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 nid01100 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.078347 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_proD_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 1400586966 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: 1.01979 Info: TIME FOR READING PDB FILE: 0.124114 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71205 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 = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 0.951276 g/cm^3 Info: ATOM DENSITY = 0.0980019 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 21.4523 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000399113 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.223384 s, 3321.91 MB of memory in use Info: Startup phase 2 took 0.000484943 s, 3321.91 MB of memory in use Info: Startup phase 3 took 0.000230074 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 0.0240409 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 0.006989 s, 3327.29 MB of memory in use Info: Startup phase 6 took 0.005826 s, 3327.29 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0113411 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 0.008569 s, 3327.29 MB of memory in use Info: Startup phase 9 took 0.000272989 s, 3327.29 MB of memory in use Info: Startup phase 10 took 8.51154e-05 s, 3327.29 MB of memory in use Info: Finished startup at 21.7339 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 -8.26942e+09 -1.24859e+10 5.48184e+10 -2.67764e+10 -8.26942e+09 -2.67764e+10 3.08029e+10 GPRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26942e+09 -1.24859e+10 5.48184e+10 -2.67764e+10 -8.26943e+09 -2.67763e+10 3.08029e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 27.1688 9461.0691 6824.1439 70.2406 -64016.0023 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 6.08324e+08 -2.03151e+08 -2.01357e+08 -2.03151e+08 6.53291e+08 -2.63323e+08 -2.01357e+08 -2.63323e+08 4.43534e+08 GPRESSURE: 1 6.08323e+08 -2.03151e+08 -2.01357e+08 -2.03152e+08 6.53291e+08 -2.63325e+08 -2.01358e+08 -2.63321e+08 4.43529e+08 ENERGY: 1 326.8840 9589.8771 6828.9723 74.5244 -63999.9481 673820729.7649 0.0000 0.0000 0.0000 673773550.0746 0.0000 673773550.0746 673773550.0746 0.0000 568383258.8619 568380692.8359 329585.6008 568383258.8619 568380692.8359 MINIMIZER SLOWLY MOVING 211 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 5.12781e+07 4.89077e+06 2.04352e+06 4.89077e+06 4.5201e+07 -6.12629e+06 2.04352e+06 -6.12629e+06 2.61511e+07 GPRESSURE: 2 5.12754e+07 4.89018e+06 2.04359e+06 4.89012e+06 4.5202e+07 -6.12869e+06 2.04146e+06 -6.12561e+06 2.61456e+07 ENERGY: 2 1005.0252 9882.1210 6838.6359 79.2203 -63986.0791 48439797.5490 0.0000 0.0000 0.0000 48393616.4722 0.0000 48393616.4722 48393616.4722 0.0000 40876751.9484 40874348.2265 329585.6008 40876751.9484 40874348.2265 MINIMIZER SLOWLY MOVING 151 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.80586e+07 2.06747e+07 1.09208e+06 2.06747e+07 2.16068e+07 -261484 1.09208e+06 -261484 2.58907e+06 GPRESSURE: 3 2.80552e+07 2.06731e+07 1.09229e+06 2.06732e+07 2.16085e+07 -264056 1.09036e+06 -261348 2.58435e+06 ENERGY: 3 1791.6246 10229.7845 6847.4857 81.5494 -63979.9522 20631004.0025 0.0000 0.0000 0.0000 20585974.4944 0.0000 20585974.4944 20585974.4944 0.0000 17418158.9813 17416014.9393 329585.6008 17418158.9813 17416014.9393 LDB: ============= START OF LOAD BALANCING ============== 21.8147 LDB: ============== END OF LOAD BALANCING =============== 21.8157 LDB: =============== DONE WITH MIGRATION ================ 21.8167 MINIMIZER SLOWLY MOVING 117 ATOMS WITH BAD CONTACTS DOWNHILL Info: useSync: 1 useProxySync: 0 PRESSURE: 4 1.0458e+07 4.58771e+06 -2.11599e+06 4.58771e+06 2.71468e+06 -1.09083e+06 -2.11599e+06 -1.09083e+06 952990 GPRESSURE: 4 1.04546e+07 4.58471e+06 -2.11609e+06 4.58461e+06 2.71636e+06 -1.09251e+06 -2.11786e+06 -1.09055e+06 948628 ENERGY: 4 2630.5268 10585.5893 6855.6553 84.8738 -63978.8559 5564712.0286 0.0000 0.0000 0.0000 5520889.8179 0.0000 5520889.8179 5520889.8179 0.0000 4708561.6880 4706514.3407 329585.6008 4708561.6880 4706514.3407 MINIMIZER SLOWLY MOVING 88 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.4226e+06 231043 -509571 231043 211975 -88280.8 -509571 -88280.8 326777 GPRESSURE: 5 1.41861e+06 227335 -509617 229013 213638 -89551.5 -511875 -88038.3 322804 ENERGY: 5 3329.6417 10919.6333 6860.5434 86.4604 -63979.8835 758362.2880 0.0000 0.0000 0.0000 715578.6833 0.0000 715578.6833 715578.6833 0.0000 653783.5207 651684.7854 329585.6008 653783.5207 651684.7854 MINIMIZER SLOWLY MOVING 64 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 220994 -10850.2 -95971.3 -10850.2 74962.7 8938.04 -95971.3 8938.04 116689 GPRESSURE: 6 217254 -14147.9 -96212 -12548 76210 8067.43 -98003.4 9462.65 113107 ENERGY: 6 3940.3796 11234.3205 6865.8237 89.2129 -63981.3058 146756.8341 0.0000 0.0000 0.0000 104905.2649 0.0000 104905.2649 104905.2649 0.0000 137548.8562 135523.4487 329585.6008 137548.8562 135523.4487 MINIMIZER SLOWLY MOVING 42 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 71122.4 -8239.98 -21906.2 -8239.98 52653 7152.79 -21906.2 7152.79 62235.7 GPRESSURE: 7 67102.5 -10422 -21787.4 -10282.1 52799 6226.54 -22900.9 7485.65 58660.9 ENERGY: 7 4417.0113 11478.8544 6873.7194 95.1735 -63982.5473 57415.4108 0.0000 0.0000 0.0000 16297.6221 0.0000 16297.6221 16297.6221 0.0000 62003.7001 59520.7946 329585.6008 62003.7001 59520.7946 MINIMIZER SLOWLY MOVING 22 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 45224.4 -3819.03 -5665.72 -3819.03 46491.8 3281.05 -5665.72 3281.05 45728.7 GPRESSURE: 8 41633.2 -6692.61 -5976.45 -5435.9 46246.4 2261.59 -6214.02 3290.18 41943.3 ENERGY: 8 4709.9990 11593.5752 6875.7881 98.0035 -63983.1418 38326.1714 0.0000 0.0000 0.0000 -2379.6046 0.0000 -2379.6046 -2379.6046 0.0000 45814.9730 43274.2814 329585.6008 45814.9730 43274.2814 MINIMIZER SLOWLY MOVING 14 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 39821.1 -1983.4 -1328.27 -1983.4 43991.9 1904.08 -1328.27 1904.08 40017.6 GPRESSURE: 9 36260.9 -4315.39 -1159.68 -3468.23 43647.8 956.063 -2061.41 1762.47 35859.7 ENERGY: 9 4914.6303 11683.4887 6876.9031 100.6592 -63983.6236 33018.5223 0.0000 0.0000 0.0000 -7389.4200 0.0000 -7389.4200 -7389.4200 0.0000 41276.8852 38589.4315 329585.6008 41276.8852 38589.4315 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 38878.7 -1491.04 -552.248 -1491.04 43443.2 1711.73 -552.248 1711.73 38966.3 GPRESSURE: 10 34946.3 -3765.96 -181.711 -2549.96 43026.5 593.225 -1220.49 1630.95 34754.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 4963.8743 11692.0797 6877.6108 103.4848 -63984.2085 32025.7588 0.0000 0.0000 0.0000 -8321.4001 0.0000 -8321.4001 -8321.4001 0.0000 40429.3825 37575.8184 329585.6008 40429.3825 37575.8184 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.20063e+08 TO 420063 PRESSURE: 11 38545.6 -1486.66 -549.432 -1486.66 43041.2 1707.63 -549.432 1707.63 38598 GPRESSURE: 11 34502.2 -3722.25 -198.27 -2532.72 42436.7 614.75 -1222.92 1647.8 34281.7 ENERGY: 11 4970.8367 11691.0017 6877.6456 103.5118 -63991.7566 31609.8321 0.0000 0.0000 0.0000 -8738.9288 0.0000 -8738.9288 -8738.9288 0.0000 40061.5969 37073.5478 329585.6008 40061.5969 37073.5478 PRESSURE: 12 38218.1 -1482.26 -546.474 -1482.26 42646.8 1703.82 -546.474 1703.82 38236.7 GPRESSURE: 12 34066.8 -3679.44 -213.744 -2515.94 41860.1 635.879 -1224.55 1664.09 33819.2 ENERGY: 12 4977.8809 11689.9647 6877.6822 103.5394 -63999.3088 31201.8461 0.0000 0.0000 0.0000 -9148.3956 0.0000 -9148.3956 -9148.3956 0.0000 39700.5367 36582.0142 329585.6008 39700.5367 36582.0142 PRESSURE: 13 37579.5 -1473.48 -540.206 -1473.48 41879.9 1696.86 -540.206 1696.86 37534.1 GPRESSURE: 13 33221.2 -3596.39 -241.694 -2483.76 40744.4 676.718 -1225.68 1694.82 32924 ENERGY: 13 4992.2143 11688.0136 6877.7608 103.5969 -64014.4119 30408.8918 0.0000 0.0000 0.0000 -9943.9344 0.0000 -9943.9344 -9943.9344 0.0000 38997.8336 35629.8357 329585.6008 38997.8336 35629.8357 PRESSURE: 14 36363.5 -1455.86 -526.375 -1455.86 40428.7 1685.44 -526.375 1685.44 36204.7 GPRESSURE: 14 31624.3 -3439.86 -286.757 -2424.18 38653.2 753.356 -1220.32 1749.71 31245.9 ENERGY: 14 5021.8578 11684.6041 6877.9404 103.7203 -64044.6630 28909.7871 0.0000 0.0000 0.0000 -11446.7533 0.0000 -11446.7533 -11446.7533 0.0000 37665.6504 33841.1329 329585.6008 37665.6504 33841.1329 PRESSURE: 15 34152 -1420.61 -495.011 -1420.61 37820.2 1669.68 -495.011 1669.68 33816.1 GPRESSURE: 15 28765.2 -3160.45 -342.274 -2320.56 34963.1 887.54 -1186.67 1836.03 28284.7 ENERGY: 15 5085.0236 11679.7599 6878.3893 104.0014 -64105.1668 26221.2964 0.0000 0.0000 0.0000 -14136.6962 0.0000 -14136.6962 -14136.6962 0.0000 35262.7903 30671.0131 329585.6008 35262.7903 30671.0131 PRESSURE: 16 30447.6 -1351.17 -426.036 -1351.17 33543.8 1651.28 -426.036 1651.28 29907.6 GPRESSURE: 16 24114.7 -2707.88 -364.46 -2154.97 29117.7 1089.98 -1069.45 1934.63 23602 ENERGY: 16 5226.6451 11678.0059 6879.6583 104.7010 -64226.3063 21843.0816 0.0000 0.0000 0.0000 -18494.2143 0.0000 -18494.2143 -18494.2143 0.0000 31299.6714 25611.4941 329585.6008 31299.6714 25611.4941 PRESSURE: 17 25033.8 -1223.2 -299.183 -1223.2 27509.1 1611.94 -299.183 1611.94 24432 GPRESSURE: 17 17677.9 -2085.04 -265.63 -1908.43 21367 1303.28 -804.255 1947.88 17444.7 ENERGY: 17 5569.2361 11706.5121 6883.7898 106.6519 -64469.0124 15798.6265 0.0000 0.0000 0.0000 -24404.1960 0.0000 -24404.1960 -24404.1960 0.0000 25658.2862 18829.8698 329585.6008 25658.2862 18829.8698 PRESSURE: 18 18537.2 -1029.15 -156.619 -1029.15 20570.6 1456.32 -156.619 1456.32 18275.8 GPRESSURE: 18 10740.1 -1422 -31.8454 -1560.44 13454.3 1352.44 -485.55 1699.9 11333 ENERGY: 18 6477.0323 11893.6693 6899.7658 112.7611 -64956.6258 9379.0019 0.0000 0.0000 0.0000 -30194.3953 0.0000 -30194.3953 -30194.3953 0.0000 19127.8672 11842.4580 329585.6008 19127.8672 11842.4580 PRESSURE: 19 12286.6 -861.978 -146.36 -861.978 14014.3 1090.65 -146.36 1090.65 12730.1 GPRESSURE: 19 5613.61 -971.675 194.739 -1231.7 7916.41 1195.03 -440.755 1163.02 7372.16 ENERGY: 19 9056.4133 12801.5046 6950.1830 133.5223 -65940.7999 4996.7027 0.0000 0.0000 0.0000 -32002.4740 0.0000 -32002.4740 -32002.4740 0.0000 13010.3449 6967.3931 329585.6008 13010.3449 6967.3931 LDB: ============= START OF LOAD BALANCING ============== 22.0802 LDB: Largest compute 806 load 0.057350 is 40.5% of average load 0.141517 LDB: Average compute 0.005645 is 4.0% of average load 0.141517 LDB: Partitioning computes with target load 0.014152 LDB: Partitioning compute 136 with load 0.038804 by 3 LDB: Partitioning compute 1312 with load 0.052079 by 4 LDB: Partitioning compute 1316 with load 0.018012 by 2 LDB: Partitioning compute 1326 with load 0.015279 by 2 LDB: Partitioning compute 157 with load 0.026454 by 2 LDB: Partitioning compute 1774 with load 0.043810 by 4 LDB: Partitioning compute 101 with load 0.035159 by 3 LDB: Partitioning compute 542 with load 0.046873 by 4 LDB: Partitioning compute 556 with load 0.018182 by 2 LDB: Partitioning compute 122 with load 0.034403 by 3 LDB: Partitioning compute 1004 with load 0.048544 by 4 LDB: Partitioning compute 1018 with load 0.016083 by 2 LDB: Partitioning compute 116 with load 0.030542 by 3 LDB: Partitioning compute 872 with load 0.049222 by 4 LDB: Partitioning compute 886 with load 0.014330 by 2 LDB: Partitioning compute 102 with load 0.031608 by 3 LDB: Partitioning compute 564 with load 0.053580 by 4 LDB: Partitioning compute 578 with load 0.016792 by 2 LDB: Partitioning compute 103 with load 0.038194 by 3 LDB: Partitioning compute 586 with load 0.044758 by 4 LDB: Partitioning compute 600 with load 0.019075 by 2 LDB: Partitioning compute 165 with load 0.030020 by 3 LDB: Partitioning compute 1950 with load 0.043851 by 4 LDB: Partitioning compute 159 with load 0.035804 by 3 LDB: Partitioning compute 1818 with load 0.045432 by 4 LDB: Partitioning compute 1822 with load 0.016179 by 2 LDB: Partitioning compute 110 with load 0.031431 by 3 LDB: Partitioning compute 740 with load 0.041410 by 3 LDB: Partitioning compute 152 with load 0.034022 by 3 LDB: Partitioning compute 1664 with load 0.043687 by 4 LDB: Partitioning compute 148 with load 0.037070 by 3 LDB: Partitioning compute 1576 with load 0.046291 by 4 LDB: Partitioning compute 131 with load 0.033576 by 3 LDB: Partitioning compute 1202 with load 0.047114 by 4 LDB: Partitioning compute 1216 with load 0.016869 by 2 LDB: Partitioning compute 96 with load 0.033655 by 3 LDB: Partitioning compute 432 with load 0.050906 by 4 LDB: Partitioning compute 436 with load 0.017331 by 2 LDB: Partitioning compute 446 with load 0.019386 by 2 LDB: Partitioning compute 139 with load 0.031551 by 3 LDB: Partitioning compute 1378 with load 0.041053 by 3 LDB: Partitioning compute 143 with load 0.037428 by 3 LDB: Partitioning compute 1466 with load 0.047365 by 4 LDB: Partitioning compute 1480 with load 0.016280 by 2 LDB: Partitioning compute 128 with load 0.015549 by 2 LDB: Partitioning compute 1136 with load 0.030396 by 3 LDB: Partitioning compute 164 with load 0.031033 by 3 LDB: Partitioning compute 1928 with load 0.042776 by 4 LDB: Partitioning compute 91 with load 0.027861 by 2 LDB: Partitioning compute 322 with load 0.052082 by 4 LDB: Partitioning compute 336 with load 0.016722 by 2 LDB: Partitioning compute 88 with load 0.034297 by 3 LDB: Partitioning compute 256 with load 0.048229 by 4 LDB: Partitioning compute 260 with load 0.015995 by 2 LDB: Partitioning compute 270 with load 0.019362 by 2 LDB: Partitioning compute 117 with load 0.036205 by 3 LDB: Partitioning compute 894 with load 0.045752 by 4 LDB: Partitioning compute 898 with load 0.015816 by 2 LDB: Partitioning compute 109 with load 0.036529 by 3 LDB: Partitioning compute 718 with load 0.043666 by 4 LDB: Partitioning compute 722 with load 0.014676 by 2 LDB: Partitioning compute 732 with load 0.016721 by 2 LDB: Partitioning compute 112 with load 0.025882 by 2 LDB: Partitioning compute 784 with load 0.045542 by 4 LDB: Partitioning compute 130 with load 0.036964 by 3 LDB: Partitioning compute 1180 with load 0.050103 by 4 LDB: Partitioning compute 1184 with load 0.018468 by 2 LDB: Partitioning compute 1194 with load 0.016165 by 2 LDB: Partitioning compute 134 with load 0.042676 by 4 LDB: Partitioning compute 1268 with load 0.055152 by 4 LDB: Partitioning compute 1272 with load 0.017486 by 2 LDB: Partitioning compute 1282 with load 0.018423 by 2 LDB: Partitioning compute 151 with load 0.026549 by 2 LDB: Partitioning compute 1642 with load 0.038737 by 3 LDB: Partitioning compute 107 with load 0.035367 by 3 LDB: Partitioning compute 674 with load 0.048827 by 4 LDB: Partitioning compute 678 with load 0.014799 by 2 LDB: Partitioning compute 95 with load 0.038481 by 3 LDB: Partitioning compute 410 with load 0.054057 by 4 LDB: Partitioning compute 414 with load 0.015105 by 2 LDB: Partitioning compute 424 with load 0.018454 by 2 LDB: Partitioning compute 138 with load 0.036816 by 3 LDB: Partitioning compute 1356 with load 0.052685 by 4 LDB: Partitioning compute 1360 with load 0.016095 by 2 LDB: Partitioning compute 1370 with load 0.021670 by 2 LDB: Partitioning compute 137 with load 0.037028 by 3 LDB: Partitioning compute 1334 with load 0.050210 by 4 LDB: Partitioning compute 1348 with load 0.019487 by 2 LDB: Partitioning compute 167 with load 0.023314 by 2 LDB: Partitioning compute 1994 with load 0.032327 by 3 LDB: Partitioning compute 158 with load 0.037686 by 3 LDB: Partitioning compute 1796 with load 0.051043 by 4 LDB: Partitioning compute 1800 with load 0.014426 by 2 LDB: Partitioning compute 92 with load 0.039067 by 3 LDB: Partitioning compute 344 with load 0.052989 by 4 LDB: Partitioning compute 348 with load 0.014351 by 2 LDB: Partitioning compute 358 with load 0.021569 by 2 LDB: Partitioning compute 123 with load 0.033442 by 3 LDB: Partitioning compute 1026 with load 0.048308 by 4 LDB: Partitioning compute 1040 with load 0.014997 by 2 LDB: Partitioning compute 114 with load 0.034975 by 3 LDB: Partitioning compute 828 with load 0.048286 by 4 LDB: Partitioning compute 832 with load 0.016852 by 2 LDB: Partitioning compute 842 with load 0.017636 by 2 LDB: Partitioning compute 144 with load 0.034424 by 3 LDB: Partitioning compute 1488 with load 0.047695 by 4 LDB: Partitioning compute 1502 with load 0.017531 by 2 LDB: Partitioning compute 141 with load 0.038367 by 3 LDB: Partitioning compute 1422 with load 0.055020 by 4 LDB: Partitioning compute 1436 with load 0.016701 by 2 LDB: Partitioning compute 89 with load 0.030833 by 3 LDB: Partitioning compute 278 with load 0.039259 by 3 LDB: Partitioning compute 292 with load 0.016406 by 2 LDB: Partitioning compute 99 with load 0.029974 by 3 LDB: Partitioning compute 498 with load 0.042024 by 3 LDB: Partitioning compute 512 with load 0.017031 by 2 LDB: Partitioning compute 166 with load 0.031362 by 3 LDB: Partitioning compute 1972 with load 0.040245 by 3 LDB: Partitioning compute 145 with load 0.033309 by 3 LDB: Partitioning compute 1510 with load 0.038704 by 3 LDB: Partitioning compute 1524 with load 0.016979 by 2 LDB: Partitioning compute 124 with load 0.039695 by 3 LDB: Partitioning compute 1048 with load 0.043957 by 4 LDB: Partitioning compute 1062 with load 0.017025 by 2 LDB: Partitioning compute 160 with load 0.026823 by 2 LDB: Partitioning compute 1840 with load 0.034589 by 3 LDB: Partitioning compute 87 with load 0.025666 by 2 LDB: Partitioning compute 234 with load 0.040131 by 3 LDB: Partitioning compute 248 with load 0.017628 by 2 LDB: Partitioning compute 104 with load 0.027171 by 2 LDB: Partitioning compute 608 with load 0.033839 by 3 LDB: Partitioning compute 622 with load 0.015548 by 2 LDB: Partitioning compute 111 with load 0.030541 by 3 LDB: Partitioning compute 762 with load 0.038004 by 3 LDB: Partitioning compute 766 with load 0.014542 by 2 LDB: Partitioning compute 776 with load 0.014587 by 2 LDB: Partitioning compute 93 with load 0.033851 by 3 LDB: Partitioning compute 366 with load 0.042960 by 4 LDB: Partitioning compute 380 with load 0.016922 by 2 LDB: Partitioning compute 113 with load 0.040704 by 3 LDB: Partitioning compute 806 with load 0.057350 by 5 LDB: Partitioning compute 810 with load 0.015048 by 2 LDB: Partitioning compute 820 with load 0.019560 by 2 LDB: Partitioning compute 105 with load 0.027895 by 2 LDB: Partitioning compute 630 with load 0.043892 by 4 LDB: Partitioning compute 155 with load 0.030942 by 3 LDB: Partitioning compute 1730 with load 0.045565 by 4 LDB: Partitioning compute 98 with load 0.024109 by 2 LDB: Partitioning compute 476 with load 0.037066 by 3 LDB: Partitioning compute 125 with load 0.021068 by 2 LDB: Partitioning compute 1070 with load 0.036057 by 3 LDB: Partitioning compute 153 with load 0.025491 by 2 LDB: Partitioning compute 1686 with load 0.034326 by 3 LDB: Partitioning compute 150 with load 0.028396 by 3 LDB: Partitioning compute 1620 with load 0.038864 by 3 LDB: Partitioning compute 90 with load 0.025469 by 2 LDB: Partitioning compute 300 with load 0.030476 by 3 LDB: Partitioning compute 154 with load 0.031243 by 3 LDB: Partitioning compute 1708 with load 0.046910 by 4 LDB: Partitioning compute 146 with load 0.019565 by 2 LDB: Partitioning compute 1532 with load 0.031173 by 3 LDB: Partitioning compute 149 with load 0.033587 by 3 LDB: Partitioning compute 1598 with load 0.044455 by 4 LDB: Partitioning compute 1602 with load 0.014903 by 2 LDB: Partitioning compute 97 with load 0.029972 by 3 LDB: Partitioning compute 454 with load 0.033806 by 3 LDB: Partitioning compute 468 with load 0.015451 by 2 LDB: Partitioning compute 118 with load 0.031901 by 3 LDB: Partitioning compute 916 with load 0.037573 by 3 LDB: Partitioning compute 84 with load 0.026342 by 2 LDB: Partitioning compute 168 with load 0.047703 by 4 LDB: Partitioning compute 182 with load 0.014618 by 2 LDB: Partitioning compute 147 with load 0.029195 by 3 LDB: Partitioning compute 1554 with load 0.051001 by 4 LDB: Partitioning compute 126 with load 0.031632 by 3 LDB: Partitioning compute 1092 with load 0.043407 by 4 LDB: Partitioning compute 1106 with load 0.015942 by 2 LDB: Partitioning compute 132 with load 0.031399 by 3 LDB: Partitioning compute 1224 with load 0.041718 by 3 LDB: Partitioning compute 1228 with load 0.015707 by 2 LDB: Partitioning compute 1238 with load 0.016278 by 2 LDB: Partitioning compute 127 with load 0.031968 by 3 LDB: Partitioning compute 1114 with load 0.028438 by 3 LDB: Partitioning compute 1118 with load 0.015875 by 2 LDB: Partitioning compute 1128 with load 0.018053 by 2 LDB: Partitioning compute 162 with load 0.026388 by 2 LDB: Partitioning compute 1884 with load 0.038147 by 3 LDB: Partitioning compute 85 with load 0.031955 by 3 LDB: Partitioning compute 190 with load 0.048362 by 4 LDB: Partitioning compute 194 with load 0.015681 by 2 LDB: Partitioning compute 204 with load 0.018579 by 2 LDB: Partitioning compute 140 with load 0.029774 by 3 LDB: Partitioning compute 1400 with load 0.043132 by 4 LDB: Partitioning compute 1414 with load 0.016377 by 2 LDB: Partitioning compute 106 with load 0.032293 by 3 LDB: Partitioning compute 652 with load 0.047001 by 4 LDB: Partitioning compute 656 with load 0.016906 by 2 LDB: Partitioning compute 666 with load 0.014545 by 2 LDB: Partitioning compute 119 with load 0.032817 by 3 LDB: Partitioning compute 938 with load 0.045197 by 4 LDB: Partitioning compute 108 with load 0.037105 by 3 LDB: Partitioning compute 696 with load 0.054695 by 4 LDB: Partitioning compute 700 with load 0.017115 by 2 LDB: Partitioning compute 710 with load 0.014294 by 2 LDB: Partitioning compute 161 with load 0.031944 by 3 LDB: Partitioning compute 1862 with load 0.044337 by 4 LDB: Partitioning compute 115 with load 0.039429 by 3 LDB: Partitioning compute 850 with load 0.049285 by 4 LDB: Partitioning compute 854 with load 0.014851 by 2 LDB: Partitioning compute 864 with load 0.020864 by 2 LDB: Partitioning compute 156 with load 0.032974 by 3 LDB: Partitioning compute 1752 with load 0.038476 by 3 LDB: Partitioning compute 129 with load 0.035475 by 3 LDB: Partitioning compute 1158 with load 0.055478 by 4 LDB: Partitioning compute 1172 with load 0.016359 by 2 LDB: Partitioning compute 120 with load 0.036089 by 3 LDB: Partitioning compute 960 with load 0.053879 by 4 LDB: Partitioning compute 974 with load 0.016564 by 2 LDB: Partitioning compute 121 with load 0.038743 by 3 LDB: Partitioning compute 982 with load 0.052343 by 4 LDB: Partitioning compute 986 with load 0.014265 by 2 LDB: Partitioning compute 996 with load 0.018285 by 2 LDB: Partitioning compute 94 with load 0.025683 by 2 LDB: Partitioning compute 388 with load 0.042306 by 3 LDB: Partitioning compute 163 with load 0.029106 by 3 LDB: Partitioning compute 1906 with load 0.038859 by 3 LDB: Partitioning compute 142 with load 0.034150 by 3 LDB: Partitioning compute 1444 with load 0.047477 by 4 LDB: Partitioning compute 1458 with load 0.015880 by 2 LDB: Partitioning compute 86 with load 0.035464 by 3 LDB: Partitioning compute 212 with load 0.043846 by 4 LDB: Partitioning compute 216 with load 0.016034 by 2 LDB: Partitioning compute 226 with load 0.019114 by 2 LDB: Partitioning compute 135 with load 0.037876 by 3 LDB: Partitioning compute 1290 with load 0.051804 by 4 LDB: Partitioning compute 1294 with load 0.015023 by 2 LDB: Partitioning compute 1304 with load 0.018910 by 2 LDB: Partitioning compute 100 with load 0.032137 by 3 LDB: Partitioning compute 520 with load 0.045644 by 4 LDB: Partitioning compute 534 with load 0.018131 by 2 LDB: Partitioning compute 133 with load 0.029993 by 3 LDB: Partitioning compute 1246 with load 0.053275 by 4 LDB: Partitioning compute 1260 with load 0.018012 by 2 LDB: Increased migratable compute count from 2352 to 2804 LDB: Largest unpartitionable compute is 0.008053 LDB: ============== END OF LOAD BALANCING =============== 22.0843 LDB: =============== DONE WITH MIGRATION ================ 22.0897 Info: useSync: 1 useProxySync: 0 PRESSURE: 20 10179.1 -706.507 -1068.03 -706.507 10993.2 744.846 -1068.03 744.846 13395.2 GPRESSURE: 20 6005.61 403.872 2063.43 -2902.15 12311.2 1393.29 -3378.2 -632.026 12725 Info: Initial time: 128 CPUs 0.0165787 s/step 0.191883 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 15448.2006 16792.9513 7077.9660 204.9588 -67939.9730 9983.4830 0.0000 0.0000 0.0000 -18432.4133 0.0000 -18432.4133 -18432.4133 0.0000 11522.5073 10347.2717 329585.6008 11522.5073 10347.2717 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -1808.08 13570.1 DUDX -5.23642e+07 1.22692e+07 1.21755e+08 PRESSURE: 21 13326.2 -879.59 -130.475 -879.59 15120.9 1169.19 -130.475 1169.19 13639.2 GPRESSURE: 21 6294.88 -1025.28 155.52 -1267.22 8622.79 1223.8 -413.478 1274.21 7841.64 ENERGY: 21 8378.0621 12526.2588 6946.8909 127.7248 -65711.0684 5506.5076 0.0000 0.0000 0.0000 -32225.6242 0.0000 -32225.6242 -32225.6242 0.0000 14028.7910 7586.4376 329585.6008 14028.7910 7586.4376 LINE MINIMIZER BRACKET: DX 9.82507e-05 2.97493e-05 DU -2031.23 223.15 DUDX -5.23642e+07 2.56682e+06 1.22692e+07 PRESSURE: 22 13710.8 -886.884 -126.834 -886.884 15525.6 1195.85 -126.834 1195.85 13975.1 GPRESSURE: 22 6569.3 -1046.16 141.631 -1284.04 8911.79 1234.45 -408.515 1312.25 8038.63 ENERGY: 22 8163.5452 12444.0093 6943.2840 125.9354 -65635.3072 5724.9154 0.0000 0.0000 0.0000 -32233.6180 0.0000 -32233.6180 -32233.6180 0.0000 14403.8299 7839.9059 329585.6008 14403.8299 7839.9059 LINE MINIMIZER BRACKET: DX 8.84256e-05 9.82507e-06 DU -2039.22 7.99374 DUDX -5.23642e+07 -980844 2.56682e+06 PRESSURE: 23 13603.5 -884.748 -127.723 -884.748 15412.9 1188.52 -127.723 1188.52 13881.4 GPRESSURE: 23 6491.63 -1040.17 145.468 -1279.15 8829.83 1231.44 -409.66 1301.77 7982.5 ENERGY: 23 8221.6811 12466.0677 6944.4073 126.4182 -65655.9931 5662.5187 0.0000 0.0000 0.0000 -32234.9002 0.0000 -32234.9002 -32234.9002 0.0000 14299.2379 7767.9836 329585.6008 14299.2379 7767.9836 LDB: ============= START OF LOAD BALANCING ============== 22.1585 LDB: ============== END OF LOAD BALANCING =============== 22.1587 LDB: =============== DONE WITH MIGRATION ================ 22.1602 LINE MINIMIZER BRACKET: DX 2.68518e-06 7.13988e-06 DU -1.28221 9.27595 DUDX -980844 15907.1 2.56682e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.92821e+07 TO 39282.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 24 13541.8 -888.571 -127.561 -888.571 15319.8 1181.39 -127.561 1181.39 13806.5 GPRESSURE: 24 6473.09 -1042.09 143.091 -1273.73 8760.16 1214.71 -396.654 1283.35 7948.03 ENERGY: 24 8166.2187 12435.5166 6943.3778 125.9222 -65676.4295 5618.7733 0.0000 0.0000 0.0000 -32386.6211 0.0000 -32386.6211 -32386.6211 0.0000 14222.7020 7727.0936 329585.6008 14222.7020 7727.0936 PRESSURE: 25 13480.8 -891.68 -127.407 -891.68 15228.9 1174.86 -127.407 1174.86 13732.9 GPRESSURE: 25 6455.21 -1043.07 140.986 -1267.99 8693.98 1199.32 -384.282 1266.39 7915.02 ENERGY: 25 8111.1670 12405.1358 6942.1718 125.4288 -65696.8682 5576.7966 0.0000 0.0000 0.0000 -32536.1682 0.0000 -32536.1682 -32536.1682 0.0000 14147.5577 7688.0693 329585.6008 14147.5577 7688.0693 PRESSURE: 26 13360.8 -896.058 -127.169 -896.058 15053.3 1163.47 -127.169 1163.47 13589.3 GPRESSURE: 26 6421.23 -1042.69 137.496 -1255.7 8571.14 1172.2 -361.321 1236.45 7853.14 ENERGY: 26 8002.2991 12344.8929 6939.3306 124.4501 -65737.7568 5497.7819 0.0000 0.0000 0.0000 -32829.0021 0.0000 -32829.0021 -32829.0021 0.0000 14001.1340 7615.1719 329585.6008 14001.1340 7615.1719 PRESSURE: 27 13127.6 -898.61 -126.852 -898.61 14723.4 1146.52 -126.852 1146.52 13314.8 GPRESSURE: 27 6359.36 -1034.17 133.132 -1228.07 8358.36 1130.61 -321.342 1190.16 7744.3 ENERGY: 27 7789.5309 12226.5387 6932.6646 122.5255 -65819.5430 5357.2922 0.0000 0.0000 0.0000 -33390.9910 0.0000 -33390.9910 -33390.9910 0.0000 13721.9130 7487.3371 329585.6008 13721.9130 7487.3371 PRESSURE: 28 12681.9 -884.628 -126.392 -884.628 14130.3 1129.97 -126.392 1129.97 12807.2 GPRESSURE: 28 6255.83 -994.414 131.822 -1162.23 8032.8 1084.62 -259.42 1137.35 7575.04 ENERGY: 28 7384.0606 11998.7636 6919.3375 118.8126 -65983.1809 5132.9608 0.0000 0.0000 0.0000 -34429.2459 0.0000 -34429.2459 -34429.2459 0.0000 13206.4796 7287.8909 329585.6008 13206.4796 7287.8909 PRESSURE: 29 11852.6 -807.305 -123.083 -807.305 13115.9 1136.59 -123.083 1136.59 11907.1 GPRESSURE: 29 6114.48 -858.825 147.452 -1003.01 7633.06 1080.26 -181.57 1124.19 7375.06 ENERGY: 29 6654.8806 11580.7266 6899.3963 111.9730 -66311.1904 4845.8224 0.0000 0.0000 0.0000 -36218.3915 0.0000 -36218.3915 -36218.3915 0.0000 12291.8495 7040.8692 329585.6008 12291.8495 7040.8692 PRESSURE: 30 10376.7 -537.097 -86.4496 -537.097 11492.5 1246.1 -86.4496 1246.1 10415.8 GPRESSURE: 30 6028.93 -445.569 267.909 -625.319 7422.94 1292.03 -106.745 1310.44 7379.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 5534.3756 10896.7813 6873.9157 101.0040 -66969.0003 4721.6439 0.0000 0.0000 0.0000 -38841.2798 0.0000 -38841.2798 -38841.2798 0.0000 10761.6819 6943.9144 329585.6008 10761.6819 6943.9144 PRESSURE: 31 8631 1076.13 421.599 1076.13 10531.4 2279.73 421.599 2279.73 9175.08 GPRESSURE: 31 6726.98 2115.07 2468.59 463.446 10515.1 4544.14 -218.806 3271.85 10348 ENERGY: 31 4716.0658 10108.7680 6843.1022 94.2652 -68292.9311 6932.8029 0.0000 0.0000 0.0000 -39597.9270 0.0000 -39597.9270 -39597.9270 0.0000 9445.8446 9196.7082 329585.6008 9445.8446 9196.7082 PRESSURE: 32 58058.7 -30384.9 -79426.3 -30384.9 642524 342951 -79426.3 342951 291771 GPRESSURE: 32 94317.9 -15975.1 -55906.3 -35581.8 681865 422566 -125347 335500 303859 ENERGY: 32 9218.6629 10512.0370 6848.5194 433.3829 -70971.0312 396933.1738 0.0000 0.0000 0.0000 352974.7447 0.0000 352974.7447 352974.7447 0.0000 330784.7957 360014.1514 329585.6008 330784.7957 360014.1514 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -756.647 392573 DUDX -1.57034e+07 1.60089e+07 4.3456e+08 PRESSURE: 33 9030.61 49.0971 80.4273 49.0971 10304.3 1597.37 80.4273 1597.37 9262.05 GPRESSURE: 33 6248.18 459.129 853.696 -66.8839 8212.21 2180.98 -78.8582 1977.19 8254.64 ENERGY: 33 4823.7606 10350.9525 6853.7689 94.0086 -67732.8377 5379.8011 0.0000 0.0000 0.0000 -40230.5461 0.0000 -40230.5461 -40230.5461 0.0000 9532.3277 7571.6743 329585.6008 9532.3277 7571.6743 LINE MINIMIZER BRACKET: DX 0.000147949 0.000108051 DU -1389.27 632.619 DUDX -1.57034e+07 -2.09986e+06 1.60089e+07 PRESSURE: 34 8936.19 138.553 109.441 138.553 10253.9 1655.3 109.441 1655.3 9200.79 GPRESSURE: 34 6292.92 600.533 972.32 -2.4588 8387.56 2353.08 -83.3075 2088.31 8425.46 ENERGY: 34 4789.3679 10311.6299 6852.1618 93.7375 -67806.6690 5511.5638 0.0000 0.0000 0.0000 -40248.2080 0.0000 -40248.2080 -40248.2080 0.0000 9463.6389 7701.9804 329585.6008 9463.6389 7701.9804 LINE MINIMIZER BRACKET: DX 1.42616e-05 9.37894e-05 DU -17.6619 650.281 DUDX -2.09986e+06 -354593 1.60089e+07 PRESSURE: 35 8879.33 202.752 130.453 202.752 10230.3 1697.11 130.453 1697.11 9167.18 GPRESSURE: 35 6325.18 702.437 1060.95 41.1027 8517.91 2481.34 -87.6381 2168.47 8550.6 ENERGY: 35 4770.0704 10287.0078 6851.1359 93.6047 -67855.2345 5607.5596 0.0000 0.0000 0.0000 -40245.8560 0.0000 -40245.8560 -40245.8560 0.0000 9425.6153 7797.8995 329585.6008 9425.6153 7797.8995 LINE MINIMIZER BRACKET: DX 1.42616e-05 9.37894e-06 DU -17.6619 2.35201 DUDX -2.09986e+06 -354593 866508 PRESSURE: 36 8919.07 156.884 115.427 156.884 10246.2 1667.21 115.427 1667.21 9190.38 GPRESSURE: 36 6302.12 629.594 997.341 10.2024 8424.42 2389.3 -84.4491 2111.17 8461 ENERGY: 36 4783.4430 10304.3173 6851.8588 93.6948 -67820.8918 5538.8763 0.0000 0.0000 0.0000 -40248.7016 0.0000 -40248.7016 -40248.7016 0.0000 9451.8823 7729.1819 329585.6008 9451.8823 7729.1819 LINE MINIMIZER BRACKET: DX 2.74684e-06 6.6321e-06 DU -0.49355 2.84556 DUDX -354593 -3429.89 866508 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.40219e+07 TO 64021.9 PRESSURE: 37 8486.94 -182.189 -158.019 -182.189 9705.6 1300.58 -158.019 1300.58 8480.05 GPRESSURE: 37 6084.55 28.4817 286.517 -137.353 7616.23 1534.04 -173.909 1369.41 7423.17 ENERGY: 37 4750.9976 10283.2756 6850.6342 91.3347 -67851.6385 4941.3548 0.0000 0.0000 0.0000 -40934.0415 0.0000 -40934.0415 -40934.0415 0.0000 8890.8640 7041.3194 329585.6008 8890.8640 7041.3194 PRESSURE: 38 8244.12 -321.56 -249.888 -321.56 9402.39 1160.33 -249.888 1160.33 8146.08 GPRESSURE: 38 5936.34 -192.978 59.4046 -217.407 7250.9 1237.95 -198.118 1113.57 7025.36 ENERGY: 38 4721.1997 10264.9407 6849.4715 89.0395 -67882.3621 4661.1607 0.0000 0.0000 0.0000 -41296.5500 0.0000 -41296.5500 -41296.5500 0.0000 8597.5284 6737.5339 329585.6008 8597.5284 6737.5339 PRESSURE: 39 7924.5 -442.689 -281.06 -442.689 9009.62 1075.83 -281.06 1075.83 7811.72 GPRESSURE: 39 5724.7 -360.919 -54.1627 -312.044 6867.88 1060.85 -188.285 967.701 6738.2 ENERGY: 39 4667.3273 10237.1275 6847.3510 84.6399 -67943.7814 4384.3797 0.0000 0.0000 0.0000 -41722.9560 0.0000 -41722.9560 -41722.9560 0.0000 8248.6112 6443.5936 329585.6008 8248.6112 6443.5936 LDB: ============= START OF LOAD BALANCING ============== 22.4267 LDB: Largest compute 3231 load 0.015225 is 10.7% of average load 0.142811 LDB: Average compute 0.004705 is 3.3% of average load 0.142811 LDB: TIME 22.4289 LOAD: AVG 0.142811 MAX 0.262018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.29 MB LDB: TIME 22.4375 LOAD: AVG 0.142811 MAX 0.171351 PROXIES: TOTAL 1010 MAXPE 17 MAXPATCH 17 TorusLB MEM: 3327.29 MB LDB: ============== END OF LOAD BALANCING =============== 22.4448 LDB: =============== DONE WITH MIGRATION ================ 22.4499 Info: useSync: 1 useProxySync: 0 PRESSURE: 40 7827.04 -340.496 383.108 -340.496 8615.3 1459.22 383.108 1459.22 8558.33 GPRESSURE: 40 6012.8 -258.568 540.765 -60.697 6585.63 1402.24 862.528 1346.4 7667.81 Info: Initial time: 128 CPUs 0.0164269 s/step 0.190126 days/ns 3339.29 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 4569.1440 10220.0819 6844.0607 76.5907 -68066.3235 4767.6247 0.0000 0.0000 0.0000 -41588.8215 0.0000 -41588.8215 -41588.8215 0.0000 8333.5563 6755.4134 329585.6008 8333.5563 6755.4134 LINE MINIMIZER BRACKET: DX 3.2e-05 6.4e-05 DU -426.406 134.135 DUDX -1.7883e+07 -1.00198e+07 3.39597e+07 PRESSURE: 41 7746.35 -483.281 -223.056 -483.281 8774.56 1090.84 -223.056 1090.84 7717.58 GPRESSURE: 41 5631.86 -415.416 -33.0737 -339.528 6668.36 1045.88 -100.402 961.829 6709.37 ENERGY: 41 4626.0724 10223.7582 6845.8283 81.1903 -67994.4986 4299.4068 0.0000 0.0000 0.0000 -41918.2426 0.0000 -41918.2426 -41918.2426 0.0000 8079.4931 6336.5304 329585.6008 8079.4931 6336.5304 LINE MINIMIZER BRACKET: DX 2.64644e-05 3.75356e-05 DU -195.287 329.421 DUDX -1.00198e+07 -4.07613e+06 3.39597e+07 PRESSURE: 42 7720.8 -483.747 -190.715 -483.747 8731.56 1108.37 -190.715 1108.37 7733.45 GPRESSURE: 42 5630.38 -417.904 -8.76372 -333.686 6634.45 1058.42 -53.1832 975.397 6739.48 ENERGY: 42 4616.9824 10221.9936 6845.5169 80.4379 -68005.9000 4304.8667 0.0000 0.0000 0.0000 -41936.1024 0.0000 -41936.1024 -41936.1024 0.0000 8061.9368 6334.7671 329585.6008 8061.9368 6334.7671 LINE MINIMIZER BRACKET: DX 5.95222e-06 3.15834e-05 DU -17.8598 347.281 DUDX -4.07613e+06 -1.8255e+06 3.39597e+07 PRESSURE: 43 7710.57 -481.995 -168.531 -481.995 8710.57 1121.08 -168.531 1121.08 7751.2 GPRESSURE: 43 5634.48 -417.006 9.19629 -327.524 6618.47 1068.7 -20.4203 986.221 6764.74 ENERGY: 43 4612.1739 10221.2422 6845.3565 80.0421 -68011.9481 4313.5269 0.0000 0.0000 0.0000 -41939.6064 0.0000 -41939.6064 -41939.6064 0.0000 8057.4489 6339.2294 329585.6008 8057.4489 6339.2294 LINE MINIMIZER BRACKET: DX 3.15834e-06 2.8425e-05 DU -3.504 350.785 DUDX -1.8255e+06 -355801 3.39597e+07 PRESSURE: 44 7703.71 -478.981 -144.84 -478.981 8692.9 1135 -144.84 1135 7774.01 GPRESSURE: 44 5641.72 -414.585 29.1443 -319.723 6605.44 1080.58 14.9018 998.648 6794.35 ENERGY: 44 4607.8533 10220.6748 6845.2149 79.6881 -68017.4043 4325.4661 0.0000 0.0000 0.0000 -41938.5071 0.0000 -41938.5071 -41938.5071 0.0000 8056.8707 6347.1716 329585.6008 8056.8707 6347.1716 LINE MINIMIZER BRACKET: DX 3.15834e-06 2.8425e-06 DU -3.504 1.09936 DUDX -1.8255e+06 -355801 1.1759e+06 PRESSURE: 45 7708.71 -481.397 -163.198 -481.397 8706.23 1124.19 -163.198 1124.19 7756.03 GPRESSURE: 45 5635.88 -416.567 13.6261 -325.857 6615.23 1071.3 -12.5006 988.947 6771.19 ENERGY: 45 4611.1382 10221.0969 6845.3223 79.9571 -68013.2556 4316.0061 0.0000 0.0000 0.0000 -41939.7349 0.0000 -41939.7349 -41939.7349 0.0000 8056.9893 6340.7668 329585.6008 8056.9893 6340.7668 LINE MINIMIZER BRACKET: DX 6.81001e-07 2.1615e-06 DU -0.128436 1.2278 DUDX -355801 -8396.35 1.1759e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.74916e+07 TO 17491.6 PRESSURE: 46 7497.93 -500.168 -218.029 -500.168 8473.04 1057.56 -218.029 1057.56 7494.12 GPRESSURE: 46 5497.24 -447.369 -41.051 -371.359 6460.99 987.934 -100.801 927.739 6589.57 ENERGY: 46 4533.2193 10163.4383 6843.2637 77.3152 -68063.9281 4144.5157 0.0000 0.0000 0.0000 -42302.1759 0.0000 -42302.1759 -42302.1759 0.0000 7821.6971 6182.5985 329585.6008 7821.6971 6182.5985 PRESSURE: 47 7301.89 -509.504 -253.654 -509.504 8255.24 1008.72 -253.654 1008.72 7273.8 GPRESSURE: 47 5380.74 -468.922 -76.6409 -402.466 6322.68 923.628 -157.657 881.293 6449.61 ENERGY: 47 4458.3482 10108.0452 6841.2917 74.7913 -68114.6005 4002.6450 0.0000 0.0000 0.0000 -42629.4790 0.0000 -42629.4790 -42629.4790 0.0000 7610.3066 6051.0080 329585.6008 7610.3066 6051.0080 PRESSURE: 48 6938.78 -512.235 -293.633 -512.235 7853.12 941.148 -293.633 941.148 6904.82 GPRESSURE: 48 5189.11 -495.096 -117.537 -442.001 6082.9 827.754 -221.47 813.579 6240.73 ENERGY: 48 4318.1990 10003.8938 6837.6113 70.0850 -68215.9656 3775.8509 0.0000 0.0000 0.0000 -43210.3256 0.0000 -43210.3256 -43210.3256 0.0000 7232.2410 5837.5793 329585.6008 7232.2410 5837.5793 PRESSURE: 49 6275.95 -490.929 -326.763 -490.929 7141.36 857.904 -326.763 857.904 6296.39 GPRESSURE: 49 4893.68 -513.902 -154.523 -488.517 5713.77 695.407 -272.347 722.021 5953.94 ENERGY: 49 4079.1324 9821.0328 6831.3112 61.9519 -68418.7848 3451.4438 0.0000 0.0000 0.0000 -44173.9127 0.0000 -44173.9127 -44173.9127 0.0000 6571.2363 5520.4609 329585.6008 6571.2363 5520.4609 PRESSURE: 50 5060.5 -426.514 -359.572 -426.514 5971.83 750.391 -359.572 750.391 5256.43 GPRESSURE: 50 4476.13 -509.836 -185.036 -584.217 5311.73 504.866 -286.901 586.216 5591.47 TIMING: 50 CPU: 0.850561, 0.0162061/step Wall: 0.850559, 0.0162061/step, 0.0177817 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 3782.7440 9551.2708 6822.9295 50.2017 -68824.8501 3084.8073 0.0000 0.0000 0.0000 -45532.8968 0.0000 -45532.8968 -45532.8968 0.0000 5429.5882 5126.4435 329585.6008 5429.5882 5126.4435 PRESSURE: 51 2959.48 -488.108 -313.999 -488.108 4590.71 496.903 -313.999 496.903 3553.28 GPRESSURE: 51 4415.83 -819.065 123.947 -1271.79 5933.91 -55.7696 101.385 150.623 5555.73 ENERGY: 51 3979.4854 9380.3511 6823.2804 41.0774 -69639.0574 3290.7213 0.0000 0.0000 0.0000 -46124.1418 0.0000 -46124.1418 -46124.1418 0.0000 3701.1568 5301.8222 329585.6008 3701.1568 5301.8222 PRESSURE: 52 1577.38 -883.892 -1127.63 -883.892 5098.01 2254.38 -1127.63 2254.38 3634.85 GPRESSURE: 52 7452.26 228.436 -584.672 -4599.03 12666.2 1188.04 1114.87 1664.05 10143.8 ENERGY: 52 7582.2398 10290.2277 6860.0892 63.4942 -71279.4396 8635.9946 0.0000 0.0000 0.0000 -37847.3941 0.0000 -37847.3941 -37847.3941 0.0000 3436.7483 10087.4447 329585.6008 3436.7483 10087.4447 LINE MINIMIZER BRACKET: DX 0.000370298 0.000740596 DU -591.245 8276.75 DUDX -5.49421e+06 3.06135e+06 2.60032e+07 PRESSURE: 53 3566.97 -395.54 -363.173 -395.54 4863.47 609.593 -363.173 609.593 4049.5 GPRESSURE: 53 4240.32 -578.952 -106.997 -896.308 5440.25 231.54 -133.391 365.25 5423.6 ENERGY: 53 3795.9685 9382.8514 6820.5924 42.2496 -69371.2300 3052.1396 0.0000 0.0000 0.0000 -46277.4286 0.0000 -46277.4286 -46277.4286 0.0000 4159.9817 5034.7260 329585.6008 4159.9817 5034.7260 LINE MINIMIZER BRACKET: DX 0.000248614 0.000121684 DU -744.532 153.287 DUDX -5.49421e+06 -337257 3.06135e+06 PRESSURE: 54 3496.38 -399.383 -360.434 -399.383 4823.25 600.13 -360.434 600.13 3993.54 GPRESSURE: 54 4244.45 -592.161 -93.59 -924.353 5472.97 211.172 -115.952 348.396 5428.13 ENERGY: 54 3809.8247 9380.1206 6820.7560 42.0479 -69399.5125 3066.9652 0.0000 0.0000 0.0000 -46279.7980 0.0000 -46279.7980 -46279.7980 0.0000 4104.3929 5048.5177 329585.6008 4104.3929 5048.5177 LINE MINIMIZER BRACKET: DX 1.28489e-05 0.000108835 DU -2.36943 155.656 DUDX -337257 -29025.1 3.06135e+06 PRESSURE: 55 3437.5 -403.414 -357.717 -403.414 4790.92 591.759 -357.717 591.759 3946.79 GPRESSURE: 55 4249.99 -604.876 -80.8023 -949.623 5503.47 192.754 -100.045 333.303 5433.45 ENERGY: 55 3822.5809 9378.2646 6820.9168 41.8919 -69423.4436 3081.1485 0.0000 0.0000 0.0000 -46278.6410 0.0000 -46278.6410 -46278.6410 0.0000 4058.4004 5062.3017 329585.6008 4058.4004 5062.3017 LINE MINIMIZER BRACKET: DX 1.28489e-05 1.08835e-05 DU -2.36943 1.15701 DUDX -337257 -29025.1 238722 PRESSURE: 56 3490.02 -399.781 -360.159 -399.781 4819.71 599.244 -360.159 599.244 3988.51 GPRESSURE: 56 4244.95 -593.456 -92.283 -926.995 5476.11 209.246 -114.296 346.81 5428.65 ENERGY: 56 3811.1479 9379.9016 6820.7722 42.0305 -69402.0777 3068.4134 0.0000 0.0000 0.0000 -46279.8120 0.0000 -46279.8120 -46279.8120 0.0000 4099.4145 5049.9039 329585.6008 4099.4145 5049.9039 LINE MINIMIZER BRACKET: DX 1.16709e-06 9.71639e-06 DU -0.0140318 1.17104 DUDX -29025.1 -616.684 238722 LINE MINIMIZER REDUCING GRADIENT FROM 2.17262e+07 TO 21726.2 PRESSURE: 57 3045.88 -354.07 -383.561 -354.07 3700.65 772.011 -383.561 772.011 3463.92 GPRESSURE: 57 4032.55 -544.147 -85.0753 -462.61 4312.39 415.306 -260.61 589.031 5082.04 ENERGY: 57 3776.9085 9282.7983 6814.6270 41.2879 -69552.7397 2607.0878 0.0000 0.0000 0.0000 -47030.0301 0.0000 -47030.0301 -47030.0301 0.0000 3403.4854 4475.6592 329585.6008 3403.4854 4475.6592 PRESSURE: 58 2626.99 -344.676 -390.356 -344.676 3159.41 748.073 -390.356 748.073 3041.36 GPRESSURE: 58 3882.1 -558.8 -35.4357 -400.212 3989.97 342.069 -250.023 544.403 4877.34 ENERGY: 58 3771.5268 9207.5258 6809.1694 41.0723 -69703.5945 2438.0101 0.0000 0.0000 0.0000 -47436.2901 0.0000 -47436.2901 -47436.2901 0.0000 2942.5886 4249.8038 329585.6008 2942.5886 4249.8038 PRESSURE: 59 1846.89 -392.543 -390.848 -392.543 2446.65 654.38 -390.848 654.38 2253.58 GPRESSURE: 59 3729.95 -722.788 182.491 -485.483 3892.6 13.4275 -161.422 382.794 4582.69 ENERGY: 59 3843.2590 9122.5846 6800.2724 42.2413 -70005.6901 2334.9440 0.0000 0.0000 0.0000 -47862.3888 0.0000 -47862.3888 -47862.3888 0.0000 2182.3721 4068.4124 329585.6008 2182.3721 4068.4124 LDB: ============= START OF LOAD BALANCING ============== 22.6787 LDB: Largest compute 136 load 0.020776 is 11.8% of average load 0.176326 LDB: Average compute 0.006053 is 3.4% of average load 0.176326 LDB: TIME 22.6817 LOAD: AVG 0.176326 MAX 0.222983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3357.29 MB LDB: TIME 22.6829 LOAD: AVG 0.176326 MAX 0.222983 PROXIES: TOTAL 1010 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3357.29 MB LDB: TIME 22.7246 LOAD: AVG 0.176326 MAX 0.18611 PROXIES: TOTAL 1145 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3357.29 MB LDB: ============== END OF LOAD BALANCING =============== 22.7285 LDB: =============== DONE WITH MIGRATION ================ 22.732 Info: useSync: 1 useProxySync: 0 PRESSURE: 60 279.778 -616.635 -526.177 -616.635 2018.12 727.472 -526.177 727.472 655.284 GPRESSURE: 60 3623.41 -1212 752.678 -576.585 5159.96 -977.823 -269.564 479.645 3869.42 Info: Initial time: 128 CPUs 0.0114724 s/step 0.132783 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 4322.4606 9194.8882 6789.4039 51.1312 -70610.8252 2690.5381 0.0000 0.0000 0.0000 -47562.4033 0.0000 -47562.4033 -47562.4033 0.0000 984.3948 4217.5955 329585.6008 984.3948 4217.5955 LINE MINIMIZER BRACKET: DX 0.000107685 0.00021537 DU -426.099 299.985 DUDX -6.06949e+06 -1.99836e+06 4.41791e+06 PRESSURE: 61 1407.93 -459.225 -401.462 -459.225 2190.81 620.504 -401.462 620.504 1789.49 GPRESSURE: 61 3716.89 -894.287 377.702 -592.799 4093.88 -276.657 -116.941 315.249 4425.07 ENERGY: 61 3936.1716 9112.1387 6796.2461 43.9431 -70183.8675 2375.0495 0.0000 0.0000 0.0000 -47920.3185 0.0000 -47920.3185 -47920.3185 0.0000 1796.0737 4078.6147 329585.6008 1796.0737 4078.6147 LINE MINIMIZER BRACKET: DX 6.34557e-05 0.000151914 DU -57.9297 357.915 DUDX -1.99836e+06 147820 4.41791e+06 PRESSURE: 62 1451.8 -451.561 -399.542 -451.561 2210.68 622.399 -399.542 622.399 1836.3 GPRESSURE: 62 3716.66 -875.594 356.918 -581.601 4065.02 -244.798 -119.891 319.635 4441.7 ENERGY: 62 3925.1616 9111.9212 6796.6118 43.7387 -70166.0579 2368.0138 0.0000 0.0000 0.0000 -47920.6108 0.0000 -47920.6108 -47920.6108 0.0000 1832.9252 4074.4607 329585.6008 1832.9252 4074.4607 LINE MINIMIZER BRACKET: DX 5.71101e-05 6.34557e-06 DU -58.222 0.292343 DUDX -1.99836e+06 -59009.4 147820 PRESSURE: 63 1439.48 -453.693 -400.066 -453.693 2204.98 621.824 -400.066 621.824 1823.17 GPRESSURE: 63 3716.69 -880.818 362.73 -584.751 4072.94 -253.691 -119.025 318.334 4437.07 ENERGY: 63 3928.2139 9111.9545 6796.5083 43.7953 -70171.0568 2369.9250 0.0000 0.0000 0.0000 -47920.6596 0.0000 -47920.6596 -47920.6596 0.0000 1822.5422 4075.5678 329585.6008 1822.5422 4075.5678 LINE MINIMIZER BRACKET: DX 1.78173e-06 4.56384e-06 DU -0.0488414 0.341184 DUDX -59009.4 -725.662 147820 LINE MINIMIZER REDUCING GRADIENT FROM 2.18904e+07 TO 21890.4 PRESSURE: 64 668.821 -13.9839 -440.509 -13.9839 1288.14 830.411 -440.509 830.411 1223.35 GPRESSURE: 64 2933.1 -102.618 -172.225 602.86 2842.5 605.807 -287.189 677.986 3650.29 ENERGY: 64 3750.7817 9001.0142 6784.4000 46.8368 -70385.3318 1866.9702 0.0000 0.0000 0.0000 -48935.3290 0.0000 -48935.3290 -48935.3290 0.0000 1060.1055 3141.9642 329585.6008 1060.1055 3141.9642 PRESSURE: 65 217.805 229.221 -344.848 229.221 866.591 938.153 -344.848 938.153 726.561 GPRESSURE: 65 2928.21 160.872 -115.85 1295.46 2597.33 775.959 -100.518 803.638 3213.38 ENERGY: 65 3712.9990 8928.8932 6774.3265 51.7281 -70599.4284 1795.1078 0.0000 0.0000 0.0000 -49336.3738 0.0000 -49336.3738 -49336.3738 0.0000 603.6524 2912.9706 329585.6008 603.6524 2912.9706 PRESSURE: 66 -352.854 588.735 -185.976 588.735 -306 1049.13 -185.976 1049.13 -178.036 GPRESSURE: 66 3286.81 703.584 17.398 1571.97 2258.8 928.658 -1.23986 1006.09 2548.35 ENERGY: 66 4123.5726 8939.0274 6761.7431 67.5518 -71027.5186 1904.2557 0.0000 0.0000 0.0000 -49231.3681 0.0000 -49231.3681 -49231.3681 0.0000 -278.9630 2697.9886 329585.6008 -278.9630 2697.9886 LINE MINIMIZER BRACKET: DX 9.73352e-05 0.00019467 DU -401.045 105.006 DUDX -5.92279e+06 -2.60789e+06 4.05936e+06 PRESSURE: 67 -51.8985 441.052 -238.647 441.052 462.354 1019.23 -238.647 1019.23 336.297 GPRESSURE: 67 3129.6 421.174 -35.8056 1700.55 2463.79 872.578 60.2892 922.032 2903.76 ENERGY: 67 3801.0294 8891.6955 6767.8753 57.2638 -70776.7296 1817.5887 0.0000 0.0000 0.0000 -49441.2769 0.0000 -49441.2769 -49441.2769 0.0000 248.9176 2832.3813 329585.6008 248.9176 2832.3813 LINE MINIMIZER BRACKET: DX 8.06533e-05 0.000114017 DU -104.903 209.909 DUDX -2.60789e+06 -28331 4.05936e+06 PRESSURE: 68 -83.8803 466.651 -225.373 466.651 393.622 1027.65 -225.373 1027.65 282.269 GPRESSURE: 68 3160.46 456.802 -25.3604 1727.55 2442.35 882.274 73.9559 937.111 2862.74 ENERGY: 68 3822.6899 8891.0470 6767.1126 58.1596 -70801.8335 1823.1738 0.0000 0.0000 0.0000 -49439.6506 0.0000 -49439.6506 -49439.6506 0.0000 197.3369 2821.8511 329585.6008 197.3369 2821.8511 LINE MINIMIZER BRACKET: DX 8.06533e-05 1.14017e-05 DU -104.903 1.62639 DUDX -2.60789e+06 -28331 318963 PRESSURE: 69 -55.1582 443.698 -237.278 443.698 455.606 1020.11 -237.278 1020.11 330.874 GPRESSURE: 69 3132.73 424.785 -34.7352 1703.66 2461.68 873.594 61.8046 923.577 2899.61 ENERGY: 69 3803.0910 8891.5764 6767.7974 57.3521 -70779.2481 1818.1306 0.0000 0.0000 0.0000 -49441.3006 0.0000 -49441.3006 -49441.3006 0.0000 243.7740 2831.3409 329585.6008 243.7740 2831.3409 LINE MINIMIZER BRACKET: DX 1.14017e-06 1.02615e-05 DU -0.0236861 1.65007 DUDX -28331 6468.76 318963 LINE MINIMIZER REDUCING GRADIENT FROM 5.00904e+07 TO 50090.4 PRESSURE: 70 -721.965 17.5104 -393.454 17.5104 -723.011 756.726 -393.454 756.726 -80.18 GPRESSURE: 70 1659.88 32.9499 -270.268 131.267 1434.49 614.762 -595.264 691.746 2283.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 3888.2588 8796.2829 6755.8239 63.6395 -70986.3323 1279.6883 0.0000 0.0000 0.0000 -50202.6391 0.0000 -50202.6391 -50202.6391 0.0000 -508.3852 1792.4997 329585.6008 -508.3852 1792.4997 PRESSURE: 71 -750.323 128.018 -647.987 128.018 -967.097 645.765 -647.987 645.765 -174.294 GPRESSURE: 71 1835.34 334.001 -523.195 338.475 1782.47 451.834 -927.093 418.412 2077.67 ENERGY: 71 4265.7497 8897.0354 6749.3823 71.8638 -71192.3344 1628.9153 0.0000 0.0000 0.0000 -49579.3880 0.0000 -49579.3880 -49579.3880 0.0000 -630.5710 1898.4933 329585.6008 -630.5710 1898.4933 LINE MINIMIZER BRACKET: DX 8.47769e-05 8.47769e-05 DU -761.338 623.251 DUDX -5.00904e+07 1.06558e+06 1.49175e+07 PRESSURE: 72 -695.317 10.8527 -385.355 10.8527 -681.803 761.437 -385.355 761.437 -53.5711 GPRESSURE: 72 1679.35 22.0897 -260.174 119.125 1450.42 617.386 -578.005 698.206 2326.89 ENERGY: 72 3865.9338 8797.5687 6756.7735 62.9222 -70965.6878 1275.4169 0.0000 0.0000 0.0000 -50207.0726 0.0000 -50207.0726 -50207.0726 0.0000 -476.8971 1818.8845 329585.6008 -476.8971 1818.8845 LINE MINIMIZER BRACKET: DX 7.62992e-05 8.47769e-06 DU -765.772 4.43356 DUDX -5.00904e+07 -19492.5 1.06558e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.88996e+06 TO 8889.96 PRESSURE: 73 -636.294 -31.8507 -350.316 -31.8507 -616.41 691.97 -350.316 691.97 60.2746 GPRESSURE: 73 1370.55 -13.645 -278.925 83.6311 1153.71 518.68 -485.712 593.925 2093.86 ENERGY: 73 3634.6067 8667.6479 6750.5789 58.5089 -70933.2064 1044.3529 0.0000 0.0000 0.0000 -50777.5111 0.0000 -50777.5111 -50777.5111 0.0000 -397.4763 1539.3714 329585.6008 -397.4763 1539.3714 PRESSURE: 74 -524.366 -55.3978 -331.169 -55.3978 -512.693 640.1 -331.169 640.1 205.995 GPRESSURE: 74 1146.15 -40.8175 -284.49 56.3755 923.559 457.879 -430.426 524.853 1902.09 ENERGY: 74 3432.1490 8551.1776 6744.3109 54.4680 -70900.7759 873.8130 0.0000 0.0000 0.0000 -51244.8574 0.0000 -51244.8574 -51244.8574 0.0000 -277.0214 1323.9334 329585.6008 -277.0214 1323.9334 PRESSURE: 75 -237.055 -78.127 -311.507 -78.127 -257.83 560.489 -311.507 560.489 542.728 GPRESSURE: 75 817.127 -78.9702 -279.007 17.3032 566.031 383.168 -361.487 432.286 1589.61 ENERGY: 75 3112.2073 8357.1376 6730.7451 47.5093 -70835.7542 630.1693 0.0000 0.0000 0.0000 -51957.9857 0.0000 -51957.9857 -51957.9857 0.0000 15.9479 990.9217 329585.6008 15.9479 990.9217 PRESSURE: 76 379.724 -94.1593 -281.771 -94.1593 294.296 436.824 -281.771 436.824 1266.7 GPRESSURE: 76 353.277 -127.734 -232.569 -29.1526 48.8687 289.611 -240.252 295.959 1112.81 ENERGY: 76 2803.6337 8111.3383 6713.0123 38.2164 -70705.3119 341.1390 0.0000 0.0000 0.0000 -52697.9721 0.0000 -52697.9721 -52697.9721 0.0000 646.9059 504.9841 329585.6008 646.9059 504.9841 PRESSURE: 77 1596.3 -146.549 4.21704 -146.549 1405.93 223.339 4.21704 223.339 2917.38 GPRESSURE: 77 172.464 -663.248 330.342 -137.503 -387.859 76.5208 646.06 -506.4 935.869 ENERGY: 77 3503.9702 8229.8127 6703.6717 37.5758 -70442.3860 423.7532 0.0000 0.0000 0.0000 -51543.6024 0.0000 -51543.6024 -51543.6024 0.0000 1973.2051 240.1580 329585.6008 1973.2051 240.1580 LINE MINIMIZER BRACKET: DX 0.000325047 0.000650094 DU -739.986 1154.37 DUDX -3.62155e+06 -975906 4.93972e+06 PRESSURE: 78 590.575 -99.8417 -266.065 -99.8417 489.107 396.653 -266.065 396.653 1527.23 GPRESSURE: 78 225.993 -150.774 -202.519 -43.5558 -91.608 259.405 -181.075 240.284 980.233 ENERGY: 78 2798.7029 8071.6803 6710.7441 36.4318 -70658.8728 283.2062 0.0000 0.0000 0.0000 -52758.1074 0.0000 -52758.1074 -52758.1074 0.0000 868.9701 371.5392 329585.6008 868.9701 371.5392 LINE MINIMIZER BRACKET: DX 0.000115284 0.00053481 DU -60.1353 1214.5 DUDX -975906 -65012.3 4.93972e+06 PRESSURE: 79 686.47 -103.009 -256.727 -103.009 578.941 378.286 -256.727 378.286 1649.24 GPRESSURE: 79 174.029 -165.064 -184.554 -50.6128 -149.358 244.945 -147.515 209.812 926.575 ENERGY: 79 2814.9789 8062.3989 6709.8031 35.8692 -70637.3188 264.1516 0.0000 0.0000 0.0000 -52750.1171 0.0000 -52750.1171 -52750.1171 0.0000 971.5489 317.0822 329585.6008 971.5489 317.0822 LDB: ============= START OF LOAD BALANCING ============== 22.9527 LDB: Largest compute 3211 load 0.021183 is 11.8% of average load 0.179707 LDB: Average compute 0.006087 is 3.4% of average load 0.179707 LDB: TIME 22.9548 LOAD: AVG 0.179707 MAX 0.205911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.29 MB LDB: TIME 22.9562 LOAD: AVG 0.179707 MAX 0.205911 PROXIES: TOTAL 1145 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3387.29 MB LDB: TIME 22.9689 LOAD: AVG 0.179707 MAX 0.189648 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3387.29 MB LDB: ============== END OF LOAD BALANCING =============== 22.9717 LDB: =============== DONE WITH MIGRATION ================ 22.9738 LINE MINIMIZER BRACKET: DX 0.000115284 5.3481e-05 DU -60.1353 7.99031 DUDX -975906 -65012.3 365470 Info: useSync: 1 useProxySync: 0 PRESSURE: 80 605.176 -100.279 -264.745 -100.279 502.749 393.859 -264.745 393.859 1545.67 GPRESSURE: 80 217.79 -152.74 -199.982 -44.5866 -100.67 257.239 -176.276 235.897 971.755 Info: Benchmark time: 128 CPUs 0.0108819 s/step 0.125947 days/ns 3387.29 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 2800.4123 8069.8985 6710.5984 36.3358 -70655.6054 279.9877 0.0000 0.0000 0.0000 -52758.3727 0.0000 -52758.3727 -52758.3727 0.0000 884.5314 362.9584 329585.6008 884.5314 362.9584 LINE MINIMIZER BRACKET: DX 8.10785e-06 4.53731e-05 DU -0.265306 8.25561 DUDX -65012.3 -182.574 365470 LINE MINIMIZER REDUCING GRADIENT FROM 4.09252e+06 TO 4092.52 PRESSURE: 81 358.395 -136.204 -323.968 -136.204 345.303 377.784 -323.968 377.784 1338.72 GPRESSURE: 81 -124.138 -152.615 -256.402 -94.4364 -409.985 265.844 -290.275 287.782 631.903 ENERGY: 81 2511.7246 7826.6160 6701.3888 32.8741 -70810.5866 105.9639 0.0000 0.0000 0.0000 -53632.0192 0.0000 -53632.0192 -53632.0192 0.0000 680.8050 32.5935 329585.6008 680.8050 32.5935 PRESSURE: 82 106.395 -185.711 -360.965 -185.711 179.983 358.237 -360.965 358.237 1134.15 GPRESSURE: 82 -401.3 -188.178 -279.978 -166.536 -641.901 256.077 -348.473 303.668 351.556 ENERGY: 82 2382.1772 7657.0899 6693.4142 31.5175 -70965.3944 1.8617 0.0000 0.0000 0.0000 -54199.3338 0.0000 -54199.3338 -54199.3338 0.0000 473.5096 -230.5485 329585.6008 473.5096 -230.5485 PRESSURE: 83 -392.148 -282.898 -407.749 -282.898 -224.832 318.877 -407.749 318.877 659.264 GPRESSURE: 83 -767.506 -234.997 -314.538 -297.038 -965.698 200.822 -429.598 318.693 -140.107 ENERGY: 83 2596.1913 7550.5839 6682.9352 40.1057 -71274.1429 -37.3770 0.0000 0.0000 0.0000 -54441.7038 0.0000 -54441.7038 -54441.7038 0.0000 14.0945 -624.4371 329585.6008 14.0945 -624.4371 PRESSURE: 84 6008.18 2729.05 566.465 2729.05 1043.42 724.424 566.465 724.424 -299.549 GPRESSURE: 84 11670.7 8076 -2436.28 5286.24 3849.57 -1135.43 1184.09 1473.18 -967.187 ENERGY: 84 4809.9491 8182.7093 6688.4857 117.7697 -71888.1713 4493.3637 0.0000 0.0000 0.0000 -47595.8938 0.0000 -47595.8938 -47595.8938 0.0000 2250.6857 4851.0197 329585.6008 2250.6857 4851.0197 LINE MINIMIZER BRACKET: DX 0.000588695 0.00117739 DU -242.37 6845.81 DUDX -1.42836e+06 656645 2.12312e+07 PRESSURE: 85 -248.405 -258.43 -396.522 -258.43 -92.3384 330.477 -396.522 330.477 815.874 GPRESSURE: 85 -694.213 -236.785 -300.719 -267.844 -890.508 224.071 -406.902 313.446 3.56534 ENERGY: 85 2464.0545 7549.5463 6685.2519 35.4271 -71179.3523 -53.1342 0.0000 0.0000 0.0000 -54498.2066 0.0000 -54498.2066 -54498.2066 0.0000 158.3769 -527.0520 329585.6008 158.3769 -527.0520 LINE MINIMIZER BRACKET: DX 0.000407779 0.000180916 DU -298.873 56.5029 DUDX -1.42836e+06 -22157.3 656645 PRESSURE: 86 -263.573 -261.303 -397.789 -261.303 -105.479 329.303 -397.789 329.303 800.631 GPRESSURE: 86 -703.745 -237.733 -301.838 -271.56 -899.347 222.09 -409.274 313.918 -11.0923 ENERGY: 86 2474.6457 7548.2846 6684.9823 35.8046 -71188.8494 -52.8978 0.0000 0.0000 0.0000 -54498.0301 0.0000 -54498.0301 -54498.0301 0.0000 143.8595 -538.0616 329585.6008 143.8595 -538.0616 LINE MINIMIZER BRACKET: DX 0.000407779 1.80916e-05 DU -298.873 0.17648 DUDX -1.42836e+06 -22157.3 43306 PRESSURE: 87 -253.683 -259.425 -396.961 -259.425 -96.8926 330.071 -396.961 330.071 810.591 GPRESSURE: 87 -697.566 -237.125 -301.097 -269.138 -893.602 223.392 -407.723 313.611 -1.53224 ENERGY: 87 2467.6650 7549.0741 6685.1574 35.5559 -71182.6492 -53.0824 0.0000 0.0000 0.0000 -54498.2792 0.0000 -54498.2792 -54498.2792 0.0000 153.3385 -530.9001 329585.6008 153.3385 -530.9001 LINE MINIMIZER BRACKET: DX 6.2807e-06 1.18109e-05 DU -0.0726092 0.24909 DUDX -22157.3 520.903 43306 LINE MINIMIZER REDUCING GRADIENT FROM 3.8371e+06 TO 3837.1 PRESSURE: 88 -1292.54 -200.406 -350.137 -200.406 -1078.5 285.551 -350.137 285.551 -125.746 GPRESSURE: 88 -1028.16 -154.521 -349.614 -197.543 -1156.78 178.842 -382.515 274.146 -243.167 ENERGY: 88 2447.8046 7263.1176 6666.4804 41.1286 -71716.4604 -164.5733 0.0000 0.0000 0.0000 -55462.5024 0.0000 -55462.5024 -55462.5024 0.0000 -832.2613 -809.3682 329585.6008 -832.2613 -809.3682 PRESSURE: 89 -2368.03 -131.352 -291.266 -131.352 -2123.51 255.488 -291.266 255.488 -1149.15 GPRESSURE: 89 -1231.73 -39.6422 -398.549 -83.258 -1313.05 141.419 -346.366 258.48 -451.248 ENERGY: 89 2774.3470 7154.7504 6655.7751 52.1794 -72250.4487 -143.9739 0.0000 0.0000 0.0000 -55757.3706 0.0000 -55757.3706 -55757.3706 0.0000 -1880.2299 -998.6758 329585.6008 -1880.2299 -998.6758 PRESSURE: 90 -4506.41 -28.4928 -152.483 -28.4928 -3918.53 341.112 -152.483 341.112 -3319.44 GPRESSURE: 90 -1067.41 317.86 -617.01 323.689 -712.471 212.938 -274.479 400.805 -600.889 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 4519.8243 7470.0657 6657.8039 82.4195 -73318.7018 590.4111 0.0000 0.0000 0.0000 -53998.1773 0.0000 -53998.1773 -53998.1773 0.0000 -3914.7938 -793.5909 329585.6008 -3914.7938 -793.5909 LINE MINIMIZER BRACKET: DX 0.000453679 0.000907359 DU -294.868 1759.19 DUDX -1.4023e+06 125449 4.07282e+06 PRESSURE: 91 -2259.35 -138.661 -297.681 -138.661 -2018.02 257.522 -297.681 257.522 -1043.29 GPRESSURE: 91 -1217.93 -53.0564 -393.081 -97.2247 -1304.73 144.634 -350.308 258.573 -432.314 ENERGY: 91 2725.7190 7157.6183 6656.4842 50.8935 -72197.0491 -153.0964 0.0000 0.0000 0.0000 -55759.4305 0.0000 -55759.4305 -55759.4305 0.0000 -1773.5554 -984.9919 329585.6008 -1773.5554 -984.9919 LINE MINIMIZER BRACKET: DX 0.000408311 4.53679e-05 DU -296.928 2.05983 DUDX -1.4023e+06 -34135.5 125449 PRESSURE: 92 -2282.65 -137.106 -296.307 -137.106 -2040.65 257.082 -296.307 257.082 -1065.94 GPRESSURE: 92 -1221.02 -50.2282 -394.228 -94.288 -1306.66 143.951 -349.46 258.541 -436.408 ENERGY: 92 2735.8512 7156.8539 6656.3252 51.1666 -72208.4971 -151.2870 0.0000 0.0000 0.0000 -55759.5872 0.0000 -55759.5872 -55759.5872 0.0000 -1796.4115 -988.0317 329585.6008 -1796.4115 -988.0317 LINE MINIMIZER BRACKET: DX 9.73529e-06 3.56326e-05 DU -0.156724 2.21655 DUDX -34135.5 -50.7444 125449 LINE MINIMIZER REDUCING GRADIENT FROM 4.54705e+06 TO 4547.05 PRESSURE: 93 -3130.2 -172.225 -323.761 -172.225 -2669.03 300.273 -323.761 300.273 -1759.57 GPRESSURE: 93 -1751.09 -195.216 -401.958 -169.792 -1565.33 263.633 -388.719 305.877 -649.847 ENERGY: 93 2778.3511 6851.7518 6641.1128 54.0519 -72646.7314 -321.6540 0.0000 0.0000 0.0000 -56643.1178 0.0000 -56643.1178 -56643.1178 0.0000 -2519.6027 -1322.0889 329585.6008 -2519.6027 -1322.0889 PRESSURE: 94 -3799.36 58.9224 -335.038 58.9224 -2798.18 429.468 -335.038 429.468 -2496.44 GPRESSURE: 94 -1726.47 62.3342 -504.955 334.516 -1088.21 330.397 -386.445 447.35 -791.883 ENERGY: 94 3084.3334 6745.4173 6636.6494 59.5017 -73085.1552 -16.2526 0.0000 0.0000 0.0000 -56575.5059 0.0000 -56575.5059 -56575.5059 0.0000 -3031.3273 -1202.1853 329585.6008 -3031.3273 -1202.1853 LINE MINIMIZER BRACKET: DX 0.00037349 0.00037349 DU -883.531 67.6119 DUDX -4.54705e+06 -1.1417e+06 1.8642e+06 PRESSURE: 95 -3428.43 -110.066 -326.369 -110.066 -2834.83 340.244 -326.369 340.244 -2076.04 GPRESSURE: 95 -1790.73 -126.571 -432.839 -46.9313 -1491.16 301.412 -388.292 352.824 -724.904 ENERGY: 95 2878.8094 6781.4590 6637.9037 56.0930 -72835.9451 -263.9908 0.0000 0.0000 0.0000 -56745.6709 0.0000 -56745.6709 -56745.6709 0.0000 -2779.7681 -1335.5990 329585.6008 -2779.7681 -1335.5990 LINE MINIMIZER BRACKET: DX 0.000161187 0.000212303 DU -102.553 170.165 DUDX -1.1417e+06 -95599.9 1.8642e+06 PRESSURE: 96 -3467.03 -98.5681 -326.884 -98.5681 -2848.19 346.853 -326.884 346.853 -2118.16 GPRESSURE: 96 -1791.06 -113.611 -438.127 -22.909 -1470.46 305.808 -388.212 360.217 -733.52 ENERGY: 96 2895.6688 6774.9495 6637.6373 56.3965 -72860.8596 -249.8347 0.0000 0.0000 0.0000 -56746.0422 0.0000 -56746.0422 -56746.0422 0.0000 -2811.1287 -1331.6783 329585.6008 -2811.1287 -1331.6783 LINE MINIMIZER BRACKET: DX 2.12303e-05 0.000191073 DU -0.371354 170.536 DUDX -95599.9 61398 1.8642e+06 PRESSURE: 97 -3452.04 -103.146 -326.67 -103.146 -2843.31 344.252 -326.67 344.252 -2101.76 GPRESSURE: 97 -1791.09 -118.772 -436.022 -32.5214 -1478.9 304.138 -388.238 357.315 -730.205 ENERGY: 97 2889.0088 6777.4064 6637.7369 56.2774 -72851.1668 -255.5595 0.0000 0.0000 0.0000 -56746.2968 0.0000 -56746.2968 -56746.2968 0.0000 -2799.0378 -1333.3968 329585.6008 -2799.0378 -1333.3968 LINE MINIMIZER BRACKET: DX 1.29688e-05 8.26152e-06 DU -0.625935 0.254581 DUDX -95599.9 -418.394 61398 LINE MINIMIZER REDUCING GRADIENT FROM 4.43825e+06 TO 4438.25 PRESSURE: 98 -3418.24 -190.407 -324.655 -190.407 -2889.1 327.511 -324.655 327.511 -2114.35 GPRESSURE: 98 -1947.5 -197.258 -395.67 -208.944 -1668.08 353.718 -396.854 351.899 -858.36 ENERGY: 98 2779.1806 6585.5766 6629.4057 54.6023 -72937.1299 -416.7782 0.0000 0.0000 0.0000 -57305.1428 0.0000 -57305.1428 -57305.1428 0.0000 -2807.2311 -1491.3127 329585.6008 -2807.2311 -1491.3127 PRESSURE: 99 -3383.36 -234.277 -320.124 -234.277 -2837.63 312.128 -320.124 312.128 -2155.67 GPRESSURE: 99 -2025.82 -230.67 -367.955 -280.665 -1701.11 373.759 -391.007 347.361 -978.493 ENERGY: 99 2744.1070 6454.2223 6624.1383 56.5494 -73023.0578 -486.7732 0.0000 0.0000 0.0000 -57630.8141 0.0000 -57630.8141 -57630.8141 0.0000 -2792.2190 -1568.4731 329585.6008 -2792.2190 -1568.4731 PRESSURE: 100 -3341.15 -413.032 -296.132 -413.032 -2465.84 193.914 -296.132 193.914 -2309.8 GPRESSURE: 100 -1997.28 -447.509 -302.925 -640.057 -1215.38 331.161 -306.496 218.685 -1178.13 Info: Benchmark time: 128 CPUs 0.010391 s/step 0.120266 days/ns 3387.29 MB memory TIMING: 100 CPU: 1.46679, 0.0123245/step Wall: 1.46679, 0.0123245/step, 0.0133516 hours remaining, 3387.292969 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 2913.4950 6371.8611 6622.9581 73.9138 -73194.8551 -366.7746 0.0000 0.0000 0.0000 -57579.4017 0.0000 -57579.4017 -57579.4017 0.0000 -2705.5962 -1463.5977 329585.6008 -2705.5962 -1463.5977 LINE MINIMIZER BRACKET: DX 0.000175597 0.000351195 DU -325.671 51.4124 DUDX -2.46617e+06 -1.25517e+06 1.96542e+06 PRESSURE: 101 -3364.26 -280.758 -315.082 -280.758 -2745.92 283.815 -315.082 283.815 -2215.56 GPRESSURE: 101 -2056.13 -275.69 -344.125 -360.195 -1626.49 374.273 -374.193 324.814 -1076.66 ENERGY: 101 2778.9208 6387.7373 6622.1523 61.9061 -73099.9915 -490.7956 0.0000 0.0000 0.0000 -57740.0705 0.0000 -57740.0705 -57740.0705 0.0000 -2775.2487 -1586.4262 329585.6008 -2775.2487 -1586.4262 LINE MINIMIZER BRACKET: DX 0.000157256 0.000193939 DU -109.256 160.669 DUDX -1.25517e+06 -101481 1.96542e+06 PRESSURE: 102 -3362.5 -288.639 -314.131 -288.639 -2729.7 278.447 -314.131 278.447 -2224.23 GPRESSURE: 102 -2056.55 -284.583 -340.862 -375.03 -1606.94 372.765 -370.662 319.509 -1087.98 ENERGY: 102 2787.7234 6382.8730 6622.0785 62.8277 -73109.4783 -486.5145 0.0000 0.0000 0.0000 -57740.4903 0.0000 -57740.4903 -57740.4903 0.0000 -2772.1446 -1583.8250 329585.6008 -2772.1446 -1583.8250 LINE MINIMIZER BRACKET: DX 1.93939e-05 0.000174545 DU -0.41972 161.089 DUDX -101481 59168 1.96542e+06 PRESSURE: 103 -3363.16 -285.689 -314.492 -285.689 -2735.84 280.471 -314.492 280.471 -2221.03 GPRESSURE: 103 -2056.52 -281.219 -342.068 -369.418 -1614.47 373.363 -372.007 321.534 -1083.86 ENERGY: 103 2784.3835 6384.5691 6622.1013 62.4833 -73106.0149 -488.2306 0.0000 0.0000 0.0000 -57740.7083 0.0000 -57740.7083 -57740.7083 0.0000 -2773.3407 -1584.9507 329585.6008 -2773.3407 -1584.9507 LINE MINIMIZER BRACKET: DX 1.22939e-05 7.09998e-06 DU -0.637723 0.218003 DUDX -101481 -351.029 59168 LINE MINIMIZER REDUCING GRADIENT FROM 2.87924e+06 TO 2879.24 PRESSURE: 104 -2956.91 -323.442 -273.27 -323.442 -2334.24 216.972 -273.27 216.972 -1960.56 GPRESSURE: 104 -2024.25 -320.415 -277.672 -432.404 -1548.4 308.771 -310.949 263.391 -1193.64 ENERGY: 104 2591.6037 6200.0887 6615.9022 61.4492 -73081.5714 -536.9896 0.0000 0.0000 0.0000 -58149.5172 0.0000 -58149.5172 -58149.5172 0.0000 -2417.2376 -1588.7632 329585.6008 -2417.2376 -1588.7632 PRESSURE: 105 -2560.25 -384.733 -230.679 -384.733 -1866.11 159.902 -230.679 159.902 -1704.99 GPRESSURE: 105 -1956.66 -394.045 -212.953 -551.952 -1349.44 261.994 -238.473 209.989 -1277.89 ENERGY: 105 2452.1612 6056.1469 6611.3424 63.4782 -73057.0401 -520.5515 0.0000 0.0000 0.0000 -58394.4629 0.0000 -58394.4629 -58394.4629 0.0000 -2043.7832 -1527.9940 329585.6008 -2043.7832 -1527.9940 PRESSURE: 106 -1761.84 -659.428 -126.387 -659.428 -462.234 54.375 -126.387 54.375 -1204.14 GPRESSURE: 106 -1612.4 -778.399 -69.4767 -1163.32 -82.076 218.988 2.36902 125.386 -1369.15 ENERGY: 106 2336.5903 5885.2804 6607.3682 76.1273 -73007.6166 -171.2311 0.0000 0.0000 0.0000 -58273.4815 0.0000 -58273.4815 -58273.4815 0.0000 -1142.7372 -1021.2093 329585.6008 -1142.7372 -1021.2093 LINE MINIMIZER BRACKET: DX 0.000195104 0.000390209 DU -244.946 120.981 DUDX -1.68635e+06 -805431 1.67152e+06 PRESSURE: 107 -2276.58 -452.337 -197.091 -452.337 -1459.36 119.963 -197.091 119.963 -1524.01 GPRESSURE: 107 -1875.12 -483.022 -164.13 -694.578 -1074.66 236.825 -171.808 173.037 -1324.21 ENERGY: 107 2384.9868 5977.1518 6609.2129 66.8110 -73039.2531 -456.2954 0.0000 0.0000 0.0000 -58457.3860 0.0000 -58457.3860 -58457.3860 0.0000 -1753.3196 -1424.6657 329585.6008 -1753.3196 -1424.6657 LINE MINIMIZER BRACKET: DX 0.000140876 0.000249333 DU -62.9231 183.904 DUDX -805431 -68550.3 1.67152e+06 PRESSURE: 108 -2226.18 -467.166 -190.728 -467.166 -1378.57 113.005 -190.728 113.005 -1492.22 GPRESSURE: 108 -1856.74 -503.25 -155.172 -726.767 -1009.72 233.24 -158.061 166.856 -1331.07 ENERGY: 108 2376.0613 5965.2880 6608.9506 67.5551 -73036.0803 -439.0632 0.0000 0.0000 0.0000 -58457.2885 0.0000 -58457.2885 -58457.2885 0.0000 -1698.9876 -1399.1778 329585.6008 -1698.9876 -1399.1778 LINE MINIMIZER BRACKET: DX 0.000140876 2.49333e-05 DU -62.9231 0.0975 DUDX -805431 -68550.3 75450.6 PRESSURE: 109 -2252.73 -459.234 -194.103 -459.234 -1421.57 116.682 -194.103 116.682 -1508.98 GPRESSURE: 109 -1866.58 -492.402 -159.911 -709.508 -1044.69 235.108 -165.397 170.109 -1327.52 ENERGY: 109 2380.6530 5971.4624 6609.0845 67.1574 -73037.7586 -448.3921 0.0000 0.0000 0.0000 -58457.7934 0.0000 -58457.7934 -58457.7934 0.0000 -1727.7584 -1412.9274 329585.6008 -1727.7584 -1412.9274 LINE MINIMIZER BRACKET: DX 1.17939e-05 1.31394e-05 DU -0.407359 0.504859 DUDX -68550.3 -1032.04 75450.6 LINE MINIMIZER REDUCING GRADIENT FROM 8.02688e+06 TO 8026.88 PRESSURE: 110 -1892.12 -279.247 -192.325 -279.247 -1538.69 218.427 -192.325 218.427 -1221.83 GPRESSURE: 110 -2074.93 -159.697 -130.423 -210.357 -1819.8 309.483 -223.619 341.909 -1446.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2267.2151 5817.3279 6601.4044 67.1865 -73032.1942 -732.0809 0.0000 0.0000 0.0000 -59011.1413 0.0000 -59011.1413 -59011.1413 0.0000 -1550.8806 -1780.3107 329585.6008 -1550.8806 -1780.3107 PRESSURE: 111 -1499.03 -276.19 -150.491 -276.19 -1230.96 223.402 -150.491 223.402 -937.988 GPRESSURE: 111 -2060.51 -117.395 -64.9794 -177.76 -1840.42 313.673 -181.03 358.692 -1524.99 ENERGY: 111 2291.1509 5755.4954 6597.2751 69.6681 -73026.8618 -734.5103 0.0000 0.0000 0.0000 -59047.7825 0.0000 -59047.7825 -59047.7825 0.0000 -1222.6584 -1808.6401 329585.6008 -1222.6584 -1808.6401 PRESSURE: 112 -829.27 -243.379 -75.8899 -243.379 -603.409 279.216 -75.8899 279.216 -455.905 GPRESSURE: 112 -1899.94 15.3943 43.2992 -69.2519 -1613.88 402.544 -135.442 463.136 -1615.55 ENERGY: 112 2673.8425 5941.5072 6602.1227 76.3770 -73016.1195 -509.8327 0.0000 0.0000 0.0000 -58232.1028 0.0000 -58232.1028 -58232.1028 0.0000 -629.5279 -1709.7934 329585.6008 -629.5279 -1709.7934 LINE MINIMIZER BRACKET: DX 0.000171989 0.000343978 DU -36.6413 815.68 DUDX -1.15841e+06 658040 4.275e+06 PRESSURE: 113 -1642.58 -277.626 -165.907 -277.626 -1348.72 220.77 -165.907 220.77 -1041.57 GPRESSURE: 113 -2071.19 -132.384 -89.3237 -188.256 -1844.77 309.572 -196.075 351.523 -1497.02 ENERGY: 113 2267.4720 5767.5854 6598.1576 68.5616 -73028.8723 -742.8238 0.0000 0.0000 0.0000 -59069.9196 0.0000 -59069.9196 -59069.9196 0.0000 -1344.2900 -1804.3280 329585.6008 -1344.2900 -1804.3280 LINE MINIMIZER BRACKET: DX 0.000107026 6.49625e-05 DU -58.7783 22.137 DUDX -1.15841e+06 19084.8 658040 PRESSURE: 114 -1666.85 -277.703 -168.502 -277.703 -1368.16 220.492 -168.502 220.492 -1059.05 GPRESSURE: 114 -2072.41 -134.786 -93.4127 -189.93 -1844.4 309.259 -198.67 350.549 -1492.19 ENERGY: 114 2265.2032 5770.9044 6598.3885 68.3950 -73029.1975 -743.2259 0.0000 0.0000 0.0000 -59069.5323 0.0000 -59069.5323 -59069.5323 0.0000 -1364.6836 -1803.0016 329585.6008 -1364.6836 -1803.0016 LINE MINIMIZER BRACKET: DX 1.07026e-05 6.49625e-05 DU -0.387315 22.137 DUDX -89628.9 19084.8 658040 PRESSURE: 115 -1646.75 -277.651 -166.357 -277.651 -1352.08 220.724 -166.357 220.724 -1044.56 GPRESSURE: 115 -2071.41 -132.807 -90.0322 -188.552 -1844.74 309.516 -196.524 351.357 -1496.17 ENERGY: 115 2267.0462 5768.1317 6598.1957 68.5325 -73028.9226 -742.9134 0.0000 0.0000 0.0000 -59069.9299 0.0000 -59069.9299 -59069.9299 0.0000 -1347.7970 -1804.1056 329585.6008 -1347.7970 -1804.1056 LINE MINIMIZER BRACKET: DX 8.85494e-06 1.8477e-06 DU -0.397606 0.0102912 DUDX -89628.9 400.545 19084.8 LINE MINIMIZER REDUCING GRADIENT FROM 2.5378e+06 TO 2537.8 PRESSURE: 116 -1837.39 -297.275 -156.017 -297.275 -1727.03 190.593 -156.017 190.593 -1213.38 GPRESSURE: 116 -2179.68 -172.676 -103.602 -253.588 -2217.49 236.428 -219.196 260.868 -1564.42 ENERGY: 116 2182.5528 5670.9465 6588.8477 56.3813 -73176.1000 -891.4876 0.0000 0.0000 0.0000 -59568.8594 0.0000 -59568.8594 -59568.8594 0.0000 -1592.6027 -1987.1960 329585.6008 -1592.6027 -1987.1960 PRESSURE: 117 -2046.11 -301.658 -145.979 -301.658 -2013.25 203.981 -145.979 203.981 -1374.75 GPRESSURE: 117 -2274.83 -186.593 -119.67 -268.288 -2382.6 221.367 -226.055 249.856 -1601.24 ENERGY: 117 2172.9234 5615.2799 6581.5986 47.0838 -73323.1803 -965.7176 0.0000 0.0000 0.0000 -59872.0123 0.0000 -59872.0123 -59872.0123 0.0000 -1811.3710 -2086.2217 329585.6008 -1811.3710 -2086.2217 PRESSURE: 118 -2529.33 -296.827 -139.325 -296.827 -2586.76 256.076 -139.325 256.076 -1743.49 GPRESSURE: 118 -2445.21 -190.21 -169.863 -272.161 -2577.86 224.52 -254.097 258.882 -1649.93 ENERGY: 118 2384.9169 5624.9743 6573.8108 36.4914 -73617.5876 -1025.6973 0.0000 0.0000 0.0000 -60023.0915 0.0000 -60023.0915 -60023.0915 0.0000 -2286.5259 -2224.3327 329585.6008 -2286.5259 -2224.3327 PRESSURE: 119 -3567.17 -619.723 -147.698 -619.723 -3201.79 354.147 -147.698 354.147 -2639.33 GPRESSURE: 119 -2399.84 -843.255 -168.754 -862.588 -1244.85 -29.5299 -306.878 164.549 -1543.91 ENERGY: 119 3785.0785 6073.9293 6586.4387 45.5440 -74206.2949 -492.1872 0.0000 0.0000 0.0000 -58207.4916 0.0000 -58207.4916 -58207.4916 0.0000 -3136.0946 -1729.5332 329585.6008 -3136.0946 -1729.5332 LINE MINIMIZER BRACKET: DX 0.000530712 0.00106142 DU -151.079 1815.6 DUDX -843893 271089 4.45478e+06 PRESSURE: 120 -2403.39 -298.6 -139.075 -298.6 -2442.93 241.177 -139.075 241.177 -1646.97 GPRESSURE: 120 -2406.1 -190.852 -155.491 -272.18 -2540.85 221.371 -244.811 254.71 -1640.64 Info: Benchmark time: 128 CPUs 0.0103034 s/step 0.119252 days/ns 3387.29 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 2304.2334 5608.1366 6574.7996 38.1177 -73545.8249 -1020.0523 0.0000 0.0000 0.0000 -60040.5898 0.0000 -60040.5898 -60040.5898 0.0000 -2164.4314 -2195.8612 329585.6008 -2164.4314 -2195.8612 LINE MINIMIZER BRACKET: DX 0.000401277 0.000129435 DU -168.578 17.4984 DUDX -843893 -260.889 271089 LINE MINIMIZER REDUCING GRADIENT FROM 1.44457e+06 TO 1444.57 PRESSURE: 121 -2845.34 -287.099 -190.342 -287.099 -2959.06 248.43 -190.342 248.43 -2187.54 GPRESSURE: 121 -2560.62 -215.241 -231.417 -276.556 -2717.23 208.707 -292.387 238.138 -1871.9 ENERGY: 121 2268.1226 5473.0012 6560.3279 38.1220 -73813.8194 -1111.6864 0.0000 0.0000 0.0000 -60585.9320 0.0000 -60585.9320 -60585.9320 0.0000 -2663.9808 -2383.2493 329585.6008 -2663.9808 -2383.2493 PRESSURE: 122 -3348.06 -263.808 -259.117 -263.808 -3501.94 273.74 -259.117 273.74 -2788.11 GPRESSURE: 122 -2706.43 -224.883 -319.727 -268.37 -2858.73 213.105 -358.639 236.978 -2107.17 ENERGY: 122 2454.5156 5430.0843 6549.2287 44.2628 -74082.0100 -1160.5851 0.0000 0.0000 0.0000 -60764.5037 0.0000 -60764.5037 -60764.5037 0.0000 -3212.7002 -2557.4470 329585.6008 -3212.7002 -2557.4470 PRESSURE: 123 -4535.28 -202.904 -450.652 -202.904 -4638.4 357.826 -450.652 357.826 -4131.93 GPRESSURE: 123 -2981.68 -236.571 -529.888 -254.67 -2976.79 239.71 -545.287 258.069 -2541.56 ENERGY: 123 3495.0949 5632.9937 6538.5105 83.3664 -74618.5812 -1104.1063 0.0000 0.0000 0.0000 -59972.7219 0.0000 -59972.7219 -59972.7219 0.0000 -4435.2043 -2833.3435 329585.6008 -4435.2043 -2833.3435 LINE MINIMIZER BRACKET: DX 0.000515785 0.00103157 DU -178.572 791.782 DUDX -703951 14815.5 1.55344e+06 PRESSURE: 124 -3295.01 -266.517 -251.423 -266.517 -3446.4 270.511 -251.423 270.511 -2725.46 GPRESSURE: 124 -2692.09 -224.344 -310.342 -269.487 -2846.16 212.054 -351.21 236.505 -2083.59 ENERGY: 124 2425.8762 5430.0829 6550.1775 43.3103 -74055.1701 -1157.6460 0.0000 0.0000 0.0000 -60763.3693 0.0000 -60763.3693 -60763.3693 0.0000 -3155.6249 -2540.6142 329585.6008 -3155.6249 -2540.6142 LINE MINIMIZER BRACKET: DX 5.15785e-05 0.00103157 DU -1.13438 791.782 DUDX -57994.4 14815.5 1.55344e+06 PRESSURE: 125 -3337.33 -264.361 -257.571 -264.361 -3490.74 273.087 -257.571 273.087 -2775.44 GPRESSURE: 125 -2703.54 -224.783 -317.845 -268.602 -2856.23 212.893 -357.146 236.881 -2102.41 ENERGY: 125 2448.5734 5430.0064 6549.4167 44.0645 -74076.6008 -1160.0298 0.0000 0.0000 0.0000 -60764.5697 0.0000 -60764.5697 -60764.5697 0.0000 -3201.1673 -2554.0631 329585.6008 -3201.1673 -2554.0631 LINE MINIMIZER BRACKET: DX 4.11983e-05 1.03801e-05 DU -1.20043 0.0660502 DUDX -57994.4 142.607 14815.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.69844e+06 TO 1698.44 PRESSURE: 126 -3418.71 -296.034 -203.244 -296.034 -3591.92 191.865 -203.244 191.865 -2772.3 GPRESSURE: 126 -2809.31 -268.094 -251.383 -301.032 -2985.98 143.897 -280.796 161.943 -2106.94 ENERGY: 126 2336.9226 5266.1085 6535.2525 36.9685 -74237.2500 -1221.9599 0.0000 0.0000 0.0000 -61283.9577 0.0000 -61283.9577 -61283.9577 0.0000 -3260.9769 -2634.0770 329585.6008 -3260.9769 -2634.0770 PRESSURE: 127 -3553.37 -321.245 -163.606 -321.245 -3718.43 117.191 -163.606 117.191 -2806.31 GPRESSURE: 127 -2913.7 -304.811 -197.379 -324.991 -3084.15 75.1975 -225.086 88.4942 -2081.55 ENERGY: 127 2370.0266 5175.0817 6526.2017 33.5605 -74397.8867 -1240.6512 0.0000 0.0000 0.0000 -61533.6673 0.0000 -61533.6673 -61533.6673 0.0000 -3359.3713 -2693.1315 329585.6008 -3359.3713 -2693.1315 PRESSURE: 128 -3956.67 -372.247 -80.6651 -372.247 -3932.19 -124.203 -80.6651 -124.203 -2615.78 GPRESSURE: 128 -3112.87 -398.849 42.233 -291.134 -3017.94 -557.383 -244.257 -258.518 -969.589 ENERGY: 128 2816.6968 5202.8110 6525.9302 39.2962 -74718.6241 -953.4033 0.0000 0.0000 0.0000 -61087.2932 0.0000 -61087.2932 -61087.2932 0.0000 -3501.5471 -2366.7994 329585.6008 -3501.5471 -2366.7994 LINE MINIMIZER BRACKET: DX 0.000395012 0.000790025 DU -249.71 446.374 DUDX -974059 -286073 1.84457e+06 PRESSURE: 129 -3610.12 -328.373 -152.806 -328.373 -3765.04 92.5143 -152.806 92.5143 -2819.42 GPRESSURE: 129 -2948.22 -316.196 -180.471 -330.555 -3107.75 47.7415 -211.349 61.7341 -2053.15 ENERGY: 129 2411.7461 5160.5343 6524.5534 33.2966 -74451.8415 -1234.0251 0.0000 0.0000 0.0000 -61555.7363 0.0000 -61555.7363 -61555.7363 0.0000 -3398.1915 -2703.0406 329585.6008 -3398.1915 -2703.0406 LINE MINIMIZER BRACKET: DX 0.000132774 0.000657251 DU -22.069 468.443 DUDX -286073 -44991.6 1.84457e+06 PRESSURE: 130 -3640.18 -331.671 -147.845 -331.671 -3788.42 80.0634 -147.845 80.0634 -2824.47 GPRESSURE: 130 -2965.08 -321.737 -171.967 -332.646 -3117.05 31.8986 -205.765 47.4303 -2031.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2437.8024 5156.2565 6524.0124 33.3386 -74478.4923 -1227.5109 0.0000 0.0000 0.0000 -61554.5934 0.0000 -61554.5934 -61554.5934 0.0000 -3417.6899 -2704.6202 329585.6008 -3417.6899 -2704.6202 LINE MINIMIZER BRACKET: DX 0.000132774 6.57251e-05 DU -22.069 1.14293 DUDX -286073 -44991.6 78541.2 PRESSURE: 131 -3620.79 -329.595 -150.993 -329.595 -3773.47 88.0639 -150.993 88.0639 -2821.37 GPRESSURE: 131 -2954.31 -318.216 -177.43 -331.382 -3111.32 42.2632 -209.235 56.6917 -2046.07 ENERGY: 131 2420.7367 5158.7699 6524.3373 33.2983 -74461.4484 -1231.9486 0.0000 0.0000 0.0000 -61556.2546 0.0000 -61556.2546 -61556.2546 0.0000 -3405.2137 -2703.9003 329585.6008 -3405.2137 -2703.9003 LINE MINIMIZER BRACKET: DX 2.37016e-05 4.20234e-05 DU -0.518317 1.66125 DUDX -44991.6 -844.651 78541.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.4327e+06 TO 1432.7 PRESSURE: 132 -3384.62 -333.864 -131.598 -333.864 -3507.31 65.196 -131.598 65.196 -2509.19 GPRESSURE: 132 -3061.74 -332.235 -132.889 -329.124 -3194.28 4.57036 -189.254 41.0707 -2009.95 ENERGY: 132 2261.4598 4998.1234 6516.8284 32.3006 -74506.0454 -1243.5199 0.0000 0.0000 0.0000 -61940.8530 0.0000 -61940.8530 -61940.8530 0.0000 -3133.7054 -2755.3217 329585.6008 -3133.7054 -2755.3217 PRESSURE: 133 -3181.86 -337.635 -110.429 -337.635 -3265.18 47.4684 -110.429 47.4684 -2193.88 GPRESSURE: 133 -3147.8 -354.575 -62.0125 -318.596 -3238.25 -66.5879 -174.776 19.3454 -1861.67 ENERGY: 133 2202.7492 4914.9641 6511.5144 33.5261 -74550.5489 -1195.9204 0.0000 0.0000 0.0000 -62083.7156 0.0000 -62083.7156 -62083.7156 0.0000 -2880.3049 -2749.2388 329585.6008 -2880.3049 -2749.2388 PRESSURE: 134 -2788.55 -341.948 -0.522249 -341.948 -2700.79 -74.661 -0.522249 -74.661 -1330.22 GPRESSURE: 134 -3136.46 -446.844 470.126 -160.335 -2996.08 -750.978 -204.657 -206.688 -417.353 ENERGY: 134 2425.8907 4992.1048 6507.8889 49.9654 -74639.6794 -736.4929 0.0000 0.0000 0.0000 -61400.3225 0.0000 -61400.3225 -61400.3225 0.0000 -2273.1865 -2183.2992 329585.6008 -2273.1865 -2183.2992 LINE MINIMIZER BRACKET: DX 0.000402584 0.000805168 DU -142.863 683.393 DUDX -669503 -21591.8 1.95948e+06 PRESSURE: 135 -3144.46 -338.403 -105.325 -338.403 -3217.9 43.1049 -105.325 43.1049 -2127.47 GPRESSURE: 135 -3161.14 -360.385 -41.6014 -314.229 -3239.9 -90.0598 -173.185 12.0503 -1809.08 ENERGY: 135 2203.8510 4908.0897 6510.7011 34.1514 -74559.4888 -1176.9710 0.0000 0.0000 0.0000 -62079.6665 0.0000 -62079.6665 -62079.6665 0.0000 -2829.9437 -2736.7055 329585.6008 -2829.9437 -2736.7055 LINE MINIMIZER BRACKET: DX 0.000402584 8.05168e-05 DU -142.863 4.0491 DUDX -669503 -21591.8 124011 PRESSURE: 136 -3176.17 -337.76 -109.698 -337.76 -3258.1 46.8537 -109.698 46.8537 -2184.01 GPRESSURE: 136 -3149.89 -355.425 -59.1387 -318.018 -3238.71 -69.8326 -174.507 18.3462 -1854.39 ENERGY: 136 2202.6326 4913.7221 6511.3866 33.6104 -74551.8887 -1193.3114 0.0000 0.0000 0.0000 -62083.8484 0.0000 -62083.8484 -62083.8484 0.0000 -2872.7623 -2747.6656 329585.6008 -2872.7623 -2747.6656 LINE MINIMIZER BRACKET: DX 1.2093e-05 6.84238e-05 DU -0.132862 4.18196 DUDX -21591.8 -143.461 124011 LINE MINIMIZER REDUCING GRADIENT FROM 2.52812e+06 TO 2528.12 PRESSURE: 137 -3016.37 -313.439 -115.023 -313.439 -3125.37 86.7891 -115.023 86.7891 -2167.62 GPRESSURE: 137 -3225.29 -342.62 -63.8454 -291.825 -3362.28 34.6816 -151.263 93.8839 -2206.46 ENERGY: 137 2152.0123 4883.6009 6504.2744 37.9309 -74654.0279 -1255.3874 0.0000 0.0000 0.0000 -62331.5968 0.0000 -62331.5968 -62331.5968 0.0000 -2769.7887 -2931.3424 329585.6008 -2769.7887 -2931.3424 PRESSURE: 138 -2887 -274.367 -117.926 -274.367 -3029.67 126.571 -117.926 126.571 -2184.77 GPRESSURE: 138 -3236.17 -312.519 -52.6146 -224.905 -3432.48 104.098 -129.938 154.934 -2458.25 ENERGY: 138 2212.1638 4975.3386 6507.1478 80.3122 -74755.6667 -1237.8365 0.0000 0.0000 0.0000 -62218.5408 0.0000 -62218.5408 -62218.5408 0.0000 -2700.4795 -3042.3012 329585.6008 -2700.4795 -3042.3012 LINE MINIMIZER BRACKET: DX 0.000317177 0.000317177 DU -247.748 113.056 DUDX -2.52812e+06 -232880 940538 PRESSURE: 139 -2989.7 -307.37 -115.945 -307.37 -3103.24 94.2274 -115.945 94.2274 -2166.85 GPRESSURE: 139 -3234.4 -338.62 -63.2372 -282.457 -3379.99 49.6485 -147.409 106.467 -2261.73 ENERGY: 139 2154.9289 4893.0035 6504.0002 41.1504 -74674.1561 -1258.0574 0.0000 0.0000 0.0000 -62339.1306 0.0000 -62339.1306 -62339.1306 0.0000 -2753.2634 -2958.7064 329585.6008 -2753.2634 -2958.7064 LINE MINIMIZER BRACKET: DX 6.26683e-05 0.000254508 DU -7.53374 120.59 DUDX -232880 -5683.45 940538 PRESSURE: 140 -2979.16 -304.694 -116.187 -304.694 -3094.66 97.3107 -116.187 97.3107 -2166.99 GPRESSURE: 140 -3237.31 -336.757 -62.7173 -278.146 -3386.6 55.4789 -145.728 111.502 -2283.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2157.3511 4898.1773 6504.0677 42.9228 -74682.3181 -1258.2737 0.0000 0.0000 0.0000 -62338.0729 0.0000 -62338.0729 -62338.0729 0.0000 -2746.9356 -2969.0259 329585.6008 -2746.9356 -2969.0259 LINE MINIMIZER BRACKET: DX 6.26683e-05 2.54508e-05 DU -7.53374 1.05771 DUDX -232880 -5683.45 88873.1 PRESSURE: 141 -2988.61 -307.099 -115.975 -307.099 -3102.35 94.5369 -115.975 94.5369 -2166.86 GPRESSURE: 141 -3234.68 -338.43 -63.1952 -282.03 -3380.64 50.2406 -147.247 106.975 -2263.9 ENERGY: 141 2155.1388 4893.4864 6504.0021 41.3138 -74674.9584 -1258.1015 0.0000 0.0000 0.0000 -62339.1188 0.0000 -62339.1188 -62339.1188 0.0000 -2752.6039 -2959.7426 329585.6008 -2752.6039 -2959.7426 LINE MINIMIZER BRACKET: DX 6.26683e-05 2.54508e-06 DU -7.53374 0.0117599 DUDX -232880 -5683.45 3711.73 PRESSURE: 142 -2989.4 -307.294 -115.953 -307.294 -3103 94.3102 -115.953 94.3102 -2166.85 GPRESSURE: 142 -3234.48 -338.566 -63.2257 -282.339 -3380.17 49.8094 -147.365 106.604 -2262.33 ENERGY: 142 2154.9861 4893.1359 6504.0006 41.1952 -74674.3790 -1258.0700 0.0000 0.0000 0.0000 -62339.1313 0.0000 -62339.1313 -62339.1313 0.0000 -2753.0831 -2958.9945 329585.6008 -2753.0831 -2958.9945 LINE MINIMIZER BRACKET: DX 7.019e-07 1.84318e-06 DU -0.000728327 0.0124882 DUDX -5683.45 -3093.85 3711.73 LINE MINIMIZER REDUCING GRADIENT FROM 1.79089e+06 TO 1790.89 PRESSURE: 143 -3077.05 -308.408 -117.728 -308.408 -3206.15 87.045 -117.728 87.045 -2275.5 GPRESSURE: 143 -3292.17 -335.285 -85.8583 -293.204 -3454.52 56.0195 -140.07 98.6132 -2380.97 ENERGY: 143 2114.2787 4871.5177 6499.9823 42.6640 -74778.1236 -1303.6077 0.0000 0.0000 0.0000 -62553.2885 0.0000 -62553.2885 -62553.2885 0.0000 -2852.8998 -3042.5555 329585.6008 -2852.8998 -3042.5555 PRESSURE: 144 -3174.19 -312.316 -120.746 -312.316 -3312.24 80.1734 -120.746 80.1734 -2390.1 GPRESSURE: 144 -3341.81 -335.809 -103.19 -303.025 -3512.05 52.9208 -136.407 88.091 -2478.16 ENERGY: 144 2107.3264 4867.1749 6497.7895 48.5540 -74881.7895 -1331.6849 0.0000 0.0000 0.0000 -62692.6298 0.0000 -62692.6298 -62692.6298 0.0000 -2958.8423 -3110.6754 329585.6008 -2958.8423 -3110.6754 PRESSURE: 145 -3400.59 -322.061 -134.614 -322.061 -3548.01 68.8098 -134.614 68.8098 -2650.14 GPRESSURE: 145 -3420.6 -338.75 -134.796 -317.579 -3594.34 39.11 -139.318 63.0284 -2649.12 ENERGY: 145 2196.9395 4908.9122 6495.0548 76.7064 -75089.2272 -1347.0733 0.0000 0.0000 0.0000 -62758.6877 0.0000 -62758.6877 -62758.6877 0.0000 -3199.5807 -3221.3556 329585.6008 -3199.5807 -3221.3556 PRESSURE: 146 -3995.06 -311.587 -204.381 -311.587 -4110.98 7.57486 -204.381 7.57486 -3248.36 GPRESSURE: 146 -3514.11 -292.815 -205.156 -295.123 -3606.5 -15.0273 -191.123 -79.5005 -2913.34 ENERGY: 146 2809.9489 5200.9545 6490.1018 139.7768 -75503.7768 -1200.1652 0.0000 0.0000 0.0000 -62063.1600 0.0000 -62063.1600 -62063.1600 0.0000 -3784.8001 -3344.6495 329585.6008 -3784.8001 -3344.6495 LINE MINIMIZER BRACKET: DX 0.000365056 0.000730113 DU -66.058 695.528 DUDX -565619 199297 1.79525e+06 PRESSURE: 147 -3336.95 -319.27 -129.598 -319.27 -3482.74 72.1019 -129.598 72.1019 -2577.85 GPRESSURE: 147 -3402.37 -337.927 -126.234 -314.246 -3576.5 43.6159 -137.029 70.773 -2606.04 ENERGY: 147 2159.9011 4891.5481 6495.5059 67.4385 -75034.9306 -1347.9025 0.0000 0.0000 0.0000 -62768.4396 0.0000 -62768.4396 -62768.4396 0.0000 -3132.5110 -3194.9678 329585.6008 -3132.5110 -3194.9678 LINE MINIMIZER BRACKET: DX 0.00026939 9.56668e-05 DU -75.8098 9.75186 DUDX -565619 3357.58 199297 PRESSURE: 148 -3319.54 -318.521 -128.39 -318.521 -3464.77 72.9092 -128.39 72.9092 -2557.97 GPRESSURE: 148 -3396.88 -337.697 -123.901 -313.258 -3570.97 44.7203 -136.602 72.7121 -2593.7 ENERGY: 148 2151.2238 4887.4825 6495.6497 65.0199 -75019.5896 -1347.5215 0.0000 0.0000 0.0000 -62767.7351 0.0000 -62767.7351 -62767.7351 0.0000 -3114.0931 -3187.1822 329585.6008 -3114.0931 -3187.1822 LINE MINIMIZER BRACKET: DX 2.6939e-05 9.56668e-05 DU -0.704459 9.75186 DUDX -52608.9 3357.58 199297 PRESSURE: 149 -3335.2 -319.197 -129.471 -319.197 -3480.93 72.1842 -129.471 72.1842 -2575.85 GPRESSURE: 149 -3401.82 -337.906 -125.998 -314.15 -3575.96 43.7293 -136.98 70.971 -2604.8 ENERGY: 149 2158.9988 4891.1253 6495.5198 67.1922 -75033.3966 -1347.8766 0.0000 0.0000 0.0000 -62768.4370 0.0000 -62768.4370 -62768.4370 0.0000 -3130.6589 -3194.1950 329585.6008 -3130.6589 -3194.1950 LINE MINIMIZER BRACKET: DX 2.6939e-06 9.56668e-05 DU -0.00259439 9.75186 DUDX -2218.57 3357.58 199297 LINE MINIMIZER REDUCING GRADIENT FROM 1.3166e+06 TO 1316.6 PRESSURE: 150 -3658.73 -325.156 -158.127 -325.156 -3831.92 47.5996 -158.127 47.5996 -2904.26 GPRESSURE: 150 -3485.96 -340.19 -172.992 -324.889 -3670.9 22.8006 -164.206 27.8708 -2761.44 TIMING: 150 CPU: 1.98117, 0.0102877/step Wall: 1.98117, 0.0102877/step, 0.0110021 hours remaining, 3387.292969 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 2188.6146 4815.3478 6483.2401 45.2655 -75271.4977 -1394.8963 0.0000 0.0000 0.0000 -63133.9261 0.0000 -63133.9261 -63133.9261 0.0000 -3464.9683 -3306.0993 329585.6008 -3464.9683 -3306.0993 PRESSURE: 151 -4005.43 -309.896 -204.932 -309.896 -4183.18 14.5245 -204.932 14.5245 -3260.73 GPRESSURE: 151 -3539.27 -316.471 -225.892 -304.947 -3707.09 2.22926 -214.844 -40.4352 -2885.95 ENERGY: 151 2320.5542 4813.5409 6474.7949 39.0078 -75510.4682 -1386.9897 0.0000 0.0000 0.0000 -63249.5601 0.0000 -63249.5601 -63249.5601 0.0000 -3816.4460 -3377.4348 329585.6008 -3816.4460 -3377.4348 PRESSURE: 152 -4666.11 -89.517 -513.34 -89.517 -4744.25 -266.201 -513.34 -266.201 -3818.15 GPRESSURE: 152 -3432.44 75.3789 -445.29 -19.0881 -3311.55 -137.008 -598.574 -651.81 -2959.57 ENERGY: 152 2891.7034 5032.7280 6470.3156 44.2468 -75990.1734 -1016.7312 0.0000 0.0000 0.0000 -62567.9108 0.0000 -62567.9108 -62567.9108 0.0000 -4409.5020 -3234.5193 329585.6008 -4409.5020 -3234.5193 LINE MINIMIZER BRACKET: DX 0.00037816 0.000756321 DU -115.634 681.649 DUDX -631553 28324.7 2.1161e+06 PRESSURE: 153 -3969.92 -312.715 -199.047 -312.715 -4148.34 18.8244 -199.047 18.8244 -3224.29 GPRESSURE: 153 -3535.45 -320.708 -220.002 -308.616 -3706.77 4.65314 -208.27 -31.3892 -2874.7 ENERGY: 153 2302.7592 4810.3167 6475.4740 39.2653 -75486.5700 -1390.5830 0.0000 0.0000 0.0000 -63249.3378 0.0000 -63249.3378 -63249.3378 0.0000 -3780.8481 -3372.3086 329585.6008 -3780.8481 -3372.3086 LINE MINIMIZER BRACKET: DX 3.7816e-05 0.000756321 DU -0.222345 681.649 DUDX -40497.9 28324.7 2.1161e+06 PRESSURE: 154 -3990.72 -311.109 -202.438 -311.109 -4168.78 16.3575 -202.438 16.3575 -3245.63 GPRESSURE: 154 -3537.75 -318.295 -223.416 -306.524 -3707.07 3.26189 -212.053 -36.5913 -2881.32 ENERGY: 154 2313.0623 4812.1138 6475.0716 39.1066 -75500.5777 -1388.5658 0.0000 0.0000 0.0000 -63249.7892 0.0000 -63249.7892 -63249.7892 0.0000 -3801.7105 -3375.3826 329585.6008 -3801.7105 -3375.3826 LINE MINIMIZER BRACKET: DX 2.21583e-05 1.56578e-05 DU -0.451443 0.229098 DUDX -40497.9 -305.099 28324.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.25391e+06 TO 1253.91 PRESSURE: 155 -4079.8 -296.757 -212.182 -296.757 -4311.47 16.2366 -212.182 16.2366 -3428.94 GPRESSURE: 155 -3566.66 -326.879 -240.143 -296.941 -3798.06 12.9689 -218.304 -27.6852 -2967.76 ENERGY: 155 2256.7378 4746.9499 6464.6272 38.8075 -75662.9957 -1420.8776 0.0000 0.0000 0.0000 -63576.7509 0.0000 -63576.7509 -63576.7509 0.0000 -3940.0730 -3444.1578 329585.6008 -3940.0730 -3444.1578 PRESSURE: 156 -4193.85 -270.109 -222.327 -270.109 -4492.04 -1.90482 -222.327 -1.90482 -3628.44 GPRESSURE: 156 -3579.14 -323.643 -254.066 -272.62 -3876.26 11.1195 -223.09 -34.4108 -3023.59 ENERGY: 156 2327.9048 4731.3366 6456.5465 43.1101 -75826.2686 -1412.7375 0.0000 0.0000 0.0000 -63680.1081 0.0000 -63680.1081 -63680.1081 0.0000 -4104.7762 -3492.9960 329585.6008 -4104.7762 -3492.9960 PRESSURE: 157 -4400.79 -171.432 -200.076 -171.432 -4959.89 -74.079 -200.076 -74.079 -4036.61 GPRESSURE: 157 -3456.49 -285.018 -246.771 -162.99 -3991.46 2.97286 -165.491 -59.9827 -2991.92 ENERGY: 157 2872.8856 4851.7579 6447.3127 65.4019 -76154.3851 -1217.9976 0.0000 0.0000 0.0000 -63135.0247 0.0000 -63135.0247 -63135.0247 0.0000 -4465.7632 -3479.9543 329585.6008 -4465.7632 -3479.9543 LINE MINIMIZER BRACKET: DX 0.00034929 0.000698581 DU -103.357 545.083 DUDX -620580 36778 1.61558e+06 PRESSURE: 158 -4181.71 -273.406 -221.462 -273.406 -4472.24 0.638675 -221.462 0.638675 -3607.8 GPRESSURE: 158 -3579.02 -324.545 -252.889 -275.812 -3868.93 11.7021 -222.951 -33.2277 -3019.4 ENERGY: 158 2314.8856 4730.6514 6457.2376 42.4779 -75809.9090 -1415.5352 0.0000 0.0000 0.0000 -63680.1918 0.0000 -63680.1918 -63680.1918 0.0000 -4087.2496 -3489.1174 329585.6008 -4087.2496 -3489.1174 LINE MINIMIZER BRACKET: DX 0.000314361 3.4929e-05 DU -103.441 0.0837771 DUDX -620580 -31111.6 36778 PRESSURE: 159 -4187.32 -271.903 -221.872 -271.903 -4481.4 -0.518041 -221.872 -0.518041 -3617.37 GPRESSURE: 159 -3579.1 -324.152 -253.446 -274.363 -3872.36 11.4463 -223.031 -33.7627 -3021.39 ENERGY: 159 2320.7641 4730.9071 6456.9136 42.7658 -75817.5039 -1414.2959 0.0000 0.0000 0.0000 -63680.4491 0.0000 -63680.4491 -63680.4491 0.0000 -4095.3617 -3490.9514 329585.6008 -4095.3617 -3490.9514 LINE MINIMIZER BRACKET: DX 1.62145e-05 1.87146e-05 DU -0.25731 0.341087 DUDX -31111.6 331.086 36778 LINE MINIMIZER REDUCING GRADIENT FROM 1.07307e+06 TO 1073.07 PRESSURE: 160 -3983.87 -283.047 -212.588 -283.047 -4284.39 0.529161 -212.588 0.529161 -3529.79 GPRESSURE: 160 -3586.41 -350.179 -228.741 -284.155 -3894.72 24.1478 -207.362 -16.1677 -3089.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2230.1034 4630.6155 6445.2934 42.5848 -75867.5893 -1456.6218 0.0000 0.0000 0.0000 -63975.6140 0.0000 -63975.6140 -63975.6140 0.0000 -3932.6842 -3523.3807 329585.6008 -3932.6842 -3523.3807 PRESSURE: 161 -3809.45 -293.026 -216.683 -293.026 -4124.3 3.65231 -216.683 3.65231 -3468.23 GPRESSURE: 161 -3583.59 -373.377 -210.85 -292.651 -3910.12 41.0581 -200.287 2.52876 -3143.61 ENERGY: 161 2224.5812 4580.3613 6436.8070 44.2968 -75918.3899 -1476.3188 0.0000 0.0000 0.0000 -64108.6623 0.0000 -64108.6623 -64108.6623 0.0000 -3800.6608 -3545.7714 329585.6008 -3800.6608 -3545.7714 PRESSURE: 162 -3550.73 -314.533 -260.766 -314.533 -3922.66 24.7812 -260.766 24.7812 -3430.87 GPRESSURE: 162 -3544.33 -421.941 -197.698 -311.026 -3930.92 95.6724 -207.457 63.3748 -3212.26 ENERGY: 162 2479.1752 4626.1687 6428.2292 53.0853 -76021.9617 -1454.2563 0.0000 0.0000 0.0000 -63889.5596 0.0000 -63889.5596 -63889.5596 0.0000 -3634.7548 -3562.5042 329585.6008 -3634.7548 -3562.5042 LINE MINIMIZER BRACKET: DX 0.000351136 0.000702273 DU -133.048 219.103 DUDX -609085 -148842 775626 PRESSURE: 163 -3759.52 -296.242 -220.611 -296.242 -4080.87 5.54285 -220.611 5.54285 -3454.43 GPRESSURE: 163 -3580.5 -380.737 -206.523 -295.396 -3914.2 47.7896 -199.493 9.71949 -3158.67 ENERGY: 163 2241.4206 4574.7256 6434.7080 45.2354 -75934.9237 -1478.2787 0.0000 0.0000 0.0000 -64117.1128 0.0000 -64117.1128 -64117.1128 0.0000 -3764.9432 -3551.1268 329585.6008 -3764.9432 -3551.1268 LINE MINIMIZER BRACKET: DX 0.000113412 0.000588861 DU -8.45053 227.553 DUDX -148842 -366.708 775626 LINE MINIMIZER REDUCING GRADIENT FROM 951102 TO 951.102 PRESSURE: 164 -3590.08 -306.284 -222.139 -306.284 -3914.91 24.2651 -222.139 24.2651 -3311.86 GPRESSURE: 164 -3610.92 -378.391 -189.502 -299.895 -3956.14 53.9695 -199.206 14.3329 -3239.64 ENERGY: 164 2151.2795 4493.2047 6423.0283 40.5519 -75979.4658 -1508.6248 0.0000 0.0000 0.0000 -64380.0263 0.0000 -64380.0263 -64380.0263 0.0000 -3605.6141 -3602.2335 329585.6008 -3605.6141 -3602.2335 PRESSURE: 165 -3445.97 -313.624 -224.724 -313.624 -3778.96 43.8218 -224.724 43.8218 -3199.37 GPRESSURE: 165 -3633.1 -375.07 -172.355 -302.495 -3993.24 62.3621 -197.081 21.0552 -3316.31 ENERGY: 165 2132.2708 4448.0628 6413.7973 39.6639 -76024.7668 -1521.7290 0.0000 0.0000 0.0000 -64512.7009 0.0000 -64512.7009 -64512.7009 0.0000 -3474.7690 -3647.5515 329585.6008 -3474.7690 -3647.5515 PRESSURE: 166 -3236.69 -321.433 -228.502 -321.433 -3599.89 87.0642 -228.502 87.0642 -3065.44 GPRESSURE: 166 -3652.41 -365.817 -127.176 -301.561 -4055.11 89.5412 -179.585 40.8917 -3457.21 ENERGY: 166 2310.0469 4470.9187 6401.5983 46.1372 -76117.4945 -1498.3857 0.0000 0.0000 0.0000 -64387.1791 0.0000 -64387.1791 -64387.1791 0.0000 -3300.6723 -3721.5747 329585.6008 -3300.6723 -3721.5747 LINE MINIMIZER BRACKET: DX 0.000345414 0.000690829 DU -132.675 125.522 DUDX -572107 -196232 563934 PRESSURE: 167 -3381.51 -316.533 -226.2 -316.533 -3720.61 54.4472 -226.2 54.4472 -3153.31 GPRESSURE: 167 -3641.54 -373.021 -162.607 -303.133 -4010.98 67.854 -194.768 25.4126 -3355.01 ENERGY: 167 2150.5702 4439.3447 6409.9189 40.4229 -76048.6619 -1522.0730 0.0000 0.0000 0.0000 -64530.4781 0.0000 -64530.4781 -64530.4781 0.0000 -3418.4775 -3669.1772 329585.6008 -3418.4775 -3669.1772 LINE MINIMIZER BRACKET: DX 0.000179349 0.00051148 DU -17.7772 143.299 DUDX -196232 -856.656 563934 LINE MINIMIZER REDUCING GRADIENT FROM 1.02266e+06 TO 1022.66 PRESSURE: 168 -3487.84 -317.851 -229.558 -317.851 -3835.74 58.7512 -229.558 58.7512 -3211.44 GPRESSURE: 168 -3720.91 -357.934 -167.552 -292.573 -4098.17 69.6101 -197.731 23.6685 -3422.16 ENERGY: 168 2089.8283 4393.1086 6400.4627 40.3668 -76176.5207 -1531.3694 0.0000 0.0000 0.0000 -64784.1237 0.0000 -64784.1237 -64784.1237 0.0000 -3511.6718 -3747.0802 329585.6008 -3511.6718 -3747.0802 PRESSURE: 169 -3626.24 -324.914 -243.575 -324.914 -3984.63 59.9701 -243.575 59.9701 -3301.75 GPRESSURE: 169 -3794.53 -349.132 -180.188 -287.126 -4183.6 71.0783 -207.399 24.1626 -3486.02 ENERGY: 169 2105.7986 4384.3514 6392.5378 43.1634 -76305.4222 -1525.6856 0.0000 0.0000 0.0000 -64905.2566 0.0000 -64905.2566 -64905.2566 0.0000 -3637.5388 -3821.3834 329585.6008 -3637.5388 -3821.3834 PRESSURE: 170 -3998.16 -354.686 -300.03 -354.686 -4390.41 55.7592 -300.03 55.7592 -3577.03 GPRESSURE: 170 -3924.15 -349.914 -224.301 -291.342 -4353.3 76.1132 -243.291 33.8236 -3605.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2374.8189 4477.3887 6381.2696 57.7497 -76565.7625 -1470.9680 0.0000 0.0000 0.0000 -64745.5036 0.0000 -64745.5036 -64745.5036 0.0000 -3988.5312 -3960.9564 329585.6008 -3988.5312 -3960.9564 LINE MINIMIZER BRACKET: DX 0.000313164 0.000626327 DU -121.133 159.753 DUDX -598110 -174558 690108 PRESSURE: 171 -3691.58 -329.307 -252.049 -329.307 -4055.23 59.7652 -252.049 59.7652 -3347.53 GPRESSURE: 171 -3822.82 -347.251 -187.181 -286.335 -4218.12 71.8064 -212.986 25.1165 -3511.18 ENERGY: 171 2134.5275 4391.4332 6389.7399 45.1123 -76358.0480 -1519.2436 0.0000 0.0000 0.0000 -64916.4787 0.0000 -64916.4787 -64916.4787 0.0000 -3698.1145 -3850.7079 329585.6008 -3698.1145 -3850.7079 LINE MINIMIZER BRACKET: DX 0.00012724 0.000499087 DU -11.2221 170.975 DUDX -174558 -1380.04 690108 PRESSURE: 172 -3718.61 -331.322 -255.808 -331.322 -4084.44 59.6144 -255.808 59.6144 -3366.99 GPRESSURE: 172 -3833.63 -346.841 -190.214 -286.312 -4231.54 72.1495 -215.438 25.6496 -3521.01 ENERGY: 172 2149.3507 4395.8761 6388.7117 46.0090 -76378.7112 -1516.0703 0.0000 0.0000 0.0000 -64914.8340 0.0000 -64914.8340 -64914.8340 0.0000 -3723.3490 -3862.0589 329585.6008 -3723.3490 -3862.0589 LINE MINIMIZER BRACKET: DX 0.00012724 4.99087e-05 DU -11.2221 1.64469 DUDX -174558 -1380.04 66808.4 PRESSURE: 173 -3694.26 -329.505 -252.416 -329.505 -4058.13 59.7639 -252.416 59.7639 -3349.44 GPRESSURE: 173 -3823.92 -347.206 -187.478 -286.329 -4219.48 71.852 -213.227 25.1774 -3512.16 ENERGY: 173 2135.9194 4391.8354 6389.6354 45.1985 -76360.1190 -1518.9427 0.0000 0.0000 0.0000 -64916.4730 0.0000 -64916.4730 -64916.4730 0.0000 -3700.6067 -3851.8532 329585.6008 -3700.6067 -3851.8532 LINE MINIMIZER BRACKET: DX 0.00012724 4.99087e-06 DU -11.2221 0.00566887 DUDX -174558 -1380.04 5431.61 PRESSURE: 174 -3692.31 -329.367 -252.148 -329.367 -4056.02 59.7663 -252.148 59.7663 -3348.05 GPRESSURE: 174 -3823.11 -347.245 -187.261 -286.339 -4218.49 71.8205 -213.051 25.1348 -3511.44 ENERGY: 174 2134.9073 4391.5426 6389.7112 45.1358 -76358.6115 -1519.1614 0.0000 0.0000 0.0000 -64916.4761 0.0000 -64916.4761 -64916.4761 0.0000 -3698.7918 -3851.0167 329585.6008 -3698.7918 -3851.0167 LINE MINIMIZER BRACKET: DX 0.00012724 1.36882e-06 DU -11.2221 0.00263469 DUDX -174558 -1380.04 488.175 LINE MINIMIZER REDUCING GRADIENT FROM 906469 TO 906.469 PRESSURE: 175 -3938.51 -346.296 -243.541 -346.296 -4313.56 38.309 -243.541 38.309 -3591.92 GPRESSURE: 175 -3897.24 -367.187 -189.474 -309.635 -4299 54.9249 -212.511 15.0538 -3575.96 ENERGY: 175 2141.6212 4350.9093 6381.8922 40.1889 -76533.9505 -1532.9472 0.0000 0.0000 0.0000 -65152.2861 0.0000 -65152.2861 -65152.2861 0.0000 -3947.9996 -3924.0665 329585.6008 -3947.9996 -3924.0665 PRESSURE: 176 -4206.18 -360.049 -234.469 -360.049 -4599.43 18.245 -234.469 18.245 -3862.64 GPRESSURE: 176 -3962.53 -387.212 -187.978 -331.328 -4374.31 42.6742 -208.992 9.03629 -3634.66 ENERGY: 176 2206.0085 4339.2993 6375.5140 36.8997 -76710.2019 -1532.0133 0.0000 0.0000 0.0000 -65284.4936 0.0000 -65284.4936 -65284.4936 0.0000 -4222.7492 -3990.5007 329585.6008 -4222.7492 -3990.5007 PRESSURE: 177 -4808.76 -380.476 -218.012 -380.476 -5261.69 -18.4387 -218.012 -18.4387 -4486.79 GPRESSURE: 177 -4073 -429.107 -179.482 -372.947 -4513.04 26.4911 -196.112 8.01267 -3740.84 ENERGY: 177 2507.2052 4403.0191 6366.7869 35.6239 -77065.5421 -1489.9243 0.0000 0.0000 0.0000 -65242.8314 0.0000 -65242.8314 -65242.8314 0.0000 -4852.4113 -4108.9566 329585.6008 -4852.4113 -4108.9566 LINE MINIMIZER BRACKET: DX 0.00031819 0.00063638 DU -132.208 41.6623 DUDX -577303 -254727 386669 PRESSURE: 178 -4434.8 -369.075 -227.497 -369.075 -4848.12 3.11818 -227.497 3.11818 -4097.79 GPRESSURE: 178 -4009.15 -403.402 -185.196 -347.87 -4431.25 35.2386 -204.663 6.9804 -3678.62 ENERGY: 178 2298.2322 4350.7983 6371.4191 35.5216 -76851.0228 -1521.6008 0.0000 0.0000 0.0000 -65316.6524 0.0000 -65316.6524 -65316.6524 0.0000 -4460.2350 -4039.6724 329585.6008 -4460.2350 -4039.6724 LINE MINIMIZER BRACKET: DX 0.000253132 0.000383248 DU -32.1587 73.821 DUDX -254727 -144.187 386669 LINE MINIMIZER REDUCING GRADIENT FROM 821170 TO 821.17 PRESSURE: 179 -4501.71 -367.504 -205.101 -367.504 -4902.08 -11.7953 -205.101 -11.7953 -4178.9 GPRESSURE: 179 -4053.44 -402.689 -165.842 -349.342 -4472.35 22.1171 -186.478 -0.187062 -3720.93 ENERGY: 179 2261.6716 4308.5055 6364.0366 32.9604 -76957.1203 -1531.8451 0.0000 0.0000 0.0000 -65521.7912 0.0000 -65521.7912 -65521.7912 0.0000 -4527.5606 -4082.2392 329585.6008 -4527.5606 -4082.2392 PRESSURE: 180 -4591.02 -370.266 -188.081 -370.266 -4981 -26.2559 -188.081 -26.2559 -4281.28 GPRESSURE: 180 -4092.02 -408.651 -151.204 -358.171 -4509.08 9.75582 -172.861 -6.12479 -3758.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2283.5997 4295.5116 6358.3184 33.3230 -77063.8007 -1527.9202 0.0000 0.0000 0.0000 -65620.9681 0.0000 -65620.9681 -65620.9681 0.0000 -4617.7644 -4119.9326 329585.6008 -4617.7644 -4119.9326 PRESSURE: 181 -4839.42 -386.729 -174.164 -386.729 -5213.6 -58.0849 -174.164 -58.0849 -4550.05 GPRESSURE: 181 -4156.55 -437.343 -140.389 -396.003 -4564.85 -21.9221 -163.95 -22.6548 -3820.83 ENERGY: 181 2499.6558 4359.7720 6351.5724 41.2035 -77279.5380 -1478.0768 0.0000 0.0000 0.0000 -65505.4112 0.0000 -65505.4112 -65505.4112 0.0000 -4867.6880 -4180.7454 329585.6008 -4867.6880 -4180.7454 LINE MINIMIZER BRACKET: DX 0.000314817 0.000629634 DU -99.1769 115.557 DUDX -482364 -148479 516798 PRESSURE: 182 -4638.54 -372.751 -182.527 -372.751 -5024.55 -32.8873 -182.527 -32.8873 -4334.29 GPRESSURE: 182 -4107.89 -413.267 -146.517 -364.304 -4524.04 3.85055 -168.602 -8.9085 -3774.51 ENERGY: 182 2312.1315 4299.3605 6356.2869 34.3204 -77111.8323 -1521.7519 0.0000 0.0000 0.0000 -65631.4850 0.0000 -65631.4850 -65631.4850 0.0000 -4665.7937 -4135.4821 329585.6008 -4665.7937 -4135.4821 LINE MINIMIZER BRACKET: DX 0.00014079 0.000488843 DU -10.5168 126.074 DUDX -148479 3.65474 516798 LINE MINIMIZER REDUCING GRADIENT FROM 713611 TO 713.611 PRESSURE: 183 -4499.55 -367.032 -182.288 -367.032 -4879.47 -43.3808 -182.288 -43.3808 -4188.52 GPRESSURE: 183 -4127.35 -389.71 -151.533 -344.507 -4555.13 -15.5279 -169.776 -24.4028 -3814.29 ENERGY: 183 2206.7726 4262.7231 6347.6148 35.1494 -77142.8428 -1524.6620 0.0000 0.0000 0.0000 -65815.2448 0.0000 -65815.2448 -65815.2448 0.0000 -4522.5114 -4165.5899 329585.6008 -4522.5114 -4165.5899 PRESSURE: 184 -4384.12 -359.864 -184.569 -359.864 -4755.16 -56.1771 -184.569 -56.1771 -4065.46 GPRESSURE: 184 -4145.25 -366.351 -157.262 -324.957 -4583.26 -37.5571 -172.002 -43.0589 -3854.74 ENERGY: 184 2149.9774 4252.1508 6340.4849 38.3360 -77174.5861 -1518.7474 0.0000 0.0000 0.0000 -65912.3845 0.0000 -65912.3845 -65912.3845 0.0000 -4401.5782 -4194.4167 329585.6008 -4401.5782 -4194.4167 PRESSURE: 185 -4225.05 -338.983 -194.006 -338.983 -4570.25 -89.8772 -194.006 -89.8772 -3884.12 GPRESSURE: 185 -4178.44 -317.184 -168.893 -283.646 -4630.71 -91.535 -176.816 -94.0548 -3933.73 ENERGY: 185 2182.9607 4308.7811 6331.3815 56.9809 -77239.6330 -1480.9863 0.0000 0.0000 0.0000 -65840.5151 0.0000 -65840.5151 -65840.5151 0.0000 -4226.4745 -4247.6262 329585.6008 -4226.4745 -4247.6262 LINE MINIMIZER BRACKET: DX 0.000318137 0.000636274 DU -97.1397 71.8694 DUDX -441825 -167368 398892 PRESSURE: 186 -4326.41 -354.646 -186.889 -354.646 -4690.86 -64.9894 -186.889 -64.9894 -4002.43 GPRESSURE: 186 -4155.32 -352.168 -160.841 -313.064 -4598.54 -52.1291 -173.586 -56.0628 -3878.8 ENERGY: 186 2139.3082 4258.2576 6337.0698 41.7714 -77193.6993 -1511.1142 0.0000 0.0000 0.0000 -65928.4066 0.0000 -65928.4066 -65928.4066 0.0000 -4339.8972 -4210.8864 329585.6008 -4339.8972 -4210.8864 LINE MINIMIZER BRACKET: DX 0.000189946 0.000446328 DU -16.0222 87.8916 DUDX -167368 -1292.51 398892 PRESSURE: 187 -4314.17 -353.284 -187.53 -353.284 -4676.96 -67.2141 -187.53 -67.2141 -3988.77 GPRESSURE: 187 -4157.73 -348.77 -161.698 -310.203 -4602.09 -55.7395 -173.975 -59.3721 -3884.45 ENERGY: 187 2139.3293 4261.0346 6336.3603 42.7892 -77198.2816 -1508.8761 0.0000 0.0000 0.0000 -65927.6443 0.0000 -65927.6443 -65927.6443 0.0000 -4326.6325 -4214.7575 329585.6008 -4326.6325 -4214.7575 LINE MINIMIZER BRACKET: DX 0.000189946 4.46328e-05 DU -16.0222 0.762277 DUDX -167368 -1292.51 38006.1 PRESSURE: 188 -4325.17 -354.511 -186.952 -354.511 -4689.46 -65.2177 -186.952 -65.2177 -4001.05 GPRESSURE: 188 -4155.56 -351.827 -160.926 -312.778 -4598.91 -52.4958 -173.625 -56.3978 -3879.38 ENERGY: 188 2139.2669 4258.5123 6336.9973 41.8692 -77194.1655 -1510.8980 0.0000 0.0000 0.0000 -65928.4178 0.0000 -65928.4178 -65928.4178 0.0000 -4338.5609 -4211.2843 329585.6008 -4338.5609 -4211.2843 LINE MINIMIZER BRACKET: DX 4.46328e-06 4.01696e-05 DU -0.0111499 0.773427 DUDX -1292.51 2632.13 38006.1 PRESSURE: 189 -4325.49 -354.543 -186.936 -354.543 -4689.83 -65.155 -186.936 -65.155 -4001.4 GPRESSURE: 189 -4155.51 -351.911 -160.904 -312.848 -4598.82 -52.3982 -173.614 -56.3085 -3879.22 ENERGY: 189 2139.2766 4258.4465 6337.0159 41.8441 -77194.0485 -1510.9537 0.0000 0.0000 0.0000 -65928.4191 0.0000 -65928.4191 -65928.4191 0.0000 -4338.9063 -4211.1853 329585.6008 -4338.9063 -4211.1853 LINE MINIMIZER BRACKET: DX 3.31832e-06 1.14496e-06 DU -0.012497 0.00134709 DUDX -1292.51 1625.34 2632.13 PRESSURE: 190 -4325.64 -354.558 -186.927 -354.558 -4689.98 -65.1347 -186.927 -65.1347 -4001.55 GPRESSURE: 190 -4155.49 -351.95 -160.893 -312.881 -4598.78 -52.3625 -173.609 -56.2761 -3879.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2139.2810 4258.4178 6337.0240 41.8331 -77193.9969 -1510.9779 0.0000 0.0000 0.0000 -65928.4189 0.0000 -65928.4189 -65928.4189 0.0000 -4339.0566 -4211.1412 329585.6008 -4339.0566 -4211.1412 LINE MINIMIZER BRACKET: DX 5.00185e-07 1.14496e-06 DU -0.000221368 0.00134709 DUDX 1185.49 1625.34 2632.13 PRESSURE: 191 -4325.49 -354.543 -186.936 -354.543 -4689.83 -65.155 -186.936 -65.155 -4001.4 GPRESSURE: 191 -4155.51 -351.911 -160.904 -312.848 -4598.82 -52.3982 -173.614 -56.3085 -3879.22 ENERGY: 191 2139.2766 4258.4465 6337.0159 41.8441 -77194.0485 -1510.9537 0.0000 0.0000 0.0000 -65928.4191 0.0000 -65928.4191 -65928.4191 0.0000 -4338.9063 -4211.1853 329585.6008 -4338.9063 -4211.1853 LINE MINIMIZER REDUCING GRADIENT FROM 650049 TO 650.049 PRESSURE: 192 -4239.79 -349.552 -187.038 -349.552 -4615.1 -65.7556 -187.038 -65.7556 -3911.45 GPRESSURE: 192 -4189.1 -331.796 -169.516 -298.566 -4634.33 -58.5263 -180.419 -57.5431 -3925 ENERGY: 192 2083.4742 4219.7465 6328.7544 36.1385 -77250.6116 -1514.2973 0.0000 0.0000 0.0000 -66096.7953 0.0000 -66096.7953 -66096.7953 0.0000 -4255.4470 -4249.4757 329585.6008 -4255.4470 -4249.4757 PRESSURE: 193 -4174.61 -345.077 -187.274 -345.077 -4560.33 -64.3797 -187.274 -64.3797 -3844.33 GPRESSURE: 193 -4222.41 -313.039 -177.19 -285.488 -4669.54 -63.7074 -186.314 -57.7006 -3974.78 ENERGY: 193 2068.4568 4201.3711 6322.4119 32.4759 -77307.5960 -1511.9554 0.0000 0.0000 0.0000 -66194.8356 0.0000 -66194.8356 -66194.8356 0.0000 -4193.0917 -4288.9113 329585.6008 -4193.0917 -4288.9113 PRESSURE: 194 -4107.63 -337.134 -188.026 -337.134 -4512.71 -56.1085 -188.026 -56.1085 -3779.14 GPRESSURE: 194 -4290.83 -278.996 -189.858 -262.056 -4740.96 -71.9422 -195.476 -54.6609 -4087.15 ENERGY: 194 2159.0050 4226.1295 6312.9147 31.9715 -77423.4313 -1491.0960 0.0000 0.0000 0.0000 -66184.5067 0.0000 -66184.5067 -66184.5067 0.0000 -4133.1588 -4372.9787 329585.6008 -4133.1588 -4372.9787 LINE MINIMIZER BRACKET: DX 0.000313138 0.000626275 DU -98.0403 10.3289 DUDX -424599 -202421 235023 PRESSURE: 195 -4133.21 -341.245 -187.575 -341.245 -4527.95 -61.4613 -187.575 -61.4613 -3802.89 GPRESSURE: 195 -4253.84 -296.73 -183.43 -274.226 -4702.3 -67.8672 -190.936 -56.8856 -4024.8 ENERGY: 195 2090.4422 4202.6054 6317.6327 31.0728 -77360.9113 -1504.9463 0.0000 0.0000 0.0000 -66224.1046 0.0000 -66224.1046 -66224.1046 0.0000 -4154.6858 -4326.9790 329585.6008 -4154.6858 -4326.9790 LINE MINIMIZER BRACKET: DX 0.000289546 0.000336729 DU -29.2689 39.5978 DUDX -202421 300.509 235023 LINE MINIMIZER REDUCING GRADIENT FROM 684191 TO 684.191 PRESSURE: 196 -4259.2 -331.374 -173.961 -331.374 -4657.81 -64.9144 -173.961 -64.9144 -3932.73 GPRESSURE: 196 -4325.28 -294.755 -176.795 -278.496 -4747.77 -66.3096 -186.047 -44.6789 -4085.03 ENERGY: 196 2089.1375 4178.6501 6310.2395 28.1309 -77493.2936 -1502.7340 0.0000 0.0000 0.0000 -66389.8697 0.0000 -66389.8697 -66389.8697 0.0000 -4283.2482 -4386.0239 329585.6008 -4283.2482 -4386.0239 PRESSURE: 197 -4405.11 -321.707 -160.433 -321.707 -4808.35 -68.2186 -160.433 -68.2186 -4084.14 GPRESSURE: 197 -4395.42 -293.16 -170.037 -283.221 -4791.79 -66.022 -180.849 -34.0675 -4146.41 ENERGY: 197 2120.1150 4179.0208 6303.9021 27.1976 -77626.5257 -1493.5635 0.0000 0.0000 0.0000 -66489.8536 0.0000 -66489.8536 -66489.8536 0.0000 -4432.5341 -4444.5421 329585.6008 -4432.5341 -4444.5421 PRESSURE: 198 -4757.96 -302.996 -134.442 -302.996 -5173.07 -73.7082 -134.442 -73.7082 -4451.7 GPRESSURE: 198 -4532.97 -290.91 -156.734 -293.987 -4878.41 -67.4294 -170.337 -15.3555 -4273.27 ENERGY: 198 2280.7832 4253.1621 6294.9861 30.1170 -77895.0343 -1455.7814 0.0000 0.0000 0.0000 -66491.7672 0.0000 -66491.7672 -66491.7672 0.0000 -4794.2410 -4561.5504 329585.6008 -4794.2410 -4561.5504 PRESSURE: 199 -5708.78 -266.329 -83.7146 -266.329 -6162.74 -83.1712 -83.7146 -83.1712 -5438.76 GPRESSURE: 199 -4793.63 -288.712 -121.372 -319.311 -5056.87 -81.5907 -144.092 16.3039 -4529.65 ENERGY: 199 3021.4055 4688.9484 6294.1719 50.8684 -78439.8721 -1299.4981 0.0000 0.0000 0.0000 -65683.9760 0.0000 -65683.9760 -65683.9760 0.0000 -5770.0949 -4793.3861 329585.6008 -5770.0949 -4793.3861 LINE MINIMIZER BRACKET: DX 0.00058121 0.00116242 DU -1.91363 807.791 DUDX -230705 225256 1.17805e+06 PRESSURE: 200 -4573.84 -312.098 -147.048 -312.098 -4982.59 -71.2566 -147.048 -71.2566 -4259.79 GPRESSURE: 200 -4465.61 -291.853 -163.275 -288.445 -4835.74 -66.5309 -175.516 -24.3336 -4210.09 TIMING: 200 CPU: 2.49276, 0.0102318/step Wall: 2.49276, 0.0102318/step, 0.0108003 hours remaining, 3393.292969 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 2184.9497 4204.4020 6298.6937 27.9594 -77762.3886 -1477.5788 0.0000 0.0000 0.0000 -66523.9626 0.0000 -66523.9626 -66523.9626 0.0000 -4605.4090 -4503.8127 329585.6008 -4605.4090 -4503.8127 LINE MINIMIZER BRACKET: DX 0.000294791 0.000286418 DU -34.109 32.1953 DUDX -230705 -377.953 225256 LINE MINIMIZER REDUCING GRADIENT FROM 626397 TO 626.397 PRESSURE: 201 -4909.25 -287.474 -128.421 -287.474 -5325.55 -74.081 -128.421 -74.081 -4567.12 GPRESSURE: 201 -4582.42 -296.221 -141.199 -300.868 -4931.74 -56.1932 -155.175 -9.02729 -4264.54 ENERGY: 201 2194.3357 4216.6468 6286.6599 24.8506 -78041.5569 -1452.8570 0.0000 0.0000 0.0000 -66771.9209 0.0000 -66771.9209 -66771.9209 0.0000 -4933.9755 -4592.9007 329585.6008 -4933.9755 -4592.9007 PRESSURE: 202 -5317.76 -262.491 -117.282 -262.491 -5741.87 -69.7186 -117.282 -69.7186 -4942.17 GPRESSURE: 202 -4695.19 -302.805 -121.179 -315.541 -5025.5 -41.7538 -137.256 12.6068 -4307.56 ENERGY: 202 2340.8703 4298.2548 6278.3700 24.5284 -78323.5495 -1401.1241 0.0000 0.0000 0.0000 -66782.6502 0.0000 -66782.6502 -66782.6502 0.0000 -5333.9364 -4676.0864 329585.6008 -5333.9364 -4676.0864 PRESSURE: 203 -6324.34 -221.836 -80.0063 -221.836 -6793.19 -56.2111 -80.0063 -56.2111 -5848.55 GPRESSURE: 203 -4865.32 -332.07 -34.4393 -367.663 -5209.48 -37.9211 -58.6472 64.896 -4276.8 ENERGY: 203 3086.5957 4662.4643 6271.7936 31.4461 -78895.4314 -1182.5777 0.0000 0.0000 0.0000 -66025.7094 0.0000 -66025.7094 -66025.7094 0.0000 -6322.0268 -4783.8679 329585.6008 -6322.0268 -4783.8679 LINE MINIMIZER BRACKET: DX 0.000584797 0.00116959 DU -10.7293 756.941 DUDX -224035 190921 1.14486e+06 PRESSURE: 204 -5122.44 -273.97 -121.709 -273.97 -5542.72 -72.485 -121.709 -72.485 -4762.88 GPRESSURE: 204 -4644.43 -299.552 -130.426 -308.556 -4982.78 -48.5229 -145.505 2.02545 -4289.82 ENERGY: 204 2256.3701 4252.5468 6281.6996 24.3424 -78194.5372 -1428.2361 0.0000 0.0000 0.0000 -66807.8143 0.0000 -66807.8143 -66807.8143 0.0000 -5142.6822 -4639.0104 329585.6008 -5142.6822 -4639.0104 LINE MINIMIZER BRACKET: DX 0.000318034 0.000266763 DU -35.8934 25.164 DUDX -224035 -1187.97 190921 PRESSURE: 205 -5141.34 -272.823 -121.283 -272.823 -5561.92 -72.292 -121.283 -72.292 -4780.17 GPRESSURE: 205 -4649.6 -299.853 -129.58 -309.228 -4987.04 -47.877 -144.756 3.00136 -4291.72 ENERGY: 205 2263.4682 4256.4807 6281.3331 24.3363 -78207.4060 -1425.7998 0.0000 0.0000 0.0000 -66807.5875 0.0000 -66807.5875 -66807.5875 0.0000 -5161.1446 -4642.7897 329585.6008 -5161.1446 -4642.7897 LINE MINIMIZER BRACKET: DX 0.000318034 2.66763e-05 DU -35.8934 0.226742 DUDX -224035 -1187.97 17784 PRESSURE: 206 -5124.32 -273.858 -121.657 -273.858 -5544.62 -72.4652 -121.657 -72.4652 -4764.61 GPRESSURE: 206 -4644.95 -299.586 -130.333 -308.626 -4983.2 -48.4569 -145.422 2.12329 -4290.01 ENERGY: 206 2257.0666 4252.9338 6281.6627 24.3416 -78195.8197 -1427.9951 0.0000 0.0000 0.0000 -66807.8103 0.0000 -66807.8103 -66807.8103 0.0000 -5144.5171 -4639.3842 329585.6008 -5144.5171 -4639.3842 LINE MINIMIZER BRACKET: DX 0.000318034 2.66763e-06 DU -35.8934 0.00402239 DUDX -224035 -1187.97 706.817 PRESSURE: 207 -5122.85 -273.948 -121.697 -273.948 -5543.14 -72.4808 -121.697 -72.4808 -4763.26 GPRESSURE: 207 -4644.54 -299.562 -130.405 -308.574 -4982.87 -48.5084 -145.486 2.04689 -4289.86 ENERGY: 207 2256.5233 4252.6320 6281.6915 24.3422 -78194.8189 -1428.1831 0.0000 0.0000 0.0000 -66807.8130 0.0000 -66807.8130 -66807.8130 0.0000 -5143.0853 -4639.0918 329585.6008 -5143.0853 -4639.0918 LINE MINIMIZER BRACKET: DX 0.000318034 5.87773e-07 DU -35.8934 0.00130076 DUDX -224035 -1187.97 -770.445 PRESSURE: 208 -5122.44 -273.97 -121.709 -273.97 -5542.72 -72.485 -121.709 -72.485 -4762.88 GPRESSURE: 208 -4644.43 -299.552 -130.426 -308.556 -4982.78 -48.5229 -145.505 2.02544 -4289.82 ENERGY: 208 2256.3701 4252.5468 6281.6996 24.3424 -78194.5372 -1428.2361 0.0000 0.0000 0.0000 -66807.8143 0.0000 -66807.8143 -66807.8143 0.0000 -5142.6822 -4639.0104 329585.6008 -5142.6822 -4639.0104 LINE MINIMIZER REDUCING GRADIENT FROM 563615 TO 563.615 PRESSURE: 209 -5006.48 -272.394 -122.353 -272.394 -5409.15 -56.6362 -122.353 -56.6362 -4611.04 GPRESSURE: 209 -4660.32 -309.55 -118.573 -313.346 -4994.21 -47.6361 -134.243 -2.33787 -4263.4 ENERGY: 209 2215.2477 4198.6343 6269.2440 20.8584 -78316.1852 -1399.5087 0.0000 0.0000 0.0000 -67011.7096 0.0000 -67011.7096 -67011.7096 0.0000 -5008.8898 -4639.3109 329585.6008 -5008.8898 -4639.3109 PRESSURE: 210 -4951.1 -265.591 -129.346 -265.591 -5355.26 -32.5944 -129.346 -32.5944 -4529.03 GPRESSURE: 210 -4672.31 -318.826 -109.431 -316.349 -5015.56 -43.2791 -123.121 -1.40718 -4238.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2324.8447 4214.7565 6260.1874 22.4061 -78439.7628 -1349.2987 0.0000 0.0000 0.0000 -66966.8667 0.0000 -66966.8667 -66966.8667 0.0000 -4945.1314 -4642.0683 329585.6008 -4945.1314 -4642.0683 LINE MINIMIZER BRACKET: DX 0.000583721 0.000583721 DU -203.895 44.8429 DUDX -563615 -137933 293208 PRESSURE: 211 -4982.14 -270.753 -123.981 -270.753 -5383.07 -49.8939 -123.981 -49.8939 -4577.06 GPRESSURE: 211 -4664.73 -312.538 -115.312 -314.475 -4999.88 -46.7278 -130.738 -2.71767 -4255.27 ENERGY: 211 2233.8607 4196.1568 6265.8356 20.8484 -78355.6366 -1385.7486 0.0000 0.0000 0.0000 -67024.6837 0.0000 -67024.6837 -67024.6837 0.0000 -4980.7572 -4639.9598 329585.6008 -4980.7572 -4639.9598 LINE MINIMIZER BRACKET: DX 0.000187456 0.000396265 DU -12.974 57.8169 DUDX -137933 -506.132 293208 LINE MINIMIZER REDUCING GRADIENT FROM 481659 TO 481.659 PRESSURE: 212 -4789.14 -268.468 -126.96 -268.468 -5168.8 -45.3814 -126.96 -45.3814 -4386.05 GPRESSURE: 212 -4655.08 -304.948 -117.047 -305.718 -4983.97 -57.7052 -131.375 -18.414 -4248.2 ENERGY: 212 2170.6128 4145.1090 6259.4511 21.1895 -78366.1600 -1375.3247 0.0000 0.0000 0.0000 -67145.1223 0.0000 -67145.1223 -67145.1223 0.0000 -4781.3284 -4629.0809 329585.6008 -4781.3284 -4629.0809 PRESSURE: 213 -4610.29 -265.217 -130.909 -265.217 -4970.13 -39.9785 -130.909 -39.9785 -4209.39 GPRESSURE: 213 -4645.68 -297.3 -119.544 -297.089 -4967.92 -68.1136 -132.589 -33.4126 -4241.53 ENERGY: 213 2130.8245 4110.1856 6254.5770 23.0289 -78377.0289 -1360.5758 0.0000 0.0000 0.0000 -67218.9886 0.0000 -67218.9886 -67218.9886 0.0000 -4596.6056 -4618.3763 329585.6008 -4596.6056 -4618.3763 PRESSURE: 214 -4294.33 -256.581 -142.352 -256.581 -4619.88 -26.3845 -142.352 -26.3845 -3898.63 GPRESSURE: 214 -4626.86 -282.592 -127.276 -281.062 -4935.73 -87.1684 -136.846 -61.3223 -4229.11 ENERGY: 214 2119.9490 4089.3149 6247.5909 30.8716 -78399.8036 -1317.8334 0.0000 0.0000 0.0000 -67229.9106 0.0000 -67229.9106 -67229.9106 0.0000 -4270.9459 -4597.2318 329585.6008 -4270.9459 -4597.2318 PRESSURE: 215 -3827.68 -236.418 -177.372 -236.418 -4095.26 10.125 -177.372 10.125 -3436.54 GPRESSURE: 215 -4588.7 -260.855 -148.67 -259.325 -4857.73 -119.894 -145.359 -110.921 -4194.96 ENERGY: 215 2371.4398 4241.8821 6242.2994 62.6621 -78449.2283 -1170.1163 0.0000 0.0000 0.0000 -66701.0612 0.0000 -66701.0612 -66701.0612 0.0000 -3786.4939 -4547.1313 329585.6008 -3786.4939 -4547.1313 LINE MINIMIZER BRACKET: DX 0.000597434 0.00119487 DU -10.9219 528.849 DUDX -170187 133347 760341 PRESSURE: 216 -4426.42 -260.705 -136.702 -260.705 -4766.28 -32.8283 -136.702 -32.8283 -4028.41 GPRESSURE: 216 -4635.12 -288.953 -123.44 -287.881 -4950.02 -79.0645 -134.711 -49.3838 -4234.52 ENERGY: 216 2113.5433 4090.4278 6250.3240 26.7580 -78389.6463 -1338.8557 0.0000 0.0000 0.0000 -67247.4490 0.0000 -67247.4490 -67247.4490 0.0000 -4407.0349 -4606.5550 329585.6008 -4407.0349 -4606.5550 LINE MINIMIZER BRACKET: DX 0.000334732 0.000262702 DU -28.4603 17.5384 DUDX -170187 179.204 133347 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 482696 TO 482.696 PRESSURE: 217 -5343.27 -276.883 -97.6286 -276.883 -5714.87 -84.4021 -97.6286 -84.4021 -5082.03 GPRESSURE: 217 -4727 -296.112 -91.3329 -317.133 -5086.33 -43.3652 -100.2 -9.93791 -4434.77 ENERGY: 217 2825.1275 4193.6460 6242.1864 20.6329 -78745.8049 -1358.6155 0.0000 0.0000 0.0000 -66822.8276 0.0000 -66822.8276 -66822.8276 0.0000 -5380.0572 -4749.3629 329585.6008 -5380.0572 -4749.3629 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 424.621 DUDX -482696 -482696 895914 PRESSURE: 218 -4715.31 -273.585 -112.809 -273.585 -5052.44 -57.6846 -112.809 -57.6846 -4349.81 GPRESSURE: 218 -4659.9 -294.452 -103.264 -301.716 -4977.45 -68.8887 -116.359 -38.301 -4282.57 ENERGY: 218 2120.3525 4064.2936 6245.0742 21.9253 -78514.0393 -1357.3827 0.0000 0.0000 0.0000 -67419.7765 0.0000 -67419.7765 -67419.7765 0.0000 -4705.8539 -4639.9736 329585.6008 -4705.8539 -4639.9736 LINE MINIMIZER BRACKET: DX 0.000716317 0.00133168 DU -172.328 596.949 DUDX -482696 580.814 895914 PRESSURE: 219 -4684.95 -272.59 -114.75 -272.59 -5021.67 -55.4735 -114.75 -55.4735 -4315.52 GPRESSURE: 219 -4657.2 -293.978 -104.911 -300.414 -4973.81 -69.9371 -118.041 -39.4469 -4276.93 ENERGY: 219 2108.0073 4063.8235 6245.5355 22.3169 -78501.5918 -1356.1874 0.0000 0.0000 0.0000 -67418.0961 0.0000 -67418.0961 -67418.0961 0.0000 -4674.0502 -4635.9776 329585.6008 -4674.0502 -4635.9776 LINE MINIMIZER BRACKET: DX 7.16317e-05 0.00133168 DU -1.68044 596.949 DUDX -47536.9 580.814 895914 PRESSURE: 220 -4712.27 -273.487 -113 -273.487 -5049.35 -57.4677 -113 -57.4677 -4346.36 GPRESSURE: 220 -4659.64 -294.404 -103.427 -301.585 -4977.07 -68.995 -116.527 -38.4178 -4281.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2119.0011 4064.2159 6245.1194 21.9635 -78512.7970 -1357.2691 0.0000 0.0000 0.0000 -67419.7661 0.0000 -67419.7661 -67419.7661 0.0000 -4702.6566 -4639.5696 329585.6008 -4702.6566 -4639.5696 LINE MINIMIZER BRACKET: DX 7.16317e-06 0.00133168 DU -0.0104595 596.949 DUDX -4230.37 580.814 895914 PRESSURE: 221 -4714.87 -273.571 -112.836 -273.571 -5052 -57.6534 -112.836 -57.6534 -4349.32 GPRESSURE: 221 -4659.86 -294.446 -103.287 -301.698 -4977.39 -68.9035 -116.383 -38.3173 -4282.49 ENERGY: 221 2120.1586 4064.2822 6245.0806 21.9307 -78513.8621 -1357.3667 0.0000 0.0000 0.0000 -67419.7767 0.0000 -67419.7767 -67419.7767 0.0000 -4705.3982 -4639.9155 329585.6008 -4705.3982 -4639.9155 LINE MINIMIZER BRACKET: DX 6.14394e-06 1.01923e-06 DU -0.010656 0.000196548 DUDX -4230.37 -103.752 580.814 LINE MINIMIZER REDUCING GRADIENT FROM 254224 TO 254.224 PRESSURE: 222 -4744.67 -278.053 -108.079 -278.053 -5089.01 -52.5749 -108.079 -52.5749 -4384.54 GPRESSURE: 222 -4655.05 -294.577 -104.587 -300.666 -4978.56 -59.0299 -119.313 -30.4688 -4291.83 ENERGY: 222 2118.1988 4036.2527 6242.3451 20.0085 -78537.5130 -1367.9008 0.0000 0.0000 0.0000 -67488.6087 0.0000 -67488.6087 -67488.6087 0.0000 -4739.4079 -4641.8147 329585.6008 -4739.4079 -4641.8147 PRESSURE: 223 -4775.95 -282.348 -103.114 -282.348 -5128.32 -47.412 -103.114 -47.412 -4424.13 GPRESSURE: 223 -4649.66 -294.575 -105.415 -299.666 -4980.15 -49.5029 -121.724 -22.4632 -4302.49 ENERGY: 223 2131.2027 4013.8703 6240.3256 18.9294 -78561.1795 -1376.4901 0.0000 0.0000 0.0000 -67533.3416 0.0000 -67533.3416 -67533.3416 0.0000 -4776.1352 -4644.1040 329585.6008 -4776.1352 -4644.1040 PRESSURE: 224 -4843.58 -289.914 -94.0466 -289.914 -5214.26 -37.0989 -94.0466 -37.0989 -4518.2 GPRESSURE: 224 -4638.28 -293.785 -107.177 -297.055 -4984.83 -31.4589 -126.508 -6.57356 -4330.4 ENERGY: 224 2201.8018 3986.0891 6237.6659 18.8641 -78608.5438 -1388.9694 0.0000 0.0000 0.0000 -67553.0922 0.0000 -67553.0922 -67553.0922 0.0000 -4858.6790 -4651.1716 329585.6008 -4858.6790 -4651.1716 PRESSURE: 225 -5000.57 -299.176 -82.7834 -299.176 -5418 -14.343 -82.7834 -14.343 -4772.15 GPRESSURE: 225 -4615.14 -287.966 -115.633 -287.222 -5002.21 4.50571 -140.175 26.0506 -4420.77 ENERGY: 225 2517.3508 3998.5484 6234.2139 25.2829 -78703.3162 -1399.5577 0.0000 0.0000 0.0000 -67327.4779 0.0000 -67327.4779 -67327.4779 0.0000 -5063.5725 -4679.3723 329585.6008 -5063.5725 -4679.3723 LINE MINIMIZER BRACKET: DX 0.000637526 0.00127505 DU -19.7506 225.614 DUDX -103145 40075.5 311788 PRESSURE: 226 -4823.77 -287.961 -96.4086 -287.961 -5188.95 -40.0239 -96.4086 -40.0239 -4489.54 GPRESSURE: 226 -4641.5 -294.144 -106.577 -297.926 -4983.23 -36.4502 -125.077 -11.0428 -4321.48 ENERGY: 226 2175.9061 3991.6288 6238.3061 18.6291 -78595.1583 -1386.0138 0.0000 0.0000 0.0000 -67556.7019 0.0000 -67556.7019 -67556.7019 0.0000 -4834.0875 -4648.7375 329585.6008 -4834.0875 -4648.7375 LINE MINIMIZER BRACKET: DX 0.000457743 0.000179783 DU -23.3603 3.60975 DUDX -103145 415.38 40075.5 PRESSURE: 227 -4818.82 -287.444 -97.0514 -287.444 -5182.66 -40.751 -97.0514 -40.751 -4482.54 GPRESSURE: 227 -4642.32 -294.223 -106.454 -298.133 -4982.88 -37.7173 -124.741 -12.1668 -4319.37 ENERGY: 227 2170.0614 3993.3272 6238.4784 18.5994 -78591.7640 -1385.1944 0.0000 0.0000 0.0000 -67556.4920 0.0000 -67556.4920 -67556.4920 0.0000 -4828.0061 -4648.1889 329585.6008 -4828.0061 -4648.1889 LINE MINIMIZER BRACKET: DX 4.57743e-05 0.000179783 DU -0.209944 3.60975 DUDX -9766.06 415.38 40075.5 PRESSURE: 228 -4823.26 -287.91 -96.4726 -287.91 -5188.32 -40.0945 -96.4726 -40.0945 -4488.84 GPRESSURE: 228 -4641.57 -294.152 -106.565 -297.947 -4983.19 -36.5746 -125.043 -11.1531 -4321.27 ENERGY: 228 2175.3080 3991.7934 6238.3231 18.6256 -78594.8161 -1385.9331 0.0000 0.0000 0.0000 -67556.6991 0.0000 -67556.6991 -67556.6991 0.0000 -4833.4732 -4648.6784 329585.6008 -4833.4732 -4648.6784 LINE MINIMIZER BRACKET: DX 4.57743e-06 0.000179783 DU -0.00283073 3.60975 DUDX -601.122 415.38 40075.5 PRESSURE: 229 -4823.66 -287.951 -96.4215 -287.951 -5188.83 -40.0385 -96.4215 -40.0385 -4489.4 GPRESSURE: 229 -4641.51 -294.146 -106.575 -297.93 -4983.23 -36.4756 -125.07 -11.0653 -4321.44 ENERGY: 229 2175.7857 3991.6618 6238.3095 18.6284 -78595.0882 -1385.9976 0.0000 0.0000 0.0000 -67556.7004 0.0000 -67556.7004 -67556.7004 0.0000 -4833.9625 -4648.7240 329585.6008 -4833.9625 -4648.7240 LINE MINIMIZER BRACKET: DX 9.19611e-07 0.000179783 DU -0.00149351 3.60975 DUDX 211.189 415.38 40075.5 PRESSURE: 230 -4823.77 -287.961 -96.4086 -287.961 -5188.95 -40.0239 -96.4086 -40.0239 -4489.54 GPRESSURE: 230 -4641.5 -294.144 -106.577 -297.926 -4983.23 -36.4502 -125.077 -11.0428 -4321.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2175.9061 3991.6288 6238.3061 18.6291 -78595.1583 -1386.0138 0.0000 0.0000 0.0000 -67556.7019 0.0000 -67556.7019 -67556.7019 0.0000 -4834.0875 -4648.7375 329585.6008 -4834.0875 -4648.7375 LINE MINIMIZER REDUCING GRADIENT FROM 320339 TO 320.339 PRESSURE: 231 -4752.31 -278.848 -114.415 -278.848 -5110.37 -38.7405 -114.415 -38.7405 -4398.04 GPRESSURE: 231 -4633 -276.606 -118.349 -278.024 -4981.28 -38.4046 -134.773 -16.356 -4313 ENERGY: 231 2131.4968 3933.7100 6233.1921 18.9779 -78590.1447 -1396.7726 0.0000 0.0000 0.0000 -67669.5405 0.0000 -67669.5405 -67669.5405 0.0000 -4753.5715 -4642.4265 329585.6008 -4753.5715 -4642.4265 PRESSURE: 232 -4688.58 -270.69 -134.559 -270.69 -5044.71 -39.1672 -134.559 -39.1672 -4316.5 GPRESSURE: 232 -4623.95 -260.622 -131.631 -259.547 -4983.01 -41.9158 -146.121 -22.8259 -4305.14 ENERGY: 232 2113.8204 3899.1210 6229.2050 19.8741 -78585.0038 -1403.5901 0.0000 0.0000 0.0000 -67726.5733 0.0000 -67726.5733 -67726.5733 0.0000 -4683.2655 -4637.3671 329585.6008 -4683.2655 -4637.3671 PRESSURE: 233 -4584.34 -258.224 -181.053 -258.224 -4952.95 -44.0472 -181.053 -44.0472 -4183.37 GPRESSURE: 233 -4604.1 -234.326 -163.114 -227.779 -4998.34 -52.0092 -174.332 -37.1281 -4290.78 ENERGY: 233 2156.5777 3900.9350 6224.0747 24.4664 -78575.0778 -1404.8619 0.0000 0.0000 0.0000 -67673.8859 0.0000 -67673.8859 -67673.8859 0.0000 -4573.5507 -4631.0733 329585.6008 -4573.5507 -4631.0733 LINE MINIMIZER BRACKET: DX 0.0004387 0.000877399 DU -57.0329 52.6874 DUDX -193503 -66907.7 187782 PRESSURE: 234 -4658.17 -266.797 -146.034 -266.797 -5015.54 -39.9404 -146.034 -39.9404 -4277.69 GPRESSURE: 234 -4619.01 -252.839 -139.296 -250.4 -4985.65 -44.2031 -152.827 -26.487 -4301.37 ENERGY: 234 2115.0734 3890.3784 6227.5224 20.6367 -78582.3941 -1405.5754 0.0000 0.0000 0.0000 -67734.3585 0.0000 -67734.3585 -67734.3585 0.0000 -4650.4679 -4635.3434 329585.6008 -4650.4679 -4635.3434 LINE MINIMIZER BRACKET: DX 0.000231199 0.0006462 DU -7.7852 60.4726 DUDX -66907.7 -197.617 187782 LINE MINIMIZER REDUCING GRADIENT FROM 235008 TO 235.008 PRESSURE: 235 -4609.54 -285.076 -131.296 -285.076 -4934.59 -47.773 -131.296 -47.773 -4240.44 GPRESSURE: 235 -4629.84 -276.565 -118.537 -271.29 -4969.82 -52.9701 -134.075 -37.1022 -4298.46 ENERGY: 235 2079.0691 3855.4483 6222.9097 19.5886 -78589.5134 -1410.1638 0.0000 0.0000 0.0000 -67822.6614 0.0000 -67822.6614 -67822.6614 0.0000 -4594.8576 -4632.7096 329585.6008 -4594.8576 -4632.7096 PRESSURE: 236 -4570.08 -304.546 -117.548 -304.546 -4865.53 -53.3889 -117.548 -53.3889 -4210.87 GPRESSURE: 236 -4641.81 -302.532 -99.2141 -294.441 -4957.48 -59.7435 -117.096 -44.9995 -4294.28 ENERGY: 236 2069.2084 3836.0548 6219.2505 20.5888 -78596.6828 -1411.7880 0.0000 0.0000 0.0000 -67863.3682 0.0000 -67863.3682 -67863.3682 0.0000 -4548.8265 -4631.1896 329585.6008 -4548.8265 -4631.1896 PRESSURE: 237 -4518.34 -345.608 -94.7278 -345.608 -4761.43 -58.3266 -94.7278 -58.3266 -4171.48 GPRESSURE: 237 -4667.79 -361.683 -66.9515 -347.322 -4940.06 -67.4076 -93.5677 -47.7599 -4276.21 ENERGY: 237 2127.5516 3843.7952 6212.7822 27.5899 -78611.2741 -1403.9908 0.0000 0.0000 0.0000 -67803.5460 0.0000 -67803.5460 -67803.5460 0.0000 -4483.7526 -4628.0185 329585.6008 -4483.7526 -4628.0185 LINE MINIMIZER BRACKET: DX 0.000477161 0.000954321 DU -40.7068 59.8222 DUDX -135161 -36031.6 163018 PRESSURE: 238 -4557.91 -311.891 -112.894 -311.891 -4843.3 -54.837 -112.894 -54.837 -4201.81 GPRESSURE: 238 -4646.34 -312.594 -92.676 -303.448 -4953.8 -61.6616 -111.588 -46.9661 -4292.14 ENERGY: 238 2072.0997 3832.8491 6218.0033 21.4129 -78599.3094 -1411.5643 0.0000 0.0000 0.0000 -67866.5087 0.0000 -67866.5087 -67866.5087 0.0000 -4534.3400 -4630.7632 329585.6008 -4534.3400 -4630.7632 LINE MINIMIZER BRACKET: DX 0.000174163 0.000780159 DU -3.14053 62.9628 DUDX -36031.6 -311.521 163018 PRESSURE: 239 -4552.83 -315.22 -110.869 -315.22 -4833.8 -55.3996 -110.869 -55.3996 -4198.09 GPRESSURE: 239 -4648.38 -317.213 -89.8299 -307.585 -4952.24 -62.4437 -109.257 -47.6765 -4291.1 ENERGY: 239 2074.5187 3832.0840 6217.4422 21.8548 -78600.4871 -1411.3098 0.0000 0.0000 0.0000 -67865.8971 0.0000 -67865.8971 -67865.8971 0.0000 -4528.2403 -4630.5738 329585.6008 -4528.2403 -4630.5738 LINE MINIMIZER BRACKET: DX 0.000174163 7.80159e-05 DU -3.14053 0.611634 DUDX -36031.6 -311.521 15689.6 PRESSURE: 240 -4557.38 -312.236 -112.686 -312.236 -4842.32 -54.8956 -112.686 -54.8956 -4201.42 GPRESSURE: 240 -4646.53 -313.066 -92.3847 -303.872 -4953.63 -61.7425 -111.347 -47.0428 -4292.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2072.3103 3832.7539 6217.9472 21.4551 -78599.4183 -1411.5433 0.0000 0.0000 0.0000 -67866.4950 0.0000 -67866.4950 -67866.4950 0.0000 -4533.7089 -4630.7340 329585.6008 -4533.7089 -4630.7340 LINE MINIMIZER BRACKET: DX 0.000174163 7.80159e-06 DU -3.14053 0.0137699 DUDX -36031.6 -311.521 1287.76 PRESSURE: 241 -4557.86 -311.925 -112.872 -311.925 -4843.2 -54.8423 -112.872 -54.8423 -4201.77 GPRESSURE: 241 -4646.37 -312.642 -92.6452 -303.49 -4953.79 -61.669 -111.563 -46.9732 -4292.13 ENERGY: 241 2072.1205 3832.8394 6217.9977 21.4171 -78599.3229 -1411.5623 0.0000 0.0000 0.0000 -67866.5106 0.0000 -67866.5106 -67866.5106 0.0000 -4534.2799 -4630.7636 329585.6008 -4534.2799 -4630.7636 LINE MINIMIZER BRACKET: DX 7.80159e-07 7.02143e-06 DU -0.0018676 0.0156375 DUDX -311.521 -151.595 1287.76 LINE MINIMIZER REDUCING GRADIENT FROM 192127 TO 192.127 PRESSURE: 242 -4639.61 -306.103 -116.78 -306.103 -4936.92 -50.02 -116.78 -50.02 -4298.94 GPRESSURE: 242 -4665.09 -310.199 -101.772 -295.9 -4984.79 -48.6811 -119.245 -39.8208 -4324.37 ENERGY: 242 2072.2680 3820.6922 6213.9678 21.8462 -78655.9534 -1411.3847 0.0000 0.0000 0.0000 -67938.5639 0.0000 -67938.5639 -67938.5639 0.0000 -4625.1541 -4658.0836 329585.6008 -4625.1541 -4658.0836 PRESSURE: 243 -4728.45 -298.883 -121.135 -298.883 -5037.04 -44.754 -121.135 -44.754 -4402.63 GPRESSURE: 243 -4685.13 -307.217 -111.233 -287.698 -5016.18 -35.3585 -127.678 -31.6175 -4356.99 ENERGY: 243 2089.5491 3817.4644 6210.2331 22.8121 -78712.7694 -1409.2314 0.0000 0.0000 0.0000 -67981.9421 0.0000 -67981.9421 -67981.9421 0.0000 -4722.7066 -4686.1007 329585.6008 -4722.7066 -4686.1007 PRESSURE: 244 -4927.6 -280.518 -131.153 -280.518 -5256.66 -33.0115 -131.153 -33.0115 -4628.88 GPRESSURE: 244 -4729.03 -300.158 -131.157 -270.04 -5080.15 -7.73197 -147.495 -11.2873 -4422.11 ENERGY: 244 2176.5457 3838.0003 6203.6687 26.6877 -78827.0519 -1398.6357 0.0000 0.0000 0.0000 -67980.7852 0.0000 -67980.7852 -67980.7852 0.0000 -4937.7134 -4743.7595 329585.6008 -4937.7134 -4743.7595 LINE MINIMIZER BRACKET: DX 0.000448858 0.000897716 DU -43.3782 1.15691 DUDX -128803 -64444.8 67761.8 PRESSURE: 245 -4822.46 -290.555 -125.81 -290.555 -5141.51 -39.2689 -125.81 -39.2689 -4510.44 GPRESSURE: 245 -4706 -303.939 -120.812 -279.243 -5047.4 -22.0593 -136.808 -22.464 -4389.02 ENERGY: 245 2123.3717 3823.0184 6206.8629 24.3544 -78768.6729 -1405.1215 0.0000 0.0000 0.0000 -67996.1871 0.0000 -67996.1871 -67996.1871 0.0000 -4824.8012 -4714.1411 329585.6008 -4824.8012 -4714.1411 LINE MINIMIZER BRACKET: DX 0.000440058 0.000457658 DU -14.245 15.4019 DUDX -64444.8 -257.805 67761.8 PRESSURE: 246 -4832.64 -289.608 -126.326 -289.608 -5152.71 -38.6322 -126.326 -38.6322 -4522.03 GPRESSURE: 246 -4708.26 -303.568 -121.832 -278.334 -5050.65 -20.6136 -137.823 -21.3902 -4392.39 ENERGY: 246 2127.8587 3824.0936 6206.5291 24.5522 -78774.5081 -1404.5765 0.0000 0.0000 0.0000 -67996.0510 0.0000 -67996.0510 -67996.0510 0.0000 -4835.7947 -4717.0957 329585.6008 -4835.7947 -4717.0957 LINE MINIMIZER BRACKET: DX 0.000440058 4.57658e-05 DU -14.245 0.13608 DUDX -64444.8 -257.805 6483.62 PRESSURE: 247 -4823.47 -290.459 -125.859 -290.459 -5142.64 -39.2033 -125.859 -39.2033 -4511.6 GPRESSURE: 247 -4706.23 -303.9 -120.911 -279.15 -5047.73 -21.9123 -136.907 -22.3546 -4389.37 ENERGY: 247 2123.8121 3823.1217 6206.8294 24.3738 -78769.2612 -1405.0680 0.0000 0.0000 0.0000 -67996.1922 0.0000 -67996.1922 -67996.1922 0.0000 -4825.9031 -4714.4423 329585.6008 -4825.9031 -4714.4423 LINE MINIMIZER BRACKET: DX 4.57658e-06 4.11892e-05 DU -0.00514138 0.141222 DUDX -257.805 415.708 6483.62 PRESSURE: 248 -4823.34 -290.474 -125.851 -290.474 -5142.48 -39.2125 -125.851 -39.2125 -4511.44 GPRESSURE: 248 -4706.2 -303.907 -120.897 -279.165 -5047.69 -21.9324 -136.892 -22.3696 -4389.32 ENERGY: 248 2123.7525 3823.1077 6206.8339 24.3712 -78769.1804 -1405.0753 0.0000 0.0000 0.0000 -67996.1904 0.0000 -67996.1904 -67996.1904 0.0000 -4825.7527 -4714.4001 329585.6008 -4825.7527 -4714.4001 LINE MINIMIZER BRACKET: DX 6.18055e-07 4.11892e-05 DU -0.00182485 0.141222 DUDX 324.74 415.708 6483.62 PRESSURE: 249 -4823.47 -290.459 -125.859 -290.459 -5142.64 -39.2033 -125.859 -39.2033 -4511.6 GPRESSURE: 249 -4706.23 -303.9 -120.911 -279.15 -5047.73 -21.9123 -136.907 -22.3546 -4389.37 ENERGY: 249 2123.8121 3823.1217 6206.8294 24.3738 -78769.2612 -1405.0680 0.0000 0.0000 0.0000 -67996.1922 0.0000 -67996.1922 -67996.1922 0.0000 -4825.9031 -4714.4423 329585.6008 -4825.9031 -4714.4423 LINE MINIMIZER REDUCING GRADIENT FROM 243980 TO 243.98 PRESSURE: 250 -4874.4 -306.157 -121.023 -306.157 -5169.89 -50.7377 -121.023 -50.7377 -4553.03 GPRESSURE: 250 -4722.03 -317.149 -117.788 -289.005 -5038.93 -28.3958 -128.444 -33.2386 -4412.4 TIMING: 250 CPU: 3.00207, 0.0101861/step Wall: 3.00206, 0.0101861/step, 0.0106105 hours remaining, 3549.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 2120.4708 3815.9057 6202.2029 23.0311 -78823.9430 -1405.0894 0.0000 0.0000 0.0000 -68067.4220 0.0000 -68067.4220 -68067.4220 0.0000 -4865.7710 -4724.4512 329585.6008 -4865.7710 -4724.4512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 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 0.004 seconds, 3549.938 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, 3549.938 MB of memory in use PRESSURE: 251 -4931.91 -320.818 -116.774 -320.818 -5206.9 -61.8453 -116.774 -61.8453 -4602.23 GPRESSURE: 251 -4738.16 -329.55 -115.379 -297.712 -5033.38 -34.3736 -120.72 -43.1842 -4436.29 ENERGY: 251 2138.8761 3817.5181 6197.8268 22.1659 -78878.8412 -1403.0151 0.0000 0.0000 0.0000 -68105.4693 0.0000 -68105.4693 -68105.4693 0.0000 -4913.6784 -4735.9434 329585.6008 -4913.6784 -4735.9434 PRESSURE: 252 -5066.72 -346.513 -109.754 -346.513 -5309.76 -82.8825 -109.754 -82.8825 -4724.05 GPRESSURE: 252 -4771.3 -351.31 -112.334 -311.268 -5031.7 -44.911 -107.211 -60.5337 -4486.77 ENERGY: 252 2241.7086 3846.6821 6189.8889 21.5454 -78989.1728 -1392.5425 0.0000 0.0000 0.0000 -68081.8902 0.0000 -68081.8902 -68081.8902 0.0000 -5033.5110 -4763.2607 329585.6008 -5033.5110 -4763.2607 LINE MINIMIZER BRACKET: DX 0.000360077 0.000720155 DU -38.0474 23.5791 DUDX -151733 -59526.2 125040 PRESSURE: 253 -4972.52 -329.681 -114.363 -329.681 -5235.91 -68.7624 -114.363 -68.7624 -4638.04 GPRESSURE: 253 -4748.73 -337.061 -114.211 -302.686 -5031.49 -37.9403 -116.15 -49.0969 -4452.12 ENERGY: 253 2162.3836 3823.1819 6195.1431 21.8209 -78914.3428 -1400.5645 0.0000 0.0000 0.0000 -68112.3778 0.0000 -68112.3778 -68112.3778 0.0000 -4948.8233 -4744.1125 329585.6008 -4948.8233 -4744.1125 LINE MINIMIZER BRACKET: DX 0.000232302 0.000487853 DU -6.90842 30.4875 DUDX -59526.2 -23.2255 125040 LINE MINIMIZER REDUCING GRADIENT FROM 240207 TO 240.207 PRESSURE: 254 -4921.2 -323.601 -113.89 -323.601 -5185.64 -61.9455 -113.89 -61.9455 -4607.85 GPRESSURE: 254 -4757.77 -332.138 -109.163 -295.425 -5039.45 -35.6246 -110.313 -47.2778 -4474.02 ENERGY: 254 2131.6512 3811.0170 6190.3273 21.6956 -78937.2659 -1402.4565 0.0000 0.0000 0.0000 -68185.0314 0.0000 -68185.0314 -68185.0314 0.0000 -4904.8965 -4757.0825 329585.6008 -4904.8965 -4757.0825 PRESSURE: 255 -4877.08 -316.555 -113.824 -316.555 -5142.73 -55.4865 -113.824 -55.4865 -4583.78 GPRESSURE: 255 -4767 -326.892 -104.652 -287.86 -5048.1 -33.0619 -105.412 -44.4801 -4494.47 ENERGY: 255 2114.8497 3806.2183 6185.8479 21.9167 -78960.3950 -1401.9492 0.0000 0.0000 0.0000 -68233.5116 0.0000 -68233.5116 -68233.5116 0.0000 -4867.8625 -4769.8564 329585.6008 -4867.8625 -4769.8564 PRESSURE: 256 -4810.57 -299.049 -114.807 -299.049 -5079.07 -43.5913 -114.807 -43.5913 -4554.52 GPRESSURE: 256 -4786.39 -314.499 -96.9158 -271.01 -5067.9 -27.4444 -97.575 -36.9253 -4532.04 ENERGY: 256 2123.3040 3818.6787 6177.8869 23.3188 -79007.0901 -1394.2481 0.0000 0.0000 0.0000 -68258.1497 0.0000 -68258.1497 -68258.1497 0.0000 -4814.7222 -4795.4426 329585.6008 -4814.7222 -4795.4426 PRESSURE: 257 -4765.85 -249.378 -120.267 -249.378 -5040.76 -25.0196 -120.267 -25.0196 -4575.22 GPRESSURE: 257 -4830.17 -279.831 -85.2645 -228.274 -5119.38 -16.8417 -86.6105 -18.8186 -4598.63 ENERGY: 257 2311.1681 3931.3845 6165.8725 29.5747 -79102.7756 -1353.1980 0.0000 0.0000 0.0000 -68017.9739 0.0000 -68017.9739 -68017.9739 0.0000 -4793.9466 -4849.3951 329585.6008 -4793.9466 -4849.3951 LINE MINIMIZER BRACKET: DX 0.000706274 0.00141255 DU -24.6381 240.176 DUDX -103125 33074.9 307913 PRESSURE: 258 -4824.06 -303.758 -114.448 -303.758 -5091.88 -46.3456 -114.448 -46.3456 -4559.23 GPRESSURE: 258 -4781.52 -317.793 -98.664 -275.366 -5062.8 -28.8372 -99.293 -38.937 -4523.18 ENERGY: 258 2116.0598 3812.9428 6179.7025 22.8651 -78995.6703 -1396.9179 0.0000 0.0000 0.0000 -68261.0180 0.0000 -68261.0180 -68261.0180 0.0000 -4825.0573 -4789.1674 329585.6008 -4825.0573 -4789.1674 LINE MINIMIZER BRACKET: DX 0.000534408 0.000171867 DU -27.5064 2.86832 DUDX -103125 -66.7763 33074.9 LINE MINIMIZER REDUCING GRADIENT FROM 217503 TO 217.503 PRESSURE: 259 -4757.18 -305.802 -124.153 -305.802 -5014.34 -45.7588 -124.153 -45.7588 -4508.18 GPRESSURE: 259 -4786.98 -322.272 -114.786 -280.495 -5053.06 -32.1544 -108.752 -42.9436 -4505.73 ENERGY: 259 2084.1652 3806.0355 6171.0481 21.6274 -79060.5827 -1394.1352 0.0000 0.0000 0.0000 -68371.8416 0.0000 -68371.8416 -68371.8416 0.0000 -4759.8998 -4781.9237 329585.6008 -4759.8998 -4781.9237 PRESSURE: 260 -4716.09 -305.471 -137.566 -305.471 -4961.35 -45.1979 -137.566 -45.1979 -4483.94 GPRESSURE: 260 -4795.48 -324.402 -134.448 -283.53 -5045.61 -34.4772 -121.855 -45.3851 -4490.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2105.6959 3818.7141 6163.6626 21.5918 -79126.3420 -1384.7858 0.0000 0.0000 0.0000 -68401.4633 0.0000 -68401.4633 -68401.4633 0.0000 -4720.4599 -4777.3343 329585.6008 -4720.4599 -4777.3343 PRESSURE: 261 -4711.32 -297.243 -174.853 -297.243 -4928.51 -44.4011 -174.853 -44.4011 -4515.9 GPRESSURE: 261 -4821.46 -320.848 -184.401 -282.961 -5037.52 -36.536 -158.9 -45.8125 -4468.77 ENERGY: 261 2309.3224 3903.1943 6152.6276 25.6857 -79260.3580 -1346.2390 0.0000 0.0000 0.0000 -68215.7669 0.0000 -68215.7669 -68215.7669 0.0000 -4718.5770 -4775.9180 329585.6008 -4718.5770 -4775.9180 LINE MINIMIZER BRACKET: DX 0.00069655 0.0013931 DU -29.6217 185.696 DUDX -100921 15788.4 251387 PRESSURE: 262 -4720.22 -305.661 -135.581 -305.661 -4967.14 -45.2771 -135.581 -45.2771 -4485.67 GPRESSURE: 262 -4794.23 -324.261 -131.623 -283.248 -5046.53 -34.2249 -119.911 -45.148 -4492.78 ENERGY: 262 2099.6548 3815.8480 6164.5884 21.5221 -79117.4314 -1386.4342 0.0000 0.0000 0.0000 -68402.2523 0.0000 -68402.2523 -68402.2523 0.0000 -4724.3408 -4777.8453 329585.6008 -4724.3408 -4777.8453 LINE MINIMIZER BRACKET: DX 0.000602256 9.42937e-05 DU -30.4106 0.788958 DUDX -100921 -34.0255 15788.4 LINE MINIMIZER REDUCING GRADIENT FROM 283392 TO 283.392 PRESSURE: 263 -4809.24 -288.989 -129.577 -288.989 -5029.32 -50.6415 -129.577 -50.6415 -4492.93 GPRESSURE: 263 -4824.51 -308.275 -145.319 -266.475 -5047.69 -43.7942 -117.936 -50.4105 -4449.48 ENERGY: 263 2099.9312 3815.6349 6155.6309 22.6231 -79240.1009 -1376.2670 0.0000 0.0000 0.0000 -68522.5478 0.0000 -68522.5478 -68522.5478 0.0000 -4777.1644 -4773.8942 329585.6008 -4777.1644 -4773.8942 PRESSURE: 264 -4924.85 -270.15 -126.225 -270.15 -5124.57 -54.7076 -126.225 -54.7076 -4532.51 GPRESSURE: 264 -4853.31 -291.232 -159.833 -248.453 -5053.91 -52.5168 -117.077 -54.4538 -4410.96 ENERGY: 264 2154.5761 3838.6172 6148.0471 24.9865 -79363.7509 -1358.5133 0.0000 0.0000 0.0000 -68556.0373 0.0000 -68556.0373 -68556.0373 0.0000 -4860.6473 -4772.7274 329585.6008 -4860.6473 -4772.7274 PRESSURE: 265 -5236.11 -225.447 -126.118 -225.447 -5412.98 -59.5578 -126.118 -59.5578 -4710.63 GPRESSURE: 265 -4907.61 -253.5 -190.725 -208.844 -5080.08 -67.9747 -117.971 -59.2794 -4349.86 ENERGY: 265 2421.3938 3956.5690 6137.2763 33.8710 -79614.3833 -1300.5190 0.0000 0.0000 0.0000 -68365.7922 0.0000 -68365.7922 -68365.7922 0.0000 -5119.9073 -4779.1810 329585.6008 -5119.9073 -4779.1810 LINE MINIMIZER BRACKET: DX 0.000578979 0.00115796 DU -33.4895 190.245 DUDX -132663 16477.1 312072 PRESSURE: 266 -4910.8 -272.336 -126.471 -272.336 -5112.4 -54.2875 -126.471 -54.2875 -4526.45 GPRESSURE: 266 -4850.25 -293.162 -158.18 -250.498 -5052.99 -51.5575 -117.119 -54.0352 -4414.91 ENERGY: 266 2145.8844 3834.9077 6148.8173 24.6604 -79349.9975 -1360.8505 0.0000 0.0000 0.0000 -68556.5782 0.0000 -68556.5782 -68556.5782 0.0000 -4849.8832 -4772.7171 329585.6008 -4849.8832 -4772.7171 LINE MINIMIZER BRACKET: DX 0.000514798 6.41817e-05 DU -34.0304 0.54088 DUDX -132663 6.94227 16477.1 LINE MINIMIZER REDUCING GRADIENT FROM 257780 TO 257.78 PRESSURE: 267 -4956.23 -273.848 -113.698 -273.848 -5142.57 -52.2019 -113.698 -52.2019 -4583.27 GPRESSURE: 267 -4847.36 -297.689 -145.642 -254.157 -5038.14 -54.2567 -101.596 -46.7545 -4439.27 ENERGY: 267 2134.3618 3825.8232 6141.3748 24.2517 -79462.8619 -1334.4898 0.0000 0.0000 0.0000 -68671.5402 0.0000 -68671.5402 -68671.5402 0.0000 -4894.0246 -4774.9223 329585.6008 -4894.0246 -4774.9223 PRESSURE: 268 -5030.1 -272.304 -102.269 -272.304 -5197.59 -50.9917 -102.269 -50.9917 -4671.97 GPRESSURE: 268 -4847.24 -300.75 -133.448 -255.913 -5022.34 -57.7052 -86.199 -40.2482 -4469.93 ENERGY: 268 2170.0586 3838.9990 6135.0872 24.7887 -79576.9116 -1301.6451 0.0000 0.0000 0.0000 -68709.6231 0.0000 -68709.6231 -68709.6231 0.0000 -4966.5525 -4779.8389 329585.6008 -4966.5525 -4779.8389 PRESSURE: 269 -5259.5 -260.851 -82.4758 -260.851 -5382.64 -51.2398 -82.4758 -51.2398 -4943.44 GPRESSURE: 269 -4851.73 -303.134 -109.672 -254.231 -4988.44 -67.4835 -54.9929 -30.3476 -4548.35 ENERGY: 269 2378.4996 3934.2619 6125.8893 29.4597 -79808.2947 -1215.4199 0.0000 0.0000 0.0000 -68555.6042 0.0000 -68555.6042 -68555.6042 0.0000 -5195.1958 -4796.1758 329585.6008 -5195.1958 -4796.1758 LINE MINIMIZER BRACKET: DX 0.000595393 0.00119079 DU -38.0829 154.019 DUDX -128251 540.508 258480 PRESSURE: 270 -5021.46 -272.574 -103.377 -272.574 -5190.93 -51.0473 -103.377 -51.0473 -4661.67 GPRESSURE: 270 -4847.16 -300.487 -134.671 -255.8 -5023.92 -57.2938 -87.7575 -40.8333 -4466.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2164.3993 3836.6624 6135.6658 24.6889 -79565.4449 -1305.2266 0.0000 0.0000 0.0000 -68709.2552 0.0000 -68709.2552 -68709.2552 0.0000 -4958.0199 -4779.2218 329585.6008 -4958.0199 -4779.2218 LINE MINIMIZER BRACKET: DX 5.95393e-05 0.00119079 DU -0.367922 154.019 DUDX -12322 540.508 258480 PRESSURE: 271 -5029.22 -272.329 -102.38 -272.329 -5196.92 -51.0025 -102.38 -51.0025 -4670.91 GPRESSURE: 271 -4847.24 -300.72 -133.571 -255.898 -5022.51 -57.6699 -86.3561 -40.312 -4469.58 ENERGY: 271 2169.4719 3838.7551 6135.1446 24.7783 -79575.7631 -1302.0062 0.0000 0.0000 0.0000 -68709.6195 0.0000 -68709.6195 -68709.6195 0.0000 -4965.6851 -4779.7744 329585.6008 -4965.6851 -4779.7744 LINE MINIMIZER BRACKET: DX 5.95393e-06 0.00119079 DU -0.00363022 154.019 DUDX -745.848 540.508 258480 PRESSURE: 272 -5029.89 -272.311 -102.297 -272.311 -5197.43 -50.9935 -102.297 -50.9935 -4671.72 GPRESSURE: 272 -4847.24 -300.744 -133.479 -255.91 -5022.38 -57.6962 -86.238 -40.2625 -4469.85 ENERGY: 272 2169.9203 3838.9415 6135.1007 24.7863 -79576.6389 -1301.7300 0.0000 0.0000 0.0000 -68709.6202 0.0000 -68709.6202 -68709.6202 0.0000 -4966.3453 -4779.8205 329585.6008 -4966.3453 -4779.8205 LINE MINIMIZER BRACKET: DX 1.39892e-06 0.00119079 DU -0.00292996 154.019 DUDX 238.26 540.508 258480 PRESSURE: 273 -5030.1 -272.304 -102.269 -272.304 -5197.59 -50.9917 -102.269 -50.9917 -4671.97 GPRESSURE: 273 -4847.24 -300.75 -133.448 -255.913 -5022.34 -57.7052 -86.199 -40.2482 -4469.93 ENERGY: 273 2170.0586 3838.9990 6135.0872 24.7887 -79576.9116 -1301.6451 0.0000 0.0000 0.0000 -68709.6231 0.0000 -68709.6231 -68709.6231 0.0000 -4966.5525 -4779.8389 329585.6008 -4966.5525 -4779.8389 LINE MINIMIZER REDUCING GRADIENT FROM 265255 TO 265.255 PRESSURE: 274 -4973.58 -264.802 -90.722 -264.802 -5144.35 -35.4956 -90.722 -35.4956 -4537.59 GPRESSURE: 274 -4867.22 -292.951 -118.468 -252.423 -5046.35 -38.423 -73.6471 -20.8425 -4410.72 ENERGY: 274 2139.6643 3804.2368 6127.5225 23.0799 -79644.3969 -1270.7164 0.0000 0.0000 0.0000 -68820.6097 0.0000 -68820.6097 -68820.6097 0.0000 -4885.1763 -4774.7630 329585.6008 -4885.1763 -4774.7630 PRESSURE: 275 -4942.8 -255.67 -81.9392 -255.67 -5120.62 -19.5422 -81.9392 -19.5422 -4433.93 GPRESSURE: 275 -4888.42 -283.475 -105.679 -247.462 -5074.3 -17.4453 -63.8148 0.528938 -4357.54 ENERGY: 275 2157.7295 3788.8065 6120.8963 22.7711 -79713.0759 -1234.0363 0.0000 0.0000 0.0000 -68856.9088 0.0000 -68856.9088 -68856.9088 0.0000 -4832.4516 -4773.4197 329585.6008 -4832.4516 -4773.4197 PRESSURE: 276 -4958.21 -232.196 -72.3455 -232.196 -5160.06 13.7255 -72.3455 13.7255 -4318.76 GPRESSURE: 276 -4934.78 -259.726 -85.9792 -233.236 -5140.95 29.4981 -51.8845 49.0275 -4268.78 ENERGY: 276 2338.2559 3816.8059 6110.3294 25.7490 -79853.7538 -1143.0461 0.0000 0.0000 0.0000 -68705.6596 0.0000 -68705.6596 -68705.6596 0.0000 -4812.3437 -4781.5069 329585.6008 -4812.3437 -4781.5069 LINE MINIMIZER BRACKET: DX 0.000559849 0.0011197 DU -36.2991 151.249 DUDX -131496 1880.87 268571 PRESSURE: 277 -4944.75 -256.687 -82.6817 -256.687 -5121.72 -21.1762 -82.6817 -21.1762 -4442.93 GPRESSURE: 277 -4886.27 -284.524 -106.85 -248.049 -5071.38 -19.6386 -64.6653 -1.71538 -4362.6 ENERGY: 277 2153.7494 3789.4732 6121.5180 22.7439 -79706.1803 -1237.9644 0.0000 0.0000 0.0000 -68856.6602 0.0000 -68856.6602 -68856.6602 0.0000 -4836.4661 -4773.4155 329585.6008 -4836.4661 -4773.4155 LINE MINIMIZER BRACKET: DX 5.59849e-05 0.0011197 DU -0.248563 151.249 DUDX -11446.6 1880.87 268571 PRESSURE: 278 -4943.06 -255.827 -82.0528 -255.827 -5120.76 -19.793 -82.0528 -19.793 -4435.21 GPRESSURE: 278 -4888.08 -283.637 -105.857 -247.556 -5073.86 -17.7799 -63.9443 0.185557 -4358.25 ENERGY: 278 2157.1068 3788.8933 6120.9883 22.7662 -79712.0336 -1234.6244 0.0000 0.0000 0.0000 -68856.9035 0.0000 -68856.9035 -68856.9035 0.0000 -4833.0125 -4773.3980 329585.6008 -4833.0125 -4773.3980 LINE MINIMIZER BRACKET: DX 8.32981e-06 0.0011197 DU -0.00535267 151.249 DUDX -101.888 1880.87 268571 LINE MINIMIZER REDUCING GRADIENT FROM 256320 TO 256.32 PRESSURE: 279 -4890.64 -253.676 -94.3721 -253.676 -5039.95 -7.85838 -94.3721 -7.85838 -4396.08 GPRESSURE: 279 -4898.85 -282.353 -109.947 -250.872 -5052.29 -7.3688 -76.0817 8.21898 -4379.76 ENERGY: 279 2122.4775 3758.8057 6112.9368 21.9296 -79788.0887 -1195.8280 0.0000 0.0000 0.0000 -68967.7670 0.0000 -68967.7670 -68967.7670 0.0000 -4775.5543 -4776.9679 329585.6008 -4775.5543 -4776.9679 PRESSURE: 280 -4862.34 -250.75 -106.876 -250.75 -4985.79 5.41963 -106.876 5.41963 -4383.49 GPRESSURE: 280 -4910.53 -279.72 -113.877 -253.066 -5034.24 4.88541 -88.3627 18.4251 -4405.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2125.4688 3746.5781 6105.7293 21.6637 -79865.3280 -1152.0447 0.0000 0.0000 0.0000 -69017.9328 0.0000 -69017.9328 -69017.9328 0.0000 -4743.8729 -4783.4692 329585.6008 -4743.8729 -4783.4692 PRESSURE: 281 -4878.21 -242.602 -132.2 -242.602 -4956.64 36.3942 -132.2 36.3942 -4436.84 GPRESSURE: 281 -4936.06 -270.432 -120.897 -254.048 -5007.9 35.6169 -113.135 45.8464 -4469.63 ENERGY: 281 2244.1197 3775.4569 6093.9958 23.1266 -80023.3390 -1048.7661 0.0000 0.0000 0.0000 -68935.4061 0.0000 -68935.4061 -68935.4061 0.0000 -4757.2301 -4804.5285 329585.6008 -4757.2301 -4804.5285 LINE MINIMIZER BRACKET: DX 0.000550507 0.00110101 DU -50.1658 82.5266 DUDX -146147 -35844.4 186383 PRESSURE: 282 -4858.34 -249.64 -110.877 -249.64 -4973.82 10.0595 -110.877 10.0595 -4385.02 GPRESSURE: 282 -4914.46 -278.589 -115.027 -253.536 -5029.01 9.32016 -92.2871 22.2502 -4414.88 ENERGY: 282 2134.4736 3746.4387 6103.5849 21.7112 -79890.5146 -1136.7876 0.0000 0.0000 0.0000 -69021.0938 0.0000 -69021.0938 -69021.0938 0.0000 -4739.0591 -4786.1176 329585.6008 -4739.0591 -4786.1176 LINE MINIMIZER BRACKET: DX 0.000178093 0.000922922 DU -3.16104 85.6877 DUDX -35844.4 -81.0348 186383 LINE MINIMIZER REDUCING GRADIENT FROM 280789 TO 280.789 PRESSURE: 283 -4933.41 -238.879 -100.192 -238.879 -5074.81 23.5273 -100.192 23.5273 -4446.33 GPRESSURE: 283 -4913.31 -273.484 -102.23 -250.071 -5058.66 20.8228 -87.6859 38.0785 -4423.71 ENERGY: 283 2132.9466 3734.2581 6094.7603 20.8419 -80019.6469 -1097.0808 0.0000 0.0000 0.0000 -69133.9208 0.0000 -69133.9208 -69133.9208 0.0000 -4818.1813 -4798.5610 329585.6008 -4818.1813 -4798.5610 PRESSURE: 284 -5032.64 -227.033 -88.6766 -227.033 -5202.57 37.1713 -88.6766 37.1713 -4534.73 GPRESSURE: 284 -4911.11 -267.254 -88.5187 -245.517 -5091.98 32.4195 -82.2072 54.3895 -4434.63 ENERGY: 284 2170.4611 3737.9683 6086.7096 20.5718 -80150.0463 -1051.7541 0.0000 0.0000 0.0000 -69186.0896 0.0000 -69186.0896 -69186.0896 0.0000 -4923.3123 -4812.5745 329585.6008 -4923.3123 -4812.5745 PRESSURE: 285 -5304.29 -200.706 -62.4974 -200.706 -5538.2 65.4442 -62.4974 65.4442 -4791.06 GPRESSURE: 285 -4903.38 -252.022 -57.4345 -233.863 -5168.83 56.1662 -67.9642 89.2827 -4461.2 ENERGY: 285 2366.0250 3792.8741 6073.0771 21.6968 -80414.5867 -943.3896 0.0000 0.0000 0.0000 -69104.3032 0.0000 -69104.3032 -69104.3032 0.0000 -5211.1834 -4844.4686 329585.6008 -5211.1834 -4844.4686 LINE MINIMIZER BRACKET: DX 0.000508172 0.00101634 DU -52.1688 81.7864 DUDX -162516 -42404.6 204593 PRESSURE: 286 -5072.61 -222.701 -84.4373 -222.701 -5252.92 41.9675 -84.4373 41.9675 -4571.25 GPRESSURE: 286 -4910.19 -264.85 -83.4901 -243.702 -5104.34 36.4805 -80.042 60.199 -4438.64 ENERGY: 286 2192.6181 3742.9286 6084.1191 20.6111 -80195.3186 -1034.7756 0.0000 0.0000 0.0000 -69189.8174 0.0000 -69189.8174 -69189.8174 0.0000 -4965.5926 -4817.7228 329585.6008 -4965.5926 -4817.7228 LINE MINIMIZER BRACKET: DX 0.000175371 0.000840974 DU -3.72778 85.5142 DUDX -42404.6 -471.639 204593 PRESSURE: 287 -5092.76 -220.572 -82.4292 -220.572 -5278.11 44.2489 -82.4292 44.2489 -4589.94 GPRESSURE: 287 -4909.65 -263.642 -81.0977 -242.781 -5110.34 38.4055 -79.0242 62.9844 -4440.68 ENERGY: 287 2204.9384 3745.9761 6082.9117 20.6533 -80217.0608 -1026.3856 0.0000 0.0000 0.0000 -69188.9670 0.0000 -69188.9670 -69188.9670 0.0000 -4986.9380 -4820.2230 329585.6008 -4986.9380 -4820.2230 LINE MINIMIZER BRACKET: DX 0.000175371 8.40974e-05 DU -3.72778 0.850408 DUDX -42404.6 -471.639 19732.4 PRESSURE: 288 -5074.57 -222.483 -84.2304 -222.483 -5255.37 42.2102 -84.2304 42.2102 -4573.06 GPRESSURE: 288 -4910.12 -264.725 -83.2451 -243.604 -5104.91 36.6871 -79.9331 60.4916 -4438.81 ENERGY: 288 2193.8005 3743.2138 6083.9973 20.6146 -80197.4697 -1033.9439 0.0000 0.0000 0.0000 -69189.7873 0.0000 -69189.7873 -69189.7873 0.0000 -4967.6699 -4817.9461 329585.6008 -4967.6699 -4817.9461 LINE MINIMIZER BRACKET: DX 0.000175371 8.40974e-06 DU -3.72778 0.030101 DUDX -42404.6 -471.639 1545.98 PRESSURE: 289 -5072.8 -222.684 -84.413 -222.684 -5253.16 41.9892 -84.413 41.9892 -4571.43 GPRESSURE: 289 -4910.18 -264.843 -83.4618 -243.697 -5104.4 36.4985 -80.0278 60.2256 -4438.65 ENERGY: 289 2192.7358 3742.9569 6084.1069 20.6114 -80195.5321 -1034.6925 0.0000 0.0000 0.0000 -69189.8135 0.0000 -69189.8135 -69189.8135 0.0000 -4965.7983 -4817.7434 329585.6008 -4965.7983 -4817.7434 LINE MINIMIZER BRACKET: DX 0.000175371 8.40974e-07 DU -3.72778 0.00384773 DUDX -42404.6 -471.639 -269.777 PRESSURE: 290 -5072.61 -222.701 -84.4373 -222.701 -5252.92 41.9675 -84.4373 41.9675 -4571.25 GPRESSURE: 290 -4910.19 -264.85 -83.49 -243.702 -5104.34 36.4805 -80.042 60.1991 -4438.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2192.6181 3742.9286 6084.1191 20.6111 -80195.3186 -1034.7756 0.0000 0.0000 0.0000 -69189.8174 0.0000 -69189.8174 -69189.8174 0.0000 -4965.5926 -4817.7228 329585.6008 -4965.5926 -4817.7228 LINE MINIMIZER REDUCING GRADIENT FROM 272139 TO 272.139 PRESSURE: 291 -5105.02 -227.342 -76.5011 -227.342 -5264.04 49.8736 -76.5011 49.8736 -4570.36 GPRESSURE: 291 -4894.76 -259.813 -74.7216 -246.562 -5069.84 41.189 -81.2213 63.7045 -4399.7 ENERGY: 291 2189.8956 3735.9952 6075.5157 19.8659 -80319.2028 -995.4955 0.0000 0.0000 0.0000 -69293.4259 0.0000 -69293.4259 -69293.4259 0.0000 -4979.8073 -4788.1006 329585.6008 -4979.8073 -4788.1006 PRESSURE: 292 -5162.61 -230.712 -68.8813 -230.712 -5302.76 57.6229 -68.8813 57.6229 -4594.38 GPRESSURE: 292 -4879.46 -253.739 -65.6873 -248.143 -5039.87 45.2391 -82.2057 67.4671 -4363.89 ENERGY: 292 2230.5312 3746.1715 6068.0817 20.1383 -80444.5624 -950.4063 0.0000 0.0000 0.0000 -69330.0459 0.0000 -69330.0459 -69330.0459 0.0000 -5019.9158 -4761.0736 329585.6008 -5019.9158 -4761.0736 PRESSURE: 293 -5355.01 -233.773 -54.3588 -233.773 -5462.57 73.7913 -54.3588 73.7913 -4715.75 GPRESSURE: 293 -4850.66 -238.12 -46.912 -247.511 -4992.31 52.4023 -83.0458 77.1926 -4300.33 ENERGY: 293 2445.3664 3817.0100 6056.8888 23.1004 -80699.8075 -842.2302 0.0000 0.0000 0.0000 -69199.6721 0.0000 -69199.6721 -69199.6721 0.0000 -5177.7783 -4714.4324 329585.6008 -5177.7783 -4714.4324 LINE MINIMIZER BRACKET: DX 0.000503597 0.00100719 DU -36.62 130.374 DUDX -139600 -5902.16 266216 PRESSURE: 294 -5177.35 -231.246 -67.3279 -231.246 -5313.92 59.2138 -67.3279 59.2138 -4602.22 GPRESSURE: 294 -4876.62 -252.406 -63.7854 -248.319 -5034.51 46.0312 -82.3044 68.316 -4357.15 ENERGY: 294 2243.9330 3750.2432 6066.7422 20.2993 -80469.9133 -940.6829 0.0000 0.0000 0.0000 -69329.3787 0.0000 -69329.3787 -69329.3787 0.0000 -5031.1645 -4756.0926 329585.6008 -5031.1645 -4756.0926 LINE MINIMIZER BRACKET: DX 0.000503597 0.000100719 DU -36.62 0.667231 DUDX -139600 -5902.16 21004.2 PRESSURE: 295 -5166.01 -230.844 -68.5035 -230.844 -5305.29 58.0096 -68.5035 58.0096 -4596.17 GPRESSURE: 295 -4878.81 -253.43 -65.2288 -248.191 -5038.6 45.4384 -82.2193 67.6767 -4362.32 ENERGY: 295 2233.5290 3747.0699 6067.7617 20.1732 -80450.5444 -948.1370 0.0000 0.0000 0.0000 -69330.1476 0.0000 -69330.1476 -69330.1476 0.0000 -5022.4902 -4759.9095 329585.6008 -5022.4902 -4759.9095 LINE MINIMIZER BRACKET: DX 2.37276e-05 7.69918e-05 DU -0.1017 0.768931 DUDX -5902.16 431.012 21004.2 PRESSURE: 296 -5165.66 -230.839 -68.5409 -230.839 -5305.04 57.9661 -68.5409 57.9661 -4595.98 GPRESSURE: 296 -4878.87 -253.469 -65.2743 -248.194 -5038.73 45.4136 -82.2173 67.6511 -4362.47 ENERGY: 296 2233.2248 3746.9783 6067.7936 20.1697 -80449.9432 -948.3646 0.0000 0.0000 0.0000 -69330.1413 0.0000 -69330.1413 -69330.1413 0.0000 -5022.2269 -4760.0223 329585.6008 -5022.2269 -4760.0223 LINE MINIMIZER BRACKET: DX 2.37276e-06 7.69918e-05 DU -0.0062409 0.768931 DUDX -202.548 431.012 21004.2 LINE MINIMIZER REDUCING GRADIENT FROM 263961 TO 263.961 PRESSURE: 297 -5076.82 -243.967 -88.6812 -243.967 -5212.03 74.865 -88.6812 74.865 -4512.41 GPRESSURE: 297 -4872.84 -248.239 -79.8987 -249.082 -5024.56 71.1217 -101.578 83.863 -4347.73 ENERGY: 297 2194.5546 3737.5702 6060.2693 21.2175 -80535.3919 -905.9955 0.0000 0.0000 0.0000 -69427.7757 0.0000 -69427.7757 -69427.7757 0.0000 -4933.7536 -4748.3791 329585.6008 -4933.7536 -4748.3791 PRESSURE: 298 -5011.98 -256.068 -109.255 -256.068 -5146 92.8538 -109.255 92.8538 -4454.69 GPRESSURE: 298 -4868.02 -242.111 -94.9454 -249.036 -5015.78 98.02 -121.205 101.709 -4337.43 ENERGY: 298 2201.1066 3743.5833 6053.8685 23.1410 -80622.0630 -858.4331 0.0000 0.0000 0.0000 -69458.7967 0.0000 -69458.7967 -69458.7967 0.0000 -4870.8909 -4740.4075 329585.6008 -4870.8909 -4740.4075 PRESSURE: 299 -4954.35 -277.147 -151.035 -277.147 -5094.19 131.361 -151.035 131.361 -4417.24 GPRESSURE: 299 -4862.23 -226.911 -126.291 -246.117 -5013.44 155.297 -160.535 141.936 -4330.05 ENERGY: 299 2351.6245 3802.7888 6044.3246 29.8191 -80799.0854 -747.4203 0.0000 0.0000 0.0000 -69317.9488 0.0000 -69317.9488 -69317.9488 0.0000 -4821.9286 -4735.2396 329585.6008 -4821.9286 -4735.2396 LINE MINIMIZER BRACKET: DX 0.000494964 0.000989928 DU -31.021 140.848 DUDX -130095 5057.87 280801 PRESSURE: 300 -5017.35 -254.897 -107.152 -254.897 -5151.35 90.9951 -107.152 90.9951 -4459.26 GPRESSURE: 300 -4868.4 -242.756 -93.3924 -249.073 -5016.39 95.2637 -119.203 99.8333 -4338.22 TIMING: 300 CPU: 3.50764, 0.0101114/step Wall: 3.50764, 0.0101115/step, 0.0103923 hours remaining, 3549.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 2198.4054 3742.2819 6054.4580 22.9081 -80613.3082 -863.4240 0.0000 0.0000 0.0000 -69458.6787 0.0000 -69458.6787 -69458.6787 0.0000 -4875.9860 -4741.0012 329585.6008 -4875.9860 -4741.0012 LINE MINIMIZER BRACKET: DX 4.94964e-05 0.000989928 DU -0.118008 140.848 DUDX -8525.96 5057.87 280801 PRESSURE: 301 -5013.77 -255.665 -108.543 -255.665 -5147.77 92.2167 -108.543 92.2167 -4456.22 GPRESSURE: 301 -4868.14 -242.326 -94.4191 -249.043 -5015.96 97.0777 -120.526 101.066 -4337.69 ENERGY: 301 2200.1375 3743.1235 6054.0676 23.0608 -80619.0789 -860.1350 0.0000 0.0000 0.0000 -69458.8244 0.0000 -69458.8244 -69458.8244 0.0000 -4872.5846 -4740.5958 329585.6008 -4872.5846 -4740.5958 LINE MINIMIZER BRACKET: DX 3.26767e-05 1.68197e-05 DU -0.145752 0.0277445 DUDX -8525.96 440.947 5057.87 PRESSURE: 302 -5014.14 -255.589 -108.406 -255.589 -5148.12 92.0933 -108.406 92.0933 -4456.52 GPRESSURE: 302 -4868.18 -242.37 -94.3186 -249.047 -5016 96.8955 -120.396 100.942 -4337.75 ENERGY: 302 2199.9554 3743.0363 6054.1064 23.0454 -80618.5085 -860.4649 0.0000 0.0000 0.0000 -69458.8299 0.0000 -69458.8299 -69458.8299 0.0000 -4872.9278 -4740.6436 329585.6008 -4872.9278 -4740.6436 LINE MINIMIZER BRACKET: DX 2.9409e-05 3.26767e-06 DU -0.151201 0.00544889 DUDX -8525.96 -455.825 440.947 PRESSURE: 303 -5014.1 -255.595 -108.422 -255.595 -5148.08 92.104 -108.422 92.104 -4456.48 GPRESSURE: 303 -4868.17 -242.363 -94.3314 -249.044 -5016 96.9125 -120.412 100.953 -4337.73 ENERGY: 303 2199.9748 3743.0456 6054.1023 23.0470 -80618.5669 -860.4295 0.0000 0.0000 0.0000 -69458.8266 0.0000 -69458.8266 -69458.8266 0.0000 -4872.8876 -4740.6352 329585.6008 -4872.8876 -4740.6352 LINE MINIMIZER BRACKET: DX 2.9409e-05 3.50741e-07 DU -0.151201 0.00325382 DUDX -8525.96 -455.825 -359.597 PRESSURE: 304 -5014.14 -255.589 -108.406 -255.589 -5148.12 92.0933 -108.406 92.0933 -4456.52 GPRESSURE: 304 -4868.18 -242.37 -94.3186 -249.047 -5016 96.8955 -120.396 100.942 -4337.75 ENERGY: 304 2199.9554 3743.0363 6054.1064 23.0454 -80618.5085 -860.4649 0.0000 0.0000 0.0000 -69458.8299 0.0000 -69458.8299 -69458.8299 0.0000 -4872.9278 -4740.6436 329585.6008 -4872.9278 -4740.6436 LINE MINIMIZER REDUCING GRADIENT FROM 243437 TO 243.437 PRESSURE: 305 -4897.6 -251.359 -92.8789 -251.359 -5026.65 88.0851 -92.8789 88.0851 -4350.9 GPRESSURE: 305 -4851.56 -233.109 -81.2708 -243.112 -4991.15 104.546 -106.195 103.083 -4321.67 ENERGY: 305 2165.6358 3734.3663 6046.4567 21.8913 -80706.9483 -818.8211 0.0000 0.0000 0.0000 -69557.4192 0.0000 -69557.4192 -69557.4192 0.0000 -4758.3842 -4721.4575 329585.6008 -4758.3842 -4721.4575 PRESSURE: 306 -4802.67 -246.144 -76.5954 -246.144 -4927.4 85.6373 -76.5954 85.6373 -4268 GPRESSURE: 306 -4835.71 -223.653 -67.77 -237.19 -4968.31 113.2 -91.4414 105.989 -4308.88 ENERGY: 306 2159.1219 3739.4204 6039.5463 21.2158 -80796.6067 -772.9389 0.0000 0.0000 0.0000 -69610.2411 0.0000 -69610.2411 -69610.2411 0.0000 -4666.0248 -4704.3009 329585.6008 -4666.0248 -4704.3009 PRESSURE: 307 -4677.23 -233.196 -41.644 -233.196 -4794.88 84.4397 -41.644 84.4397 -4169.56 GPRESSURE: 307 -4806.34 -204.779 -39.301 -226.245 -4927.95 133.126 -60.2113 113.688 -4291.91 ENERGY: 307 2229.3045 3791.4429 6028.1487 21.2969 -80979.0818 -668.3375 0.0000 0.0000 0.0000 -69577.2263 0.0000 -69577.2263 -69577.2263 0.0000 -4547.2237 -4675.4004 329585.6008 -4547.2237 -4675.4004 LINE MINIMIZER BRACKET: DX 0.000499206 0.000998413 DU -52.8218 33.0148 DUDX -151620 -59734 126295 PRESSURE: 308 -4752.96 -242.35 -65.7382 -242.35 -4875.25 84.8226 -65.7382 84.8226 -4226.5 GPRESSURE: 308 -4825.92 -217.565 -58.8647 -233.532 -4954.68 119.305 -81.691 108.249 -4302.16 ENERGY: 308 2169.5951 3750.0201 6035.5030 21.0334 -80854.8994 -741.1584 0.0000 0.0000 0.0000 -69619.9062 0.0000 -69619.9062 -69619.9062 0.0000 -4618.2373 -4694.2548 329585.6008 -4618.2373 -4694.2548 LINE MINIMIZER BRACKET: DX 0.000321327 0.000677085 DU -9.6651 42.6799 DUDX -59734 -296.623 126295 PRESSURE: 309 -4743.61 -241.541 -63.3926 -241.541 -4865.43 84.6852 -63.3926 84.6852 -4218.99 GPRESSURE: 309 -4823.9 -216.318 -56.9474 -232.81 -4951.9 120.607 -79.5932 108.729 -4300.94 ENERGY: 309 2173.2670 3752.9936 6034.6938 21.0202 -80867.2496 -734.2357 0.0000 0.0000 0.0000 -69619.5107 0.0000 -69619.5107 -69619.5107 0.0000 -4609.3423 -4692.2465 329585.6008 -4609.3423 -4692.2465 LINE MINIMIZER BRACKET: DX 0.000321327 6.77085e-05 DU -9.6651 0.395421 DUDX -59734 -296.623 12272.1 PRESSURE: 310 -4752.02 -242.267 -65.5058 -242.267 -4874.26 84.7986 -65.5058 84.7986 -4225.74 GPRESSURE: 310 -4825.74 -217.437 -58.6749 -233.456 -4954.41 119.426 -81.4827 108.288 -4302.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2169.9394 3750.3058 6035.4214 21.0317 -80856.1428 -740.4697 0.0000 0.0000 0.0000 -69619.9143 0.0000 -69619.9143 -69619.9143 0.0000 -4617.3405 -4694.0635 329585.6008 -4617.3405 -4694.0635 LINE MINIMIZER BRACKET: DX 6.77085e-06 6.09377e-05 DU -0.00810364 0.403524 DUDX -296.623 959.508 12272.1 PRESSURE: 311 -4752.23 -242.287 -65.5644 -242.287 -4874.48 84.8059 -65.5644 84.8059 -4225.91 GPRESSURE: 311 -4825.78 -217.468 -58.7241 -233.474 -4954.47 119.401 -81.5354 108.282 -4302.07 ENERGY: 311 2169.8623 3750.2420 6035.4396 21.0321 -80855.8656 -740.6230 0.0000 0.0000 0.0000 -69619.9126 0.0000 -69619.9126 -69619.9126 0.0000 -4617.5390 -4694.1050 329585.6008 -4617.5390 -4694.1050 LINE MINIMIZER BRACKET: DX 1.50641e-06 6.09377e-05 DU -0.00163464 0.403524 DUDX 680.157 959.508 12272.1 PRESSURE: 312 -4752.02 -242.267 -65.5058 -242.267 -4874.26 84.7986 -65.5058 84.7986 -4225.74 GPRESSURE: 312 -4825.74 -217.437 -58.6749 -233.456 -4954.41 119.426 -81.4827 108.288 -4302.04 ENERGY: 312 2169.9394 3750.3058 6035.4214 21.0317 -80856.1428 -740.4697 0.0000 0.0000 0.0000 -69619.9143 0.0000 -69619.9143 -69619.9143 0.0000 -4617.3405 -4694.0636 329585.6008 -4617.3405 -4694.0636 LINE MINIMIZER REDUCING GRADIENT FROM 259820 TO 259.82 PRESSURE: 313 -4791.45 -231.465 -77.7598 -231.465 -4901.69 95.8499 -77.7598 95.8499 -4260.12 GPRESSURE: 313 -4813.45 -216.153 -74.0415 -230.064 -4932.32 124.542 -97.4599 113.287 -4281.76 ENERGY: 313 2173.3794 3751.1331 6028.3727 19.9418 -80997.7047 -695.3954 0.0000 0.0000 0.0000 -69720.2730 0.0000 -69720.2730 -69720.2730 0.0000 -4651.0891 -4675.8421 329585.6008 -4651.0891 -4675.8421 PRESSURE: 314 -4853.89 -220.094 -91.1227 -220.094 -4950.64 107.598 -91.1227 107.598 -4317.78 GPRESSURE: 314 -4802.92 -214.726 -89.3731 -226.713 -4911.78 130.219 -113.349 118.684 -4265.23 ENERGY: 314 2202.0816 3763.7230 6022.1791 19.6865 -81140.8699 -645.9314 0.0000 0.0000 0.0000 -69779.1311 0.0000 -69779.1311 -69779.1311 0.0000 -4707.4386 -4659.9782 329585.6008 -4707.4386 -4659.9782 PRESSURE: 315 -5045.78 -196.019 -122.01 -196.019 -5111.56 132.786 -122.01 132.786 -4500.27 GPRESSURE: 315 -4785.47 -211.879 -120.964 -220.401 -4873.13 143.652 -145.567 131.01 -4240.45 ENERGY: 315 2335.2575 3825.0746 6012.5450 22.0627 -81430.6097 -533.2469 0.0000 0.0000 0.0000 -69768.9166 0.0000 -69768.9166 -69768.9166 0.0000 -4885.8674 -4633.0161 329585.6008 -4885.8674 -4633.0161 LINE MINIMIZER BRACKET: DX 0.000467069 0.000934139 DU -58.8581 10.2145 DUDX -170582 -80668 103517 PRESSURE: 316 -4927.46 -209.689 -103.917 -209.689 -5011.15 118.466 -103.917 118.466 -4387.16 GPRESSURE: 316 -4794.7 -213.461 -102.999 -223.857 -4894.46 135.783 -127.359 123.847 -4253.06 ENERGY: 316 2248.2376 3784.7268 6017.4713 20.2259 -81267.8900 -598.6416 0.0000 0.0000 0.0000 -69795.8699 0.0000 -69795.8699 -69795.8699 0.0000 -4775.2581 -4647.4078 329585.6008 -4775.2581 -4647.4078 LINE MINIMIZER BRACKET: DX 0.000411315 0.000522824 DU -16.7388 26.9533 DUDX -80668 -438.619 103517 PRESSURE: 317 -4938.02 -208.376 -105.668 -208.376 -5019.98 119.8 -105.668 119.8 -4397.23 GPRESSURE: 317 -4793.7 -213.336 -104.797 -223.535 -4892.27 136.455 -129.196 124.457 -4251.67 ENERGY: 317 2255.5079 3788.0702 6016.9248 20.3495 -81284.0851 -592.3733 0.0000 0.0000 0.0000 -69795.6059 0.0000 -69795.6059 -69795.6059 0.0000 -4785.0778 -4645.8780 329585.6008 -4785.0778 -4645.8780 LINE MINIMIZER BRACKET: DX 0.000411315 5.22824e-05 DU -16.7388 0.264075 DUDX -80668 -438.619 9848.93 PRESSURE: 318 -4928.48 -209.554 -104.082 -209.554 -5012.02 118.6 -104.082 118.6 -4388.16 GPRESSURE: 318 -4794.58 -213.445 -103.169 -223.821 -4894.23 135.851 -127.534 123.908 -4252.92 ENERGY: 318 2248.9504 3785.0543 6017.4161 20.2377 -81269.5014 -598.0174 0.0000 0.0000 0.0000 -69795.8603 0.0000 -69795.8603 -69795.8603 0.0000 -4776.2189 -4647.2449 329585.6008 -4776.2189 -4647.2449 LINE MINIMIZER BRACKET: DX 0.000411315 5.22824e-06 DU -16.7388 0.00958312 DUDX -80668 -438.619 589 PRESSURE: 319 -4927.56 -209.675 -103.935 -209.675 -5011.24 118.481 -103.935 118.481 -4387.27 GPRESSURE: 319 -4794.69 -213.459 -103.018 -223.853 -4894.44 135.792 -127.379 123.855 -4253.05 ENERGY: 319 2248.3088 3784.7595 6017.4657 20.2271 -81268.0538 -598.5792 0.0000 0.0000 0.0000 -69795.8719 0.0000 -69795.8719 -69795.8719 0.0000 -4775.3571 -4647.3946 329585.6008 -4775.3571 -4647.3946 LINE MINIMIZER BRACKET: DX 5.22824e-07 4.70541e-06 DU -0.00193706 0.0115202 DUDX -438.619 -335.874 589 PRESSURE: 320 -4927.65 -209.66 -103.951 -209.66 -5011.32 118.492 -103.951 118.492 -4387.36 GPRESSURE: 320 -4794.68 -213.455 -103.034 -223.847 -4894.42 135.797 -127.396 123.859 -4253.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2248.3728 3784.7890 6017.4608 20.2281 -81268.1997 -598.5230 0.0000 0.0000 0.0000 -69795.8721 0.0000 -69795.8721 -69795.8721 0.0000 -4775.4445 -4647.3809 329585.6008 -4775.4445 -4647.3809 LINE MINIMIZER BRACKET: DX 4.70541e-07 4.23487e-06 DU -0.000228038 0.0117482 DUDX -335.874 -243.43 589 LINE MINIMIZER REDUCING GRADIENT FROM 305289 TO 305.289 PRESSURE: 321 -4939.37 -215.581 -98.3217 -215.581 -5026.58 118.874 -98.3217 118.874 -4413.03 GPRESSURE: 321 -4765.69 -215.338 -92.0283 -222.074 -4872.77 131.708 -109.531 114.311 -4246.87 ENERGY: 321 2239.8215 3777.9654 6011.0467 20.2578 -81407.1797 -541.3049 0.0000 0.0000 0.0000 -69899.3931 0.0000 -69899.3931 -69899.3931 0.0000 -4792.9915 -4628.4455 329585.6008 -4792.9915 -4628.4455 PRESSURE: 322 -4976.11 -221.991 -93.9163 -221.991 -5065.65 117.576 -93.9163 117.576 -4466.97 GPRESSURE: 322 -4738.2 -217.468 -81.6065 -220.982 -4850.98 127.67 -91.9501 103.83 -4244.68 ENERGY: 322 2263.1718 3785.0708 6005.7470 21.2691 -81547.6363 -478.5473 0.0000 0.0000 0.0000 -69950.9250 0.0000 -69950.9250 -69950.9250 0.0000 -4836.2451 -4611.2875 329585.6008 -4836.2451 -4611.2875 PRESSURE: 323 -5122.68 -237.189 -89.9189 -237.189 -5213.66 110.597 -89.9189 110.597 -4657.31 GPRESSURE: 323 -4686.13 -224.119 -64.0033 -221.633 -4804.73 122.105 -58.2112 81.0178 -4247.46 ENERGY: 323 2406.5633 3842.4718 5998.0604 26.3127 -81832.3148 -334.7797 0.0000 0.0000 0.0000 -69893.6862 0.0000 -69893.6862 -69893.6862 0.0000 -4997.8850 -4579.4392 329585.6008 -4997.8850 -4579.4392 LINE MINIMIZER BRACKET: DX 0.00042417 0.00084834 DU -51.5319 57.2388 DUDX -183246 -59278.9 196481 PRESSURE: 324 -5001.7 -225.313 -92.4195 -225.313 -5092.1 116.525 -92.4195 116.525 -4501.83 GPRESSURE: 324 -4725.72 -218.769 -77.1089 -220.862 -4840.71 126.04 -83.9479 98.7565 -4244.8 ENERGY: 324 2285.0922 3793.2797 6003.6315 22.0830 -81613.8132 -447.2047 0.0000 0.0000 0.0000 -69956.9316 0.0000 -69956.9316 -69956.9316 0.0000 -4865.2090 -4603.7421 329585.6008 -4865.2090 -4603.7421 LINE MINIMIZER BRACKET: DX 0.000198377 0.000649963 DU -6.00658 63.2454 DUDX -59278.9 -569.832 196481 PRESSURE: 325 -5011.2 -226.409 -92.0227 -226.409 -5101.8 116.058 -92.0227 116.058 -4514.51 GPRESSURE: 325 -4721.62 -219.205 -75.702 -220.838 -4837.23 125.493 -81.367 97.0134 -4244.92 ENERGY: 325 2293.8064 3796.6552 6002.9839 22.3975 -81635.5091 -436.6478 0.0000 0.0000 0.0000 -69956.3138 0.0000 -69956.3138 -69956.3138 0.0000 -4875.8372 -4601.2566 329585.6008 -4875.8372 -4601.2566 LINE MINIMIZER BRACKET: DX 0.000198377 6.49963e-05 DU -6.00658 0.617782 DUDX -59278.9 -569.832 18788 PRESSURE: 326 -5002.63 -225.417 -92.3748 -225.417 -5093.05 116.496 -92.3748 116.496 -4503.07 GPRESSURE: 326 -4725.32 -218.807 -76.9646 -220.855 -4840.36 125.998 -83.685 98.5987 -4244.81 ENERGY: 326 2285.9295 3793.6020 6003.5657 22.1134 -81615.9863 -446.1555 0.0000 0.0000 0.0000 -69956.9312 0.0000 -69956.9312 -69956.9312 0.0000 -4866.2511 -4603.4985 329585.6008 -4866.2511 -4603.4985 LINE MINIMIZER BRACKET: DX 0.000198377 6.49963e-06 DU -6.00658 0.00030999 DUDX -59278.9 -569.832 1362.8 LINE MINIMIZER REDUCING GRADIENT FROM 271524 TO 271.524 PRESSURE: 327 -4871 -234.971 -81.1285 -234.971 -4972.63 126.278 -81.1285 126.278 -4356.6 GPRESSURE: 327 -4692.57 -224.544 -64.5245 -223.979 -4811.68 134.952 -69.8104 102.28 -4201.98 ENERGY: 327 2247.4643 3765.4344 5997.0234 20.6942 -81695.8580 -389.7895 0.0000 0.0000 0.0000 -70055.0312 0.0000 -70055.0312 -70055.0312 0.0000 -4733.4113 -4568.7443 329585.6008 -4733.4113 -4568.7443 PRESSURE: 328 -4762.42 -244.018 -71.0113 -244.018 -4875.98 135.589 -71.0113 135.589 -4232.83 GPRESSURE: 328 -4660.99 -231.249 -52.7785 -227.236 -4783.74 144.46 -56.1756 105.511 -4159.83 ENERGY: 328 2235.1173 3750.0661 5991.2720 19.9298 -81776.4681 -329.1623 0.0000 0.0000 0.0000 -70109.2453 0.0000 -70109.2453 -70109.2453 0.0000 -4623.7425 -4534.8542 329585.6008 -4623.7425 -4534.8542 PRESSURE: 329 -4613.34 -260.011 -54.4899 -260.011 -4753.19 153.314 -54.4899 153.314 -4052.56 GPRESSURE: 329 -4599.89 -247.077 -31.8296 -232.901 -4727.87 166.225 -28.9871 112.752 -4074.34 ENERGY: 329 2289.7907 3757.7547 5982.1630 20.3221 -81940.2720 -193.4224 0.0000 0.0000 0.0000 -70083.6640 0.0000 -70083.6640 -70083.6640 0.0000 -4473.0320 -4467.3680 329585.6008 -4473.0320 -4467.3680 LINE MINIMIZER BRACKET: DX 0.000441322 0.000882644 DU -54.2141 25.5813 DUDX -172899 -73008.2 132221 PRESSURE: 330 -4698.55 -250.117 -64.517 -250.117 -4821.28 142.103 -64.517 142.103 -4158.27 GPRESSURE: 330 -4638.76 -236.617 -44.8706 -229.486 -4763.91 151.834 -46.4862 107.886 -4129.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2242.4381 3746.9362 5987.6448 19.7777 -81834.6863 -282.9274 0.0000 0.0000 0.0000 -70120.8169 0.0000 -70120.8169 -70120.8169 0.0000 -4559.3687 -4510.8488 329585.6008 -4559.3687 -4510.8488 LINE MINIMIZER BRACKET: DX 0.000315912 0.000566732 DU -11.5716 37.1529 DUDX -73008.2 -484.265 132221 PRESSURE: 331 -4688.41 -251.189 -63.3964 -251.189 -4812.74 143.216 -63.3964 143.216 -4146.12 GPRESSURE: 331 -4634.89 -237.64 -43.4758 -229.885 -4760.34 153.168 -44.726 108.29 -4124.49 ENERGY: 331 2245.1878 3747.0692 5987.0374 19.7850 -81845.2061 -274.3671 0.0000 0.0000 0.0000 -70120.4937 0.0000 -70120.4937 -70120.4937 0.0000 -4549.0910 -4506.5740 329585.6008 -4549.0910 -4506.5740 LINE MINIMIZER BRACKET: DX 0.000315912 5.66732e-05 DU -11.5716 0.32311 DUDX -73008.2 -484.265 12629.6 PRESSURE: 332 -4697.52 -250.228 -64.3875 -250.228 -4820.43 142.21 -64.3875 142.21 -4157.03 GPRESSURE: 332 -4638.37 -236.722 -44.7137 -229.531 -4763.58 151.962 -46.2929 107.921 -4129.33 ENERGY: 332 2242.6933 3746.9400 5987.5835 19.7780 -81835.7404 -282.0751 0.0000 0.0000 0.0000 -70120.8207 0.0000 -70120.8207 -70120.8207 0.0000 -4558.3273 -4510.4243 329585.6008 -4558.3273 -4510.4243 LINE MINIMIZER BRACKET: DX 5.66732e-06 5.10059e-05 DU -0.00380826 0.326918 DUDX -484.265 825.41 12629.6 PRESSURE: 333 -4697.81 -250.198 -64.4188 -250.198 -4820.67 142.185 -64.4188 142.185 -4157.37 GPRESSURE: 333 -4638.48 -236.693 -44.7525 -229.519 -4763.67 151.931 -46.3416 107.915 -4129.48 ENERGY: 333 2242.6226 3746.9387 5987.6004 19.7779 -81835.4510 -282.3101 0.0000 0.0000 0.0000 -70120.8215 0.0000 -70120.8215 -70120.8215 0.0000 -4558.6153 -4510.5428 329585.6008 -4558.6153 -4510.5428 LINE MINIMIZER BRACKET: DX 4.1053e-06 1.56202e-06 DU -0.00468317 0.000874911 DUDX -484.265 464.437 825.41 PRESSURE: 334 -4697.92 -250.184 -64.4376 -250.184 -4820.76 142.173 -64.4376 142.173 -4157.51 GPRESSURE: 334 -4638.53 -236.68 -44.7743 -229.512 -4763.71 151.917 -46.3675 107.911 -4129.55 ENERGY: 334 2242.5957 3746.9383 5987.6068 19.7779 -81835.3477 -282.3994 0.0000 0.0000 0.0000 -70120.8284 0.0000 -70120.8284 -70120.8284 0.0000 -4558.7328 -4510.5955 329585.6008 -4558.7328 -4510.5955 LINE MINIMIZER BRACKET: DX 3.5114e-06 5.939e-07 DU -0.011534 0.00685085 DUDX -484.265 327.157 464.437 PRESSURE: 335 -4697.99 -250.177 -64.4441 -250.177 -4820.82 142.167 -64.4441 142.167 -4157.59 GPRESSURE: 335 -4638.55 -236.674 -44.7825 -229.51 -4763.74 151.91 -46.3779 107.91 -4129.59 ENERGY: 335 2242.5799 3746.9381 5987.6106 19.7779 -81835.2842 -282.4522 0.0000 0.0000 0.0000 -70120.8300 0.0000 -70120.8300 -70120.8300 0.0000 -4558.7994 -4510.6239 329585.6008 -4558.7994 -4510.6239 LINE MINIMIZER BRACKET: DX 3.16026e-06 3.5114e-07 DU -0.0131734 0.00163941 DUDX -484.265 245.993 327.157 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 280855 TO 280.855 PRESSURE: 336 -4728.72 -137.44 -99.1638 -137.44 -4792.81 81.2914 -99.1638 81.2914 -4531 GPRESSURE: 336 -4687.11 -144.912 -115.364 -136.36 -4792.38 112.637 -121.187 84.0861 -4389.3 ENERGY: 336 2673.0509 3760.6921 5987.7443 24.4739 -81877.4845 -325.5032 0.0000 0.0000 0.0000 -69757.0265 0.0000 -69757.0265 -69757.0265 0.0000 -4684.1783 -4622.9277 329585.6008 -4684.1783 -4622.9277 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 363.804 DUDX -280855 -280855 635760 PRESSURE: 337 -4684.65 -223.074 -69.6669 -223.074 -4791.19 123.826 -69.6669 123.826 -4234.85 GPRESSURE: 337 -4641.27 -215.395 -61.0413 -206.835 -4760.89 137.985 -64.4717 99.7844 -4187.15 ENERGY: 337 2217.7141 3716.9765 5986.5303 18.6054 -81848.0524 -300.5849 0.0000 0.0000 0.0000 -70208.8110 0.0000 -70208.8110 -70208.8110 0.0000 -4570.2274 -4529.7734 329585.6008 -4570.2274 -4529.7734 LINE MINIMIZER BRACKET: DX 0.000627262 0.00142074 DU -87.981 451.784 DUDX -280855 238.634 635760 LINE MINIMIZER REDUCING GRADIENT FROM 165076 TO 165.076 PRESSURE: 338 -4674.3 -226.321 -69.1682 -226.321 -4769.7 118.684 -69.1682 118.684 -4219.86 GPRESSURE: 338 -4641.45 -219.687 -66.0904 -209.514 -4751.41 133.911 -72.5627 98.5215 -4179.88 ENERGY: 338 2210.8628 3698.9413 5985.5835 17.8726 -81856.3736 -309.3386 0.0000 0.0000 0.0000 -70252.4519 0.0000 -70252.4519 -70252.4519 0.0000 -4554.6197 -4524.2475 329585.6008 -4554.6197 -4524.2475 PRESSURE: 339 -4665.79 -229.217 -68.911 -229.217 -4749.85 114.023 -68.911 114.023 -4207.48 GPRESSURE: 339 -4641.98 -223.61 -71.4047 -212.066 -4741.96 130.658 -80.738 97.8844 -4173.19 ENERGY: 339 2212.6391 3685.2165 5984.8668 17.5157 -81864.6595 -317.1975 0.0000 0.0000 0.0000 -70281.6190 0.0000 -70281.6190 -70281.6190 0.0000 -4541.0418 -4519.0423 329585.6008 -4541.0418 -4519.0423 PRESSURE: 340 -4654.63 -233.831 -69.0798 -233.831 -4715.85 105.612 -69.0798 105.612 -4190.8 GPRESSURE: 340 -4644.36 -230.324 -82.7898 -216.61 -4724.02 125.898 -97.4307 97.9784 -4162.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2242.0436 3670.6336 5984.1137 17.8489 -81881.3337 -330.4736 0.0000 0.0000 0.0000 -70297.1674 0.0000 -70297.1674 -70297.1674 0.0000 -4520.4265 -4510.1980 329585.6008 -4520.4265 -4510.1980 PRESSURE: 341 -4656.19 -238.357 -72.362 -238.357 -4671.75 92.2518 -72.362 92.2518 -4190.75 GPRESSURE: 341 -4654.64 -239.628 -108.865 -223.133 -4694.15 122.581 -133.021 103.611 -4152.08 ENERGY: 341 2404.0240 3692.3816 5984.9521 22.3661 -81915.0079 -348.3945 0.0000 0.0000 0.0000 -70159.6787 0.0000 -70159.6787 -70159.6787 0.0000 -4506.2281 -4500.2884 329585.6008 -4506.2281 -4500.2884 LINE MINIMIZER BRACKET: DX 0.000615953 0.00123191 DU -15.5484 137.489 DUDX -71476.7 20735.5 201893 PRESSURE: 342 -4656.47 -232.932 -68.9355 -232.932 -4722.86 107.424 -68.9355 107.424 -4193.62 GPRESSURE: 342 -4643.67 -228.941 -80.1073 -215.659 -4727.94 126.797 -93.5925 97.8185 -4164.4 ENERGY: 342 2232.4056 3672.4292 5984.2084 17.6567 -81877.5750 -327.7493 0.0000 0.0000 0.0000 -70298.6245 0.0000 -70298.6245 -70298.6245 0.0000 -4524.3163 -4512.0036 329585.6008 -4524.3163 -4512.0036 LINE MINIMIZER BRACKET: DX 0.000477061 0.000138892 DU -17.0055 1.45711 DUDX -71476.7 57.8122 20735.5 LINE MINIMIZER REDUCING GRADIENT FROM 165393 TO 165.393 PRESSURE: 343 -4643.98 -231.839 -59.5911 -231.839 -4735 108.359 -59.5911 108.359 -4186.49 GPRESSURE: 343 -4647.89 -222.481 -68.2372 -208.829 -4755.71 127.239 -82.2902 100.599 -4179.59 ENERGY: 343 2216.4076 3648.9863 5983.0897 17.6415 -81890.9695 -338.4713 0.0000 0.0000 0.0000 -70363.3158 0.0000 -70363.3158 -70363.3158 0.0000 -4521.8213 -4527.7286 329585.6008 -4521.8213 -4527.7286 PRESSURE: 344 -4637.51 -230.261 -50.4137 -230.261 -4753.19 109.259 -50.4137 109.259 -4184.28 GPRESSURE: 344 -4652.51 -215.803 -56.7833 -201.837 -4784.46 127.664 -71.3672 103.516 -4195.08 ENERGY: 344 2216.2285 3635.6047 5982.4497 17.8828 -81904.4757 -346.9718 0.0000 0.0000 0.0000 -70399.2818 0.0000 -70399.2818 -70399.2818 0.0000 -4524.9941 -4544.0151 329585.6008 -4524.9941 -4544.0151 PRESSURE: 345 -4643.21 -225.458 -32.5317 -225.458 -4807.82 110.967 -32.5317 110.967 -4194.58 GPRESSURE: 345 -4663.3 -201.867 -35.2832 -187.223 -4845.26 128.404 -51.0487 110.003 -4226.89 ENERGY: 345 2263.5074 3639.1465 5982.6435 19.0854 -81931.8440 -357.4651 0.0000 0.0000 0.0000 -70384.9264 0.0000 -70384.9264 -70384.9264 0.0000 -4548.5347 -4578.4824 329585.6008 -4548.5347 -4578.4824 LINE MINIMIZER BRACKET: DX 0.000477912 0.000955824 DU -35.9661 14.3555 DUDX -105301 -45215.5 75342.9 PRESSURE: 346 -4636.72 -228.703 -43.6161 -228.703 -4770.8 109.914 -43.6161 109.914 -4185.78 GPRESSURE: 346 -4656.32 -210.627 -48.4717 -196.432 -4806.7 127.963 -63.4605 105.828 -4206.83 ENERGY: 346 2226.5098 3632.1926 5982.2897 18.2249 -81914.6605 -351.9240 0.0000 0.0000 0.0000 -70407.3676 0.0000 -70407.3676 -70407.3676 0.0000 -4531.0991 -4556.6162 329585.6008 -4531.0991 -4556.6162 LINE MINIMIZER BRACKET: DX 0.000358749 0.000597075 DU -8.08574 22.4412 DUDX -45215.5 -46.1722 75342.9 LINE MINIMIZER REDUCING GRADIENT FROM 169833 TO 169.833 PRESSURE: 347 -4652.01 -236.587 -66.648 -236.587 -4765.64 102.856 -66.648 102.856 -4218.35 GPRESSURE: 347 -4672.06 -225.31 -70.205 -210.721 -4797.49 115.425 -85.8566 99.7026 -4233.33 ENERGY: 347 2211.8564 3618.6567 5981.4443 17.5416 -81933.0219 -360.3762 0.0000 0.0000 0.0000 -70463.8991 0.0000 -70463.8991 -70463.8991 0.0000 -4545.3328 -4567.6255 329585.6008 -4545.3328 -4567.6255 PRESSURE: 348 -4673.86 -243.427 -90.3852 -243.427 -4767.76 95.9859 -90.3852 95.9859 -4257.56 GPRESSURE: 348 -4688.58 -239.41 -93.2647 -224.263 -4790.08 103.679 -109.594 94.6389 -4261.13 ENERGY: 348 2218.4692 3613.9963 5980.9948 17.0961 -81951.5083 -366.8795 0.0000 0.0000 0.0000 -70487.8314 0.0000 -70487.8314 -70487.8314 0.0000 -4566.3929 -4579.9312 329585.6008 -4566.3929 -4579.9312 PRESSURE: 349 -4737.07 -253.593 -139.987 -253.593 -4794.36 83.4783 -139.987 83.4783 -4355.29 GPRESSURE: 349 -4723.33 -265.9 -143.593 -248.869 -4781.13 83.2491 -161.687 88.8505 -4319.8 ENERGY: 349 2296.1840 3631.2271 5981.2213 16.9022 -81988.8372 -373.8750 0.0000 0.0000 0.0000 -70437.1776 0.0000 -70437.1776 -70437.1776 0.0000 -4628.9066 -4608.0878 329585.6008 -4628.9066 -4608.0878 LINE MINIMIZER BRACKET: DX 0.000428573 0.000857146 DU -23.9323 50.6538 DUDX -93902.7 -17622.6 136356 PRESSURE: 350 -4679.81 -244.867 -95.9141 -244.867 -4769.33 94.5081 -95.9141 94.5081 -4267.49 GPRESSURE: 350 -4692.48 -242.591 -98.7311 -227.288 -4788.68 101.164 -115.226 93.7128 -4267.69 TIMING: 350 CPU: 4.00312, 0.00990958/step Wall: 4.00311, 0.00990956/step, 0.0100472 hours remaining, 3549.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 2223.0094 3614.1773 5980.9459 17.0268 -81955.7864 -368.0950 0.0000 0.0000 0.0000 -70488.7220 0.0000 -70488.7220 -70488.7220 0.0000 -4572.2103 -4582.9501 329585.6008 -4572.2103 -4582.9501 LINE MINIMIZER BRACKET: DX 9.84453e-05 0.0007587 DU -0.89068 51.5445 DUDX -17622.6 -42.0756 136356 LINE MINIMIZER REDUCING GRADIENT FROM 146336 TO 146.336 PRESSURE: 351 -4704.86 -220.971 -94.6965 -220.971 -4818.53 96.4715 -94.6965 96.4715 -4285.03 GPRESSURE: 351 -4710.61 -230.602 -100.341 -213.322 -4825.97 100.23 -114.601 96.9733 -4278.12 ENERGY: 351 2211.8443 3604.4034 5979.9102 16.7705 -81975.7439 -375.7650 0.0000 0.0000 0.0000 -70538.5805 0.0000 -70538.5805 -70538.5805 0.0000 -4602.8070 -4604.9037 329585.6008 -4602.8070 -4604.9037 PRESSURE: 352 -4734.96 -196.539 -93.5348 -196.539 -4873.29 98.073 -93.5348 98.073 -4308.59 GPRESSURE: 352 -4728.89 -218.249 -102.2 -198.896 -4864.14 98.9882 -114.284 100.008 -4289.98 ENERGY: 352 2215.6816 3601.5502 5979.2247 16.8319 -81995.6341 -381.8694 0.0000 0.0000 0.0000 -70564.2151 0.0000 -70564.2151 -70564.2151 0.0000 -4638.9466 -4627.6724 329585.6008 -4638.9466 -4627.6724 PRESSURE: 353 -4811.29 -146.042 -91.4607 -146.042 -4999.83 99.8899 -91.4607 99.8899 -4374.95 GPRESSURE: 353 -4766.92 -192.42 -106.837 -168.563 -4943.42 95.2923 -114.803 105.196 -4319.13 ENERGY: 353 2268.3712 3616.6150 5978.8500 17.9085 -82035.8969 -389.4119 0.0000 0.0000 0.0000 -70543.5641 0.0000 -70543.5641 -70543.5641 0.0000 -4728.6881 -4676.4867 329585.6008 -4728.6881 -4676.4867 LINE MINIMIZER BRACKET: DX 0.00042249 0.000844979 DU -25.6346 20.651 DUDX -89349 -32408.2 81392.7 PRESSURE: 354 -4754.63 -182.416 -92.9395 -182.416 -4907.1 98.8135 -92.9395 98.8135 -4324.89 GPRESSURE: 354 -4739.63 -211.092 -103.421 -190.505 -4886.39 98.1355 -114.3 101.639 -4297.55 ENERGY: 354 2224.5823 3603.0226 5978.9868 17.0092 -82007.0876 -384.6530 0.0000 0.0000 0.0000 -70568.1398 0.0000 -70568.1398 -70568.1398 0.0000 -4662.2031 -4641.1926 329585.6008 -4662.2031 -4641.1926 LINE MINIMIZER BRACKET: DX 0.000240856 0.000604123 DU -3.92474 24.5757 DUDX -32408.2 35.1171 81392.7 LINE MINIMIZER REDUCING GRADIENT FROM 140100 TO 140.1 PRESSURE: 355 -4785.35 -188.308 -96.2965 -188.308 -4924.31 89.1139 -96.2965 89.1139 -4362.31 GPRESSURE: 355 -4766.28 -217.916 -103.246 -195.214 -4895.9 90.0855 -107.329 92.9538 -4336.4 ENERGY: 355 2212.2412 3596.2679 5977.6661 17.3037 -82026.5874 -390.1041 0.0000 0.0000 0.0000 -70613.2126 0.0000 -70613.2126 -70613.2126 0.0000 -4690.6578 -4666.1961 329585.6008 -4690.6578 -4666.1961 PRESSURE: 356 -4820.45 -193.951 -99.5699 -193.951 -4946.37 79.1498 -99.5699 79.1498 -4405.74 GPRESSURE: 356 -4792.79 -224.612 -103.567 -199.679 -4905.88 81.6597 -100.874 84.1219 -4376.8 ENERGY: 356 2211.9520 3594.8888 5976.5845 17.7360 -82046.1600 -394.2088 0.0000 0.0000 0.0000 -70639.2076 0.0000 -70639.2076 -70639.2076 0.0000 -4724.1858 -4691.8245 329585.6008 -4724.1858 -4691.8245 PRESSURE: 357 -4904.04 -204.357 -106.257 -204.357 -5004.45 57.9335 -106.257 57.9335 -4510.63 GPRESSURE: 357 -4845.72 -237.471 -106.084 -207.656 -4926.61 63.2525 -89.9018 65.5905 -4462.29 ENERGY: 357 2247.1205 3608.4081 5975.1537 19.0185 -82085.4460 -398.4227 0.0000 0.0000 0.0000 -70634.1679 0.0000 -70634.1679 -70634.1679 0.0000 -4806.3743 -4744.8739 329585.6008 -4806.3743 -4744.8739 LINE MINIMIZER BRACKET: DX 0.000390071 0.000780142 DU -25.995 5.03973 DUDX -91058.5 -42218.8 54958.6 PRESSURE: 358 -4854.44 -198.586 -102.493 -198.586 -4969.17 70.0978 -102.493 70.0978 -4448.23 GPRESSURE: 358 -4815.69 -230.259 -104.395 -203.268 -4914.64 73.8677 -95.8421 76.1588 -4413.06 ENERGY: 358 2221.3800 3598.0751 5975.8430 18.2229 -82063.1108 -396.6884 0.0000 0.0000 0.0000 -70646.2782 0.0000 -70646.2782 -70646.2782 0.0000 -4757.2764 -4714.4602 329585.6008 -4757.2764 -4714.4602 LINE MINIMIZER BRACKET: DX 0.000338306 0.000441836 DU -7.07052 12.1102 DUDX -42218.8 -4.42897 54958.6 LINE MINIMIZER REDUCING GRADIENT FROM 133019 TO 133.019 PRESSURE: 359 -4870.9 -195.747 -98.3594 -195.747 -4978.82 66.6933 -98.3594 66.6933 -4456.49 GPRESSURE: 359 -4829.83 -225.079 -98.5237 -198.635 -4925.34 69.8615 -86.6403 73.4797 -4422.48 ENERGY: 359 2210.0841 3592.3160 5974.6614 18.3608 -82080.2927 -402.5957 0.0000 0.0000 0.0000 -70687.4662 0.0000 -70687.4662 -70687.4662 0.0000 -4768.7395 -4725.8815 329585.6008 -4768.7395 -4725.8815 PRESSURE: 360 -4891.53 -192.544 -94.1716 -192.544 -4992.68 63.6754 -94.1716 63.6754 -4470 GPRESSURE: 360 -4843.98 -219.712 -92.9764 -193.76 -4936.49 66.2539 -77.8257 71.3368 -4433.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2209.3542 3590.9231 5973.6792 18.5756 -82097.4541 -407.3585 0.0000 0.0000 0.0000 -70712.2806 0.0000 -70712.2806 -70712.2806 0.0000 -4784.7395 -4737.8247 329585.6008 -4784.7395 -4737.8247 PRESSURE: 361 -4945.95 -185.348 -85.8153 -185.348 -5033.57 58.6936 -85.8153 58.6936 -4513.14 GPRESSURE: 361 -4873.09 -208.688 -82.9621 -183.588 -4960.71 60.1453 -61.4239 68.4877 -4457.79 ENERGY: 361 2239.3665 3601.2430 5972.3104 19.2558 -82132.1181 -413.5438 0.0000 0.0000 0.0000 -70713.4862 0.0000 -70713.4862 -70713.4862 0.0000 -4830.8859 -4763.8660 329585.6008 -4830.8859 -4763.8660 PRESSURE: 362 -5106.41 -167.081 -68.1206 -167.081 -5167.26 53.0038 -68.1206 53.0038 -4663.81 GPRESSURE: 362 -4934.24 -184.76 -65.8259 -161.034 -5015.88 52.3478 -31.7576 68.2656 -4522.61 ENERGY: 362 2423.9139 3674.2698 5971.9131 21.7743 -82202.0770 -412.9649 0.0000 0.0000 0.0000 -70523.1708 0.0000 -70523.1708 -70523.1708 0.0000 -4979.1598 -4824.2456 329585.6008 -4979.1598 -4824.2456 LINE MINIMIZER BRACKET: DX 0.000741841 0.00148368 DU -1.20559 190.315 DUDX -45132.7 41977.5 214435 PRESSURE: 363 -4917.61 -188.913 -89.8112 -188.913 -5011.66 60.9179 -89.8112 60.9179 -4489.64 GPRESSURE: 363 -4858.98 -214.011 -87.5839 -188.522 -4948.7 62.9057 -69.1015 69.6263 -4445.19 ENERGY: 363 2219.6997 3594.0938 5972.8706 18.8849 -82115.3656 -411.1157 0.0000 0.0000 0.0000 -70720.9322 0.0000 -70720.9322 -70720.9322 0.0000 -4806.3023 -4750.9540 329585.6008 -4806.3023 -4750.9540 LINE MINIMIZER BRACKET: DX 0.000384745 0.000357096 DU -8.65154 7.44595 DUDX -45132.7 133.95 41977.5 PRESSURE: 364 -4914.79 -189.287 -90.2512 -189.287 -5009.58 61.2007 -90.2512 61.2007 -4487.45 GPRESSURE: 364 -4857.46 -214.584 -88.1097 -189.051 -4947.48 63.2475 -69.9583 69.7981 -4443.93 ENERGY: 364 2218.1581 3593.5652 5972.9419 18.8499 -82113.5864 -410.7935 0.0000 0.0000 0.0000 -70720.8648 0.0000 -70720.8648 -70720.8648 0.0000 -4803.9381 -4749.6252 329585.6008 -4803.9381 -4749.6252 LINE MINIMIZER BRACKET: DX 3.84745e-05 0.000357096 DU -0.0673389 7.44595 DUDX -4383.98 133.95 41977.5 PRESSURE: 365 -4917.32 -188.954 -89.8526 -188.954 -5011.45 60.9487 -89.8526 60.9487 -4489.42 GPRESSURE: 365 -4858.82 -214.072 -87.6337 -188.579 -4948.57 62.942 -69.1839 69.6463 -4445.06 ENERGY: 365 2219.5405 3594.0389 5972.8777 18.8814 -82115.1851 -411.0840 0.0000 0.0000 0.0000 -70720.9307 0.0000 -70720.9307 -70720.9307 0.0000 -4806.0607 -4750.8175 329585.6008 -4806.0607 -4750.8175 LINE MINIMIZER BRACKET: DX 3.84745e-06 0.000357096 DU -0.00145182 7.44595 DUDX -317.853 133.95 41977.5 PRESSURE: 366 -4917.57 -188.919 -89.8169 -188.919 -5011.63 60.9214 -89.8169 60.9214 -4489.61 GPRESSURE: 366 -4858.96 -214.02 -87.5907 -188.531 -4948.68 62.9098 -69.1127 69.6284 -4445.17 ENERGY: 366 2219.6788 3594.0866 5972.8715 18.8844 -82115.3432 -411.1115 0.0000 0.0000 0.0000 -70720.9333 0.0000 -70720.9333 -70720.9333 0.0000 -4806.2722 -4750.9377 329585.6008 -4806.2722 -4750.9377 LINE MINIMIZER BRACKET: DX 3.34347e-06 5.03981e-07 DU -0.00263572 0.00118389 DUDX -317.853 74.787 133.95 LINE MINIMIZER REDUCING GRADIENT FROM 120785 TO 120.785 PRESSURE: 367 -4928.36 -202.649 -89.5863 -202.649 -5008.34 44.6909 -89.5863 44.6909 -4486.56 GPRESSURE: 367 -4870.31 -223.356 -87.5459 -197.089 -4953.86 48.3245 -66.2062 55.9089 -4437.37 ENERGY: 367 2214.2843 3587.5768 5971.2056 18.6490 -82150.4576 -422.9679 0.0000 0.0000 0.0000 -70781.7098 0.0000 -70781.7098 -70781.7098 0.0000 -4807.7545 -4753.8496 329585.6008 -4807.7545 -4753.8496 PRESSURE: 368 -4953.75 -214.618 -91.069 -214.618 -5021.15 29.2361 -91.069 29.2361 -4500.06 GPRESSURE: 368 -4882.34 -230.883 -89.0234 -204.03 -4961 34.7853 -65.0408 43.534 -4432.16 ENERGY: 368 2243.2332 3594.8563 5970.3583 19.0322 -82185.6006 -430.7801 0.0000 0.0000 0.0000 -70788.9008 0.0000 -70788.9008 -70788.9008 0.0000 -4824.9869 -4758.4977 329585.6008 -4824.9869 -4758.4977 PRESSURE: 369 -5049.17 -233.634 -99.5283 -233.634 -5096.11 1.34745 -99.5283 1.34745 -4576.78 GPRESSURE: 369 -4909.28 -240.907 -96.816 -213.386 -4981.83 11.3341 -67.9613 23.0252 -4429.93 ENERGY: 369 2404.0724 3651.0737 5971.1112 21.7429 -82256.2802 -434.6134 0.0000 0.0000 0.0000 -70642.8934 0.0000 -70642.8934 -70642.8934 0.0000 -4907.3554 -4773.6792 329585.6008 -4907.3554 -4773.6792 LINE MINIMIZER BRACKET: DX 0.00072336 0.00144672 DU -7.19097 146.007 DUDX -46825.1 27058 174914 PRESSURE: 370 -4942.74 -210.419 -90.3424 -210.419 -5014.46 34.7768 -90.3424 34.7768 -4493.14 GPRESSURE: 370 -4877.82 -228.314 -88.3232 -201.655 -4958.03 39.598 -65.2851 47.8925 -4433.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2228.6670 3590.5900 5970.5731 18.8194 -82172.6834 -428.3854 0.0000 0.0000 0.0000 -70792.4193 0.0000 -70792.4193 -70792.4193 0.0000 -4816.7781 -4756.5140 329585.6008 -4816.7781 -4756.5140 LINE MINIMIZER BRACKET: DX 0.000458858 0.000264502 DU -10.7094 3.51846 DUDX -46825.1 45.827 27058 LINE MINIMIZER REDUCING GRADIENT FROM 114614 TO 114.614 PRESSURE: 371 -4924.08 -212.682 -85.2847 -212.682 -4996.88 27.3215 -85.2847 27.3215 -4524.49 GPRESSURE: 371 -4875.27 -230.044 -85.7446 -205.115 -4955.86 30.3496 -64.0802 35.2783 -4475.62 ENERGY: 371 2220.3107 3585.3321 5968.6208 17.9157 -82208.8851 -433.4533 0.0000 0.0000 0.0000 -70850.1592 0.0000 -70850.1592 -70850.1592 0.0000 -4815.1510 -4768.9199 329585.6008 -4815.1510 -4768.9199 PRESSURE: 372 -4919.95 -213.726 -80.9732 -213.726 -4992.48 20.2958 -80.9732 20.2958 -4570.01 GPRESSURE: 372 -4874.38 -230.925 -84.1107 -207.658 -4954.55 22.021 -63.978 23.6419 -4519.23 ENERGY: 372 2239.4209 3591.4473 5967.3217 17.6891 -82245.2447 -435.3244 0.0000 0.0000 0.0000 -70864.6901 0.0000 -70864.6901 -70864.6901 0.0000 -4827.4790 -4782.7218 329585.6008 -4827.4790 -4782.7218 PRESSURE: 373 -4955.81 -211.842 -74.3499 -211.842 -5023.78 7.79236 -74.3499 7.79236 -4703.53 GPRESSURE: 373 -4878.1 -229.794 -83.3961 -209.559 -4955.24 8.40787 -66.7312 3.56965 -4611.65 ENERGY: 373 2360.6110 3637.4351 5966.7309 19.2119 -82318.5592 -429.6858 0.0000 0.0000 0.0000 -70764.2561 0.0000 -70764.2561 -70764.2561 0.0000 -4894.3723 -4814.9952 329585.6008 -4894.3723 -4814.9952 LINE MINIMIZER BRACKET: DX 0.000691261 0.00138252 DU -14.5309 100.434 DUDX -52146.3 10220.2 135177 PRESSURE: 374 -4919.61 -213.648 -81.6323 -213.648 -4992.19 21.4395 -81.6323 21.4395 -4561.57 GPRESSURE: 374 -4874.39 -230.851 -84.3159 -207.314 -4954.6 23.3438 -63.9267 25.5033 -4511.96 ENERGY: 374 2234.4116 3589.6725 5967.4890 17.6806 -82239.2440 -435.2341 0.0000 0.0000 0.0000 -70865.2243 0.0000 -70865.2243 -70865.2243 0.0000 -4824.4552 -4780.3149 329585.6008 -4824.4552 -4780.3149 LINE MINIMIZER BRACKET: DX 0.000578191 0.00011307 DU -15.0651 0.534189 DUDX -52146.3 20.2639 10220.2 LINE MINIMIZER REDUCING GRADIENT FROM 121551 TO 121.551 PRESSURE: 375 -4942.59 -222.093 -85.9688 -222.093 -4982.79 29.4306 -85.9688 29.4306 -4542.16 GPRESSURE: 375 -4915.69 -237.963 -92.7391 -216.811 -4970.1 30.7867 -74.2373 30.7082 -4510.09 ENERGY: 375 2224.5836 3585.2437 5965.4672 17.0304 -82272.1879 -436.1068 0.0000 0.0000 0.0000 -70915.9698 0.0000 -70915.9698 -70915.9698 0.0000 -4822.5137 -4798.6280 329585.6008 -4822.5137 -4798.6280 PRESSURE: 376 -4981.55 -227.848 -90.997 -227.848 -4988.34 37.8754 -90.997 37.8754 -4538.15 GPRESSURE: 376 -4960.1 -243.043 -101.998 -224.084 -4988.5 38.9744 -85.606 36.6418 -4511.78 ENERGY: 376 2251.1391 3594.0346 5963.8710 16.6537 -82305.4146 -433.9405 0.0000 0.0000 0.0000 -70913.6566 0.0000 -70913.6566 -70913.6566 0.0000 -4836.0162 -4820.1245 329585.6008 -4836.0162 -4820.1245 LINE MINIMIZER BRACKET: DX 0.000634591 0.000634591 DU -50.7456 2.3132 DUDX -121551 -38162 45536.7 PRESSURE: 377 -4958.35 -225.069 -88.168 -225.069 -4983.49 33.2112 -88.168 33.2112 -4538.5 GPRESSURE: 377 -4935.54 -240.545 -96.8486 -220.42 -4978.15 34.4115 -79.2854 33.3128 -4510.5 ENERGY: 377 2232.1772 3587.6170 5964.6852 16.8249 -82287.3333 -435.4952 0.0000 0.0000 0.0000 -70921.5243 0.0000 -70921.5243 -70921.5243 0.0000 -4826.7784 -4808.0614 329585.6008 -4826.7784 -4808.0614 LINE MINIMIZER BRACKET: DX 0.00028963 0.000344961 DU -5.55444 7.86764 DUDX -38162 -3.85907 45536.7 LINE MINIMIZER REDUCING GRADIENT FROM 111889 TO 111.889 PRESSURE: 378 -4946.93 -228.771 -79.799 -228.771 -4980.7 29.8798 -79.799 29.8798 -4550.23 GPRESSURE: 378 -4932.17 -241.735 -88.9253 -220.475 -4987.02 32.1374 -71.2362 31.2155 -4525.79 ENERGY: 378 2223.9008 3582.0221 5963.3267 16.4194 -82302.9353 -434.4071 0.0000 0.0000 0.0000 -70951.6733 0.0000 -70951.6733 -70951.6733 0.0000 -4825.9530 -4814.9925 329585.6008 -4825.9530 -4814.9925 PRESSURE: 379 -4938.67 -232.187 -71.5301 -232.187 -4981.78 26.531 -71.5301 26.531 -4565.11 GPRESSURE: 379 -4928.96 -242.809 -81.0855 -220.41 -4996.8 29.8578 -63.3435 29.1149 -4541.36 ENERGY: 379 2222.3280 3579.3547 5962.0869 16.1126 -82318.6621 -432.6115 0.0000 0.0000 0.0000 -70971.3915 0.0000 -70971.3915 -70971.3915 0.0000 -4828.5225 -4822.3720 329585.6008 -4828.5225 -4822.3720 PRESSURE: 380 -4931.92 -237.786 -55.1515 -237.786 -4995.41 20.2417 -55.1515 20.2417 -4603.74 GPRESSURE: 380 -4923.21 -244.264 -65.5429 -219.578 -5018.96 25.7481 -47.8326 25.3825 -4572.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2239.4545 3582.7425 5959.9662 15.7940 -82350.3493 -426.8960 0.0000 0.0000 0.0000 -70979.2882 0.0000 -70979.2882 -70979.2882 0.0000 -4843.6893 -4838.3064 329585.6008 -4843.6893 -4838.3064 PRESSURE: 381 -4957.2 -244.347 -23.3567 -244.347 -5068.97 9.01403 -23.3567 9.01403 -4717.79 GPRESSURE: 381 -4914.02 -244.921 -35.1477 -215.484 -5073.94 19.1663 -18.0284 19.4365 -4637.84 ENERGY: 381 2356.0205 3623.9416 5957.1605 16.3333 -82415.1305 -406.8269 0.0000 0.0000 0.0000 -70868.5015 0.0000 -70868.5015 -70868.5015 0.0000 -4914.6516 -4875.2668 329585.6008 -4914.6516 -4875.2668 LINE MINIMIZER BRACKET: DX 0.000632797 0.00126559 DU -7.89669 110.787 DUDX -45821 20589.7 154704 PRESSURE: 382 -4932.68 -236.224 -60.1952 -236.224 -4989.49 22.1231 -60.1952 22.1231 -4590.38 GPRESSURE: 382 -4924.96 -243.911 -70.3311 -219.94 -5011.66 26.9396 -52.5929 26.4624 -4562.86 ENERGY: 382 2231.2109 3580.4464 5960.5748 15.8510 -82340.4338 -428.9798 0.0000 0.0000 0.0000 -70981.3304 0.0000 -70981.3304 -70981.3304 0.0000 -4837.5138 -4833.1580 329585.6008 -4837.5138 -4833.1580 LINE MINIMIZER BRACKET: DX 0.000435796 0.000197001 DU -9.9389 2.04222 DUDX -45821 -126.477 20589.7 PRESSURE: 383 -4932.58 -236.39 -59.6933 -236.39 -4990.04 21.9138 -59.6933 21.9138 -4591.69 GPRESSURE: 383 -4924.81 -243.95 -69.8554 -219.911 -5012.4 26.7985 -52.1183 26.3328 -4563.88 ENERGY: 383 2231.9165 3580.6257 5960.5118 15.8436 -82341.4503 -428.7838 0.0000 0.0000 0.0000 -70981.3365 0.0000 -70981.3365 -70981.3365 0.0000 -4838.1039 -4833.6970 329585.6008 -4838.1039 -4833.6970 LINE MINIMIZER BRACKET: DX 1.97001e-05 0.0001773 DU -0.00615059 2.04837 DUDX -126.477 1943.16 20589.7 PRESSURE: 384 -4932.62 -236.32 -59.9109 -236.32 -4989.81 21.997 -59.9109 21.997 -4591.13 GPRESSURE: 384 -4924.87 -243.934 -70.0625 -219.926 -5012.09 26.8526 -52.324 26.3811 -4563.45 ENERGY: 384 2231.6093 3580.5471 5960.5389 15.8468 -82341.0170 -428.8686 0.0000 0.0000 0.0000 -70981.3435 0.0000 -70981.3435 -70981.3435 0.0000 -4837.8536 -4833.4702 329585.6008 -4837.8536 -4833.4702 LINE MINIMIZER BRACKET: DX 1.12136e-05 8.48649e-06 DU -0.0131437 0.00699308 DUDX -126.477 1051.49 1943.16 PRESSURE: 385 -4932.63 -236.294 -59.9777 -236.294 -4989.73 22.0329 -59.9777 22.0329 -4590.95 GPRESSURE: 385 -4924.89 -243.926 -70.1252 -219.926 -5011.99 26.8797 -52.3872 26.4067 -4563.3 ENERGY: 385 2231.5144 3580.5230 5960.5473 15.8478 -82340.8775 -428.8949 0.0000 0.0000 0.0000 -70981.3400 0.0000 -70981.3400 -70981.3400 0.0000 -4837.7709 -4833.3942 329585.6008 -4837.7709 -4833.3942 LINE MINIMIZER BRACKET: DX 2.65131e-06 8.48649e-06 DU -0.00351517 0.00699308 DUDX 772.935 1051.49 1943.16 PRESSURE: 386 -4932.62 -236.32 -59.9109 -236.32 -4989.81 21.997 -59.9109 21.997 -4591.13 GPRESSURE: 386 -4924.87 -243.934 -70.0625 -219.926 -5012.09 26.8526 -52.324 26.3811 -4563.45 ENERGY: 386 2231.6093 3580.5471 5960.5389 15.8468 -82341.0170 -428.8686 0.0000 0.0000 0.0000 -70981.3435 0.0000 -70981.3435 -70981.3435 0.0000 -4837.8536 -4833.4702 329585.6008 -4837.8536 -4833.4702 LINE MINIMIZER REDUCING GRADIENT FROM 94945.4 TO 94.9454 PRESSURE: 387 -4961.28 -240.212 -62.1851 -240.212 -4999.16 25.6026 -62.1851 25.6026 -4616.32 GPRESSURE: 387 -4949.33 -246.864 -70.0233 -218.356 -5015.89 34.4862 -55.681 34.2572 -4594.77 ENERGY: 387 2222.3072 3576.1511 5958.1712 16.0562 -82373.0782 -425.4896 0.0000 0.0000 0.0000 -71025.8822 0.0000 -71025.8822 -71025.8822 0.0000 -4858.9202 -4853.3291 329585.6008 -4858.9202 -4853.3291 PRESSURE: 388 -5000.44 -243.085 -64.0797 -243.085 -5019.58 29.4338 -64.0797 29.4338 -4653.11 GPRESSURE: 388 -4974.74 -248.81 -70.0652 -215.889 -5020.57 42.8361 -59.0742 42.7533 -4627.9 ENERGY: 388 2234.9351 3580.4615 5956.2128 16.6587 -82405.4953 -419.8287 0.0000 0.0000 0.0000 -71037.0559 0.0000 -71037.0559 -71037.0559 0.0000 -4891.0457 -4874.4048 329585.6008 -4891.0457 -4874.4048 PRESSURE: 389 -5111.39 -245.558 -66.8698 -245.558 -5093.24 38.1948 -66.8698 38.1948 -4761.74 GPRESSURE: 389 -5029.61 -249.528 -70.3168 -208.103 -5031.97 62.2292 -65.9194 61.9674 -4699.78 ENERGY: 389 2326.5093 3615.1895 5953.5120 19.1548 -82471.6788 -401.6165 0.0000 0.0000 0.0000 -70958.9297 0.0000 -70958.9297 -70958.9297 0.0000 -4988.7908 -4920.4503 329585.6008 -4988.7908 -4920.4503 LINE MINIMIZER BRACKET: DX 0.000644633 0.00128927 DU -11.1737 78.1262 DUDX -43363.3 8437.64 112888 PRESSURE: 390 -4993.28 -242.713 -63.7971 -242.713 -5015.49 28.811 -63.7971 28.811 -4646.28 GPRESSURE: 390 -4970.48 -248.588 -70.0577 -216.382 -5019.75 41.4381 -58.522 41.339 -4622.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2231.3616 3579.1598 5956.5054 16.5321 -82400.1515 -420.9116 0.0000 0.0000 0.0000 -71037.5041 0.0000 -71037.5041 -71037.5041 0.0000 -4885.0146 -4870.8559 329585.6008 -4885.0146 -4870.8559 LINE MINIMIZER BRACKET: DX 0.000539104 0.000105529 DU -11.622 0.448211 DUDX -43363.3 -59.1057 8437.64 LINE MINIMIZER REDUCING GRADIENT FROM 91761.4 TO 91.7614 PRESSURE: 391 -5008.94 -240.801 -57.6366 -240.801 -5043.48 27.5402 -57.6366 27.5402 -4620.97 GPRESSURE: 391 -4983.22 -251.592 -63.1075 -220.077 -5040.47 41.6871 -53.0602 42.4592 -4604.97 ENERGY: 391 2226.7664 3573.8089 5954.5064 16.5736 -82432.3493 -418.5849 0.0000 0.0000 0.0000 -71079.2788 0.0000 -71079.2788 -71079.2788 0.0000 -4891.1293 -4876.2235 329585.6008 -4891.1293 -4876.2235 PRESSURE: 392 -5033.85 -237.884 -51.4471 -237.884 -5081.1 26.2275 -51.4471 26.2275 -4607.74 GPRESSURE: 392 -4996.23 -253.728 -56.6806 -222.915 -5062.33 42.1785 -48.0145 43.794 -4590.71 ENERGY: 392 2242.1607 3576.5894 5952.8501 16.8356 -82465.1217 -414.3879 0.0000 0.0000 0.0000 -71091.0738 0.0000 -71091.0738 -71091.0738 0.0000 -4907.5642 -4883.0915 329585.6008 -4907.5642 -4883.0915 PRESSURE: 393 -5110.77 -229.461 -39.0953 -229.461 -5185.12 23.4574 -39.0953 23.4574 -4617.01 GPRESSURE: 393 -5022.52 -255.773 -45.5623 -226.498 -5109.22 44.0232 -39.368 47.1618 -4570.86 ENERGY: 393 2333.2848 3606.2208 5950.5518 18.0192 -82532.0028 -400.3951 0.0000 0.0000 0.0000 -71024.3213 0.0000 -71024.3213 -71024.3213 0.0000 -4970.9679 -4900.8659 329585.6008 -4970.9679 -4900.8659 LINE MINIMIZER BRACKET: DX 0.000619465 0.00123893 DU -11.7949 66.7524 DUDX -43241.1 5258.69 102318 PRESSURE: 394 -5030.71 -238.242 -52.126 -238.242 -5076.54 26.3618 -52.126 26.3618 -4608.6 GPRESSURE: 394 -4994.81 -253.534 -57.3595 -222.643 -5059.89 42.1034 -48.5471 43.63 -4592.11 ENERGY: 394 2239.5279 3575.8986 5953.0129 16.7966 -82461.5434 -414.9321 0.0000 0.0000 0.0000 -71091.2395 0.0000 -71091.2395 -71091.2395 0.0000 -4905.2825 -4882.2717 329585.6008 -4905.2825 -4882.2717 LINE MINIMIZER BRACKET: DX 0.000552435 6.70305e-05 DU -11.9606 0.165681 DUDX -43241.1 10.8399 5258.69 LINE MINIMIZER REDUCING GRADIENT FROM 101567 TO 101.567 PRESSURE: 395 -5036.8 -231.368 -53.174 -231.368 -5090.9 28.4603 -53.174 28.4603 -4643.19 GPRESSURE: 395 -5001.69 -252.735 -57.5747 -221.81 -5070.93 38.6171 -47.4758 42.3923 -4612.88 ENERGY: 395 2229.5795 3572.8800 5950.9189 16.9733 -82494.0720 -410.8302 0.0000 0.0000 0.0000 -71134.5506 0.0000 -71134.5506 -71134.5506 0.0000 -4923.6295 -4895.1657 329585.6008 -4923.6295 -4895.1657 PRESSURE: 396 -5052.87 -224.162 -53.7879 -224.162 -5115.08 30.5817 -53.7879 30.5817 -4689.3 GPRESSURE: 396 -5008.92 -251.728 -57.6198 -220.781 -5082.93 35.6425 -46.3165 41.6394 -4636.32 ENERGY: 396 2237.2548 3578.0343 5949.1552 17.4317 -82527.3054 -404.7463 0.0000 0.0000 0.0000 -71150.1758 0.0000 -71150.1758 -71150.1758 0.0000 -4952.4185 -4909.3900 329585.6008 -4952.4185 -4909.3900 PRESSURE: 397 -5115.36 -208.653 -53.5478 -208.653 -5192.54 34.859 -53.5478 34.859 -4815.87 GPRESSURE: 397 -5025 -248.933 -57.0067 -218.09 -5109.34 31.2524 -43.6891 41.5444 -4690.97 ENERGY: 397 2305.4135 3613.0562 5946.6380 19.3046 -82595.8385 -386.6437 0.0000 0.0000 0.0000 -71098.0699 0.0000 -71098.0699 -71098.0699 0.0000 -5041.2569 -4941.7683 329585.6008 -5041.2569 -4941.7683 LINE MINIMIZER BRACKET: DX 0.000563639 0.00112728 DU -15.6252 52.1059 DUDX -52384.1 -3143.21 95762.8 PRESSURE: 398 -5057.38 -222.688 -53.8382 -222.688 -5121.05 30.981 -53.8382 30.981 -4699.87 GPRESSURE: 398 -5010.51 -251.51 -57.5866 -220.558 -5085.41 35.084 -46.0552 41.5246 -4641.28 ENERGY: 398 2240.9025 3580.0504 5948.8425 17.5595 -82534.0401 -403.2926 0.0000 0.0000 0.0000 -71149.9778 0.0000 -71149.9778 -71149.9778 0.0000 -4959.4337 -4912.3978 329585.6008 -4959.4337 -4912.3978 LINE MINIMIZER BRACKET: DX 0.000563639 0.000112728 DU -15.6252 0.19801 DUDX -52384.1 -3143.21 6717.33 PRESSURE: 399 -5054.28 -223.671 -53.8058 -223.671 -5116.95 30.7062 -53.8058 30.7062 -4692.63 GPRESSURE: 399 -5009.43 -251.64 -57.61 -220.69 -5083.72 35.4568 -46.2338 41.5964 -4637.89 ENERGY: 399 2238.3481 3578.6451 5949.0534 17.4714 -82529.4580 -404.2886 0.0000 0.0000 0.0000 -71150.2287 0.0000 -71150.2287 -71150.2287 0.0000 -4954.6178 -4910.3431 329585.6008 -4954.6178 -4910.3431 LINE MINIMIZER BRACKET: DX 3.61578e-05 7.657e-05 DU -0.0528531 0.250863 DUDX -3143.21 19.4417 6717.33 LINE MINIMIZER REDUCING GRADIENT FROM 97032 TO 97.032 PRESSURE: 400 -5063.41 -227.601 -60.9247 -227.601 -5126.47 31.6901 -60.9247 31.6901 -4667.72 GPRESSURE: 400 -5017.68 -252.231 -60.8912 -221.876 -5086.45 31.8146 -52.5992 42.4247 -4622.4 TIMING: 400 CPU: 4.49525, 0.00984276/step Wall: 4.49525, 0.00984278/step, 0.00984278 hours remaining, 3549.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 2231.8910 3576.1684 5947.2246 16.8348 -82564.1413 -399.5836 0.0000 0.0000 0.0000 -71191.6061 0.0000 -71191.6061 -71191.6061 0.0000 -4952.5349 -4908.8452 329585.6008 -4952.5349 -4908.8452 PRESSURE: 401 -5082.29 -230.276 -68.2367 -230.276 -5144.89 32.8793 -68.2367 32.8793 -4653.89 GPRESSURE: 401 -5027.01 -252.145 -64.1613 -222.41 -5089.77 28.573 -59.0062 43.5455 -4609.75 ENERGY: 401 2242.6003 3580.6900 5945.6874 16.5653 -82599.6216 -393.1921 0.0000 0.0000 0.0000 -71207.2707 0.0000 -71207.2707 -71207.2707 0.0000 -4960.3564 -4908.8434 329585.6008 -4960.3564 -4908.8434 PRESSURE: 402 -5149.06 -232.029 -83.5571 -232.029 -5208.44 35.6407 -83.5571 35.6407 -4659 GPRESSURE: 402 -5048.67 -250.16 -70.8295 -221.752 -5098.13 23.1208 -72.0659 46.4593 -4592.5 ENERGY: 402 2315.3448 3610.6679 5943.4524 17.0228 -82672.8226 -375.3338 0.0000 0.0000 0.0000 -71161.6686 0.0000 -71161.6686 -71161.6686 0.0000 -5005.4983 -4913.1004 329585.6008 -5005.4983 -4913.1004 LINE MINIMIZER BRACKET: DX 0.000559307 0.00111861 DU -15.6647 45.6021 DUDX -50893.6 -4949.26 86524.2 PRESSURE: 403 -5087.22 -230.699 -69.7298 -230.699 -5149.56 33.1505 -69.7298 33.1505 -4652.39 GPRESSURE: 403 -5028.98 -252.088 -64.8219 -222.478 -5090.43 27.9842 -60.2986 43.8137 -4607.49 ENERGY: 403 2246.7978 3582.4329 5945.4141 16.5530 -82606.7681 -391.7115 0.0000 0.0000 0.0000 -71207.2818 0.0000 -71207.2818 -71207.2818 0.0000 -4963.0557 -4908.9681 329585.6008 -4963.0557 -4908.9681 LINE MINIMIZER BRACKET: DX 0.000111861 0.00100675 DU -0.0110594 45.6132 DUDX -4949.26 4220.28 86524.2 PRESSURE: 404 -5084.76 -230.51 -69.0082 -230.51 -5147.21 33.0143 -69.0082 33.0143 -4653.04 GPRESSURE: 404 -5028.01 -252.13 -64.5067 -222.459 -5090.08 28.2658 -59.6766 43.6792 -4608.56 ENERGY: 404 2244.6616 3581.5465 5945.5462 16.5573 -82603.2577 -392.4433 0.0000 0.0000 0.0000 -71207.3894 0.0000 -71207.3894 -71207.3894 0.0000 -4961.6699 -4908.8822 329585.6008 -4961.6699 -4908.8822 LINE MINIMIZER BRACKET: DX 5.72109e-05 5.46504e-05 DU -0.118623 0.107563 DUDX -4949.26 -258.931 4220.28 PRESSURE: 405 -5085.01 -230.527 -69.08 -230.527 -5147.45 33.0305 -69.08 33.0305 -4652.98 GPRESSURE: 405 -5028.11 -252.124 -64.5381 -222.459 -5090.12 28.2405 -59.7384 43.6952 -4608.46 ENERGY: 405 2244.8679 3581.6321 5945.5329 16.5567 -82603.6141 -392.3708 0.0000 0.0000 0.0000 -71207.3954 0.0000 -71207.3954 -71207.3954 0.0000 -4961.8109 -4908.8968 329585.6008 -4961.8109 -4908.8968 LINE MINIMIZER BRACKET: DX 5.46504e-06 4.91853e-05 DU -0.00599316 0.113557 DUDX -258.931 189.137 4220.28 PRESSURE: 406 -5084.97 -230.523 -69.0706 -230.523 -5147.43 33.0298 -69.0706 33.0298 -4652.98 GPRESSURE: 406 -5028.09 -252.122 -64.5328 -222.457 -5090.12 28.2441 -59.7301 43.6947 -4608.46 ENERGY: 406 2244.8472 3581.6235 5945.5342 16.5568 -82603.5765 -392.3781 0.0000 0.0000 0.0000 -71207.3928 0.0000 -71207.3928 -71207.3928 0.0000 -4961.7944 -4908.8930 329585.6008 -4961.7944 -4908.8930 LINE MINIMIZER BRACKET: DX 5.46504e-07 4.91853e-05 DU -0.0025194 0.113557 DUDX 144.293 189.137 4220.28 PRESSURE: 407 -5085.01 -230.527 -69.08 -230.527 -5147.45 33.0305 -69.08 33.0305 -4652.98 GPRESSURE: 407 -5028.11 -252.124 -64.5381 -222.459 -5090.12 28.2405 -59.7384 43.6952 -4608.46 ENERGY: 407 2244.8679 3581.6321 5945.5329 16.5567 -82603.6141 -392.3708 0.0000 0.0000 0.0000 -71207.3954 0.0000 -71207.3954 -71207.3954 0.0000 -4961.8109 -4908.8968 329585.6008 -4961.8109 -4908.8968 LINE MINIMIZER REDUCING GRADIENT FROM 101585 TO 101.585 PRESSURE: 408 -5083.3 -226.001 -70.099 -226.001 -5161.84 38.3045 -70.099 38.3045 -4646.03 GPRESSURE: 408 -5032.57 -246.393 -64.7519 -218.432 -5101.23 34.5336 -64.4688 47.3647 -4616.69 ENERGY: 408 2237.6247 3583.6120 5943.1560 15.9824 -82643.8556 -385.0596 0.0000 0.0000 0.0000 -71248.5400 0.0000 -71248.5400 -71248.5400 0.0000 -4963.7239 -4916.8304 329585.6008 -4963.7239 -4916.8304 PRESSURE: 409 -5091.53 -220.63 -71.1932 -220.63 -5185.62 43.7395 -71.1932 43.7395 -4650.24 GPRESSURE: 409 -5038.31 -240.237 -65.3011 -213.841 -5113.3 41.2676 -69.6097 51.5239 -4627.75 ENERGY: 409 2247.0067 3592.1446 5941.0107 15.7715 -82685.0814 -376.1521 0.0000 0.0000 0.0000 -71265.2999 0.0000 -71265.2999 -71265.2999 0.0000 -4975.7998 -4926.4540 329585.6008 -4975.7998 -4926.4540 PRESSURE: 410 -5137.42 -207.598 -73.8403 -207.598 -5260.76 54.7617 -73.8403 54.7617 -4690.8 GPRESSURE: 410 -5053.37 -226.786 -67.543 -203.231 -5139.68 55.6793 -81.2416 60.869 -4657.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2315.9388 3628.9057 5937.4412 16.4052 -82769.8429 -353.5066 0.0000 0.0000 0.0000 -71224.6586 0.0000 -71224.6586 -71224.6586 0.0000 -5029.6611 -4950.0636 329585.6008 -5029.6611 -4950.0636 LINE MINIMIZER BRACKET: DX 0.000526147 0.00105229 DU -16.7599 40.6414 DUDX -54984.5 -8253.43 85804.2 PRESSURE: 411 -5094.39 -219.445 -71.4454 -219.445 -5191.45 44.8032 -71.4454 44.8032 -4652.37 GPRESSURE: 411 -5039.64 -238.944 -65.4704 -212.845 -5115.77 42.624 -70.7088 52.3647 -4630.25 ENERGY: 411 2250.8839 3594.6384 5940.6100 15.7722 -82693.4184 -374.1786 0.0000 0.0000 0.0000 -71265.6925 0.0000 -71265.6925 -71265.6925 0.0000 -4979.4032 -4928.5544 329585.6008 -4979.4032 -4928.5544 LINE MINIMIZER BRACKET: DX 0.000105229 0.000947065 DU -0.392545 41.0339 DUDX -8253.43 1112.91 85804.2 PRESSURE: 412 -5094.03 -219.603 -71.423 -219.603 -5190.76 44.6898 -71.423 44.6898 -4652.09 GPRESSURE: 412 -5039.47 -239.115 -65.4578 -212.98 -5115.48 42.4766 -70.5892 52.2749 -4629.95 ENERGY: 412 2250.4045 3594.3386 5940.6555 15.7714 -82692.4514 -374.4086 0.0000 0.0000 0.0000 -71265.6900 0.0000 -71265.6900 -71265.6900 0.0000 -4978.9602 -4928.3011 329585.6008 -4978.9602 -4928.3011 LINE MINIMIZER BRACKET: DX 1.209e-05 0.000947065 DU -0.00251036 41.0339 DUDX 36.3592 1112.91 85804.2 PRESSURE: 413 -5094.39 -219.445 -71.4454 -219.445 -5191.45 44.8032 -71.4454 44.8032 -4652.37 GPRESSURE: 413 -5039.64 -238.944 -65.4705 -212.845 -5115.77 42.624 -70.7088 52.3647 -4630.25 ENERGY: 413 2250.8839 3594.6384 5940.6100 15.7722 -82693.4185 -374.1786 0.0000 0.0000 0.0000 -71265.6925 0.0000 -71265.6925 -71265.6925 0.0000 -4979.4032 -4928.5544 329585.6008 -4979.4032 -4928.5544 LINE MINIMIZER REDUCING GRADIENT FROM 102070 TO 102.07 PRESSURE: 414 -5091.67 -225.943 -66.4947 -225.943 -5186.42 44.714 -66.4947 44.714 -4663.87 GPRESSURE: 414 -5052.82 -246.102 -64.5626 -222.18 -5121.19 43.111 -72.3474 49.0852 -4652.26 ENERGY: 414 2243.1652 3596.8498 5938.1901 15.1324 -82736.7037 -365.3482 0.0000 0.0000 0.0000 -71308.7143 0.0000 -71308.7143 -71308.7143 0.0000 -4980.6509 -4942.0868 329585.6008 -4980.6509 -4942.0868 PRESSURE: 415 -5097.49 -232.192 -61.5188 -232.192 -5190.4 44.5909 -61.5188 44.5909 -4684.52 GPRESSURE: 415 -5066.56 -253.202 -63.8331 -231.416 -5127.33 43.8179 -74.1031 46.1343 -4674.89 ENERGY: 415 2246.4023 3604.6117 5936.0349 14.7596 -82780.8480 -354.9266 0.0000 0.0000 0.0000 -71333.9661 0.0000 -71333.9661 -71333.9661 0.0000 -4990.8047 -4956.2608 329585.6008 -4990.8047 -4956.2608 PRESSURE: 416 -5134.95 -244.018 -51.1273 -244.018 -5225.71 44.6499 -51.1273 44.6499 -4753.16 GPRESSURE: 416 -5095.93 -267.317 -62.517 -249.629 -5142.02 46.1116 -77.6329 41.4062 -4722.34 ENERGY: 416 2285.7893 3636.8654 5932.5444 14.8257 -82871.8297 -329.2979 0.0000 0.0000 0.0000 -71331.1028 0.0000 -71331.1028 -71331.1028 0.0000 -5037.9417 -4986.7625 329585.6008 -5037.9417 -4986.7625 LINE MINIMIZER BRACKET: DX 0.000508189 0.00101638 DU -25.2518 2.86334 DUDX -67137.1 -32170.2 38114.9 PRESSURE: 417 -5110.51 -237.817 -56.7376 -237.817 -5202.1 44.5637 -56.7376 44.5637 -4711.72 GPRESSURE: 417 -5079.82 -259.784 -63.1247 -239.901 -5133.68 44.7414 -75.6481 43.7752 -4696.49 ENERGY: 417 2259.0517 3616.6642 5934.2924 14.6546 -82822.2922 -343.9406 0.0000 0.0000 0.0000 -71341.5698 0.0000 -71341.5698 -71341.5698 0.0000 -5008.1101 -4969.9957 329585.6008 -5008.1101 -4969.9957 LINE MINIMIZER BRACKET: DX 0.00046727 0.000549109 DU -7.60369 10.467 DUDX -32170.2 65.135 38114.9 LINE MINIMIZER REDUCING GRADIENT FROM 121512 TO 121.512 PRESSURE: 418 -5101.64 -239.413 -52.38 -239.413 -5183.82 32.3812 -52.38 32.3812 -4691.52 GPRESSURE: 418 -5078.04 -259.252 -58.6279 -242.011 -5124.06 34.3237 -72.3651 30.8876 -4684.13 ENERGY: 418 2252.7460 3616.1585 5931.6505 14.1822 -82870.1358 -330.5131 0.0000 0.0000 0.0000 -71385.9118 0.0000 -71385.9118 -71385.9118 0.0000 -4992.3293 -4962.0753 329585.6008 -4992.3293 -4962.0753 PRESSURE: 419 -5102.85 -240.537 -47.9647 -240.537 -5176.08 20.398 -47.9647 20.398 -4682.07 GPRESSURE: 419 -5077.41 -258.449 -54.1219 -243.857 -5115.96 24.198 -69.0019 18.3268 -4673.29 ENERGY: 419 2261.3115 3621.5478 5929.3224 14.2215 -82919.0507 -315.3707 0.0000 0.0000 0.0000 -71408.0182 0.0000 -71408.0182 -71408.0182 0.0000 -4987.0018 -4955.5519 329585.6008 -4987.0018 -4955.5519 PRESSURE: 420 -5135.62 -241.554 -38.447 -241.554 -5191.77 -2.70676 -38.447 -2.70676 -4695.02 GPRESSURE: 420 -5079.62 -256.253 -44.6081 -247.017 -5103.86 4.94185 -61.511 -5.71554 -4655.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2322.7596 3650.0155 5925.5787 15.7469 -83020.0643 -279.7431 0.0000 0.0000 0.0000 -71385.7067 0.0000 -71385.7067 -71385.7067 0.0000 -5007.4668 -4946.4491 329585.6008 -5007.4668 -4946.4491 LINE MINIMIZER BRACKET: DX 0.000456793 0.000913585 DU -22.1064 22.3115 DUDX -72695.1 -24050.2 73022 PRESSURE: 421 -5107.25 -240.949 -45.7586 -240.949 -5176.08 14.5159 -45.7586 14.5159 -4681.32 GPRESSURE: 421 -5077.57 -257.987 -51.8943 -244.718 -5112.43 19.2619 -67.3107 12.1829 -4668.43 ENERGY: 421 2271.0554 3626.4105 5928.2818 14.4238 -82943.7104 -307.2070 0.0000 0.0000 0.0000 -71410.7460 0.0000 -71410.7460 -71410.7460 0.0000 -4988.2141 -4952.8103 329585.6008 -4988.2141 -4952.8103 LINE MINIMIZER BRACKET: DX 0.000226645 0.00068694 DU -2.72779 25.0393 DUDX -24050.2 44.3725 73022 LINE MINIMIZER REDUCING GRADIENT FROM 136023 TO 136.023 PRESSURE: 422 -5097.46 -245.08 -50.2981 -245.08 -5181.6 25.4111 -50.2981 25.4111 -4711.58 GPRESSURE: 422 -5069.19 -256.985 -55.8201 -244.648 -5124.28 28.9034 -74.38 20.0819 -4696.84 ENERGY: 422 2262.2610 3625.4487 5925.3153 15.1711 -82994.0947 -289.7758 0.0000 0.0000 0.0000 -71455.6744 0.0000 -71455.6744 -71455.6744 0.0000 -4996.8814 -4963.4352 329585.6008 -4996.8814 -4963.4352 PRESSURE: 423 -5099.71 -248.244 -54.6988 -248.244 -5199.09 37.0003 -54.6988 37.0003 -4752.96 GPRESSURE: 423 -5062.49 -255.272 -59.8055 -243.837 -5137.91 39.0884 -81.4937 28.5196 -4727.05 ENERGY: 423 2272.7347 3630.1021 5922.6010 16.4133 -83045.5106 -270.5195 0.0000 0.0000 0.0000 -71474.1790 0.0000 -71474.1790 -71474.1790 0.0000 -5017.2529 -4975.8177 329585.6008 -5017.2529 -4975.8177 PRESSURE: 424 -5140.16 -251.924 -62.8069 -251.924 -5270.55 62.3662 -62.8069 62.3662 -4868.76 GPRESSURE: 424 -5053.94 -249.944 -67.6357 -240.262 -5171.08 61.1038 -95.5172 47.0153 -4792.45 ENERGY: 424 2351.9328 3656.2552 5917.8924 20.3752 -83151.7517 -226.1448 0.0000 0.0000 0.0000 -71431.4408 0.0000 -71431.4408 -71431.4408 0.0000 -5093.1587 -5005.8242 329585.6008 -5093.1587 -5005.8242 LINE MINIMIZER BRACKET: DX 0.000426146 0.000852293 DU -18.5047 42.7382 DUDX -74443.9 -12472.7 113032 PRESSURE: 425 -5101.62 -248.778 -55.5807 -248.778 -5204.14 39.4064 -55.5807 39.4064 -4762.62 GPRESSURE: 425 -5061.38 -254.855 -60.6271 -243.602 -5140.96 41.1944 -82.9412 30.2729 -4733.35 ENERGY: 425 2277.1502 3631.7066 5922.0876 16.7209 -83055.9737 -266.4412 0.0000 0.0000 0.0000 -71474.7495 0.0000 -71474.7495 -71474.7495 0.0000 -5022.7908 -4978.5641 329585.6008 -5022.7908 -4978.5641 LINE MINIMIZER BRACKET: DX 8.52293e-05 0.000767064 DU -0.570437 43.3086 DUDX -12472.7 -23.9492 113032 LINE MINIMIZER REDUCING GRADIENT FROM 139887 TO 139.887 PRESSURE: 426 -5094.89 -253.133 -54.6346 -253.133 -5177.42 41.7405 -54.6346 41.7405 -4766.63 GPRESSURE: 426 -5058.89 -253.042 -57.8609 -243.975 -5122.77 41.8464 -81.5211 28.7503 -4736.24 ENERGY: 426 2270.7663 3625.8926 5918.5124 17.0882 -83109.6187 -248.3047 0.0000 0.0000 0.0000 -71525.6639 0.0000 -71525.6639 -71525.6639 0.0000 -5012.9807 -4972.6357 329585.6008 -5012.9807 -4972.6357 PRESSURE: 427 -5098.45 -257.289 -53.474 -257.289 -5161.48 44.185 -53.474 44.185 -4781.29 GPRESSURE: 427 -5056.74 -251.221 -55.0527 -244.404 -5105.37 42.6947 -80.0846 27.4188 -4740.07 ENERGY: 427 2272.9814 3624.1862 5915.1654 17.7652 -83164.5122 -228.4992 0.0000 0.0000 0.0000 -71562.9132 0.0000 -71562.9132 -71562.9132 0.0000 -5013.7394 -4967.3917 329585.6008 -5013.7394 -4967.3917 PRESSURE: 428 -5136.2 -265.103 -50.3763 -265.103 -5161.57 48.6915 -50.3763 48.6915 -4841.23 GPRESSURE: 428 -5053.05 -247.667 -49.0439 -245.531 -5072.53 44.0902 -76.8973 24.4852 -4749.02 ENERGY: 428 2303.5769 3633.0296 5909.1538 19.9969 -83277.7850 -183.4885 0.0000 0.0000 0.0000 -71595.5163 0.0000 -71595.5163 -71595.5163 0.0000 -5046.3310 -4958.2010 329585.6008 -5046.3310 -4958.2010 PRESSURE: 429 -5330.46 -277.197 -42.785 -277.197 -5284.46 58.0529 -42.785 58.0529 -5082.68 GPRESSURE: 429 -5043.02 -239.235 -36.2865 -247.404 -5008.57 46.5686 -69.8615 18.6195 -4770.31 ENERGY: 429 2474.0525 3699.1549 5899.8087 27.6192 -83517.7819 -68.4334 0.0000 0.0000 0.0000 -71485.5800 0.0000 -71485.5800 -71485.5800 0.0000 -5232.5350 -4940.6345 329585.6008 -5232.5350 -4940.6345 LINE MINIMIZER BRACKET: DX 0.0008276 0.0016552 DU -32.6031 109.936 DUDX -73230.7 -4913.35 140332 PRESSURE: 430 -5148.56 -266.539 -49.6368 -266.539 -5166.44 49.6501 -49.6368 49.6501 -4858.14 GPRESSURE: 430 -5052.3 -246.922 -47.7662 -245.755 -5066 44.4199 -76.1882 23.9601 -4751.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2313.9547 3636.7488 5908.0603 20.5767 -83300.9461 -173.5623 0.0000 0.0000 0.0000 -71595.1679 0.0000 -71595.1679 -71595.1679 0.0000 -5057.7133 -4956.4413 329585.6008 -5057.7133 -4956.4413 LINE MINIMIZER BRACKET: DX 0.0008276 0.00016552 DU -32.6031 0.348437 DUDX -73230.7 -4913.35 9031.17 PRESSURE: 431 -5140.33 -265.618 -50.1198 -265.618 -5163.05 49.0467 -50.1198 49.0467 -4846.96 GPRESSURE: 431 -5052.78 -247.416 -48.5965 -245.616 -5070.2 44.2269 -76.6508 24.3215 -4749.71 ENERGY: 431 2307.0459 3634.2578 5908.7669 20.1949 -83285.8544 -180.0506 0.0000 0.0000 0.0000 -71595.6395 0.0000 -71595.6395 -71595.6395 0.0000 -5050.1102 -4957.5626 329585.6008 -5050.1102 -4957.5626 LINE MINIMIZER BRACKET: DX 5.79371e-05 0.000107583 DU -0.123223 0.47166 DUDX -4913.35 -44.7652 9031.17 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 197352 TO 197.352 PRESSURE: 432 -4949.48 -142.491 -106.857 -142.491 -5385.78 -12.1483 -106.857 -12.1483 -4715.62 GPRESSURE: 432 -5182.53 -210.574 -101.751 -163.265 -5564.94 47.4737 -97.1606 80.6104 -4841.55 ENERGY: 432 4017.1518 3950.1836 5915.5334 24.2268 -83258.0504 -173.8627 0.0000 0.0000 0.0000 -69524.8176 0.0000 -69524.8176 -69524.8176 0.0000 -5016.9590 -5196.3388 329585.6008 -5016.9590 -5196.3388 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 2070.82 DUDX -197352 -197352 1.20498e+06 PRESSURE: 433 -5071 -251.57 -64.3678 -251.57 -5149.72 40.2529 -64.3678 40.2529 -4765.42 GPRESSURE: 433 -5044.64 -245.64 -58.8899 -238.161 -5108.41 43.4647 -81.8514 30.8016 -4725.44 ENERGY: 433 2274.3190 3614.2387 5907.7350 17.4536 -83281.7806 -184.1966 0.0000 0.0000 0.0000 -71652.2310 0.0000 -71652.2310 -71652.2310 0.0000 -4995.3774 -4959.4956 329585.6008 -4995.3774 -4959.4956 LINE MINIMIZER BRACKET: DX 0.000574995 0.00352101 DU -56.5915 2127.41 DUDX -197352 599.97 1.20498e+06 PRESSURE: 434 -5077.3 -253.033 -63.033 -253.033 -5150.39 41.1275 -63.033 41.1275 -4772.63 GPRESSURE: 434 -5045.06 -245.878 -57.8946 -238.977 -5104.13 43.5169 -81.3633 30.1289 -4727.31 ENERGY: 434 2273.5235 3615.3253 5907.8119 17.6857 -83282.1825 -183.8542 0.0000 0.0000 0.0000 -71651.6904 0.0000 -71651.6904 -71651.6904 0.0000 -5000.1056 -4958.8321 329585.6008 -5000.1056 -4958.8321 LINE MINIMIZER BRACKET: DX 5.74995e-05 0.00352101 DU -0.540625 2127.41 DUDX -19189.3 599.97 1.20498e+06 PRESSURE: 435 -5071.62 -251.716 -64.2339 -251.716 -5149.78 40.3405 -64.2339 40.3405 -4766.13 GPRESSURE: 435 -5044.68 -245.664 -58.7896 -238.243 -5107.97 43.4697 -81.8018 30.7342 -4725.62 ENERGY: 435 2274.1988 3614.3381 5907.7424 17.4764 -83281.8206 -184.1630 0.0000 0.0000 0.0000 -71652.2280 0.0000 -71652.2280 -71652.2280 0.0000 -4995.8426 -4959.4243 329585.6008 -4995.8426 -4959.4243 LINE MINIMIZER BRACKET: DX 5.74995e-06 0.00352101 DU -0.00300104 2127.41 DUDX -1378.9 599.97 1.20498e+06 PRESSURE: 436 -5071.16 -251.609 -64.3318 -251.609 -5149.73 40.2755 -64.3318 40.2755 -4765.61 GPRESSURE: 436 -5044.65 -245.646 -58.8629 -238.183 -5108.29 43.4652 -81.8381 30.7828 -4725.49 ENERGY: 436 2274.2860 3614.2650 5907.7369 17.4597 -83281.7923 -184.1876 0.0000 0.0000 0.0000 -71652.2323 0.0000 -71652.2323 -71652.2323 0.0000 -4995.5028 -4959.4776 329585.6008 -4995.5028 -4959.4776 LINE MINIMIZER BRACKET: DX 4.21246e-06 1.53749e-06 DU -0.0043315 0.00133046 DUDX -1378.9 70.8392 599.97 LINE MINIMIZER REDUCING GRADIENT FROM 85228.9 TO 85.2289 PRESSURE: 437 -5034.57 -247.256 -63.043 -247.256 -5099.28 32.9616 -63.043 32.9616 -4731.82 GPRESSURE: 437 -5047.26 -246.965 -56.6024 -236.001 -5089.91 36.7303 -76.2874 29.003 -4727.17 ENERGY: 437 2263.3116 3601.9480 5906.9514 15.5145 -83289.5494 -188.7461 0.0000 0.0000 0.0000 -71690.5699 0.0000 -71690.5699 -71690.5699 0.0000 -4955.2234 -4954.7790 329585.6008 -4955.2234 -4954.7790 PRESSURE: 438 -5004.54 -242.454 -61.3236 -242.454 -5055.49 26.6395 -61.3236 26.6395 -4704.53 GPRESSURE: 438 -5053.19 -247.84 -54.0398 -233.316 -5074.91 30.7061 -70.5263 28.0088 -4731.95 ENERGY: 438 2278.1940 3599.4311 5906.5730 14.7964 -83297.4615 -192.1241 0.0000 0.0000 0.0000 -71690.5912 0.0000 -71690.5912 -71690.5912 0.0000 -4921.5188 -4953.3485 329585.6008 -4921.5188 -4953.3485 PRESSURE: 439 -4963.51 -231.367 -56.7485 -231.367 -4987.7 16.6254 -56.7485 16.6254 -4669.28 GPRESSURE: 439 -5074.47 -248.152 -48.1298 -226.351 -5054.99 20.479 -58.4957 28.0255 -4750.54 ENERGY: 439 2385.0458 3624.0618 5907.0462 17.0987 -83313.3639 -195.5050 0.0000 0.0000 0.0000 -71575.6164 0.0000 -71575.6164 -71575.6164 0.0000 -4873.4936 -4959.9996 329585.6008 -4873.4936 -4959.9996 LINE MINIMIZER BRACKET: DX 0.000675832 0.00135166 DU -0.0212575 114.975 DUDX -28338.6 28420.4 141623 PRESSURE: 440 -5018.76 -244.896 -62.2338 -244.896 -5076.54 29.7008 -62.2338 29.7008 -4717.37 GPRESSURE: 440 -5049.85 -247.443 -55.3558 -234.708 -5081.98 33.6541 -73.4283 28.4359 -4729.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2267.5374 3599.4587 5906.7104 15.0008 -83293.5127 -190.5815 0.0000 0.0000 0.0000 -71695.3869 0.0000 -71695.3869 -71695.3869 0.0000 -4937.5547 -4953.6778 329585.6008 -4937.5547 -4953.6778 LINE MINIMIZER BRACKET: DX 0.000338289 0.000337542 DU -4.81703 4.79577 DUDX -28338.6 87.2615 28420.4 PRESSURE: 441 -5020.27 -245.144 -62.3189 -245.144 -5078.73 30.0126 -62.3189 30.0126 -4718.75 GPRESSURE: 441 -5049.56 -247.406 -55.4829 -234.849 -5082.73 33.9505 -73.7152 28.4804 -4728.97 ENERGY: 441 2266.8238 3599.5969 5906.7299 15.0383 -83293.1163 -190.4111 0.0000 0.0000 0.0000 -71695.3386 0.0000 -71695.3386 -71695.3386 0.0000 -4939.2493 -4953.7532 329585.6008 -4939.2493 -4953.7532 LINE MINIMIZER BRACKET: DX 3.38289e-05 0.000337542 DU -0.0483418 4.79577 DUDX -2753.98 87.2615 28420.4 PRESSURE: 442 -5018.91 -244.915 -62.2399 -244.915 -5076.75 29.735 -62.2399 29.735 -4717.51 GPRESSURE: 442 -5049.82 -247.434 -55.3659 -234.716 -5082.05 33.6868 -73.4544 28.4436 -4729.17 ENERGY: 442 2267.4631 3599.4714 5906.7123 15.0044 -83293.4722 -190.5646 0.0000 0.0000 0.0000 -71695.3855 0.0000 -71695.3855 -71695.3855 0.0000 -4937.7224 -4953.6840 329585.6008 -4937.7224 -4953.6840 LINE MINIMIZER BRACKET: DX 3.38289e-06 0.000337542 DU -0.00139112 4.79577 DUDX -196.856 87.2615 28420.4 PRESSURE: 443 -5018.77 -244.898 -62.2346 -244.898 -5076.56 29.7039 -62.2346 29.7039 -4717.38 GPRESSURE: 443 -5049.85 -247.443 -55.357 -234.709 -5081.99 33.6571 -73.4312 28.4364 -4729.19 ENERGY: 443 2267.5299 3599.4600 5906.7106 15.0011 -83293.5088 -190.5798 0.0000 0.0000 0.0000 -71695.3869 0.0000 -71695.3869 -71695.3869 0.0000 -4937.5716 -4953.6785 329585.6008 -4937.5716 -4953.6785 LINE MINIMIZER BRACKET: DX 3.0446e-06 3.38289e-07 DU -0.00140652 1.54031e-05 DUDX -196.856 58.8505 87.2615 LINE MINIMIZER REDUCING GRADIENT FROM 92609.5 TO 92.6095 PRESSURE: 444 -5021.02 -242.803 -69.4051 -242.803 -5080.39 32.8055 -69.4051 32.8055 -4708.31 GPRESSURE: 444 -5051.33 -245.375 -62.5855 -230.488 -5086.5 35.1939 -76.459 31.9493 -4728.47 ENERGY: 444 2259.2455 3595.7610 5905.9959 14.6807 -83311.6809 -193.6871 0.0000 0.0000 0.0000 -71729.6848 0.0000 -71729.6848 -71729.6848 0.0000 -4936.5739 -4955.4323 329585.6008 -4936.5739 -4955.4323 PRESSURE: 445 -5026.53 -240.286 -76.2646 -240.286 -5087.88 36.2274 -76.2646 36.2274 -4703.36 GPRESSURE: 445 -5053.6 -242.942 -69.7833 -225.926 -5092.2 36.9997 -79.4546 35.8126 -4728.46 ENERGY: 445 2261.7974 3598.2160 5905.4657 14.9245 -83329.8799 -195.7836 0.0000 0.0000 0.0000 -71745.2599 0.0000 -71745.2599 -71745.2599 0.0000 -4939.2571 -4958.0844 329585.6008 -4939.2571 -4958.0844 PRESSURE: 446 -5047.48 -234.198 -88.9829 -234.198 -5114.18 44.2287 -88.9829 44.2287 -4705.84 GPRESSURE: 446 -5060.65 -237.262 -84.0351 -216.055 -5107.51 41.6553 -85.3173 44.904 -4730.51 ENERGY: 446 2299.4101 3621.6431 5904.9572 17.1015 -83366.5014 -196.9415 0.0000 0.0000 0.0000 -71720.3311 0.0000 -71720.3311 -71720.3311 0.0000 -4955.8309 -4966.2221 329585.6008 -4955.8309 -4966.2221 LINE MINIMIZER BRACKET: DX 0.000470927 0.000941853 DU -15.575 24.9288 DUDX -52934.2 -13246.1 66256.1 PRESSURE: 447 -5029.09 -239.412 -78.4664 -239.412 -5091.19 37.4686 -78.4664 37.4686 -4702.59 GPRESSURE: 447 -5054.52 -242.109 -72.1619 -224.391 -5094.36 37.6928 -80.431 37.2143 -4728.58 ENERGY: 447 2265.0579 3600.4061 5905.3299 15.1313 -83335.9417 -196.2586 0.0000 0.0000 0.0000 -71746.2751 0.0000 -71746.2751 -71746.2751 0.0000 -4940.9544 -4959.1508 329585.6008 -4940.9544 -4959.1508 LINE MINIMIZER BRACKET: DX 0.000157072 0.000784781 DU -1.01524 25.944 DUDX -13246.1 -1.88669 66256.1 LINE MINIMIZER REDUCING GRADIENT FROM 70929.2 TO 70.9292 PRESSURE: 448 -5044.88 -232.897 -76.226 -232.897 -5098.41 31.4872 -76.226 31.4872 -4690.4 GPRESSURE: 448 -5053.79 -237.682 -70.1452 -216.773 -5095.99 31.5575 -75.2955 33.8024 -4708.98 ENERGY: 448 2263.0792 3596.1384 5904.4941 14.7454 -83355.5668 -197.1172 0.0000 0.0000 0.0000 -71774.2269 0.0000 -71774.2269 -71774.2269 0.0000 -4944.5612 -4952.9238 329585.6008 -4944.5612 -4952.9238 PRESSURE: 449 -5063.23 -226.182 -73.7594 -226.182 -5108.57 25.5229 -73.7594 25.5229 -4681.47 GPRESSURE: 449 -5053.34 -233.21 -68.1153 -209.071 -5098.09 25.5248 -70.1583 30.5768 -4690.01 ENERGY: 449 2268.7153 3595.9470 5903.7996 14.4988 -83375.2924 -197.2033 0.0000 0.0000 0.0000 -71789.5350 0.0000 -71789.5350 -71789.5350 0.0000 -4951.0879 -4947.1457 329585.6008 -4951.0879 -4947.1457 PRESSURE: 450 -5107.51 -211.771 -68.5317 -211.771 -5137.4 13.6488 -68.5317 13.6488 -4673 GPRESSURE: 450 -5053 -223.836 -64.392 -193.083 -5103.37 13.7835 -60.3098 24.8267 -4653.38 TIMING: 450 CPU: 4.98598, 0.00981456/step Wall: 4.98598, 0.00981456/step, 0.00967824 hours remaining, 3549.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 2302.9052 3607.7721 5902.8365 14.4253 -83414.8469 -195.0092 0.0000 0.0000 0.0000 -71781.9171 0.0000 -71781.9171 -71781.9171 0.0000 -4972.6352 -4936.5832 329585.6008 -4972.6352 -4936.5832 LINE MINIMIZER BRACKET: DX 0.000483485 0.000966971 DU -15.3081 7.61793 DUDX -44705 -18435.4 34297.5 PRESSURE: 451 -5077.6 -221.269 -71.9957 -221.269 -5117.35 21.3696 -71.9957 21.3696 -4677.04 GPRESSURE: 451 -5053.14 -229.968 -66.7816 -203.546 -5099.75 21.3761 -66.6623 28.4645 -4676.96 ENERGY: 451 2277.2096 3598.2388 5903.3975 14.4093 -83389.1151 -196.7980 0.0000 0.0000 0.0000 -71792.6580 0.0000 -71792.6580 -71792.6580 0.0000 -4957.3297 -4943.2835 329585.6008 -4957.3297 -4943.2835 LINE MINIMIZER BRACKET: DX 0.000338732 0.000628238 DU -3.12304 10.741 DUDX -18435.4 3.49762 34297.5 LINE MINIMIZER REDUCING GRADIENT FROM 86048 TO 86.048 PRESSURE: 452 -5069.97 -216.36 -73.2291 -216.36 -5110.41 25.7551 -73.2291 25.7551 -4690.31 GPRESSURE: 452 -5049.73 -231.203 -70.2545 -201.59 -5102.17 24.6037 -68.0484 32.6024 -4690.11 ENERGY: 452 2269.1055 3593.1921 5902.6254 14.3634 -83402.0050 -196.6360 0.0000 0.0000 0.0000 -71819.3546 0.0000 -71819.3546 -71819.3546 0.0000 -4956.8979 -4947.3369 329585.6008 -4956.8979 -4947.3369 PRESSURE: 453 -5065.08 -211.193 -74.5243 -211.193 -5106.17 30.4252 -74.5243 30.4252 -4707.74 GPRESSURE: 453 -5046.46 -232.439 -73.9054 -199.559 -5104.87 28.1821 -69.6324 37.1335 -4704.84 ENERGY: 453 2269.2796 3591.8587 5902.0612 14.6201 -83414.9638 -195.6768 0.0000 0.0000 0.0000 -71832.8210 0.0000 -71832.8210 -71832.8210 0.0000 -4959.6661 -4952.0571 329585.6008 -4959.6661 -4952.0571 PRESSURE: 454 -5063.6 -199.773 -77.2674 -199.773 -5105.28 40.4839 -77.2674 40.4839 -4754.94 GPRESSURE: 454 -5040.39 -234.726 -81.7272 -195.032 -5110.61 36.2451 -73.3963 47.3212 -4738.77 ENERGY: 454 2294.5335 3600.2990 5901.5496 16.1008 -83440.9341 -191.3401 0.0000 0.0000 0.0000 -71819.7913 0.0000 -71819.7913 -71819.7913 0.0000 -4974.6057 -4963.2565 329585.6008 -4974.6057 -4963.2565 LINE MINIMIZER BRACKET: DX 0.000386718 0.000773435 DU -13.4665 13.0297 DUDX -51858.6 -17590.6 51167.1 PRESSURE: 455 -5063.72 -208.433 -75.2288 -208.433 -5104.94 32.8824 -75.2288 32.8824 -4718.22 GPRESSURE: 455 -5044.92 -233.065 -75.862 -198.479 -5106.24 30.1065 -70.5387 39.5713 -4712.93 ENERGY: 455 2272.5680 3592.6080 5901.8538 14.8726 -83421.5909 -194.8775 0.0000 0.0000 0.0000 -71834.5659 0.0000 -71834.5659 -71834.5659 0.0000 -4962.2918 -4954.6976 329585.6008 -4962.2918 -4954.6976 LINE MINIMIZER BRACKET: DX 0.000197536 0.000575899 DU -1.74489 14.7746 DUDX -17590.6 -53.1328 51167.1 LINE MINIMIZER REDUCING GRADIENT FROM 78961.2 TO 78.9612 PRESSURE: 456 -5050.07 -209.98 -72.8123 -209.98 -5086.81 30.733 -72.8123 30.733 -4707.43 GPRESSURE: 456 -5046.79 -239.63 -74.7593 -204.988 -5100.39 29.5051 -65.9132 35.1704 -4713.82 ENERGY: 456 2263.2520 3586.1796 5900.7760 15.1576 -83431.3081 -193.7694 0.0000 0.0000 0.0000 -71859.7123 0.0000 -71859.7123 -71859.7123 0.0000 -4948.1043 -4953.6666 329585.6008 -4948.1043 -4953.6666 PRESSURE: 457 -5039.15 -211.187 -70.2843 -211.187 -5071.48 28.7036 -70.2843 28.7036 -4699.87 GPRESSURE: 457 -5048.77 -246.027 -73.5007 -211.322 -5094.77 29.0638 -61.1357 30.9052 -4715.43 ENERGY: 457 2260.8581 3582.4554 5899.8288 15.6178 -83441.1159 -191.9507 0.0000 0.0000 0.0000 -71874.3065 0.0000 -71874.3065 -71874.3065 0.0000 -4936.8336 -4952.9897 329585.6008 -4936.8336 -4952.9897 PRESSURE: 458 -5025.36 -213.01 -64.7263 -213.01 -5049.12 25.2041 -64.7263 25.2041 -4694.61 GPRESSURE: 458 -5052.95 -258.775 -70.3452 -223.95 -5084.14 28.8791 -50.944 22.9914 -4720.95 ENERGY: 458 2276.9890 3583.0423 5898.3374 17.0484 -83460.9804 -186.1798 0.0000 0.0000 0.0000 -71871.7429 0.0000 -71871.7429 -71871.7429 0.0000 -4923.0274 -4952.6810 329585.6008 -4923.0274 -4952.6810 LINE MINIMIZER BRACKET: DX 0.000385939 0.000771878 DU -14.5943 2.56359 DUDX -51567.9 -24128.5 30900.3 PRESSURE: 459 -5031.81 -212.133 -67.9252 -212.133 -5060.34 27.0522 -67.9252 27.0522 -4695.91 GPRESSURE: 459 -5050.63 -251.684 -72.2216 -216.926 -5090.05 28.8501 -56.7614 27.3035 -4717.45 ENERGY: 459 2264.5002 3581.3996 5899.1066 16.1640 -83449.8268 -189.7652 0.0000 0.0000 0.0000 -71878.4214 0.0000 -71878.4214 -71878.4214 0.0000 -4929.3555 -4952.7109 329585.6008 -4929.3555 -4952.7109 LINE MINIMIZER BRACKET: DX 0.000339243 0.000432635 DU -4.11491 6.6785 DUDX -24128.5 31.3816 30900.3 LINE MINIMIZER REDUCING GRADIENT FROM 64224.3 TO 64.2243 PRESSURE: 460 -5043.46 -209.898 -67.1711 -209.898 -5076.05 29.0657 -67.1711 29.0657 -4708.08 GPRESSURE: 460 -5050.58 -247.117 -70.7804 -211.692 -5093.69 31.8587 -55.8649 30.3653 -4717.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2262.6799 3575.3762 5897.8773 16.0352 -83465.3916 -186.6224 0.0000 0.0000 0.0000 -71900.0455 0.0000 -71900.0455 -71900.0455 0.0000 -4942.5287 -4954.0574 329585.6008 -4942.5287 -4954.0574 PRESSURE: 461 -5056.97 -207.544 -66.4164 -207.544 -5093.66 31.0777 -66.4164 31.0777 -4722.59 GPRESSURE: 461 -5050.5 -242.498 -69.3806 -206.424 -5097.4 34.955 -55.0157 33.4863 -4718.81 ENERGY: 461 2265.1616 3571.3742 5896.7286 15.9994 -83480.9415 -182.9720 0.0000 0.0000 0.0000 -71914.6497 0.0000 -71914.6497 -71914.6497 0.0000 -4957.7408 -4955.5718 329585.6008 -4957.7408 -4955.5718 PRESSURE: 462 -5089.95 -202.498 -64.7502 -202.498 -5134.74 35.2191 -64.7502 35.2191 -4759.29 GPRESSURE: 462 -5050.62 -233.146 -66.5507 -195.789 -5105.16 41.514 -53.313 40.0457 -4722.59 ENERGY: 462 2283.0947 3569.4162 5894.6789 16.1994 -83512.3119 -174.1568 0.0000 0.0000 0.0000 -71923.0796 0.0000 -71923.0796 -71923.0796 0.0000 -4994.6629 -4959.4560 329585.6008 -4994.6629 -4959.4560 PRESSURE: 463 -5179.52 -190.736 -60.8601 -190.736 -5240.34 43.4674 -60.8601 43.4674 -4862.42 GPRESSURE: 463 -5051.58 -213.663 -60.811 -173.734 -5121.94 55.6156 -50.0133 53.9949 -4737.13 ENERGY: 463 2371.3345 3589.5280 5891.5892 17.6370 -83575.7489 -150.4795 0.0000 0.0000 0.0000 -71856.1397 0.0000 -71856.1397 -71856.1397 0.0000 -5094.0924 -4970.2182 329585.6008 -5094.0924 -4970.2182 LINE MINIMIZER BRACKET: DX 0.00078157 0.00156314 DU -8.42984 66.9399 DUDX -28631 7055.45 78791.4 PRESSURE: 464 -5082.82 -203.553 -65.06 -203.553 -5126.01 34.3951 -65.06 34.3951 -4751.29 GPRESSURE: 464 -5050.59 -235.028 -67.0786 -197.925 -5103.6 40.1835 -53.6125 38.7215 -4721.7 ENERGY: 464 2278.1726 3569.1654 5895.0576 16.1317 -83506.1084 -176.0596 0.0000 0.0000 0.0000 -71923.6407 0.0000 -71923.6407 -71923.6407 0.0000 -4986.7073 -4958.6293 329585.6008 -4986.7073 -4958.6293 LINE MINIMIZER BRACKET: DX 0.000627031 0.000154539 DU -8.99101 0.561173 DUDX -28631 -9.50537 7055.45 LINE MINIMIZER REDUCING GRADIENT FROM 75604.4 TO 75.6044 PRESSURE: 465 -5104.95 -211.608 -70.1685 -211.608 -5137.21 31.0494 -70.1685 31.0494 -4802.59 GPRESSURE: 465 -5051.59 -236.239 -71.6555 -198.821 -5093.33 35.9725 -55.2894 34.4512 -4747.58 ENERGY: 465 2276.8565 3563.7170 5892.4789 15.7431 -83541.8654 -166.3071 0.0000 0.0000 0.0000 -71959.3771 0.0000 -71959.3771 -71959.3771 0.0000 -5014.9157 -4964.1651 329585.6008 -5014.9157 -4964.1651 PRESSURE: 466 -5134.75 -219.123 -75.0343 -219.123 -5157.37 27.9336 -75.0343 27.9336 -4864.86 GPRESSURE: 466 -5052.18 -237.087 -76.6088 -199.317 -5083.86 32.0373 -57.2201 30.5171 -4775.98 ENERGY: 466 2294.8689 3565.2728 5890.3696 15.8053 -83577.8107 -154.5172 0.0000 0.0000 0.0000 -71966.0114 0.0000 -71966.0114 -71966.0114 0.0000 -5052.3276 -4970.6720 329585.6008 -5052.3276 -4970.6720 PRESSURE: 467 -5218 -232.643 -83.9763 -232.643 -5224.41 22.113 -83.9763 22.113 -5021.92 GPRESSURE: 467 -5052.8 -237.713 -87.541 -199.152 -5067.09 24.6202 -61.7254 23.3251 -4840.02 ENERGY: 467 2388.7935 3589.4499 5887.5864 17.2994 -83650.2877 -124.8128 0.0000 0.0000 0.0000 -71891.9712 0.0000 -71891.9712 -71891.9712 0.0000 -5154.7771 -4986.6364 329585.6008 -5154.7771 -4986.6364 LINE MINIMIZER BRACKET: DX 0.000663901 0.0013278 DU -6.63424 74.0401 DUDX -31830.5 11940.6 99553 PRESSURE: 468 -5125.86 -217.144 -73.7437 -217.144 -5151.01 28.7781 -73.7437 28.7781 -4846.8 GPRESSURE: 468 -5052.04 -236.906 -75.2336 -199.234 -5086.37 33.1046 -56.682 31.574 -4767.97 ENERGY: 468 2288.0530 3564.1547 5890.8964 15.7434 -83568.0007 -157.9280 0.0000 0.0000 0.0000 -71967.0812 0.0000 -71967.0812 -71967.0812 0.0000 -5041.2240 -4968.7945 329585.6008 -5041.2240 -4968.7945 LINE MINIMIZER BRACKET: DX 0.000483187 0.000180714 DU -7.70403 1.06979 DUDX -31830.5 24.8556 11940.6 LINE MINIMIZER REDUCING GRADIENT FROM 70243.3 TO 70.2433 PRESSURE: 469 -5090.97 -206.454 -71.6193 -206.454 -5129.93 19.4028 -71.6193 19.4028 -4794.83 GPRESSURE: 469 -5044.66 -221.082 -77.7108 -189.98 -5091.43 25.0984 -53.2401 22.116 -4741.31 ENERGY: 469 2281.3401 3556.5811 5888.8880 15.2007 -83595.2581 -147.8114 0.0000 0.0000 0.0000 -72001.0596 0.0000 -72001.0596 -72001.0596 0.0000 -5005.2447 -4959.1335 329585.6008 -5005.2447 -4959.1335 PRESSURE: 470 -5063.81 -195.497 -69.0768 -195.497 -5116.66 10.8961 -69.0768 10.8961 -4751.7 GPRESSURE: 470 -5037.76 -205.19 -80.0861 -180.704 -5096.94 18.0231 -49.6853 13.5359 -4716.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2290.9316 3555.9624 5887.1285 14.8615 -83622.5705 -135.9001 0.0000 0.0000 0.0000 -72009.5867 0.0000 -72009.5867 -72009.5867 0.0000 -4977.3905 -4950.2647 329585.6008 -4977.3905 -4950.2647 PRESSURE: 471 -5033.09 -172.42 -62.8377 -172.42 -5114.4 -3.45902 -62.8377 -3.45902 -4692.58 GPRESSURE: 471 -5025.86 -172.735 -84.6574 -161.59 -5110.23 6.60299 -42.3598 -0.952591 -4670.73 ENERGY: 471 2358.7109 3575.6471 5884.3070 14.8072 -83677.9516 -106.6540 0.0000 0.0000 0.0000 -71951.1334 0.0000 -71951.1334 -71951.1334 0.0000 -4946.6927 -4935.6038 329585.6008 -4946.6927 -4935.6038 LINE MINIMIZER BRACKET: DX 0.000663881 0.00132776 DU -8.52703 58.4533 DUDX -32033.4 6052.68 82007.5 PRESSURE: 472 -5067.62 -197.275 -69.5075 -197.275 -5118.21 12.2241 -69.5075 12.2241 -4757.99 GPRESSURE: 472 -5038.8 -207.747 -79.7093 -182.199 -5095.98 19.1176 -50.257 14.8723 -4720.01 ENERGY: 472 2288.3026 3555.5930 5887.3941 14.9020 -83618.1635 -137.9285 0.0000 0.0000 0.0000 -72009.9003 0.0000 -72009.9003 -72009.9003 0.0000 -4981.2711 -4951.5967 329585.6008 -4981.2711 -4951.5967 LINE MINIMIZER BRACKET: DX 0.000557561 0.000106321 DU -8.84066 0.31363 DUDX -32033.4 -39.8856 6052.68 LINE MINIMIZER REDUCING GRADIENT FROM 76354.2 TO 76.3542 PRESSURE: 473 -5049.9 -212.449 -66.8108 -212.449 -5083 19.1873 -66.8108 19.1873 -4749.22 GPRESSURE: 473 -5045.13 -220.709 -81.695 -198.679 -5080.31 26.8793 -52.7878 23.1618 -4721.5 ENERGY: 473 2278.5190 3552.3069 5885.9338 14.5399 -83648.2651 -125.6241 0.0000 0.0000 0.0000 -72042.5897 0.0000 -72042.5897 -72042.5897 0.0000 -4960.7070 -4948.9787 329585.6008 -4960.7070 -4948.9787 PRESSURE: 474 -5040.29 -227.521 -63.4638 -227.521 -5055.74 26.3504 -63.4638 26.3504 -4749.36 GPRESSURE: 474 -5052.28 -233.888 -83.2956 -215.343 -5065.32 34.8468 -54.9674 31.6096 -4724.58 ENERGY: 474 2286.7783 3555.8253 5884.7102 14.4166 -83678.5190 -111.4683 0.0000 0.0000 0.0000 -72048.2570 0.0000 -72048.2570 -72048.2570 0.0000 -4948.4658 -4947.3933 329585.6008 -4948.4658 -4947.3933 PRESSURE: 475 -5046.4 -257.253 -55.1101 -257.253 -5024.95 40.4818 -55.1101 40.4818 -4776.12 GPRESSURE: 475 -5070.03 -260.756 -85.7158 -249.003 -5037.29 50.5401 -58.5972 48.2156 -4735.22 ENERGY: 475 2357.3118 3583.3710 5882.9340 14.9626 -83739.7504 -77.4898 0.0000 0.0000 0.0000 -71978.6607 0.0000 -71978.6607 -71978.6607 0.0000 -4949.1573 -4947.5125 329585.6008 -4949.1573 -4947.5125 LINE MINIMIZER BRACKET: DX 0.000604201 0.0012084 DU -5.66728 69.5963 DUDX -31730.9 12916.4 102444 PRESSURE: 476 -5042.21 -223.175 -64.4703 -223.175 -5062.82 24.2483 -64.4703 24.2483 -4748.4 GPRESSURE: 476 -5050.09 -230.057 -82.8381 -210.507 -5069.59 32.5123 -54.3462 29.1411 -4723.52 ENERGY: 476 2282.5318 3554.1046 5885.0408 14.4267 -83669.7266 -115.7601 0.0000 0.0000 0.0000 -72049.3829 0.0000 -72049.3829 -72049.3829 0.0000 -4951.1405 -4947.7308 329585.6008 -4951.1405 -4947.7308 LINE MINIMIZER BRACKET: DX 0.000429191 0.00017501 DU -6.79321 1.12593 DUDX -31730.9 -20.693 12916.4 LINE MINIMIZER REDUCING GRADIENT FROM 71827.8 TO 71.8278 PRESSURE: 477 -5032.52 -209.628 -68.3981 -209.628 -5052.8 20.382 -68.3981 20.382 -4720.81 GPRESSURE: 477 -5030.11 -214.957 -84.632 -196.144 -5047.79 28.9874 -56.004 27.6163 -4686.47 ENERGY: 477 2282.0259 3553.3230 5883.4066 14.3037 -83709.8541 -102.7725 0.0000 0.0000 0.0000 -72079.5674 0.0000 -72079.5674 -72079.5674 0.0000 -4935.3755 -4921.4526 329585.6008 -4935.3755 -4921.4526 PRESSURE: 478 -5030.89 -195.738 -71.7236 -195.738 -5050.67 16.5369 -71.7236 16.5369 -4701.82 GPRESSURE: 478 -5011.57 -199.931 -86.1687 -181.741 -5027.13 25.5403 -57.429 26.0931 -4651.15 ENERGY: 478 2299.5519 3558.7892 5881.9542 14.4339 -83750.2541 -88.2897 0.0000 0.0000 0.0000 -72083.8145 0.0000 -72083.8145 -72083.8145 0.0000 -4927.7918 -4896.6171 329585.6008 -4927.7918 -4896.6171 PRESSURE: 479 -5051.46 -167.329 -76.6252 -167.329 -5069.75 8.90678 -76.6252 8.90678 -4689.84 GPRESSURE: 479 -4978.47 -170.515 -88.5109 -153.136 -4988.89 18.8027 -59.683 23.0616 -4585.97 ENERGY: 479 2388.6407 3588.5652 5879.5561 15.4997 -83831.7807 -54.7966 0.0000 0.0000 0.0000 -72014.3157 0.0000 -72014.3157 -72014.3157 0.0000 -4937.0169 -4851.1115 329585.6008 -4937.0169 -4851.1115 LINE MINIMIZER BRACKET: DX 0.000600021 0.00120004 DU -4.24718 69.4989 DUDX -28598.6 14649.7 101300 PRESSURE: 480 -5030.5 -200.443 -70.6423 -200.443 -5050.49 17.8278 -70.6423 17.8278 -4707.21 GPRESSURE: 480 -5017.62 -204.974 -85.6529 -186.583 -5033.95 26.6924 -56.9473 26.6027 -4662.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2291.6300 3556.2467 5882.4241 14.3611 -83736.5736 -93.3394 0.0000 0.0000 0.0000 -72085.2511 0.0000 -72085.2511 -72085.2511 0.0000 -4929.3991 -4904.7944 329585.6008 -4929.3991 -4904.7944 LINE MINIMIZER BRACKET: DX 0.000397745 0.000202276 DU -5.68377 1.43659 DUDX -28598.6 66.7342 14649.7 LINE MINIMIZER REDUCING GRADIENT FROM 66198.4 TO 66.1984 PRESSURE: 481 -5040.64 -206.729 -71.9865 -206.729 -5060.27 24.8033 -71.9865 24.8033 -4694 GPRESSURE: 481 -5014.24 -214.768 -82.5435 -196.377 -5034.2 30.2846 -55.3076 31.8931 -4650.74 ENERGY: 481 2289.3416 3557.9658 5880.3849 14.5552 -83778.2974 -79.8168 0.0000 0.0000 0.0000 -72115.8668 0.0000 -72115.8668 -72115.8668 0.0000 -4931.6402 -4899.7262 329585.6008 -4931.6402 -4899.7262 PRESSURE: 482 -5057.74 -213.014 -73.1818 -213.014 -5076.84 31.9068 -73.1818 31.9068 -4687.76 GPRESSURE: 482 -5011.78 -224.572 -79.3793 -206.138 -5035.05 34.2638 -53.6626 37.5645 -4639.46 ENERGY: 482 2298.0824 3564.6529 5878.6489 15.0908 -83820.3654 -65.0599 0.0000 0.0000 0.0000 -72128.9504 0.0000 -72128.9504 -72128.9504 0.0000 -4940.7821 -4895.4278 329585.6008 -4940.7821 -4895.4278 PRESSURE: 483 -5111.89 -225.431 -75.3975 -225.431 -5130.01 46.7382 -75.3975 46.7382 -4696.22 GPRESSURE: 483 -5008.55 -244.051 -73.1767 -225.362 -5038.21 43.5382 -50.6788 50.2073 -4619.31 ENERGY: 483 2348.5445 3592.9325 5876.0972 17.1974 -83905.2524 -31.7826 0.0000 0.0000 0.0000 -72102.2635 0.0000 -72102.2635 -72102.2635 0.0000 -4979.3749 -4888.6915 329585.6008 -4979.3749 -4888.6915 LINE MINIMIZER BRACKET: DX 0.000594759 0.00118952 DU -13.0836 26.6869 DUDX -36660.5 -7129.42 51910.3 PRESSURE: 484 -5062.83 -214.494 -73.5035 -214.494 -5081.85 33.658 -73.5035 33.658 -4687.36 GPRESSURE: 484 -5011.23 -226.905 -78.6659 -208.452 -5035.34 35.2987 -53.3242 39.0049 -4636.93 ENERGY: 484 2301.8371 3567.0091 5878.2765 15.2714 -83830.5589 -61.3152 0.0000 0.0000 0.0000 -72129.4799 0.0000 -72129.4799 -72129.4799 0.0000 -4944.0147 -4894.5002 329585.6008 -4944.0147 -4894.5002 LINE MINIMIZER BRACKET: DX 0.000143425 0.00104609 DU -0.529513 27.2165 DUDX -7129.42 -10.5267 51910.3 LINE MINIMIZER REDUCING GRADIENT FROM 73807.6 TO 73.8076 PRESSURE: 485 -5046.85 -198.664 -68.4427 -198.664 -5074.15 39.2915 -68.4427 39.2915 -4687.76 GPRESSURE: 485 -5010.66 -211.855 -71.7553 -194.73 -5045.45 38.2899 -51.4606 41.7013 -4654.66 ENERGY: 485 2290.1349 3568.9636 5876.1743 15.2128 -83866.4032 -43.5840 0.0000 0.0000 0.0000 -72159.5015 0.0000 -72159.5015 -72159.5015 0.0000 -4936.2538 -4903.5904 329585.6008 -4936.2538 -4903.5904 PRESSURE: 486 -5037.6 -182.812 -63.3158 -182.812 -5073.45 44.8956 -63.3158 44.8956 -4696.83 GPRESSURE: 486 -5010.46 -196.664 -64.9342 -180.851 -5056.17 41.3607 -49.6828 44.5627 -4674.24 ENERGY: 486 2291.4457 3576.2356 5874.3371 15.3523 -83902.5585 -24.6162 0.0000 0.0000 0.0000 -72169.8040 0.0000 -72169.8040 -72169.8040 0.0000 -4935.9606 -4913.6252 329585.6008 -4935.9606 -4913.6252 PRESSURE: 487 -5040.25 -151.463 -52.9003 -151.463 -5093.27 56.1248 -52.9003 56.1248 -4740.86 GPRESSURE: 487 -5012.05 -166.239 -51.5786 -153.066 -5079.77 47.8829 -46.4054 50.8944 -4718.71 ENERGY: 487 2332.9822 3606.8274 5871.4600 16.2447 -83976.2026 17.1570 0.0000 0.0000 0.0000 -72131.5313 0.0000 -72131.5313 -72131.5313 0.0000 -4958.1244 -4936.8460 329585.6008 -4958.1244 -4936.8460 LINE MINIMIZER BRACKET: DX 0.00054011 0.00108022 DU -10.3025 38.2726 DUDX -37444.6 -1045.68 71956.7 PRESSURE: 488 -5036.67 -179.694 -62.2831 -179.694 -5074.17 46.0436 -62.2831 46.0436 -4699.68 GPRESSURE: 488 -5010.57 -193.663 -63.5814 -178.11 -5058.42 42.0167 -49.3346 45.1833 -4678.37 ENERGY: 488 2293.2662 3578.3303 5874.0016 15.4043 -83909.8648 -20.6716 0.0000 0.0000 0.0000 -72169.5340 0.0000 -72169.5340 -72169.5340 0.0000 -4936.8401 -4915.7854 329585.6008 -4936.8401 -4915.7854 LINE MINIMIZER BRACKET: DX 0.00054011 0.000108022 DU -10.3025 0.269984 DUDX -37444.6 -1045.68 6240.85 PRESSURE: 489 -5037.43 -182.333 -63.1562 -182.333 -5073.52 45.0791 -63.1562 45.0791 -4697.22 GPRESSURE: 489 -5010.45 -196.204 -64.7263 -180.428 -5056.48 41.4709 -49.6231 44.6666 -4674.83 ENERGY: 489 2291.6816 3576.5311 5874.2869 15.3595 -83903.6204 -24.0376 0.0000 0.0000 0.0000 -72169.7989 0.0000 -72169.7989 -72169.7989 0.0000 -4936.0541 -4913.9234 329585.6008 -4936.0541 -4913.9234 LINE MINIMIZER BRACKET: DX 0.00054011 1.59317e-05 DU -10.3025 0.0050445 DUDX -37444.6 -1045.68 28.9638 LINE MINIMIZER REDUCING GRADIENT FROM 76837.4 TO 76.8374 PRESSURE: 490 -5019.32 -188.066 -66.5845 -188.066 -5054.95 52.3879 -66.5845 52.3879 -4647.93 GPRESSURE: 490 -5013.88 -199.279 -70.1238 -183.804 -5058.12 50.4366 -57.9131 52.9811 -4651.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2281.7995 3574.0016 5872.4007 14.8332 -83935.6791 -6.9511 0.0000 0.0000 0.0000 -72199.5952 0.0000 -72199.5952 -72199.5952 0.0000 -4907.3980 -4907.7489 329585.6008 -4907.3980 -4907.7489 PRESSURE: 491 -5008.21 -193.691 -69.7238 -193.691 -5043.54 59.6848 -69.7238 59.6848 -4607.77 GPRESSURE: 491 -5017.85 -202.366 -75.5516 -187.168 -5060.34 59.4489 -66.2038 61.3171 -4630.14 ENERGY: 491 2284.8622 3577.0442 5870.7782 14.5507 -83968.1742 11.3667 0.0000 0.0000 0.0000 -72209.5722 0.0000 -72209.5722 -72209.5722 0.0000 -4886.5106 -4902.7774 329585.6008 -4886.5106 -4902.7774 PRESSURE: 492 -5006.94 -204.846 -74.8124 -204.846 -5042.08 74.0481 -74.8124 74.0481 -4554.9 GPRESSURE: 492 -5027.32 -208.779 -86.1761 -194.041 -5066.34 77.5347 -82.4413 77.968 -4595.32 ENERGY: 492 2329.9207 3599.8093 5868.2790 14.6596 -84034.4901 51.8081 0.0000 0.0000 0.0000 -72170.0134 0.0000 -72170.0134 -72170.0134 0.0000 -4867.9698 -4896.3257 329585.6008 -4867.9698 -4896.3257 LINE MINIMIZER BRACKET: DX 0.000516234 0.00103247 DU -9.97706 39.5588 DUDX -38477.8 -113.37 76784.9 PRESSURE: 493 -5006.8 -194.837 -70.3569 -194.837 -5042.09 61.1377 -70.3569 61.1377 -4600.8 GPRESSURE: 493 -5018.68 -203.015 -76.6802 -187.872 -5060.82 61.2546 -67.9012 62.9857 -4626.18 ENERGY: 493 2287.0297 3578.3206 5870.4842 14.5222 -83974.6975 15.1803 0.0000 0.0000 0.0000 -72209.1605 0.0000 -72209.1605 -72209.1605 0.0000 -4883.2306 -4901.8924 329585.6008 -4883.2306 -4901.8924 LINE MINIMIZER BRACKET: DX 0.000516234 0.000103247 DU -9.97706 0.411687 DUDX -38477.8 -113.37 7563.84 PRESSURE: 494 -5008.05 -193.797 -69.7796 -193.797 -5043.38 59.8315 -69.7796 59.8315 -4607.07 GPRESSURE: 494 -5017.93 -202.422 -75.6554 -187.229 -5060.39 59.631 -66.3657 61.4852 -4629.75 ENERGY: 494 2285.0556 3577.1618 5870.7483 14.5475 -83968.8258 11.7458 0.0000 0.0000 0.0000 -72209.5669 0.0000 -72209.5669 -72209.5669 0.0000 -4886.1688 -4902.6875 329585.6008 -4886.1688 -4902.6875 LINE MINIMIZER BRACKET: DX 0.000516234 1.03247e-05 DU -9.97706 0.00535251 DUDX -38477.8 -113.37 654.172 PRESSURE: 495 -5008.2 -193.703 -69.7319 -193.703 -5043.53 59.6984 -69.7319 59.6984 -4607.71 GPRESSURE: 495 -5017.86 -202.373 -75.5644 -187.175 -5060.35 59.4662 -66.2228 61.3329 -4630.11 ENERGY: 495 2284.8813 3577.0558 5870.7752 14.5504 -83968.2429 11.4046 0.0000 0.0000 0.0000 -72209.5757 0.0000 -72209.5757 -72209.5757 0.0000 -4886.4805 -4902.7726 329585.6008 -4886.4805 -4902.7726 LINE MINIMIZER BRACKET: DX 1.03247e-06 9.29222e-06 DU -0.00344775 0.00880026 DUDX -113.37 -36.6538 654.172 LINE MINIMIZER REDUCING GRADIENT FROM 68079.7 TO 68.0797 PRESSURE: 496 -5000.26 -189.728 -70.5788 -189.728 -5042.17 64.6902 -70.5788 64.6902 -4612.69 GPRESSURE: 496 -5005.41 -199.785 -78.5583 -184.268 -5052.23 64.523 -71.5828 66.1405 -4628.28 ENERGY: 496 2280.8678 3575.1084 5868.9243 14.3557 -84004.2931 26.8354 0.0000 0.0000 0.0000 -72238.2016 0.0000 -72238.2016 -72238.2016 0.0000 -4885.0416 -4895.3066 329585.6008 -4885.0416 -4895.3066 PRESSURE: 497 -4998.57 -185.349 -71.3248 -185.349 -5046.44 69.6692 -71.3248 69.6692 -4624.66 GPRESSURE: 497 -4993.63 -197.03 -81.8434 -181.181 -5044.13 69.6269 -77.1663 70.9706 -4628.08 ENERGY: 497 2286.3679 3577.7298 5867.2515 14.3119 -84040.8405 43.4320 0.0000 0.0000 0.0000 -72251.7475 0.0000 -72251.7475 -72251.7475 0.0000 -4889.8900 -4888.6115 329585.6008 -4889.8900 -4888.6115 PRESSURE: 498 -5013.94 -175.327 -72.9928 -175.327 -5071.86 80.0387 -72.9928 80.0387 -4669 GPRESSURE: 498 -4972 -190.922 -89.7805 -174.404 -5027.99 80.3514 -89.5008 81.1932 -4632 ENERGY: 498 2326.1163 3596.7117 5864.4677 14.6747 -84115.3326 80.2183 0.0000 0.0000 0.0000 -72233.1439 0.0000 -72233.1439 -72233.1439 0.0000 -4918.2684 -4877.3282 329585.6008 -4918.2684 -4877.3282 LINE MINIMIZER BRACKET: DX 0.00053128 0.00106256 DU -13.5459 18.6036 DUDX -39754.2 -11267.5 46236.2 PRESSURE: 499 -4999.6 -183.532 -71.6507 -183.532 -5049.7 71.6934 -71.6507 71.6934 -4631.07 GPRESSURE: 499 -4989.17 -195.913 -83.2774 -179.932 -5041.02 71.7093 -79.4804 72.9562 -4628.26 ENERGY: 499 2291.1241 3580.0030 5866.6469 14.3357 -84055.2506 50.2530 0.0000 0.0000 0.0000 -72252.8881 0.0000 -72252.8881 -72252.8881 0.0000 -4893.4556 -4886.1516 329585.6008 -4893.4556 -4886.1516 LINE MINIMIZER BRACKET: DX 0.000208029 0.000854531 DU -1.14054 19.7442 DUDX -11267.5 -67.0649 46236.2 LINE MINIMIZER REDUCING GRADIENT FROM 70977.5 TO 70.9775 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 0.003 seconds, 3598.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3598.215 MB of memory in use PRESSURE: 500 -4999.91 -192.927 -74.7974 -192.927 -5050.08 76.4793 -74.7974 76.4793 -4633.49 GPRESSURE: 500 -4979.38 -203.22 -82.9283 -186.881 -5031.64 76.7378 -82.1882 77.3661 -4617.24 TIMING: 500 CPU: 5.48683, 0.0100169/step Wall: 5.48682, 0.0100169/step, 0.00973861 hours remaining, 3598.214844 MB of memory 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 2292.0185 3576.6231 5864.5600 14.2999 -84095.2120 66.5643 0.0000 0.0000 0.0000 -72281.1462 0.0000 -72281.1462 -72281.1462 0.0000 -4894.4938 -4876.0863 329585.6008 -4894.4938 -4876.0863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 PRESSURE: 501 -5006.31 -202.235 -77.6433 -202.235 -5056.14 81.5073 -77.6433 81.5073 -4642.7 GPRESSURE: 501 -4970.19 -210.538 -82.5528 -193.8 -5022.56 82.069 -84.8932 82.1075 -4607.65 ENERGY: 501 2302.8425 3577.1143 5862.6163 14.3889 -84135.6723 83.9407 0.0000 0.0000 0.0000 -72294.7697 0.0000 -72294.7697 -72294.7697 0.0000 -4901.7147 -4866.7978 329585.6008 -4901.7147 -4866.7978 PRESSURE: 502 -5037.19 -220.033 -82.8599 -220.033 -5086.04 91.4834 -82.8599 91.4834 -4681.7 GPRESSURE: 502 -4953.41 -224.635 -82.1331 -207.026 -5006.06 92.7965 -90.6773 91.8289 -4592.98 ENERGY: 502 2354.4239 3589.6914 5859.1585 14.9339 -84218.3873 121.9789 0.0000 0.0000 0.0000 -72278.2007 0.0000 -72278.2007 -72278.2007 0.0000 -4934.9765 -4850.8165 329585.6008 -4934.9765 -4850.8165 LINE MINIMIZER BRACKET: DX 0.000500768 0.00100154 DU -13.6235 16.569 DUDX -41880.9 -12697.3 46013.8 PRESSURE: 503 -5010.92 -206.155 -78.8956 -206.155 -5060.64 83.652 -78.8956 83.652 -4648.86 GPRESSURE: 503 -4966.31 -213.626 -82.496 -196.706 -5018.82 84.351 -86.1692 84.1628 -4603.98 ENERGY: 503 2310.6430 3578.5319 5861.8170 14.4659 -84153.4270 91.8230 0.0000 0.0000 0.0000 -72296.1461 0.0000 -72296.1461 -72296.1461 0.0000 -4906.8060 -4863.0359 329585.6008 -4906.8060 -4863.0359 LINE MINIMIZER BRACKET: DX 0.000217449 0.000784088 DU -1.37646 17.9455 DUDX -12697.3 7.71556 46013.8 LINE MINIMIZER REDUCING GRADIENT FROM 70444.4 TO 70.4444 PRESSURE: 504 -5002.29 -213.375 -70.0248 -213.375 -5037.8 84.4794 -70.0248 84.4794 -4610.64 GPRESSURE: 504 -4968.79 -217.389 -73.2509 -198.97 -5009.93 88.1715 -80.8132 85.8061 -4573.38 ENERGY: 504 2308.5965 3573.8558 5859.6233 14.4255 -84187.0080 107.2524 0.0000 0.0000 0.0000 -72323.2545 0.0000 -72323.2545 -72323.2545 0.0000 -4883.5780 -4850.6963 329585.6008 -4883.5780 -4850.6963 PRESSURE: 505 -5000.13 -220.257 -60.7007 -220.257 -5020.79 85.132 -60.7007 85.132 -4578.6 GPRESSURE: 505 -4972.39 -220.846 -63.8322 -200.872 -5001.64 91.9216 -75.2948 87.3916 -4543.89 ENERGY: 505 2316.7425 3572.9969 5857.6152 14.4764 -84221.1477 123.6626 0.0000 0.0000 0.0000 -72335.6540 0.0000 -72335.6540 -72335.6540 0.0000 -4866.5076 -4839.3057 329585.6008 -4866.5076 -4839.3057 PRESSURE: 506 -5014.87 -233.984 -40.755 -233.984 -5004.04 86.1043 -40.755 86.1043 -4532.57 GPRESSURE: 506 -4982.68 -227.756 -44.5104 -204.542 -4986.63 99.4303 -63.7636 90.6188 -4487.79 ENERGY: 506 2363.3869 3582.8135 5854.1590 14.8456 -84290.9088 159.5301 0.0000 0.0000 0.0000 -72316.1738 0.0000 -72316.1738 -72316.1738 0.0000 -4850.4969 -4819.0321 329585.6008 -4850.4969 -4819.0321 LINE MINIMIZER BRACKET: DX 0.000489084 0.000978168 DU -12.3995 19.4803 DUDX -40268.3 -10134.4 50109 PRESSURE: 507 -5000.92 -222.584 -57.4728 -222.584 -5016.38 85.3219 -57.4728 85.3219 -4569.15 GPRESSURE: 507 -4973.91 -222.018 -60.6337 -201.511 -4998.99 93.1793 -73.4154 87.9234 -4534.15 ENERGY: 507 2321.7775 3573.5719 5856.9800 14.5139 -84232.7985 129.4226 0.0000 0.0000 0.0000 -72336.5326 0.0000 -72336.5326 -72336.5326 0.0000 -4862.1471 -4835.6843 329585.6008 -4862.1471 -4835.6843 LINE MINIMIZER BRACKET: DX 0.000164948 0.000813221 DU -0.878619 20.3589 DUDX -10134.4 23.7511 50109 LINE MINIMIZER REDUCING GRADIENT FROM 85282.3 TO 85.2823 PRESSURE: 508 -4960.34 -216.911 -66.6079 -216.911 -4982.69 89.0812 -66.6079 89.0812 -4555 GPRESSURE: 508 -4946.47 -217.191 -70.0089 -196.412 -4979.17 98.5533 -84.7108 90.5794 -4527.2 ENERGY: 508 2314.5212 3569.5037 5854.7704 14.6114 -84267.8620 147.7438 0.0000 0.0000 0.0000 -72366.7116 0.0000 -72366.7116 -72366.7116 0.0000 -4832.6803 -4817.6120 329585.6008 -4832.6803 -4817.6120 PRESSURE: 509 -4926.51 -211.409 -75.2709 -211.409 -4955.33 92.9834 -75.2709 92.9834 -4547.1 GPRESSURE: 509 -4919.78 -212.558 -79.091 -191.525 -4959.7 104.164 -95.7697 93.5106 -4520.9 ENERGY: 509 2316.0301 3569.5966 5852.7958 14.8793 -84303.4478 167.2277 0.0000 0.0000 0.0000 -72382.9183 0.0000 -72382.9183 -72382.9183 0.0000 -4809.6470 -4800.1266 329585.6008 -4809.6470 -4800.1266 PRESSURE: 510 -4879.79 -201.235 -91.8212 -201.235 -4919.46 100.754 -91.8212 100.754 -4550.53 GPRESSURE: 510 -4869.42 -204.154 -96.9413 -182.649 -4921.65 115.68 -117.755 99.7151 -4510.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2345.3903 3582.2494 5849.5842 15.9499 -84376.6214 209.8208 0.0000 0.0000 0.0000 -72373.6268 0.0000 -72373.6268 -72373.6268 0.0000 -4783.2627 -4767.2795 329585.6008 -4783.2627 -4767.2795 LINE MINIMIZER BRACKET: DX 0.000434201 0.000868401 DU -16.2066 9.29146 DUDX -53421.1 -21467.4 42878 PRESSURE: 511 -4907.93 -207.9 -80.9902 -207.9 -4940.59 95.5697 -80.9902 95.5697 -4545.46 GPRESSURE: 511 -4902.65 -209.636 -85.1781 -188.44 -4946.9 107.944 -103.217 95.5146 -4517.22 ENERGY: 511 2321.9171 3571.9722 5851.6135 15.1558 -84327.6195 180.8938 0.0000 0.0000 0.0000 -72386.0672 0.0000 -72386.0672 -72386.0672 0.0000 -4797.9945 -4788.9236 329585.6008 -4797.9945 -4788.9236 LINE MINIMIZER BRACKET: DX 0.000289775 0.000578626 DU -3.14893 12.4404 DUDX -21467.4 -67.4891 42878 LINE MINIMIZER REDUCING GRADIENT FROM 88215.5 TO 88.2155 PRESSURE: 512 -4923.58 -207.393 -82.408 -207.393 -4941.49 94.3957 -82.408 94.3957 -4535.99 GPRESSURE: 512 -4909.27 -211.554 -82.6353 -192.226 -4934.98 103.83 -99.1843 89.4469 -4506.9 ENERGY: 512 2318.2050 3572.9433 5849.6496 15.1175 -84373.7971 202.3766 0.0000 0.0000 0.0000 -72415.5050 0.0000 -72415.5050 -72415.5050 0.0000 -4800.3571 -4783.7145 329585.6008 -4800.3571 -4783.7145 PRESSURE: 513 -4946.09 -206.659 -83.8123 -206.659 -4949.08 93.6574 -83.8123 93.6574 -4533.48 GPRESSURE: 513 -4916.8 -213.286 -80.3356 -195.868 -4923.67 100.349 -95.4383 83.9921 -4497.59 ENERGY: 513 2325.4669 3577.6461 5847.8666 15.3100 -84420.6524 225.0028 0.0000 0.0000 0.0000 -72429.3600 0.0000 -72429.3600 -72429.3600 0.0000 -4809.5500 -4779.3543 329585.6008 -4809.5500 -4779.3543 PRESSURE: 514 -5011.84 -204.257 -86.063 -204.257 -4983.9 93.1613 -86.063 93.1613 -4549.12 GPRESSURE: 514 -4934.71 -215.861 -75.8832 -202.414 -4902.32 95.0043 -88.2375 74.6478 -4481.81 ENERGY: 514 2373.0813 3598.2451 5844.8328 16.4102 -84516.4385 273.9062 0.0000 0.0000 0.0000 -72409.9629 0.0000 -72409.9629 -72409.9629 0.0000 -4848.2863 -4772.9462 329585.6008 -4848.2863 -4772.9462 LINE MINIMIZER BRACKET: DX 0.000421998 0.000843997 DU -13.8549 19.3971 DUDX -51426.2 -14433.7 60332 PRESSURE: 515 -4956.61 -206.278 -84.2815 -206.278 -4953.82 93.4245 -84.2815 93.4245 -4534.3 GPRESSURE: 515 -4919.96 -213.86 -79.4451 -197.193 -4919.48 99.1163 -94.0001 81.9928 -4494.21 ENERGY: 515 2331.2095 3580.4577 5847.2266 15.4471 -84438.9051 234.0477 0.0000 0.0000 0.0000 -72430.5165 0.0000 -72430.5165 -72430.5165 0.0000 -4814.9090 -4777.8829 329585.6008 -4814.9090 -4777.8829 LINE MINIMIZER BRACKET: DX 0.000162791 0.000681206 DU -1.15655 20.5536 DUDX -14433.7 -101.517 60332 PRESSURE: 516 -4961.26 -206.1 -84.499 -206.1 -4955.98 93.3957 -84.499 93.3957 -4534.93 GPRESSURE: 516 -4921.26 -214.085 -79.1027 -197.734 -4917.64 98.6776 -93.4326 81.2332 -4492.81 ENERGY: 516 2334.0994 3581.7990 5846.9666 15.5150 -84446.5219 237.8862 0.0000 0.0000 0.0000 -72430.2557 0.0000 -72430.2557 -72430.2557 0.0000 -4817.3904 -4777.2396 329585.6008 -4817.3904 -4777.2396 LINE MINIMIZER BRACKET: DX 0.000162791 6.81206e-05 DU -1.15655 0.26083 DUDX -14433.7 -101.517 5906.44 PRESSURE: 517 -4957.08 -206.264 -84.2949 -206.264 -4954.02 93.4075 -84.2949 93.4075 -4534.37 GPRESSURE: 517 -4920.11 -213.886 -79.402 -197.25 -4919.29 99.0579 -93.9353 81.9022 -4494.08 ENERGY: 517 2331.4855 3580.5874 5847.2004 15.4537 -84439.6726 234.4301 0.0000 0.0000 0.0000 -72430.5155 0.0000 -72430.5155 -72430.5155 0.0000 -4815.1570 -4777.8252 329585.6008 -4815.1570 -4777.8252 LINE MINIMIZER BRACKET: DX 0.000162791 6.81206e-06 DU -1.15655 0.00101413 DUDX -14433.7 -101.517 498.977 PRESSURE: 518 -4956.7 -206.278 -84.2816 -206.278 -4953.85 93.424 -84.2816 93.424 -4534.31 GPRESSURE: 518 -4919.99 -213.868 -79.4339 -197.207 -4919.43 99.1074 -93.9837 81.9775 -4494.18 ENERGY: 518 2331.2652 3580.4839 5847.2213 15.4485 -84439.0560 234.1252 0.0000 0.0000 0.0000 -72430.5120 0.0000 -72430.5120 -72430.5120 0.0000 -4814.9536 -4777.8656 329585.6008 -4814.9536 -4777.8656 LINE MINIMIZER BRACKET: DX 0.000162791 1.38093e-06 DU -1.15655 0.00454215 DUDX -14433.7 -101.517 20.2231 LINE MINIMIZER REDUCING GRADIENT FROM 76123.3 TO 76.1233 PRESSURE: 519 -4954.48 -205.87 -80.3291 -205.87 -4976.42 98.3058 -80.3291 98.3058 -4531.55 GPRESSURE: 519 -4903.25 -213.827 -71.5678 -197.443 -4924.25 102.247 -84.1993 83.1208 -4483 ENERGY: 519 2329.8799 3583.8750 5845.5008 15.2629 -84487.2387 255.0953 0.0000 0.0000 0.0000 -72457.6247 0.0000 -72457.6247 -72457.6247 0.0000 -4820.8166 -4770.1643 329585.6008 -4820.8166 -4770.1643 PRESSURE: 520 -4958.02 -205.133 -76.1922 -205.133 -5004.74 103.29 -76.1922 103.29 -4534.71 GPRESSURE: 520 -4887.13 -213.511 -63.7229 -197.431 -4929.69 105.727 -74.4378 84.5717 -4472.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2338.1035 3590.3398 5843.8921 15.2512 -84535.9778 276.9584 0.0000 0.0000 0.0000 -72471.4327 0.0000 -72471.4327 -72471.4327 0.0000 -4832.4920 -4763.2188 329585.6008 -4832.4920 -4763.2188 PRESSURE: 521 -4982.33 -202.727 -67.8848 -202.727 -5078.18 113.113 -67.8848 113.113 -4559.19 GPRESSURE: 521 -4856.68 -212.012 -48.5868 -196.641 -4941.78 113.316 -55.4227 88.014 -4455.91 ENERGY: 521 2383.5100 3612.4557 5840.9787 15.7565 -84635.2562 323.5938 0.0000 0.0000 0.0000 -72458.9617 0.0000 -72458.9617 -72458.9617 0.0000 -4873.2371 -4751.4541 329585.6008 -4873.2371 -4751.4541 LINE MINIMIZER BRACKET: DX 0.000443887 0.000887775 DU -13.8079 12.471 DUDX -46256.8 -16249 44348.1 PRESSURE: 522 -4962.26 -204.585 -74.0249 -204.585 -5022.21 105.91 -74.0249 105.91 -4538.83 GPRESSURE: 522 -4878.72 -213.208 -59.6504 -197.297 -4932.74 107.646 -69.3292 85.3874 -4467.78 ENERGY: 522 2346.4836 3595.0703 5843.0723 15.3171 -84562.3197 289.0711 0.0000 0.0000 0.0000 -72473.3052 0.0000 -72473.3052 -72473.3052 0.0000 -4841.0996 -4759.7477 329585.6008 -4841.0996 -4759.7477 LINE MINIMIZER BRACKET: DX 0.000238071 0.000649704 DU -1.87248 14.3435 DUDX -16249 -82.7452 44348.1 PRESSURE: 523 -4963.77 -204.457 -73.4055 -204.457 -5027.23 106.614 -73.4055 106.614 -4540.3 GPRESSURE: 523 -4876.51 -213.147 -58.5199 -197.286 -4933.57 108.17 -67.9165 85.6106 -4466.51 ENERGY: 523 2349.2529 3596.5143 5842.8536 15.3439 -84569.5640 292.4253 0.0000 0.0000 0.0000 -72473.1740 0.0000 -72473.1740 -72473.1740 0.0000 -4843.7682 -4758.8660 329585.6008 -4843.7682 -4758.8660 LINE MINIMIZER BRACKET: DX 0.000238071 6.49704e-05 DU -1.87248 0.131179 DUDX -16249 -82.7452 4339.07 PRESSURE: 524 -4962.42 -204.564 -73.9702 -204.564 -5022.71 105.965 -73.9702 105.965 -4538.96 GPRESSURE: 524 -4878.51 -213.193 -59.5436 -197.287 -4932.83 107.681 -69.1951 85.3945 -4467.64 ENERGY: 524 2346.7512 3595.2118 5843.0504 15.3196 -84563.0447 289.4056 0.0000 0.0000 0.0000 -72473.3061 0.0000 -72473.3061 -72473.3061 0.0000 -4841.3622 -4759.6598 329585.6008 -4841.3622 -4759.6598 LINE MINIMIZER BRACKET: DX 6.49704e-06 5.84733e-05 DU -0.000962373 0.132142 DUDX -82.7452 359.356 4339.07 PRESSURE: 525 -4962.37 -204.569 -73.9913 -204.569 -5022.54 105.943 -73.9913 105.943 -4538.92 GPRESSURE: 525 -4878.59 -213.196 -59.5827 -197.288 -4932.81 107.666 -69.2438 85.3896 -4467.7 ENERGY: 525 2346.6562 3595.1616 5843.0581 15.3187 -84562.7938 289.2871 0.0000 0.0000 0.0000 -72473.3120 0.0000 -72473.3120 -72473.3120 0.0000 -4841.2759 -4759.6978 329585.6008 -4841.2759 -4759.6978 LINE MINIMIZER BRACKET: DX 4.19671e-06 2.30033e-06 DU -0.00679674 0.00583437 DUDX -82.7452 202.907 359.356 PRESSURE: 526 -4962.36 -204.568 -73.9927 -204.568 -5022.51 105.938 -73.9927 105.938 -4538.91 GPRESSURE: 526 -4878.6 -213.195 -59.5875 -197.287 -4932.8 107.662 -69.2504 85.3877 -4467.7 ENERGY: 526 2346.6389 3595.1525 5843.0596 15.3186 -84562.7442 289.2655 0.0000 0.0000 0.0000 -72473.3091 0.0000 -72473.3091 -72473.3091 0.0000 -4841.2557 -4759.7002 329585.6008 -4841.2557 -4759.7002 LINE MINIMIZER BRACKET: DX 4.19671e-07 2.30033e-06 DU -0.00287296 0.00583437 DUDX 174.317 202.907 359.356 PRESSURE: 527 -4962.37 -204.569 -73.9913 -204.569 -5022.54 105.943 -73.9913 105.943 -4538.92 GPRESSURE: 527 -4878.59 -213.196 -59.5827 -197.288 -4932.81 107.666 -69.2438 85.3896 -4467.7 ENERGY: 527 2346.6562 3595.1616 5843.0581 15.3187 -84562.7938 289.2871 0.0000 0.0000 0.0000 -72473.3120 0.0000 -72473.3120 -72473.3120 0.0000 -4841.2759 -4759.6978 329585.6008 -4841.2759 -4759.6978 LINE MINIMIZER REDUCING GRADIENT FROM 88750.2 TO 88.7502 PRESSURE: 528 -4954.34 -206.938 -80.3595 -206.938 -5005.37 104.187 -80.3595 104.187 -4545.36 GPRESSURE: 528 -4872.58 -215.941 -67.4622 -201.769 -4918.54 108.369 -75.9078 86.0296 -4474.03 ENERGY: 528 2341.0135 3597.7629 5841.0780 14.9361 -84611.2986 310.8652 0.0000 0.0000 0.0000 -72505.6428 0.0000 -72505.6428 -72505.6428 0.0000 -4835.0232 -4755.0500 329585.6008 -4835.0232 -4755.0500 PRESSURE: 529 -4951.66 -209.414 -86.5305 -209.414 -4993.4 102.218 -86.5305 102.218 -4557.2 GPRESSURE: 529 -4866.47 -218.743 -75.271 -206.394 -4903.89 109.124 -82.4741 86.7138 -4480.7 ENERGY: 529 2339.3846 3602.3123 5839.2143 14.6984 -84660.3064 333.3608 0.0000 0.0000 0.0000 -72531.3359 0.0000 -72531.3359 -72531.3359 0.0000 -4834.0839 -4750.3551 329585.6008 -4834.0839 -4750.3551 PRESSURE: 530 -4962.06 -214.004 -98.1835 -214.004 -4985.13 97.7453 -98.1835 97.7453 -4596.92 GPRESSURE: 530 -4853.47 -223.763 -90.515 -215.379 -4873.41 110.927 -95.193 88.3647 -4494.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2348.2343 3617.2609 5835.8446 14.6636 -84759.9410 381.3731 0.0000 0.0000 0.0000 -72562.5645 0.0000 -72562.5645 -72562.5645 0.0000 -4848.0376 -4740.6012 329585.6008 -4848.0376 -4740.6012 PRESSURE: 531 -5046.54 -222.101 -118.813 -222.101 -5029.82 86.1639 -118.813 86.1639 -4740.3 GPRESSURE: 531 -4823.95 -231.205 -119.004 -232.172 -4804.41 115.877 -118.541 92.7632 -4526.31 ENERGY: 531 2415.5146 3670.5820 5830.5311 16.3925 -84967.0581 491.8530 0.0000 0.0000 0.0000 -72542.1848 0.0000 -72542.1848 -72542.1848 0.0000 -4938.8855 -4718.2243 329585.6008 -4938.8855 -4718.2243 LINE MINIMIZER BRACKET: DX 0.000800363 0.00160073 DU -31.2286 20.3797 DUDX -56058.6 -22437.3 49231 PRESSURE: 532 -4979.83 -216.795 -105.179 -216.795 -4990.79 94.4619 -105.179 94.4619 -4633.49 GPRESSURE: 532 -4844.7 -226.612 -99.9483 -220.991 -4852.97 112.297 -103.007 89.5936 -4504.62 ENERGY: 532 2362.4132 3630.8763 5833.9460 14.9523 -84824.8564 414.3408 0.0000 0.0000 0.0000 -72568.3279 0.0000 -72568.3279 -72568.3279 0.0000 -4868.0342 -4734.0956 329585.6008 -4868.0342 -4734.0956 LINE MINIMIZER BRACKET: DX 0.000510622 0.0010901 DU -5.76336 26.143 DUDX -22437.3 -321.497 49231 PRESSURE: 533 -4984.83 -217.35 -106.613 -217.35 -4993.16 93.693 -106.613 93.693 -4642.48 GPRESSURE: 533 -4842.86 -227.151 -101.915 -222.154 -4848.55 112.596 -104.628 89.8557 -4506.8 ENERGY: 533 2366.3129 3634.1947 5833.5658 15.0456 -84838.9263 421.6367 0.0000 0.0000 0.0000 -72568.1706 0.0000 -72568.1706 -72568.1706 0.0000 -4873.4921 -4732.7384 329585.6008 -4873.4921 -4732.7384 LINE MINIMIZER BRACKET: DX 0.000510622 0.00010901 DU -5.76336 0.157282 DUDX -22437.3 -321.497 4480.89 PRESSURE: 534 -4980.32 -216.848 -105.32 -216.848 -4991 94.3903 -105.32 94.3903 -4634.37 GPRESSURE: 534 -4844.53 -226.664 -100.143 -221.105 -4852.52 112.332 -103.167 89.6241 -4504.84 ENERGY: 534 2362.7893 3631.2016 5833.9076 14.9611 -84826.2640 415.0661 0.0000 0.0000 0.0000 -72568.3382 0.0000 -72568.3382 -72568.3382 0.0000 -4868.5659 -4733.9643 329585.6008 -4868.5659 -4733.9643 LINE MINIMIZER BRACKET: DX 1.0901e-05 9.81094e-05 DU -0.0103614 0.167643 DUDX -321.497 157.508 4480.89 PRESSURE: 535 -4980.28 -216.843 -105.305 -216.843 -4990.97 94.398 -105.305 94.398 -4634.28 GPRESSURE: 535 -4844.55 -226.659 -100.122 -221.094 -4852.56 112.329 -103.15 89.6214 -4504.82 ENERGY: 535 2362.7515 3631.1690 5833.9114 14.9602 -84826.1211 414.9936 0.0000 0.0000 0.0000 -72568.3353 0.0000 -72568.3353 -72568.3353 0.0000 -4868.5099 -4733.9748 329585.6008 -4868.5099 -4733.9748 LINE MINIMIZER BRACKET: DX 1.0901e-06 9.81094e-05 DU -0.00291259 0.167643 DUDX 109.661 157.508 4480.89 PRESSURE: 536 -4980.32 -216.848 -105.32 -216.848 -4991 94.3903 -105.32 94.3903 -4634.37 GPRESSURE: 536 -4844.53 -226.664 -100.143 -221.105 -4852.52 112.332 -103.167 89.6241 -4504.84 ENERGY: 536 2362.7893 3631.2016 5833.9076 14.9611 -84826.2640 415.0661 0.0000 0.0000 0.0000 -72568.3382 0.0000 -72568.3382 -72568.3382 0.0000 -4868.5659 -4733.9643 329585.6008 -4868.5659 -4733.9643 LINE MINIMIZER REDUCING GRADIENT FROM 153601 TO 153.601 PRESSURE: 537 -4931.31 -201.684 -98.7124 -201.684 -4942.16 102.866 -98.7124 102.866 -4508.28 GPRESSURE: 537 -4827.4 -207.651 -98.0733 -212.259 -4839.07 120.44 -102.066 100.172 -4425 ENERGY: 537 2354.6671 3625.8659 5829.2424 14.4789 -84942.8331 478.0178 0.0000 0.0000 0.0000 -72640.5611 0.0000 -72640.5611 -72640.5611 0.0000 -4793.9189 -4697.1570 329585.6008 -4793.9189 -4697.1570 PRESSURE: 538 -4918.26 -186.441 -90.1468 -186.441 -4931.22 108.927 -90.1468 108.927 -4424.29 GPRESSURE: 538 -4808.88 -187.959 -94.4525 -203.042 -4824.93 127.896 -99.595 109.828 -4352.35 ENERGY: 538 2395.2587 3636.0998 5825.1342 14.5172 -85063.2794 548.8475 0.0000 0.0000 0.0000 -72643.4221 0.0000 -72643.4221 -72643.4221 0.0000 -4757.9212 -4662.0562 329585.6008 -4757.9212 -4662.0562 PRESSURE: 539 -4995.62 -156.282 -66.5871 -156.282 -5015.82 114.344 -66.5871 114.344 -4378.76 GPRESSURE: 539 -4761.2 -147.12 -80.9709 -184.071 -4785.99 142.083 -89.4256 127.271 -4223.83 ENERGY: 539 2626.5342 3702.2856 5818.4860 15.9226 -85315.6989 720.2200 0.0000 0.0000 0.0000 -72432.2505 0.0000 -72432.2505 -72432.2505 0.0000 -4796.7350 -4590.3405 329585.6008 -4796.7350 -4590.3405 LINE MINIMIZER BRACKET: DX 0.000691938 0.00138388 DU -2.86103 211.172 DUDX -54429.4 46973.7 261564 PRESSURE: 540 -4919.7 -193.455 -94.417 -193.455 -4931.5 106.336 -94.417 106.336 -4457.54 GPRESSURE: 540 -4817.5 -197.098 -96.4145 -207.319 -4831.49 124.433 -100.993 105.386 -4384.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2370.5121 3629.4799 5826.9548 14.4395 -85007.3160 515.2352 0.0000 0.0000 0.0000 -72650.6945 0.0000 -72650.6945 -72650.6945 0.0000 -4769.5812 -4677.9102 329585.6008 -4769.5812 -4677.9102 LINE MINIMIZER BRACKET: DX 0.000373959 0.000317979 DU -10.1335 7.27244 DUDX -54429.4 21.0132 46973.7 LINE MINIMIZER REDUCING GRADIENT FROM 169015 TO 169.015 PRESSURE: 541 -4814.9 -198.896 -95.1163 -198.896 -4835.28 115.684 -95.1163 115.684 -4486.06 GPRESSURE: 541 -4760.44 -192.555 -90.5927 -201.574 -4788.68 133.487 -95.8124 116.305 -4431.94 ENERGY: 541 2352.1493 3623.8430 5822.1631 14.5869 -85119.8251 582.1406 0.0000 0.0000 0.0000 -72724.9421 0.0000 -72724.9421 -72724.9421 0.0000 -4712.0800 -4660.3525 329585.6008 -4712.0800 -4660.3525 PRESSURE: 542 -4752.2 -205.455 -95.0158 -205.455 -4781.06 125.102 -95.0158 125.102 -4560.26 GPRESSURE: 542 -4702.56 -188.737 -84.0139 -196.631 -4744.04 144.217 -89.9029 128.957 -4485 ENERGY: 542 2385.4275 3635.8886 5818.2329 15.5468 -85236.2712 658.3279 0.0000 0.0000 0.0000 -72722.8475 0.0000 -72722.8475 -72722.8475 0.0000 -4697.8407 -4643.8671 329585.6008 -4697.8407 -4643.8671 LINE MINIMIZER BRACKET: DX 0.000660931 0.000660931 DU -74.2476 2.09468 DUDX -169015 -54787.4 61983.9 PRESSURE: 543 -4779.94 -201.73 -95.1164 -201.73 -4804.4 119.956 -95.1164 119.956 -4515.37 GPRESSURE: 543 -4733.14 -190.529 -87.5457 -199.008 -4767.8 138.169 -93.067 121.895 -4456.23 ENERGY: 543 2361.4397 3627.3277 5820.1960 14.9377 -85174.2539 616.8984 0.0000 0.0000 0.0000 -72733.4545 0.0000 -72733.4545 -72733.4545 0.0000 -4699.8998 -4652.3873 329585.6008 -4699.8998 -4652.3873 LINE MINIMIZER BRACKET: DX 0.000312394 0.000348536 DU -8.51239 10.6071 DUDX -54787.4 -1.3979 61983.9 LINE MINIMIZER REDUCING GRADIENT FROM 114423 TO 114.423 PRESSURE: 544 -4741.91 -208.814 -96.7082 -208.814 -4754.41 115.288 -96.7082 115.288 -4470.5 GPRESSURE: 544 -4713.94 -196.096 -90.2725 -200.865 -4736.35 134.814 -93.9838 123.59 -4423.24 ENERGY: 544 2354.1801 3620.5905 5818.1180 14.7088 -85218.3020 639.6290 0.0000 0.0000 0.0000 -72771.0756 0.0000 -72771.0756 -72771.0756 0.0000 -4655.6085 -4624.5103 329585.6008 -4655.6085 -4624.5103 PRESSURE: 545 -4711.34 -215.993 -97.7711 -215.993 -4712.72 110.456 -97.7711 110.456 -4433.7 GPRESSURE: 545 -4694.74 -201.642 -92.6802 -202.834 -4705.29 131.618 -94.5947 125.44 -4391.1 ENERGY: 545 2357.1024 3617.6752 5816.2020 14.6635 -85262.8639 663.8612 0.0000 0.0000 0.0000 -72793.3597 0.0000 -72793.3597 -72793.3597 0.0000 -4619.2522 -4597.0427 329585.6008 -4619.2522 -4597.0427 PRESSURE: 546 -4672.85 -230.529 -99.1051 -230.529 -4653.3 100.474 -99.1051 100.474 -4384.04 GPRESSURE: 546 -4656.44 -212.59 -97.2737 -206.98 -4643.53 125.873 -95.6465 129.709 -4329.19 ENERGY: 546 2393.1620 3623.4074 5812.8669 15.1046 -85353.5150 717.1119 0.0000 0.0000 0.0000 -72791.8622 0.0000 -72791.8622 -72791.8622 0.0000 -4570.0618 -4543.0524 329585.6008 -4570.0618 -4543.0524 LINE MINIMIZER BRACKET: DX 0.000395136 0.000790271 DU -22.2841 1.49748 DUDX -75646.4 -36885.5 40843.2 PRESSURE: 547 -4689.34 -222.846 -98.5677 -222.846 -4680.44 105.777 -98.5677 105.777 -4406.19 GPRESSURE: 547 -4676.59 -206.837 -94.931 -204.734 -4675.82 128.794 -95.1529 127.393 -4361.36 ENERGY: 547 2369.2498 3618.4710 5814.5326 14.7863 -85305.7372 688.3650 0.0000 0.0000 0.0000 -72800.3325 0.0000 -72800.3325 -72800.3325 0.0000 -4591.9894 -4571.2570 329585.6008 -4591.9894 -4571.2570 LINE MINIMIZER BRACKET: DX 0.000375828 0.000414443 DU -6.97279 8.47027 DUDX -36885.5 25.2298 40843.2 LINE MINIMIZER REDUCING GRADIENT FROM 109631 TO 109.631 PRESSURE: 548 -4670.32 -221.136 -97.5571 -221.136 -4672.43 108.805 -97.5571 108.805 -4385.91 GPRESSURE: 548 -4663.71 -207.97 -96.8378 -203.809 -4668.6 127.143 -94.3636 130.613 -4352.77 ENERGY: 548 2365.6089 3611.2940 5812.4717 14.5903 -85349.3121 709.7337 0.0000 0.0000 0.0000 -72835.6135 0.0000 -72835.6135 -72835.6135 0.0000 -4576.2226 -4561.6965 329585.6008 -4576.2226 -4561.6965 PRESSURE: 549 -4659.22 -219.45 -96.2123 -219.45 -4672.19 111.856 -96.2123 111.856 -4373.19 GPRESSURE: 549 -4651.53 -209.145 -98.4469 -203.051 -4661.95 125.86 -93.3142 134.162 -4345.16 ENERGY: 549 2372.1245 3608.0456 5810.5920 14.5445 -85393.3808 732.4575 0.0000 0.0000 0.0000 -72855.6169 0.0000 -72855.6169 -72855.6169 0.0000 -4568.1993 -4552.8799 329585.6008 -4568.1993 -4552.8799 PRESSURE: 550 -4660.23 -216.627 -91.867 -216.627 -4694.77 118.612 -91.867 118.612 -4370.07 GPRESSURE: 550 -4628.65 -212.076 -100.132 -202.376 -4650.24 124.897 -89.7291 142.762 -4332.51 TIMING: 550 CPU: 5.97727, 0.0098088/step Wall: 5.97727, 0.0098088/step, 0.0094001 hours remaining, 3598.214844 MB of memory 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 2415.8067 3613.2823 5807.3729 14.8901 -85482.8076 782.1430 0.0000 0.0000 0.0000 -72849.3126 0.0000 -72849.3126 -72849.3126 0.0000 -4575.0219 -4537.1317 329585.6008 -4575.0219 -4537.1317 LINE MINIMIZER BRACKET: DX 0.000391511 0.000783021 DU -20.0034 6.30422 DUDX -70566.4 -31358 47711.1 PRESSURE: 551 -4655.9 -218.248 -94.7352 -218.248 -4677.51 114.472 -94.7352 114.472 -4368.47 GPRESSURE: 551 -4642.19 -210.229 -99.345 -202.656 -4657.06 125.255 -92.1148 137.387 -4339.8 ENERGY: 551 2384.5919 3608.2591 5809.2254 14.6131 -85428.7734 751.5342 0.0000 0.0000 0.0000 -72860.5497 0.0000 -72860.5497 -72860.5497 0.0000 -4567.2954 -4546.3478 329585.6008 -4567.2954 -4546.3478 LINE MINIMIZER BRACKET: DX 0.000311526 0.000471495 DU -4.93282 11.237 DUDX -31358 -21.4352 47711.1 LINE MINIMIZER REDUCING GRADIENT FROM 119352 TO 119.352 PRESSURE: 552 -4660.21 -212.713 -90.2932 -212.713 -4682.54 112.467 -90.2932 112.467 -4392.08 GPRESSURE: 552 -4643.22 -205.567 -94.3052 -196.354 -4658.6 115.817 -85.6684 131.422 -4360.48 ENERGY: 552 2378.3151 3603.4275 5807.3924 14.5135 -85471.7615 772.0471 0.0000 0.0000 0.0000 -72896.0659 0.0000 -72896.0659 -72896.0659 0.0000 -4578.2784 -4554.1021 329585.6008 -4578.2784 -4554.1021 PRESSURE: 553 -4673.11 -207.149 -85.7637 -207.149 -4696.41 110.349 -85.7637 110.349 -4424.22 GPRESSURE: 553 -4645.04 -200.901 -89.1813 -190.143 -4661.16 106.582 -79.118 125.626 -4382.33 ENERGY: 553 2383.6198 3602.7988 5805.7474 14.5205 -85515.3434 793.9491 0.0000 0.0000 0.0000 -72914.7077 0.0000 -72914.7077 -72914.7077 0.0000 -4597.9141 -4562.8438 329585.6008 -4597.9141 -4562.8438 PRESSURE: 554 -4723.29 -195.433 -76.3363 -195.433 -4749.55 106.29 -76.3363 106.29 -4514.19 GPRESSURE: 554 -4649.56 -191.056 -78.5891 -177.415 -4668.25 89.1424 -65.6103 115.025 -4429.63 ENERGY: 554 2429.1943 3614.1956 5803.0111 14.8620 -85603.7359 842.1144 0.0000 0.0000 0.0000 -72900.3586 0.0000 -72900.3586 -72900.3586 0.0000 -4662.3457 -4582.4810 329585.6008 -4662.3457 -4582.4810 LINE MINIMIZER BRACKET: DX 0.000368614 0.000737228 DU -18.6418 14.3491 DUDX -73398.1 -27183 66316.2 PRESSURE: 555 -4684.29 -203.746 -83.0534 -203.746 -4708.36 109.117 -83.0534 109.117 -4446.8 GPRESSURE: 555 -4646.16 -198.037 -86.1306 -186.406 -4662.91 101.335 -75.224 122.382 -4395.5 ENERGY: 555 2392.0714 3604.3753 5804.8746 14.5746 -85540.8557 807.3711 0.0000 0.0000 0.0000 -72917.5887 0.0000 -72917.5887 -72917.5887 0.0000 -4613.1470 -4568.1922 329585.6008 -4613.1470 -4568.1922 LINE MINIMIZER BRACKET: DX 0.000214807 0.000522421 DU -2.88105 17.2302 DUDX -27183 -102.044 66316.2 LINE MINIMIZER REDUCING GRADIENT FROM 108198 TO 108.198 PRESSURE: 556 -4687.47 -201.964 -88.1283 -201.964 -4694.97 114.235 -88.1283 114.235 -4420.63 GPRESSURE: 556 -4647.98 -195.471 -88.8683 -183.027 -4654.5 101.818 -81.4463 125.796 -4373.41 ENERGY: 556 2383.4905 3600.5004 5803.5872 14.3247 -85575.5945 821.2826 0.0000 0.0000 0.0000 -72952.4092 0.0000 -72952.4092 -72952.4092 0.0000 -4601.0241 -4558.6321 329585.6008 -4601.0241 -4558.6321 PRESSURE: 557 -4697.59 -199.87 -92.6632 -199.87 -4689.18 118.971 -92.6632 118.971 -4401.97 GPRESSURE: 557 -4649.48 -192.62 -91.1696 -179.399 -4646.25 102.132 -87.2404 129.034 -4352.03 ENERGY: 557 2383.3076 3599.9832 5802.4583 14.1816 -85610.6982 836.6015 0.0000 0.0000 0.0000 -72974.1660 0.0000 -72974.1660 -72974.1660 0.0000 -4596.2489 -4549.2539 329585.6008 -4596.2489 -4549.2539 PRESSURE: 558 -4739.31 -195.16 -100.786 -195.16 -4700.43 128.279 -100.786 128.279 -4387.32 GPRESSURE: 558 -4652.18 -186.486 -95.1076 -171.822 -4630.22 103.156 -98.1936 135.937 -4311.56 ENERGY: 558 2408.1080 3609.0092 5800.6687 14.2133 -85682.3254 871.5794 0.0000 0.0000 0.0000 -72978.7469 0.0000 -72978.7469 -72978.7469 0.0000 -4609.0200 -4531.3191 329585.6008 -4609.0200 -4531.3191 PRESSURE: 559 -4905.65 -183.305 -113.146 -183.305 -4812.63 146.126 -113.146 146.126 -4446.84 GPRESSURE: 559 -4652.74 -172.138 -100.175 -155.112 -4598.39 106.287 -117.386 150.976 -4237.99 ENERGY: 559 2558.9792 3667.1952 5798.9066 15.5346 -85830.2832 960.1054 0.0000 0.0000 0.0000 -72829.5623 0.0000 -72829.5623 -72829.5623 0.0000 -4721.7073 -4496.3754 329585.6008 -4721.7073 -4496.3754 LINE MINIMIZER BRACKET: DX 0.000763154 0.00152631 DU -4.58083 149.185 DUDX -40036.9 28367 167669 PRESSURE: 560 -4718.73 -197.139 -97.5407 -197.139 -4692.22 124.519 -97.5407 124.519 -4389.74 GPRESSURE: 560 -4651.23 -189.042 -93.5394 -174.955 -4636.87 102.725 -93.7246 133.08 -4327.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2393.8054 3603.6600 5801.3321 14.1491 -85652.5996 856.4313 0.0000 0.0000 0.0000 -72983.2217 0.0000 -72983.2217 -72983.2217 0.0000 -4600.2274 -4538.6736 329585.6008 -4600.2274 -4538.6736 LINE MINIMIZER BRACKET: DX 0.000448218 0.000314936 DU -9.05566 4.47483 DUDX -40036.9 81.3554 28367 LINE MINIMIZER REDUCING GRADIENT FROM 97854.5 TO 97.8545 PRESSURE: 561 -4709.15 -187.139 -96.0462 -187.139 -4717.63 134.195 -96.0462 134.195 -4371.14 GPRESSURE: 561 -4646.1 -186.969 -87.6367 -173.819 -4668.52 107.492 -91.6654 142.11 -4325.08 ENERGY: 561 2383.8952 3599.3544 5798.9241 13.7870 -85719.5227 884.8158 0.0000 0.0000 0.0000 -73038.7463 0.0000 -73038.7463 -73038.7463 0.0000 -4599.3062 -4546.5660 329585.6008 -4599.3062 -4546.5660 PRESSURE: 562 -4725.95 -176.716 -93.5622 -176.716 -4768.88 142.442 -93.5622 142.442 -4378.84 GPRESSURE: 562 -4639.81 -184.127 -81.2219 -171.878 -4699.28 111.864 -89.111 150.815 -4324.22 ENERGY: 562 2399.2752 3607.4217 5797.0731 13.8488 -85787.7784 918.5379 0.0000 0.0000 0.0000 -73051.6218 0.0000 -73051.6218 -73051.6218 0.0000 -4624.5581 -4554.4363 329585.6008 -4624.5581 -4554.4363 PRESSURE: 563 -4838.63 -154.957 -85.6754 -154.957 -4947.53 156.003 -85.6754 156.003 -4473.37 GPRESSURE: 563 -4623.42 -176.398 -66.7076 -165.95 -4756.53 120.391 -82.4022 168.268 -4328.57 ENERGY: 563 2506.6903 3660.4262 5794.9740 15.4985 -85928.7268 1003.1398 0.0000 0.0000 0.0000 -72947.9980 0.0000 -72947.9980 -72947.9980 0.0000 -4753.1784 -4569.5060 329585.6008 -4753.1784 -4569.5060 LINE MINIMIZER BRACKET: DX 0.000784447 0.00156889 DU -12.8755 103.624 DUDX -43749 10704.1 122053 PRESSURE: 564 -4720.47 -178.881 -94.1543 -178.881 -4756.78 140.865 -94.1543 140.865 -4375.23 GPRESSURE: 564 -4641.07 -184.819 -82.556 -172.397 -4693.34 110.974 -89.6788 149.066 -4324.23 ENERGY: 564 2394.2319 3604.8525 5797.3949 13.8003 -85774.1875 911.4483 0.0000 0.0000 0.0000 -73052.4597 0.0000 -73052.4597 -73052.4597 0.0000 -4617.4944 -4552.8804 329585.6008 -4617.4944 -4552.8804 LINE MINIMIZER BRACKET: DX 0.000629625 0.000154822 DU -13.7134 0.837856 DUDX -43749 -87.8252 10704.1 LINE MINIMIZER REDUCING GRADIENT FROM 92389.2 TO 92.3892 PRESSURE: 565 -4716.05 -177.454 -87.3457 -177.454 -4731.81 142.15 -87.3457 142.15 -4364.42 GPRESSURE: 565 -4636.32 -188.585 -74.6446 -173.624 -4660.95 110.451 -78.3762 150.109 -4319.51 ENERGY: 565 2390.7472 3602.1657 5794.3251 13.7095 -85837.8686 934.4182 0.0000 0.0000 0.0000 -73102.5029 0.0000 -73102.5029 -73102.5029 0.0000 -4604.0929 -4538.9263 329585.6008 -4604.0929 -4538.9263 PRESSURE: 566 -4735.77 -175.76 -80.1649 -175.76 -4731.66 142.38 -80.1649 142.38 -4380.88 GPRESSURE: 566 -4631 -192.346 -66.486 -174.938 -4628.5 110.068 -66.8606 151.275 -4317.75 ENERGY: 566 2417.1031 3611.2753 5791.7423 14.0398 -85902.8983 962.3210 0.0000 0.0000 0.0000 -73106.4169 0.0000 -73106.4169 -73106.4169 0.0000 -4616.1048 -4525.7482 329585.6008 -4616.1048 -4525.7482 PRESSURE: 567 -4848.79 -172.034 -65.3432 -172.034 -4804.95 139.959 -65.3432 139.959 -4494.02 GPRESSURE: 567 -4619.44 -200.17 -49.9067 -178.208 -4562.35 109.78 -43.6525 154.03 -4321.45 ENERGY: 567 2559.7697 3665.2070 5787.9219 16.0335 -86037.3368 1033.9476 0.0000 0.0000 0.0000 -72974.4572 0.0000 -72974.4572 -72974.4572 0.0000 -4715.9186 -4501.0821 329585.6008 -4715.9186 -4501.0821 LINE MINIMIZER BRACKET: DX 0.000790062 0.00158012 DU -3.91391 131.96 DUDX -34225.7 24277.9 143484 PRESSURE: 568 -4724.58 -176.492 -83.2044 -176.492 -4728.7 142.449 -83.2044 142.449 -4370.65 GPRESSURE: 568 -4633.2 -190.781 -69.9234 -174.379 -4641.98 110.244 -71.6849 150.82 -4318.04 ENERGY: 568 2402.5341 3606.0549 5792.7579 13.8508 -85875.6730 950.1213 0.0000 0.0000 0.0000 -73110.3540 0.0000 -73110.3540 -73110.3540 0.0000 -4607.9755 -4531.0751 329585.6008 -4607.9755 -4531.0751 LINE MINIMIZER BRACKET: DX 0.000461977 0.000328085 DU -7.85106 3.93715 DUDX -34225.7 -75.2092 24277.9 LINE MINIMIZER REDUCING GRADIENT FROM 112296 TO 112.296 PRESSURE: 569 -4720.5 -164.299 -87.144 -164.299 -4704.88 134.599 -87.144 134.599 -4355.77 GPRESSURE: 569 -4633.59 -177.749 -79.6376 -163.341 -4618.94 107.171 -81.0774 145.151 -4298.65 ENERGY: 569 2400.6052 3607.5949 5789.3262 13.5523 -85945.2618 975.6020 0.0000 0.0000 0.0000 -73158.5812 0.0000 -73158.5812 -73158.5812 0.0000 -4593.7151 -4517.0605 329585.6008 -4593.7151 -4517.0605 PRESSURE: 570 -4749.13 -152.485 -90.1608 -152.485 -4710.94 127.406 -90.1608 127.406 -4373.93 GPRESSURE: 570 -4635.8 -165.646 -88.9885 -152.966 -4596.5 104.964 -90.0938 140.524 -4282.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2439.4475 3624.8087 5786.5513 13.6710 -86016.6264 1007.2475 0.0000 0.0000 0.0000 -73144.9004 0.0000 -73144.9004 -73144.9004 0.0000 -4611.3320 -4504.8314 329585.6008 -4611.3320 -4504.8314 LINE MINIMIZER BRACKET: DX 0.00070439 0.00070439 DU -48.2272 13.6808 DUDX -112296 -24498.4 63874.1 PRESSURE: 571 -4725.19 -161.053 -88.0373 -161.053 -4703.66 132.534 -88.0373 132.534 -4357.55 GPRESSURE: 571 -4634.03 -174.37 -82.2483 -160.474 -4612.71 106.474 -83.5872 143.767 -4293.81 ENERGY: 571 2407.3362 3610.8155 5788.4874 13.5434 -85965.0155 983.7952 0.0000 0.0000 0.0000 -73161.0379 0.0000 -73161.0379 -73161.0379 0.0000 -4595.4675 -4513.5165 329585.6008 -4595.4675 -4513.5165 LINE MINIMIZER BRACKET: DX 0.00019645 0.000507939 DU -2.45673 16.1375 DUDX -24498.4 71.1578 63874.1 LINE MINIMIZER REDUCING GRADIENT FROM 88479 TO 88.479 PRESSURE: 572 -4697.63 -163.021 -83.6695 -163.021 -4680.25 127.343 -83.6695 127.343 -4344.67 GPRESSURE: 572 -4628.98 -173.483 -81.1624 -161.023 -4615 105.93 -82.3026 140.073 -4291.62 ENERGY: 572 2398.1454 3608.9646 5786.7810 13.3345 -85992.0263 995.0742 0.0000 0.0000 0.0000 -73189.7265 0.0000 -73189.7265 -73189.7265 0.0000 -4574.1867 -4511.8631 329585.6008 -4574.1867 -4511.8631 PRESSURE: 573 -4676.54 -165.094 -78.9058 -165.094 -4663.08 122.331 -78.9058 122.331 -4337.94 GPRESSURE: 573 -4624.03 -172.86 -79.8343 -161.763 -4617.44 105.565 -80.7499 136.567 -4289.69 ENERGY: 573 2396.8193 3610.0886 5785.2317 13.3273 -86019.2380 1007.5395 0.0000 0.0000 0.0000 -73206.2316 0.0000 -73206.2316 -73206.2316 0.0000 -4559.1896 -4510.3856 329585.6008 -4559.1896 -4510.3856 PRESSURE: 574 -4653.98 -169.141 -68.6163 -169.141 -4647.36 112.708 -68.6163 112.708 -4343.71 GPRESSURE: 574 -4614.66 -171.921 -76.8734 -163.374 -4622.62 105.19 -77.2501 129.986 -4287.5 ENERGY: 574 2417.8371 3621.2512 5782.5903 13.9193 -86074.5799 1036.1093 0.0000 0.0000 0.0000 -73202.8728 0.0000 -73202.8728 -73202.8728 0.0000 -4548.3526 -4508.2597 329585.6008 -4548.3526 -4508.2597 LINE MINIMIZER BRACKET: DX 0.000391685 0.000783369 DU -16.5052 3.35889 DUDX -57599.8 -26665.2 35531.5 PRESSURE: 575 -4663.65 -166.798 -74.5282 -166.798 -4653.24 118.105 -74.5282 118.105 -4337.17 GPRESSURE: 575 -4619.94 -172.354 -78.542 -162.386 -4619.59 105.333 -79.2362 133.651 -4288.35 ENERGY: 575 2401.9955 3613.4404 5784.0196 13.4830 -86042.8901 1019.2437 0.0000 0.0000 0.0000 -73210.7080 0.0000 -73210.7080 -73210.7080 0.0000 -4551.3540 -4509.2960 329585.6008 -4551.3540 -4509.2960 LINE MINIMIZER BRACKET: DX 0.000337427 0.000445943 DU -4.47632 7.83521 DUDX -26665.2 61.319 35531.5 LINE MINIMIZER REDUCING GRADIENT FROM 86909.9 TO 86.9099 PRESSURE: 576 -4639.74 -164.294 -67.3788 -164.294 -4639.91 114.213 -67.3788 114.213 -4332.66 GPRESSURE: 576 -4617.06 -166.404 -69.8638 -156.941 -4625.1 105.509 -69.7912 130.454 -4305.53 ENERGY: 576 2393.9648 3612.5585 5782.5249 13.5254 -86069.5160 1028.7974 0.0000 0.0000 0.0000 -73238.1450 0.0000 -73238.1450 -73238.1450 0.0000 -4537.4362 -4515.8940 329585.6008 -4537.4362 -4515.8940 PRESSURE: 577 -4621.97 -161.411 -60.301 -161.411 -4632.9 110.371 -60.301 110.371 -4334.59 GPRESSURE: 577 -4614.41 -160.196 -61.3435 -151.223 -4630.89 105.946 -60.4788 127.504 -4323.31 ENERGY: 577 2393.9820 3614.6815 5781.1789 13.7069 -86096.4231 1039.4820 0.0000 0.0000 0.0000 -73253.3919 0.0000 -73253.3919 -73253.3919 0.0000 -4529.8194 -4522.8698 329585.6008 -4529.8194 -4522.8698 PRESSURE: 578 -4604.72 -155.046 -45.9465 -155.046 -4636.81 102.039 -45.9465 102.039 -4357.6 GPRESSURE: 578 -4609.69 -147.527 -44.3427 -139.524 -4642.33 106.85 -41.8787 121.451 -4360.57 ENERGY: 578 2418.0984 3627.9355 5778.9341 14.4735 -86150.7619 1064.3183 0.0000 0.0000 0.0000 -73247.0020 0.0000 -73247.0020 -73247.0020 0.0000 -4533.0420 -4537.5282 329585.6008 -4533.0420 -4537.5282 LINE MINIMIZER BRACKET: DX 0.000385191 0.000770382 DU -15.2469 6.38982 DUDX -55164.5 -23444.2 40029.3 PRESSURE: 579 -4612.69 -159.179 -54.9968 -159.179 -4631.54 107.269 -54.9968 107.269 -4340.09 GPRESSURE: 579 -4612.52 -155.586 -55.027 -146.967 -4635.12 106.157 -53.5671 125.165 -4336.78 ENERGY: 579 2399.1524 3618.1782 5780.2805 13.9282 -86116.3744 1048.1108 0.0000 0.0000 0.0000 -73256.7243 0.0000 -73256.7243 -73256.7243 0.0000 -4528.1064 -4528.1378 329585.6008 -4528.1064 -4528.1378 LINE MINIMIZER BRACKET: DX 0.000284528 0.000485854 DU -3.33244 9.72226 DUDX -23444.2 -14.1038 40029.3 LINE MINIMIZER REDUCING GRADIENT FROM 80014.4 TO 80.0144 PRESSURE: 580 -4597.88 -157.983 -57.5087 -157.983 -4618.7 102.239 -57.5087 102.239 -4318.31 GPRESSURE: 580 -4604.71 -153.767 -56.1391 -147.374 -4624.13 102.335 -54.2943 119.017 -4320.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2395.2965 3616.3194 5779.1403 13.7409 -86142.6985 1055.1102 0.0000 0.0000 0.0000 -73283.0911 0.0000 -73283.0911 -73283.0911 0.0000 -4511.6301 -4516.5785 329585.6008 -4511.6301 -4516.5785 PRESSURE: 581 -4588.98 -156.751 -60.0412 -156.751 -4611.32 97.2648 -60.0412 97.2648 -4302.3 GPRESSURE: 581 -4597.19 -151.843 -57.3901 -147.674 -4613.11 98.7177 -55.1474 113.037 -4305.71 ENERGY: 581 2397.7722 3617.4178 5778.0906 13.6196 -86169.2773 1063.1400 0.0000 0.0000 0.0000 -73299.2371 0.0000 -73299.2371 -73299.2371 0.0000 -4500.8680 -4505.3392 329585.6008 -4500.8680 -4505.3392 PRESSURE: 582 -4588.32 -154.472 -64.7496 -154.472 -4612.9 87.1013 -64.7496 87.1013 -4286.98 GPRESSURE: 582 -4582.42 -147.931 -59.9253 -148.261 -4590.98 91.7062 -56.8181 101.179 -4276.86 ENERGY: 582 2421.7525 3628.4664 5776.2631 13.5668 -86222.8752 1082.3358 0.0000 0.0000 0.0000 -73300.4905 0.0000 -73300.4905 -73300.4905 0.0000 -4496.0652 -4483.4183 329585.6008 -4496.0652 -4483.4183 PRESSURE: 583 -4656.22 -150.436 -72.8516 -150.436 -4680.4 66.7082 -72.8516 66.7082 -4324.69 GPRESSURE: 583 -4554.42 -139.66 -65.3312 -149.135 -4545.22 79.2837 -60.2947 78.6034 -4226.78 ENERGY: 583 2546.4473 3685.8189 5773.7000 14.1712 -86332.5279 1133.7487 0.0000 0.0000 0.0000 -73178.6418 0.0000 -73178.6418 -73178.6418 0.0000 -4553.7696 -4442.1412 329585.6008 -4553.7696 -4442.1412 LINE MINIMIZER BRACKET: DX 0.000787743 0.00157549 DU -1.25344 121.849 DUDX -27808.3 24551.6 130499 PRESSURE: 584 -4585.82 -155.502 -62.5749 -155.502 -4609.44 91.8866 -62.5749 91.8866 -4291.28 GPRESSURE: 584 -4589.35 -149.768 -58.7055 -147.98 -4601.38 94.9394 -56.012 106.71 -4290.03 ENERGY: 584 2407.3277 3621.8103 5777.0761 13.5607 -86197.6021 1072.7967 0.0000 0.0000 0.0000 -73305.0306 0.0000 -73305.0306 -73305.0306 0.0000 -4495.5101 -4493.5871 329585.6008 -4495.5101 -4493.5871 LINE MINIMIZER BRACKET: DX 0.000417845 0.000369899 DU -5.7935 4.54006 DUDX -27808.3 -68.8327 24551.6 LINE MINIMIZER REDUCING GRADIENT FROM 89090.6 TO 89.0906 PRESSURE: 585 -4579.41 -150.828 -70.8467 -150.828 -4615.24 98.2157 -70.8467 98.2157 -4327.05 GPRESSURE: 585 -4572.73 -147.334 -69.5242 -147.463 -4598.38 98.7729 -64.046 106.504 -4286.04 ENERGY: 585 2404.7906 3618.8117 5775.0784 13.3884 -86249.0479 1089.8878 0.0000 0.0000 0.0000 -73347.0911 0.0000 -73347.0911 -73347.0911 0.0000 -4507.2354 -4485.7184 329585.6008 -4507.2354 -4485.7184 PRESSURE: 586 -4598.19 -145.803 -77.1146 -145.803 -4644.6 103.826 -77.1146 103.826 -4389.6 GPRESSURE: 586 -4556.3 -144.447 -78.747 -146.544 -4594.56 102.693 -70.474 106.351 -4286 ENERGY: 586 2433.6333 3625.8614 5773.6555 13.8844 -86301.3013 1111.6347 0.0000 0.0000 0.0000 -73342.6319 0.0000 -73342.6319 -73342.6319 0.0000 -4544.1314 -4478.9546 329585.6008 -4544.1314 -4478.9546 LINE MINIMIZER BRACKET: DX 0.000732567 0.000732567 DU -42.0605 4.45919 DUDX -89090.6 -25806.4 37858.1 PRESSURE: 587 -4584.06 -148.846 -73.6245 -148.846 -4624.36 100.598 -73.6245 100.598 -4349.24 GPRESSURE: 587 -4566.16 -146.233 -73.4414 -147.154 -4597.01 100.374 -66.8387 106.462 -4285.66 ENERGY: 587 2412.6723 3620.4531 5774.4330 13.5077 -86270.1639 1098.1175 0.0000 0.0000 0.0000 -73350.9802 0.0000 -73350.9802 -73350.9802 0.0000 -4519.2235 -4482.9446 329585.6008 -4519.2235 -4482.9446 LINE MINIMIZER BRACKET: DX 0.000296376 0.000436191 DU -3.88916 8.34835 DUDX -25806.4 -107.375 37858.1 PRESSURE: 588 -4585.09 -148.569 -73.9862 -148.569 -4625.97 100.895 -73.9862 100.895 -4352.84 GPRESSURE: 588 -4565.19 -146.086 -73.9765 -147.121 -4596.75 100.563 -67.21 106.411 -4285.62 ENERGY: 588 2414.2663 3620.8336 5774.3460 13.5345 -86273.2545 1099.3936 0.0000 0.0000 0.0000 -73350.8805 0.0000 -73350.8805 -73350.8805 0.0000 -4521.3021 -4482.5179 329585.6008 -4521.3021 -4482.5179 LINE MINIMIZER BRACKET: DX 0.000296376 4.36191e-05 DU -3.88916 0.0997427 DUDX -25806.4 -107.375 3680.8 PRESSURE: 589 -4584.16 -148.824 -73.665 -148.824 -4624.51 100.627 -73.665 100.627 -4349.59 GPRESSURE: 589 -4566.06 -146.224 -73.4994 -147.156 -4596.98 100.391 -66.8807 106.455 -4285.65 ENERGY: 589 2412.8267 3620.4896 5774.4242 13.5103 -86270.4657 1098.2444 0.0000 0.0000 0.0000 -73350.9706 0.0000 -73350.9706 -73350.9706 0.0000 -4519.4190 -4482.8930 329585.6008 -4519.4190 -4482.8930 LINE MINIMIZER BRACKET: DX 0.000296376 4.36191e-06 DU -3.88916 0.00964335 DUDX -25806.4 -107.375 271.407 PRESSURE: 590 -4584.07 -148.843 -73.6283 -148.843 -4624.38 100.602 -73.6283 100.602 -4349.28 GPRESSURE: 590 -4566.15 -146.231 -73.447 -147.153 -4597.01 100.376 -66.8426 106.462 -4285.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2412.6877 3620.4568 5774.4321 13.5079 -86270.1949 1098.1302 0.0000 0.0000 0.0000 -73350.9802 0.0000 -73350.9802 -73350.9802 0.0000 -4519.2440 -4482.9405 329585.6008 -4519.2440 -4482.9405 LINE MINIMIZER BRACKET: DX 0.000296376 4.36191e-07 DU -3.88916 4.93899e-05 DUDX -25806.4 -107.375 -69.4967 PRESSURE: 591 -4584.06 -148.846 -73.6245 -148.846 -4624.36 100.598 -73.6245 100.598 -4349.24 GPRESSURE: 591 -4566.16 -146.233 -73.4414 -147.154 -4597.01 100.374 -66.8387 106.462 -4285.66 ENERGY: 591 2412.6723 3620.4531 5774.4330 13.5077 -86270.1639 1098.1175 0.0000 0.0000 0.0000 -73350.9802 0.0000 -73350.9802 -73350.9802 0.0000 -4519.2235 -4482.9446 329585.6008 -4519.2235 -4482.9446 LINE MINIMIZER REDUCING GRADIENT FROM 76639.5 TO 76.6395 PRESSURE: 592 -4562.46 -148.381 -73.1828 -148.381 -4615.23 99.6003 -73.1828 99.6003 -4325.62 GPRESSURE: 592 -4552.71 -145.901 -73.7611 -146.167 -4597.19 98.0251 -65.9496 102.81 -4267.31 ENERGY: 592 2406.3616 3614.7980 5773.5130 13.3632 -86288.0687 1104.5355 0.0000 0.0000 0.0000 -73375.4974 0.0000 -73375.4974 -73375.4974 0.0000 -4501.1069 -4472.4012 329585.6008 -4501.1069 -4472.4012 PRESSURE: 593 -4546.91 -147.882 -72.898 -147.882 -4612.04 98.6682 -72.898 98.6682 -4308.01 GPRESSURE: 593 -4539.66 -145.551 -74.1978 -145.187 -4597.78 95.9851 -65.1951 99.4651 -4249.95 ENERGY: 593 2406.8195 3611.6129 5772.7340 13.4007 -86306.4259 1111.9224 0.0000 0.0000 0.0000 -73389.9364 0.0000 -73389.9364 -73389.9364 0.0000 -4488.9836 -4462.4674 329585.6008 -4488.9836 -4462.4674 PRESSURE: 594 -4532.2 -146.474 -72.5958 -146.474 -4621.67 96.7179 -72.5958 96.7179 -4290.03 GPRESSURE: 594 -4513.05 -144.523 -75.2232 -142.978 -4598.48 92.5067 -63.8615 93.332 -4217.52 ENERGY: 594 2428.0470 3612.6607 5771.6028 14.0367 -86343.3342 1129.6557 0.0000 0.0000 0.0000 -73387.3314 0.0000 -73387.3314 -73387.3314 0.0000 -4481.2995 -4443.0176 329585.6008 -4481.2995 -4443.0176 LINE MINIMIZER BRACKET: DX 0.00038918 0.000778361 DU -14.4389 2.605 DUDX -50037.1 -23397.9 30071.5 PRESSURE: 595 -4537.74 -147.363 -72.7449 -147.363 -4613.54 97.7912 -72.7449 97.7912 -4297.37 GPRESSURE: 595 -4528.06 -145.183 -74.6405 -144.289 -4598.09 94.3301 -64.6018 96.6523 -4235.45 ENERGY: 595 2412.7710 3610.8537 5772.1690 13.5856 -86322.5142 1119.1893 0.0000 0.0000 0.0000 -73393.9455 0.0000 -73393.9455 -73393.9455 0.0000 -4482.8806 -4453.8681 329585.6008 -4482.8806 -4453.8681 LINE MINIMIZER BRACKET: DX 0.000340479 0.000437882 DU -4.00913 6.61413 DUDX -23397.9 -47.377 30071.5 LINE MINIMIZER REDUCING GRADIENT FROM 74390 TO 74.39 PRESSURE: 596 -4539.6 -151.098 -76.9874 -151.098 -4599.23 96.3733 -76.9874 96.3733 -4278.77 GPRESSURE: 596 -4534.78 -149.266 -78.8469 -146.577 -4585.7 93.7882 -67.4862 94.7989 -4230.88 ENERGY: 596 2406.2825 3606.5465 5771.2069 13.3693 -86339.1729 1123.8378 0.0000 0.0000 0.0000 -73417.9298 0.0000 -73417.9298 -73417.9298 0.0000 -4472.5349 -4450.4520 329585.6008 -4472.5349 -4450.4520 PRESSURE: 597 -4547.05 -154.963 -81.1547 -154.963 -4590.4 94.9779 -81.1547 94.9779 -4265.83 GPRESSURE: 597 -4541.77 -153.427 -82.9618 -148.946 -4573.59 93.3744 -70.2714 93.0723 -4226.93 ENERGY: 597 2405.9887 3604.4408 5770.3359 13.2157 -86356.0895 1129.4032 0.0000 0.0000 0.0000 -73432.7051 0.0000 -73432.7051 -73432.7051 0.0000 -4467.7592 -4447.4287 329585.6008 -4467.7592 -4447.4287 PRESSURE: 598 -4578.24 -162.436 -89.2472 -162.436 -4588.28 91.9729 -89.2472 91.9729 -4256.28 GPRESSURE: 598 -4556.06 -161.339 -90.8925 -153.305 -4549.29 92.6735 -75.5133 89.6408 -4220.21 ENERGY: 598 2423.9222 3606.8470 5768.8745 13.0991 -86390.1927 1143.3382 0.0000 0.0000 0.0000 -73434.1117 0.0000 -73434.1117 -73434.1117 0.0000 -4474.2660 -4441.8555 329585.6008 -4474.2660 -4441.8555 PRESSURE: 599 -4706.53 -177.026 -104.559 -177.026 -4646.76 85.9246 -104.559 85.9246 -4304.1 GPRESSURE: 599 -4586.82 -176.21 -105.76 -161.184 -4500.78 92.4557 -84.8496 83.6066 -4213.17 ENERGY: 599 2533.7720 3638.2353 5767.1103 13.6491 -86460.7214 1182.9258 0.0000 0.0000 0.0000 -73325.0289 0.0000 -73325.0289 -73325.0289 0.0000 -4552.4634 -4433.5905 329585.6008 -4552.4634 -4433.5905 LINE MINIMIZER BRACKET: DX 0.000771749 0.0015435 DU -1.40658 109.083 DUDX -26105.6 22217 119685 PRESSURE: 600 -4561.1 -159.021 -85.5899 -159.021 -4586.53 93.3271 -85.5899 93.3271 -4257.91 GPRESSURE: 600 -4549.37 -157.749 -87.3162 -151.355 -4560.39 92.9107 -73.1867 91.1549 -4223.03 TIMING: 600 CPU: 6.46259, 0.00970652/step Wall: 6.46259, 0.0097065/step, 0.00916725 hours remaining, 3598.214844 MB of memory 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 2412.5700 3604.6373 5769.5028 13.1211 -86374.3142 1136.4292 0.0000 0.0000 0.0000 -73438.0538 0.0000 -73438.0538 -73438.0538 0.0000 -4468.5155 -4444.2616 329585.6008 -4468.5155 -4444.2616 LINE MINIMIZER BRACKET: DX 0.00041513 0.000356619 DU -5.34864 3.94205 DUDX -26105.6 -128.21 22217 PRESSURE: 601 -4562.59 -159.378 -85.9529 -159.378 -4586.56 93.2227 -85.9529 93.2227 -4257.55 GPRESSURE: 601 -4550.02 -158.126 -87.6713 -151.565 -4559.33 92.915 -73.4182 91.0298 -4222.74 ENERGY: 601 2413.4683 3604.7733 5769.4363 13.1165 -86375.9097 1137.0835 0.0000 0.0000 0.0000 -73438.0317 0.0000 -73438.0317 -73438.0317 0.0000 -4468.8985 -4444.0286 329585.6008 -4468.8985 -4444.0286 LINE MINIMIZER BRACKET: DX 0.00041513 3.56619e-05 DU -5.34864 0.0220609 DUDX -26105.6 -128.21 2104.64 PRESSURE: 602 -4561.24 -159.06 -85.624 -159.06 -4586.52 93.3114 -85.624 93.3114 -4257.88 GPRESSURE: 602 -4549.42 -157.79 -87.3491 -151.379 -4560.27 92.9053 -73.2081 91.1371 -4223.01 ENERGY: 602 2412.6574 3604.6500 5769.4961 13.1206 -86374.4688 1136.4942 0.0000 0.0000 0.0000 -73438.0503 0.0000 -73438.0503 -73438.0503 0.0000 -4468.5460 -4444.2323 329585.6008 -4468.5460 -4444.2323 LINE MINIMIZER BRACKET: DX 0.00041513 3.56619e-06 DU -5.34864 0.00347092 DUDX -26105.6 -128.21 95.1011 PRESSURE: 603 -4561.12 -159.027 -85.5912 -159.027 -4586.53 93.3273 -85.5912 93.3273 -4257.91 GPRESSURE: 603 -4549.38 -157.755 -87.3175 -151.36 -4560.38 92.912 -73.1867 91.1548 -4223.03 ENERGY: 603 2412.5787 3604.6385 5769.5022 13.1211 -86374.3317 1136.4357 0.0000 0.0000 0.0000 -73438.0555 0.0000 -73438.0555 -73438.0555 0.0000 -4468.5209 -4444.2612 329585.6008 -4468.5209 -4444.2612 LINE MINIMIZER BRACKET: DX 3.56619e-07 3.20957e-06 DU -0.00178771 0.00525863 DUDX -128.21 -105.836 95.1011 PRESSURE: 604 -4561.13 -159.031 -85.5946 -159.031 -4586.53 93.3242 -85.5946 93.3242 -4257.91 GPRESSURE: 604 -4549.38 -157.759 -87.3206 -151.362 -4560.36 92.9096 -73.189 91.1515 -4223.03 ENERGY: 604 2412.5866 3604.6397 5769.5016 13.1210 -86374.3440 1136.4415 0.0000 0.0000 0.0000 -73438.0536 0.0000 -73438.0536 -73438.0536 0.0000 -4468.5217 -4444.2566 329585.6008 -4468.5217 -4444.2566 LINE MINIMIZER BRACKET: DX 3.56619e-07 3.20957e-07 DU -0.00178771 0.00197024 DUDX -128.21 -105.836 -85.7689 PRESSURE: 605 -4561.12 -159.027 -85.5912 -159.027 -4586.53 93.3273 -85.5912 93.3273 -4257.91 GPRESSURE: 605 -4549.38 -157.755 -87.3174 -151.36 -4560.38 92.912 -73.1867 91.1548 -4223.03 ENERGY: 605 2412.5787 3604.6385 5769.5022 13.1211 -86374.3317 1136.4357 0.0000 0.0000 0.0000 -73438.0555 0.0000 -73438.0555 -73438.0555 0.0000 -4468.5209 -4444.2612 329585.6008 -4468.5209 -4444.2612 LINE MINIMIZER REDUCING GRADIENT FROM 78125.7 TO 78.1257 PRESSURE: 606 -4586.84 -139.9 -89.7066 -139.9 -4642.77 90.094 -89.7066 90.094 -4290.86 GPRESSURE: 606 -4551.51 -138.518 -94.2174 -129.845 -4588.88 93.0299 -77.7823 88.7753 -4246.45 ENERGY: 606 2414.0785 3602.3689 5767.6825 12.4326 -86422.0275 1148.8765 0.0000 0.0000 0.0000 -73476.5883 0.0000 -73476.5883 -73476.5883 0.0000 -4506.8224 -4462.2785 329585.6008 -4506.8224 -4462.2785 PRESSURE: 607 -4636.63 -121.165 -94.3406 -121.165 -4720.64 86.5406 -94.3406 86.5406 -4347.07 GPRESSURE: 607 -4555.2 -119.588 -101.431 -108.616 -4617.33 93.6155 -82.6473 86.7814 -4272.09 ENERGY: 607 2440.6291 3609.1990 5766.3043 12.6061 -86470.6233 1165.3372 0.0000 0.0000 0.0000 -73476.5476 0.0000 -73476.5476 -73476.5476 0.0000 -4568.1123 -4481.5420 329585.6008 -4568.1123 -4481.5420 LINE MINIMIZER BRACKET: DX 0.000740178 0.000740178 DU -38.5327 0.0406723 DUDX -78125.7 -25987.7 26495.9 PRESSURE: 608 -4608.66 -130.559 -91.9239 -130.559 -4679.05 88.319 -91.9239 88.319 -4316.09 GPRESSURE: 608 -4553.15 -129.087 -97.7498 -119.279 -4603.22 93.227 -80.1512 87.6987 -4259.05 ENERGY: 608 2424.1890 3604.6405 5766.9353 12.4110 -86446.2143 1156.5780 0.0000 0.0000 0.0000 -73481.4606 0.0000 -73481.4606 -73481.4606 0.0000 -4534.5999 -4471.8078 329585.6008 -4534.5999 -4471.8078 LINE MINIMIZER BRACKET: DX 0.000369308 0.00037087 DU -4.8723 4.91297 DUDX -25987.7 142.826 26495.9 PRESSURE: 609 -4606.16 -131.484 -91.6989 -131.484 -4675.2 88.4817 -91.6989 88.4817 -4313.35 GPRESSURE: 609 -4552.93 -130.021 -97.398 -120.326 -4601.81 93.1838 -79.9132 87.7833 -4257.82 ENERGY: 609 2422.8971 3604.3114 5767.0048 12.4035 -86443.7910 1155.7623 0.0000 0.0000 0.0000 -73481.4118 0.0000 -73481.4118 -73481.4118 0.0000 -4531.5714 -4470.8492 329585.6008 -4531.5714 -4470.8492 LINE MINIMIZER BRACKET: DX 3.69308e-05 0.00037087 DU -0.0487423 4.91297 DUDX -2474.9 142.826 26495.9 PRESSURE: 610 -4608.4 -130.653 -91.8971 -130.653 -4678.67 88.3362 -91.8971 88.3362 -4315.81 GPRESSURE: 610 -4553.13 -129.181 -97.7105 -119.385 -4603.08 93.2232 -80.1238 87.7082 -4258.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2424.0570 3604.6066 5766.9422 12.4101 -86445.9706 1156.4960 0.0000 0.0000 0.0000 -73481.4588 0.0000 -73481.4588 -73481.4588 0.0000 -4534.2930 -4471.7107 329585.6008 -4534.2930 -4471.7107 LINE MINIMIZER BRACKET: DX 3.69308e-06 0.00037087 DU -0.0017654 4.91297 DUDX -118.966 142.826 26495.9 PRESSURE: 611 -4608.64 -130.568 -91.9186 -130.568 -4679.01 88.3211 -91.9186 88.3211 -4316.06 GPRESSURE: 611 -4553.15 -129.096 -97.7434 -119.289 -4603.21 93.2266 -80.146 87.7002 -4259.04 ENERGY: 611 2424.1738 3604.6366 5766.9361 12.4109 -86446.1912 1156.5686 0.0000 0.0000 0.0000 -73481.4654 0.0000 -73481.4654 -73481.4654 0.0000 -4534.5704 -4471.8023 329585.6008 -4534.5704 -4471.8023 LINE MINIMIZER BRACKET: DX 3.26829e-06 4.24791e-07 DU -0.00655334 0.00478793 DUDX -118.966 112.679 142.826 PRESSURE: 612 -4608.61 -130.574 -91.9157 -130.574 -4678.98 88.3231 -91.9157 88.3231 -4316.03 GPRESSURE: 612 -4553.15 -129.102 -97.7393 -119.296 -4603.2 93.2268 -80.1431 87.7012 -4259.03 ENERGY: 612 2424.1621 3604.6336 5766.9367 12.4108 -86446.1683 1156.5613 0.0000 0.0000 0.0000 -73481.4639 0.0000 -73481.4639 -73481.4639 0.0000 -4534.5416 -4471.7922 329585.6008 -4534.5416 -4471.7922 LINE MINIMIZER BRACKET: DX 3.26829e-07 4.24791e-07 DU -0.00143588 0.00478793 DUDX 89.5415 112.679 142.826 PRESSURE: 613 -4608.64 -130.568 -91.9186 -130.568 -4679.01 88.3211 -91.9186 88.3211 -4316.06 GPRESSURE: 613 -4553.15 -129.096 -97.7434 -119.289 -4603.21 93.2266 -80.146 87.7002 -4259.04 ENERGY: 613 2424.1738 3604.6366 5766.9361 12.4109 -86446.1912 1156.5686 0.0000 0.0000 0.0000 -73481.4654 0.0000 -73481.4654 -73481.4654 0.0000 -4534.5704 -4471.8023 329585.6008 -4534.5704 -4471.8023 LINE MINIMIZER REDUCING GRADIENT FROM 77345.5 TO 77.3455 PRESSURE: 614 -4615.04 -137.036 -88.6639 -137.036 -4685.78 89.4081 -88.6639 89.4081 -4304.32 GPRESSURE: 614 -4554.21 -136.658 -95.2777 -126.908 -4606.7 93.5154 -77.9694 87.7436 -4248.25 ENERGY: 614 2420.1991 3603.3472 5766.2720 12.3960 -86468.2463 1161.8079 0.0000 0.0000 0.0000 -73504.2242 0.0000 -73504.2242 -73504.2242 0.0000 -4535.0453 -4469.7226 329585.6008 -4535.0453 -4469.7226 PRESSURE: 615 -4627.87 -143.468 -85.1176 -143.468 -4698.49 90.3993 -85.1176 90.3993 -4298.73 GPRESSURE: 615 -4556.14 -144.244 -92.5246 -134.558 -4610.54 93.8054 -75.5223 87.7992 -4238.24 ENERGY: 615 2423.6439 3604.6955 5765.7183 12.5344 -86490.6719 1168.0450 0.0000 0.0000 0.0000 -73516.0348 0.0000 -73516.0348 -73516.0348 0.0000 -4541.6954 -4468.3088 329585.6008 -4541.6954 -4468.3088 PRESSURE: 616 -4671.3 -156.49 -77.4116 -156.49 -4740.19 92.3354 -77.4116 92.3354 -4305.59 GPRESSURE: 616 -4561.11 -159.732 -86.4618 -150.204 -4617.63 94.5905 -70.0973 88.1404 -4220.13 ENERGY: 616 2452.8112 3615.3283 5764.9378 13.2790 -86535.7061 1183.5818 0.0000 0.0000 0.0000 -73505.7679 0.0000 -73505.7679 -73505.7679 0.0000 -4572.3609 -4466.2907 329585.6008 -4572.3609 -4466.2907 LINE MINIMIZER BRACKET: DX 0.000366046 0.000732092 DU -11.8106 10.2669 DUDX -46944.4 -16488.5 44680.5 PRESSURE: 617 -4637.17 -146.978 -83.1535 -146.978 -4707.52 90.9303 -83.1535 90.9303 -4298.18 GPRESSURE: 617 -4557.23 -148.398 -90.9947 -138.751 -4612.43 93.9918 -74.1633 87.8614 -4233.08 ENERGY: 617 2428.5941 3606.5240 5765.4650 12.6737 -86502.7469 1171.8365 0.0000 0.0000 0.0000 -73517.6537 0.0000 -73517.6537 -73517.6537 0.0000 -4547.6215 -4467.5791 329585.6008 -4547.6215 -4467.5791 LINE MINIMIZER BRACKET: DX 0.000197805 0.000534286 DU -1.6189 11.8858 DUDX -16488.5 0.0857147 44680.5 LINE MINIMIZER REDUCING GRADIENT FROM 71307.6 TO 71.3076 PRESSURE: 618 -4625.24 -146.136 -85.0605 -146.136 -4687.19 90.9871 -85.0605 90.9871 -4297.08 GPRESSURE: 618 -4559.21 -148.791 -91.1517 -139.643 -4606.89 90.7119 -76.3346 84.4254 -4247.02 ENERGY: 618 2420.1886 3606.3729 5764.7532 12.6374 -86519.7907 1175.7233 0.0000 0.0000 0.0000 -73540.1154 0.0000 -73540.1154 -73540.1154 0.0000 -4536.5020 -4471.0415 329585.6008 -4536.5020 -4471.0415 PRESSURE: 619 -4618.4 -145.149 -86.9152 -145.149 -4672 90.9064 -86.9152 90.9064 -4301.21 GPRESSURE: 619 -4560.96 -149.068 -91.36 -140.448 -4601.15 87.405 -78.5888 80.9785 -4261.25 ENERGY: 619 2417.2308 3608.5070 5764.1447 12.6740 -86536.8472 1180.5289 0.0000 0.0000 0.0000 -73553.7617 0.0000 -73553.7617 -73553.7617 0.0000 -4530.5368 -4474.4525 329585.6008 -4530.5368 -4474.4525 PRESSURE: 620 -4621.22 -143.679 -90.0755 -143.679 -4657.65 90.7942 -90.0755 90.7942 -4325.13 GPRESSURE: 620 -4564.99 -150.263 -91.5731 -142.721 -4589.65 81.1796 -82.9636 74.4901 -4290.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2427.6864 3619.6447 5763.2223 12.9708 -86571.5508 1192.9488 0.0000 0.0000 0.0000 -73555.0778 0.0000 -73555.0778 -73555.0778 0.0000 -4534.6663 -4481.7208 329585.6008 -4534.6663 -4481.7208 PRESSURE: 621 -4691.2 -140.845 -94.4427 -140.845 -4692.47 89.8484 -94.4427 89.8484 -4435.34 GPRESSURE: 621 -4573.58 -153.362 -91.4172 -148.06 -4565.66 69.3401 -91.5797 62.1953 -4352.03 ENERGY: 621 2514.6563 3669.4627 5762.4608 14.4930 -86642.9689 1229.4969 0.0000 0.0000 0.0000 -73452.3992 0.0000 -73452.3992 -73452.3992 0.0000 -4606.3386 -4497.0907 329585.6008 -4606.3386 -4497.0907 LINE MINIMIZER BRACKET: DX 0.000749939 0.00149988 DU -1.31602 102.679 DUDX -25091 21355.2 115660 PRESSURE: 622 -4617.24 -144.327 -88.6805 -144.327 -4661.53 90.8477 -88.6805 90.8477 -4311.43 GPRESSURE: 622 -4563.09 -149.658 -91.4826 -141.617 -4594.87 84.0036 -80.9378 77.4333 -4276.81 ENERGY: 622 2420.1386 3613.3593 5763.6009 12.7962 -86555.3896 1186.7401 0.0000 0.0000 0.0000 -73558.7544 0.0000 -73558.7544 -73558.7544 0.0000 -4530.0673 -4478.2570 329585.6008 -4530.0673 -4478.2570 LINE MINIMIZER BRACKET: DX 0.000403442 0.000346496 DU -4.99269 3.67666 DUDX -25091 -143.79 21355.2 PRESSURE: 623 -4617.4 -144.274 -88.8129 -144.274 -4660.96 90.8354 -88.8129 90.8354 -4312.62 GPRESSURE: 623 -4563.25 -149.731 -91.4811 -141.738 -4594.36 83.7103 -81.128 77.1276 -4278.19 ENERGY: 623 2420.6832 3613.8997 5763.5594 12.8108 -86556.9999 1187.3243 0.0000 0.0000 0.0000 -73558.7225 0.0000 -73558.7225 -73558.7225 0.0000 -4530.3242 -4478.6004 329585.6008 -4530.3242 -4478.6004 LINE MINIMIZER BRACKET: DX 0.000403442 3.46496e-05 DU -4.99269 0.031944 DUDX -25091 -143.79 2002.7 PRESSURE: 624 -4617.25 -144.328 -88.6923 -144.328 -4661.5 90.8472 -88.6923 90.8472 -4311.53 GPRESSURE: 624 -4563.11 -149.672 -91.481 -141.636 -4594.84 83.9757 -80.9555 77.4028 -4276.94 ENERGY: 624 2420.1910 3613.4124 5763.5967 12.7977 -86555.5542 1186.7981 0.0000 0.0000 0.0000 -73558.7583 0.0000 -73558.7583 -73558.7583 0.0000 -4530.0952 -4478.2957 329585.6008 -4530.0952 -4478.2957 LINE MINIMIZER BRACKET: DX 3.46496e-06 3.11847e-05 DU -0.00383668 0.0357807 DUDX -143.79 71.0408 2002.7 LINE MINIMIZER REDUCING GRADIENT FROM 65577.6 TO 65.5776 PRESSURE: 625 -4569.19 -141.099 -85.0531 -141.099 -4631.34 93.9021 -85.0531 93.9021 -4283.03 GPRESSURE: 625 -4548.73 -141.253 -86.0184 -131.108 -4596.66 87.4922 -77.4876 80.1825 -4277.01 ENERGY: 625 2411.7107 3613.5591 5761.9429 12.6939 -86588.4633 1193.8604 0.0000 0.0000 0.0000 -73594.6963 0.0000 -73594.6963 -73594.6963 0.0000 -4494.5216 -4474.1350 329585.6008 -4494.5216 -4474.1350 PRESSURE: 626 -4540.36 -136.989 -81.8151 -136.989 -4620.13 96.8069 -81.8151 96.8069 -4273.23 GPRESSURE: 626 -4534.32 -131.894 -80.9733 -119.616 -4598.01 91.3873 -74.5217 83.2793 -4277.71 ENERGY: 626 2420.4037 3621.5726 5760.6851 13.0597 -86621.8081 1204.3570 0.0000 0.0000 0.0000 -73601.7299 0.0000 -73601.7299 -73601.7299 0.0000 -4477.9084 -4470.0137 329585.6008 -4477.9084 -4470.0137 PRESSURE: 627 -4540.47 -126.662 -76.9955 -126.662 -4655.65 102.789 -76.9955 102.789 -4310.84 GPRESSURE: 627 -4505.26 -110.919 -72.6836 -94.3319 -4600.37 100.852 -70.6199 90.9726 -4282.11 ENERGY: 627 2489.4987 3661.3284 5759.3563 15.2245 -86690.8628 1236.1294 0.0000 0.0000 0.0000 -73529.3255 0.0000 -73529.3255 -73529.3255 0.0000 -4502.3190 -4462.5788 329585.6008 -4502.3190 -4462.5788 LINE MINIMIZER BRACKET: DX 0.000765833 0.00153167 DU -7.03361 72.4044 DUDX -28200.4 9316.98 85360 PRESSURE: 628 -4545.72 -138.131 -82.5484 -138.131 -4621.05 96.044 -82.5484 96.044 -4273.91 GPRESSURE: 628 -4537.87 -134.361 -82.1549 -122.627 -4597.59 90.325 -75.1753 82.4274 -4277.45 ENERGY: 628 2416.5971 3618.8121 5760.9645 12.9230 -86613.2996 1201.3850 0.0000 0.0000 0.0000 -73602.6179 0.0000 -73602.6179 -73602.6179 0.0000 -4480.2277 -4470.9693 329585.6008 -4480.2277 -4470.9693 LINE MINIMIZER BRACKET: DX 0.000573001 0.000192832 DU -7.92158 0.887976 DUDX -28200.4 -150.638 9316.98 PRESSURE: 629 -4545.11 -138.023 -82.4633 -138.023 -4620.91 96.1243 -82.4633 96.1243 -4273.76 GPRESSURE: 629 -4537.49 -134.121 -82.0219 -122.332 -4597.64 90.4349 -75.0973 82.5171 -4277.45 ENERGY: 629 2416.9288 3619.0656 5760.9354 12.9353 -86614.1355 1201.6721 0.0000 0.0000 0.0000 -73602.5983 0.0000 -73602.5983 -73602.5983 0.0000 -4479.9259 -4470.8580 329585.6008 -4479.9259 -4470.8580 LINE MINIMIZER BRACKET: DX 0.000573001 1.92832e-05 DU -7.92158 0.0196561 DUDX -28200.4 -150.638 795.178 PRESSURE: 630 -4545.66 -138.126 -82.5371 -138.126 -4621.03 96.0551 -82.5371 96.0551 -4273.89 GPRESSURE: 630 -4537.83 -134.343 -82.1379 -122.604 -4597.59 90.339 -75.1644 82.4393 -4277.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2416.6298 3618.8372 5760.9615 12.9243 -86613.3789 1201.4136 0.0000 0.0000 0.0000 -73602.6125 0.0000 -73602.6125 -73602.6125 0.0000 -4480.1920 -4470.9530 329585.6008 -4480.1920 -4470.9530 LINE MINIMIZER BRACKET: DX 0.000573001 1.92832e-06 DU -7.92158 0.00538986 DUDX -28200.4 -150.638 -56.0645 PRESSURE: 631 -4545.72 -138.131 -82.5484 -138.131 -4621.05 96.044 -82.5484 96.044 -4273.91 GPRESSURE: 631 -4537.87 -134.361 -82.1549 -122.627 -4597.59 90.325 -75.1753 82.4274 -4277.45 ENERGY: 631 2416.5971 3618.8121 5760.9645 12.9230 -86613.2996 1201.3850 0.0000 0.0000 0.0000 -73602.6179 0.0000 -73602.6179 -73602.6179 0.0000 -4480.2277 -4470.9693 329585.6008 -4480.2277 -4470.9693 LINE MINIMIZER REDUCING GRADIENT FROM 68322.4 TO 68.3224 PRESSURE: 632 -4557.57 -152.242 -76.7276 -152.242 -4597.83 79.9321 -76.7276 79.9321 -4274.15 GPRESSURE: 632 -4554.61 -145.461 -74.7223 -132.069 -4586.81 80.701 -66.4106 74.6509 -4275.11 ENERGY: 632 2414.7255 3622.6023 5759.2226 13.5159 -86650.2861 1206.8830 0.0000 0.0000 0.0000 -73633.3368 0.0000 -73633.3368 -73633.3368 0.0000 -4476.5188 -4472.1748 329585.6008 -4476.5188 -4472.1748 PRESSURE: 633 -4590.99 -166.147 -71.1278 -166.147 -4595.93 63.1226 -71.1278 63.1226 -4296.27 GPRESSURE: 633 -4572.61 -156.378 -67.2381 -141.306 -4577.17 71.0633 -57.6364 66.9955 -4275.08 ENERGY: 633 2439.4280 3635.1178 5757.9172 14.7466 -86688.1632 1215.7862 0.0000 0.0000 0.0000 -73625.1674 0.0000 -73625.1674 -73625.1674 0.0000 -4494.3986 -4474.9524 329585.6008 -4494.3986 -4474.9524 LINE MINIMIZER BRACKET: DX 0.000737155 0.000737155 DU -30.7189 8.16941 DUDX -68322.4 -15461.5 37751.7 PRESSURE: 634 -4565.05 -156.209 -75.0502 -156.209 -4595.07 75.1373 -75.0502 75.1373 -4278.29 GPRESSURE: 634 -4559.69 -148.554 -72.5286 -134.681 -4583.88 77.9207 -63.8378 72.4438 -4274.82 ENERGY: 634 2419.1718 3625.3450 5758.7970 13.8084 -86661.1995 1209.1201 0.0000 0.0000 0.0000 -73634.9573 0.0000 -73634.9573 -73634.9573 0.0000 -4479.4711 -4472.7959 329585.6008 -4479.4711 -4472.7959 LINE MINIMIZER BRACKET: DX 0.000214693 0.000522463 DU -1.62049 9.7899 DUDX -15461.5 -5.8061 37751.7 LINE MINIMIZER REDUCING GRADIENT FROM 55500.4 TO 55.5004 PRESSURE: 635 -4542.72 -149.756 -76.5448 -149.756 -4580.69 69.1564 -76.5448 69.1564 -4284.56 GPRESSURE: 635 -4541.88 -145.154 -73.3571 -131.654 -4577.97 71.5499 -65.9547 66.2599 -4280.83 ENERGY: 635 2415.9515 3624.0966 5757.7319 14.1187 -86675.2812 1209.9351 0.0000 0.0000 0.0000 -73653.4474 0.0000 -73653.4474 -73653.4474 0.0000 -4469.3247 -4466.8942 329585.6008 -4469.3247 -4466.8942 PRESSURE: 636 -4524.91 -143.459 -77.7272 -143.459 -4570.75 63.117 -77.7272 63.117 -4295.04 GPRESSURE: 636 -4524.43 -141.86 -73.949 -128.733 -4572.23 65.1831 -67.8238 60.1217 -4287.18 ENERGY: 636 2417.7898 3624.7198 5756.7383 14.4929 -86689.5359 1211.4449 0.0000 0.0000 0.0000 -73664.3502 0.0000 -73664.3502 -73664.3502 0.0000 -4463.5668 -4461.2774 329585.6008 -4463.5668 -4461.2774 PRESSURE: 637 -4502.35 -131.416 -79.7213 -131.416 -4563.79 50.7211 -79.7213 50.7211 -4328.57 GPRESSURE: 637 -4490.14 -135.704 -74.9758 -123.299 -4560.85 52.3463 -71.3731 47.8328 -4300.83 ENERGY: 637 2436.6660 3631.5671 5754.9704 15.4312 -86718.3350 1216.5893 0.0000 0.0000 0.0000 -73663.1110 0.0000 -73663.1110 -73663.1110 0.0000 -4464.9054 -4450.6045 329585.6008 -4464.9054 -4450.6045 LINE MINIMIZER BRACKET: DX 0.000401081 0.000802162 DU -10.9028 1.2392 DUDX -36530.6 -17537.4 20562.1 PRESSURE: 638 -4512.3 -137.826 -78.7906 -137.826 -4565.45 57.5107 -78.7906 57.5107 -4308.35 GPRESSURE: 638 -4508.5 -138.951 -74.5355 -126.158 -4567.01 59.3417 -69.5701 54.5179 -4293.29 ENERGY: 638 2423.9443 3626.9400 5755.8893 14.8927 -86702.7016 1213.4536 0.0000 0.0000 0.0000 -73667.5818 0.0000 -73667.5818 -73667.5818 0.0000 -4462.0335 -4456.2668 329585.6008 -4462.0335 -4456.2668 LINE MINIMIZER BRACKET: DX 0.000368611 0.000433551 DU -3.23156 4.47075 DUDX -17537.4 -53.1448 20562.1 LINE MINIMIZER REDUCING GRADIENT FROM 66733.8 TO 66.7338 PRESSURE: 639 -4514.53 -140.324 -76.3823 -140.324 -4569.26 60.3302 -76.3823 60.3302 -4302.61 GPRESSURE: 639 -4516.23 -142.342 -71.4949 -129.644 -4577.12 59.1502 -69.1297 54.1243 -4294.05 ENERGY: 639 2419.0051 3624.5900 5754.8172 15.2335 -86715.2549 1214.3950 0.0000 0.0000 0.0000 -73687.2142 0.0000 -73687.2142 -73687.2142 0.0000 -4462.1321 -4462.4679 329585.6008 -4462.1321 -4462.4679 PRESSURE: 640 -4522.06 -142.753 -73.9291 -142.753 -4578.17 63.1045 -73.9291 63.1045 -4301.87 GPRESSURE: 640 -4524.36 -145.738 -68.516 -133.12 -4587.36 58.9871 -68.738 53.7592 -4295.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2419.8073 3624.0801 5753.8379 15.6578 -86728.0342 1216.1880 0.0000 0.0000 0.0000 -73698.4631 0.0000 -73698.4631 -73698.4631 0.0000 -4467.3646 -4468.9466 329585.6008 -4467.3646 -4468.9466 PRESSURE: 641 -4552.76 -147.066 -68.5084 -147.066 -4610.86 68.8781 -68.5084 68.8781 -4314.88 GPRESSURE: 641 -4541.49 -152.177 -62.3616 -139.743 -4607.86 59.0985 -67.7276 53.4436 -4297.62 ENERGY: 641 2438.6507 3628.5896 5752.1591 16.7573 -86753.9998 1222.4083 0.0000 0.0000 0.0000 -73695.4347 0.0000 -73695.4347 -73695.4347 0.0000 -4492.8306 -4482.3247 329585.6008 -4492.8306 -4482.3247 LINE MINIMIZER BRACKET: DX 0.000357748 0.000715496 DU -11.249 3.0284 DUDX -43233 -19683.2 27656.3 PRESSURE: 642 -4532.12 -144.561 -71.8278 -144.561 -4589.19 65.4396 -71.8278 65.4396 -4304.7 GPRESSURE: 642 -4531.22 -148.389 -66.0605 -135.841 -4595.77 58.9632 -68.4112 53.5555 -4295.91 ENERGY: 642 2424.7763 3625.0425 5753.1017 16.0697 -86738.5756 1218.3160 0.0000 0.0000 0.0000 -73701.2695 0.0000 -73701.2695 -73701.2695 0.0000 -4475.3369 -4474.2983 329585.6008 -4475.3369 -4474.2983 LINE MINIMIZER BRACKET: DX 0.000294434 0.000421062 DU -2.80635 5.83475 DUDX -19683.2 -247.759 27656.3 PRESSURE: 643 -4533.78 -144.816 -71.4989 -144.816 -4591 65.7847 -71.4989 65.7847 -4305.37 GPRESSURE: 643 -4532.15 -148.767 -65.6866 -136.232 -4596.92 58.9752 -68.3396 53.5436 -4296.03 ENERGY: 643 2425.8050 3625.2821 5753.0016 16.1332 -86740.0594 1218.6692 0.0000 0.0000 0.0000 -73701.1682 0.0000 -73701.1682 -73701.1682 0.0000 -4476.7170 -4475.0345 329585.6008 -4476.7170 -4475.0345 LINE MINIMIZER BRACKET: DX 0.000294434 4.21062e-05 DU -2.80635 0.101303 DUDX -19683.2 -247.759 2536.5 PRESSURE: 644 -4532.28 -144.584 -71.7933 -144.584 -4589.37 65.4756 -71.7933 65.4756 -4304.77 GPRESSURE: 644 -4531.31 -148.424 -66.0212 -135.878 -4595.88 58.9663 -68.4025 53.5557 -4295.94 ENERGY: 644 2424.8756 3625.0653 5753.0917 16.0760 -86738.7263 1218.3508 0.0000 0.0000 0.0000 -73701.2670 0.0000 -73701.2670 -73701.2670 0.0000 -4475.4747 -4474.3748 329585.6008 -4475.4747 -4474.3748 LINE MINIMIZER BRACKET: DX 0.000294434 4.21062e-06 DU -2.80635 0.00243514 DUDX -19683.2 -247.759 30.6592 LINE MINIMIZER REDUCING GRADIENT FROM 65683.1 TO 65.6831 PRESSURE: 645 -4534.9 -143.49 -72.4158 -143.49 -4598.02 59.4552 -72.4158 59.4552 -4308.91 GPRESSURE: 645 -4533.89 -145.7 -65.9499 -132.892 -4602.97 51.1068 -69.9881 46.7558 -4301.34 ENERGY: 645 2420.8642 3621.5258 5752.1741 15.8348 -86751.4381 1220.1924 0.0000 0.0000 0.0000 -73720.8467 0.0000 -73720.8467 -73720.8467 0.0000 -4480.6092 -4479.3982 329585.6008 -4480.6092 -4479.3982 PRESSURE: 646 -4542.74 -142.586 -72.979 -142.586 -4611.56 53.0784 -72.979 53.0784 -4318.25 GPRESSURE: 646 -4536.65 -143.173 -65.9453 -130.131 -4609.9 43.0158 -71.633 39.7117 -4307.08 ENERGY: 646 2421.8722 3619.7978 5751.3491 15.6729 -86764.4056 1222.8919 0.0000 0.0000 0.0000 -73732.8218 0.0000 -73732.8218 -73732.8218 0.0000 -4490.8487 -4484.5450 329585.6008 -4490.8487 -4484.5450 PRESSURE: 647 -4573.47 -140.988 -73.9243 -140.988 -4653.41 39.9946 -73.9243 39.9946 -4351.76 GPRESSURE: 647 -4542.06 -138.399 -66.1343 -124.945 -4623.32 26.8583 -75.0999 25.6084 -4318.88 ENERGY: 647 2438.9615 3621.7828 5749.9779 15.5823 -86790.7931 1230.9294 0.0000 0.0000 0.0000 -73733.5592 0.0000 -73733.5592 -73733.5592 0.0000 -4526.2133 -4494.7549 329585.6008 -4526.2133 -4494.7549 PRESSURE: 648 -4696.01 -138.451 -73.8494 -138.451 -4796.31 11.4259 -73.8494 11.4259 -4478.99 GPRESSURE: 648 -4553.28 -129.9 -65.9665 -115.904 -4648.47 -6.54918 -81.3353 -3.88675 -4344.28 ENERGY: 648 2533.8757 3647.5723 5748.3532 16.3079 -86846.3544 1258.1315 0.0000 0.0000 0.0000 -73642.1140 0.0000 -73642.1140 -73642.1140 0.0000 -4657.1050 -4515.3431 329585.6008 -4657.1050 -4515.3431 LINE MINIMIZER BRACKET: DX 0.000714065 0.00142813 DU -0.737403 91.4452 DUDX -22791.2 20343.9 108089 PRESSURE: 649 -4556.23 -141.649 -73.6364 -141.649 -4630.98 46.2736 -73.6364 46.2736 -4333.32 GPRESSURE: 649 -4539.39 -140.558 -66.1522 -127.294 -4616.94 34.537 -73.5551 32.3275 -4313.2 ENERGY: 649 2428.3205 3619.9329 5750.5839 15.5869 -86778.0994 1226.6600 0.0000 0.0000 0.0000 -73737.0152 0.0000 -73737.0152 -73737.0152 0.0000 -4506.8434 -4489.8433 329585.6008 -4506.8434 -4489.8433 LINE MINIMIZER BRACKET: DX 0.00037428 0.000339784 DU -4.1934 3.45599 DUDX -22791.2 -223.501 20343.9 PRESSURE: 650 -4557.74 -141.583 -73.6792 -141.583 -4633 45.6726 -73.6792 45.6726 -4334.94 GPRESSURE: 650 -4539.64 -140.342 -66.1583 -127.057 -4617.56 33.7909 -73.7189 31.6761 -4313.73 TIMING: 650 CPU: 6.95208, 0.0097897/step Wall: 6.95208, 0.00978972/step, 0.00910988 hours remaining, 3598.214844 MB of memory 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 2429.1794 3620.0439 5750.5195 15.5834 -86779.3430 1227.0503 0.0000 0.0000 0.0000 -73736.9666 0.0000 -73736.9666 -73736.9666 0.0000 -4508.5559 -4490.3128 329585.6008 -4508.5559 -4490.3128 LINE MINIMIZER BRACKET: DX 0.00037428 3.39784e-05 DU -4.1934 0.0486138 DUDX -22791.2 -223.501 1829.65 PRESSURE: 651 -4556.38 -141.635 -73.6431 -141.635 -4631.17 46.2146 -73.6431 46.2146 -4333.48 GPRESSURE: 651 -4539.42 -140.528 -66.1549 -127.262 -4617 34.4637 -73.5739 32.2634 -4313.25 ENERGY: 651 2428.4043 3619.9433 5750.5774 15.5866 -86778.2229 1226.6986 0.0000 0.0000 0.0000 -73737.0127 0.0000 -73737.0127 -73737.0127 0.0000 -4507.0117 -4489.8892 329585.6008 -4507.0117 -4489.8892 LINE MINIMIZER BRACKET: DX 0.00037428 3.39784e-06 DU -4.1934 0.00251982 DUDX -22791.2 -223.501 -18.1192 PRESSURE: 652 -4556.23 -141.649 -73.6364 -141.649 -4630.98 46.2736 -73.6364 46.2736 -4333.32 GPRESSURE: 652 -4539.39 -140.558 -66.1522 -127.294 -4616.94 34.537 -73.5552 32.3275 -4313.2 ENERGY: 652 2428.3205 3619.9329 5750.5839 15.5869 -86778.0994 1226.6600 0.0000 0.0000 0.0000 -73737.0152 0.0000 -73737.0152 -73737.0152 0.0000 -4506.8434 -4489.8433 329585.6008 -4506.8434 -4489.8433 LINE MINIMIZER REDUCING GRADIENT FROM 58276.7 TO 58.2767 PRESSURE: 653 -4573.94 -132.813 -71.724 -132.813 -4647.42 42.8925 -71.724 42.8925 -4351.76 GPRESSURE: 653 -4537.63 -139.135 -64.0626 -124.997 -4615.22 31.8173 -71.4219 31.8747 -4318.56 ENERGY: 653 2424.6043 3616.4548 5749.1267 14.3599 -86801.9680 1230.3310 0.0000 0.0000 0.0000 -73767.0913 0.0000 -73767.0913 -73767.0913 0.0000 -4524.3754 -4490.4679 329585.6008 -4524.3754 -4490.4679 PRESSURE: 654 -4609.04 -123.477 -69.3928 -123.477 -4682 39.0428 -69.3928 39.0428 -4388.38 GPRESSURE: 654 -4535.2 -137.608 -61.685 -122.66 -4613.61 28.8403 -68.9591 31.1594 -4325.02 ENERGY: 654 2437.0862 3620.3722 5747.9339 13.4759 -86826.7606 1237.2799 0.0000 0.0000 0.0000 -73770.6125 0.0000 -73770.6125 -73770.6125 0.0000 -4559.8073 -4491.2759 329585.6008 -4559.8073 -4491.2759 PRESSURE: 655 -4730.88 -104.236 -63.7594 -104.236 -4804.13 29.9293 -63.7594 29.9293 -4514.36 GPRESSURE: 655 -4527.78 -135.346 -56.2249 -118.893 -4609.18 22.0644 -63.1086 28.8431 -4339.26 ENERGY: 655 2511.2137 3650.3615 5746.3548 12.7504 -86878.5320 1261.6484 0.0000 0.0000 0.0000 -73696.2031 0.0000 -73696.2031 -73696.2031 0.0000 -4683.1236 -4492.0752 329585.6008 -4683.1236 -4492.0752 LINE MINIMIZER BRACKET: DX 0.000746426 0.00149285 DU -3.52118 74.4094 DUDX -22608.1 13340.7 86681.1 PRESSURE: 656 -4594.02 -126.909 -70.2899 -126.909 -4667.15 40.5224 -70.2899 40.5224 -4372.81 GPRESSURE: 656 -4536.14 -138.103 -62.5888 -123.449 -4614.23 29.9712 -69.8997 31.457 -4322.58 ENERGY: 656 2430.5830 3618.0644 5748.3435 13.7623 -86817.5085 1234.3225 0.0000 0.0000 0.0000 -73772.4329 0.0000 -73772.4329 -73772.4329 0.0000 -4544.6587 -4490.9806 329585.6008 -4544.6587 -4490.9806 LINE MINIMIZER BRACKET: DX 0.000470709 0.000275717 DU -5.34163 1.82044 DUDX -22608.1 20.3118 13340.7 LINE MINIMIZER REDUCING GRADIENT FROM 55197 TO 55.197 PRESSURE: 657 -4614.76 -127.119 -72.5337 -127.119 -4677.14 42.4187 -72.5337 42.4187 -4344.77 GPRESSURE: 657 -4553.7 -140.915 -62.2838 -128.338 -4619.43 30.904 -67.2463 30.4793 -4306.17 ENERGY: 657 2429.8360 3613.7297 5747.0964 12.7812 -86840.7351 1238.2668 0.0000 0.0000 0.0000 -73799.0251 0.0000 -73799.0251 -73799.0251 0.0000 -4545.5578 -4493.1009 329585.6008 -4545.5578 -4493.1009 PRESSURE: 658 -4652.38 -127.688 -74.5572 -127.688 -4702.94 43.6419 -74.5572 43.6419 -4335.41 GPRESSURE: 658 -4571.29 -144.045 -61.825 -133.648 -4623.76 31.5851 -64.4106 29.2213 -4292.03 ENERGY: 658 2449.4219 3615.5653 5746.1421 12.2363 -86864.6794 1245.3742 0.0000 0.0000 0.0000 -73795.9397 0.0000 -73795.9397 -73795.9397 0.0000 -4563.5774 -4495.6940 329585.6008 -4563.5774 -4495.6940 LINE MINIMIZER BRACKET: DX 0.000749711 0.000749711 DU -26.5921 3.08536 DUDX -55197 -15735.3 23861.8 PRESSURE: 659 -4627.72 -127.235 -73.3678 -127.235 -4685.38 43.0254 -73.3678 43.0254 -4338.83 GPRESSURE: 659 -4560.73 -142.047 -62.1266 -130.323 -4621.16 31.2495 -66.1585 30.0572 -4300.3 ENERGY: 659 2435.1677 3613.7199 5746.6834 12.5129 -86850.1247 1240.6965 0.0000 0.0000 0.0000 -73801.3444 0.0000 -73801.3444 -73801.3444 0.0000 -4550.6429 -4494.0645 329585.6008 -4550.6429 -4494.0645 LINE MINIMIZER BRACKET: DX 0.000297141 0.00045257 DU -2.3193 5.40467 DUDX -15735.3 -65.4279 23861.8 PRESSURE: 660 -4629.93 -127.285 -73.4599 -127.285 -4686.88 43.1091 -73.4599 43.1091 -4338.24 GPRESSURE: 660 -4561.81 -142.255 -62.0697 -130.658 -4621.44 31.2972 -65.9552 29.9875 -4299.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2436.2599 3613.8034 5746.6245 12.4780 -86851.5914 1241.1108 0.0000 0.0000 0.0000 -73801.3149 0.0000 -73801.3149 -73801.3149 0.0000 -4551.6841 -4494.2476 329585.6008 -4551.6841 -4494.2476 LINE MINIMIZER BRACKET: DX 0.000297141 4.5257e-05 DU -2.3193 0.0294562 DUDX -15735.3 -65.4279 2323.29 PRESSURE: 661 -4627.94 -127.239 -73.3702 -127.239 -4685.54 43.0331 -73.3702 43.0331 -4338.78 GPRESSURE: 661 -4560.84 -142.067 -62.1143 -130.355 -4621.2 31.2546 -66.1322 30.0491 -4300.23 ENERGY: 661 2435.2735 3613.7272 5746.6775 12.5093 -86850.2765 1240.7374 0.0000 0.0000 0.0000 -73801.3515 0.0000 -73801.3515 -73801.3515 0.0000 -4550.7502 -4494.0888 329585.6008 -4550.7502 -4494.0888 LINE MINIMIZER BRACKET: DX 4.5257e-06 4.07313e-05 DU -0.00716124 0.0366174 DUDX -65.4279 173.322 2323.29 PRESSURE: 662 -4627.91 -127.241 -73.3713 -127.241 -4685.51 43.0325 -73.3713 43.0325 -4338.78 GPRESSURE: 662 -4560.83 -142.067 -62.117 -130.355 -4621.18 31.254 -66.1362 30.0502 -4300.23 ENERGY: 662 2435.2629 3613.7265 5746.6781 12.5097 -86850.2563 1240.7333 0.0000 0.0000 0.0000 -73801.3459 0.0000 -73801.3459 -73801.3459 0.0000 -4550.7336 -4494.0805 329585.6008 -4550.7336 -4494.0805 LINE MINIMIZER BRACKET: DX 4.5257e-07 4.07313e-05 DU -0.00564685 0.0366174 DUDX 149.394 173.322 2323.29 PRESSURE: 663 -4627.94 -127.239 -73.3702 -127.239 -4685.54 43.0331 -73.3702 43.0331 -4338.78 GPRESSURE: 663 -4560.84 -142.067 -62.1143 -130.355 -4621.2 31.2546 -66.1322 30.0491 -4300.23 ENERGY: 663 2435.2735 3613.7272 5746.6775 12.5093 -86850.2765 1240.7374 0.0000 0.0000 0.0000 -73801.3515 0.0000 -73801.3515 -73801.3515 0.0000 -4550.7502 -4494.0888 329585.6008 -4550.7502 -4494.0888 LINE MINIMIZER REDUCING GRADIENT FROM 63046.8 TO 63.0468 PRESSURE: 664 -4602.76 -127.742 -76.7889 -127.742 -4670.52 39.9797 -76.7889 39.9797 -4335.58 GPRESSURE: 664 -4544.64 -140.641 -66.197 -130.619 -4612.27 28.6046 -69.3385 25.4476 -4301.97 ENERGY: 664 2430.9882 3610.1417 5745.9686 12.3991 -86861.7992 1242.5755 0.0000 0.0000 0.0000 -73819.7262 0.0000 -73819.7262 -73819.7262 0.0000 -4536.2889 -4486.2895 329585.6008 -4536.2889 -4486.2895 PRESSURE: 665 -4582.56 -128.129 -80.0892 -128.129 -4660.05 37.0468 -80.0892 37.0468 -4337.39 GPRESSURE: 665 -4528.66 -139.103 -70.1744 -130.8 -4603.12 26.1686 -72.4426 21.0335 -4304.05 ENERGY: 665 2430.9978 3608.1997 5745.3367 12.3519 -86873.5658 1245.1974 0.0000 0.0000 0.0000 -73831.4823 0.0000 -73831.4823 -73831.4823 0.0000 -4526.6668 -4478.6110 329585.6008 -4526.6668 -4478.6110 PRESSURE: 666 -4556.54 -129.048 -86.8027 -129.048 -4653.22 31.0786 -86.8027 31.0786 -4355.7 GPRESSURE: 666 -4496.83 -136.177 -78.2675 -131.403 -4584.68 21.4664 -78.7942 12.3295 -4308.94 ENERGY: 666 2443.9116 3609.2588 5744.3094 12.4446 -86897.7695 1252.8393 0.0000 0.0000 0.0000 -73835.0057 0.0000 -73835.0057 -73835.0057 0.0000 -4521.8227 -4463.4830 329585.6008 -4521.8227 -4463.4830 PRESSURE: 667 -4562.48 -130.479 -99.8371 -130.479 -4694.79 19.337 -99.8371 19.337 -4450.06 GPRESSURE: 667 -4434.13 -129.956 -94.1649 -132.643 -4545.86 13.2272 -91.1392 -4.12146 -4320.37 ENERGY: 667 2521.6801 3631.2429 5743.2412 13.3715 -86948.6097 1278.1065 0.0000 0.0000 0.0000 -73760.9674 0.0000 -73760.9674 -73760.9674 0.0000 -4569.1075 -4433.4505 329585.6008 -4569.1075 -4433.4505 LINE MINIMIZER BRACKET: DX 0.000689449 0.0013789 DU -3.52344 74.0384 DUDX -24447.2 14374.8 93325.8 PRESSURE: 668 -4563.97 -128.738 -84.3547 -128.738 -4653.66 33.2203 -84.3547 33.2203 -4346.57 GPRESSURE: 668 -4508.61 -137.288 -75.3087 -131.194 -4591.61 23.1067 -76.4711 15.449 -4306.93 ENERGY: 668 2437.1446 3608.0998 5744.6512 12.3815 -86888.7558 1249.6439 0.0000 0.0000 0.0000 -73836.8348 0.0000 -73836.8348 -73836.8348 0.0000 -4521.4000 -4469.0520 329585.6008 -4521.4000 -4469.0520 LINE MINIMIZER BRACKET: DX 0.000435137 0.000254312 DU -5.35248 1.82904 DUDX -24447.2 19.1765 14374.8 LINE MINIMIZER REDUCING GRADIENT FROM 63091.5 TO 63.0915 PRESSURE: 669 -4564.29 -136.405 -78.0616 -136.405 -4641.56 24.215 -78.0616 24.215 -4334.84 GPRESSURE: 669 -4521.68 -142.477 -77.9802 -139.358 -4592.8 24.1471 -78.1054 16.1398 -4297.84 ENERGY: 669 2430.6624 3607.2533 5743.3475 12.4478 -86913.4516 1253.0728 0.0000 0.0000 0.0000 -73866.6679 0.0000 -73866.6679 -73866.6679 0.0000 -4513.5639 -4470.7775 329585.6008 -4513.5639 -4470.7775 PRESSURE: 670 -4583.49 -144.269 -71.7236 -144.269 -4648.71 15.1055 -71.7236 15.1055 -4341.79 GPRESSURE: 670 -4534.4 -147.893 -80.64 -147.746 -4593.86 25.4332 -79.6673 17.0328 -4288.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2440.8788 3613.7144 5742.3357 12.6653 -86938.7566 1259.7167 0.0000 0.0000 0.0000 -73869.4457 0.0000 -73869.4457 -73869.4457 0.0000 -4524.6631 -4472.2315 329585.6008 -4524.6631 -4472.2315 PRESSURE: 671 -4679.64 -160.875 -59.3922 -160.875 -4721.05 -2.85512 -59.3922 -2.85512 -4412.33 GPRESSURE: 671 -4559.88 -159.684 -86.3793 -165.472 -4595.71 29.1494 -83.0244 19.8004 -4269.01 ENERGY: 671 2511.9490 3648.6416 5741.1740 13.5490 -86992.0568 1283.0572 0.0000 0.0000 0.0000 -73793.6859 0.0000 -73793.6859 -73793.6859 0.0000 -4604.3397 -4474.8696 329585.6008 -4604.3397 -4474.8696 LINE MINIMIZER BRACKET: DX 0.00068333 0.00136666 DU -2.77784 75.7598 DUDX -23948.4 15446.4 95617.4 PRESSURE: 672 -4573.51 -141.133 -74.2165 -141.133 -4643.58 18.662 -74.2165 18.662 -4336.75 GPRESSURE: 672 -4529.29 -145.724 -79.5708 -144.405 -4593.45 24.8331 -79.036 16.5969 -4292.15 ENERGY: 672 2434.8328 3610.2818 5742.7015 12.5612 -86928.6129 1256.6966 0.0000 0.0000 0.0000 -73871.5390 0.0000 -73871.5390 -73871.5390 0.0000 -4517.9467 -4471.6310 329585.6008 -4517.9467 -4471.6310 LINE MINIMIZER BRACKET: DX 0.000412849 0.000270481 DU -4.87111 2.09327 DUDX -23948.4 -188.006 15446.4 PRESSURE: 673 -4574.32 -141.432 -73.9703 -141.432 -4643.98 18.2908 -73.9703 18.2908 -4337.09 GPRESSURE: 673 -4529.75 -145.925 -79.6807 -144.722 -4593.51 24.8734 -79.1016 16.6227 -4291.75 ENERGY: 673 2435.3191 3610.5734 5742.6629 12.5705 -86929.6033 1256.9755 0.0000 0.0000 0.0000 -73871.5018 0.0000 -73871.5018 -73871.5018 0.0000 -4518.4622 -4471.6708 329585.6008 -4518.4622 -4471.6708 LINE MINIMIZER BRACKET: DX 0.000412849 2.70481e-05 DU -4.87111 0.0371562 DUDX -23948.4 -188.006 1373.21 PRESSURE: 674 -4573.59 -141.164 -74.1881 -141.164 -4643.62 18.6265 -74.1881 18.6265 -4336.78 GPRESSURE: 674 -4529.33 -145.746 -79.5775 -144.438 -4593.46 24.8381 -79.0384 16.6008 -4292.1 ENERGY: 674 2434.8802 3610.3104 5742.6976 12.5621 -86928.7099 1256.7243 0.0000 0.0000 0.0000 -73871.5353 0.0000 -73871.5353 -73871.5353 0.0000 -4517.9947 -4471.6323 329585.6008 -4517.9947 -4471.6323 LINE MINIMIZER BRACKET: DX 0.000412849 2.70481e-06 DU -4.87111 0.0037468 DUDX -23948.4 -188.006 -31.798 PRESSURE: 675 -4573.51 -141.133 -74.2165 -141.133 -4643.58 18.662 -74.2165 18.662 -4336.75 GPRESSURE: 675 -4529.29 -145.724 -79.5708 -144.405 -4593.45 24.8331 -79.036 16.597 -4292.15 ENERGY: 675 2434.8328 3610.2818 5742.7015 12.5612 -86928.6129 1256.6966 0.0000 0.0000 0.0000 -73871.5390 0.0000 -73871.5390 -73871.5390 0.0000 -4517.9467 -4471.6310 329585.6008 -4517.9467 -4471.6310 LINE MINIMIZER REDUCING GRADIENT FROM 51473.2 TO 51.4732 PRESSURE: 676 -4531.54 -130.146 -87.1109 -130.146 -4614.33 14.2201 -87.1109 14.2201 -4271.76 GPRESSURE: 676 -4513.59 -138.673 -96.5493 -136.243 -4588.48 24.0281 -93.8077 17.1011 -4255.98 ENERGY: 676 2431.2867 3609.6710 5741.0826 12.4557 -86950.5146 1260.6656 0.0000 0.0000 0.0000 -73895.3529 0.0000 -73895.3529 -73895.3529 0.0000 -4472.5422 -4452.6861 329585.6008 -4472.5422 -4452.6861 PRESSURE: 677 -4506.31 -118.801 -100.152 -118.801 -4601.04 10.0407 -100.152 10.0407 -4223.73 GPRESSURE: 677 -4499.29 -131.601 -113.784 -128.075 -4583.59 23.8175 -108.794 18.2636 -4221.32 ENERGY: 677 2447.6917 3615.5378 5739.7735 12.7146 -86973.0113 1267.1599 0.0000 0.0000 0.0000 -73890.1338 0.0000 -73890.1338 -73890.1338 0.0000 -4443.6918 -4434.7302 329585.6008 -4443.6918 -4434.7302 LINE MINIMIZER BRACKET: DX 0.000745023 0.000745023 DU -23.8139 5.21914 DUDX -51473.2 -12558.6 26368.6 PRESSURE: 678 -4521.6 -126.573 -91.2618 -126.573 -4608.32 12.8787 -91.2618 12.8787 -4254.5 GPRESSURE: 678 -4508.83 -136.437 -102.032 -133.652 -4586.89 23.926 -98.5806 17.4347 -4244.7 ENERGY: 678 2434.3788 3610.8488 5740.6289 12.5000 -86957.6627 1262.4716 0.0000 0.0000 0.0000 -73896.8346 0.0000 -73896.8346 -73896.8346 0.0000 -4461.4722 -4446.8091 329585.6008 -4461.4722 -4446.8091 LINE MINIMIZER BRACKET: DX 0.000239125 0.000505898 DU -1.48167 6.70081 DUDX -12558.6 -69.9176 26368.6 PRESSURE: 679 -4519.73 -125.762 -92.1647 -125.762 -4607.21 12.6127 -92.1647 12.6127 -4251.02 GPRESSURE: 679 -4507.85 -135.912 -103.22 -133.053 -4586.51 23.9206 -99.614 17.5278 -4242.29 ENERGY: 679 2435.2963 3611.1835 5740.5369 12.5141 -86959.1594 1262.8872 0.0000 0.0000 0.0000 -73896.7413 0.0000 -73896.7413 -73896.7413 0.0000 -4459.3210 -4445.5507 329585.6008 -4459.3210 -4445.5507 LINE MINIMIZER BRACKET: DX 0.000239125 5.05898e-05 DU -1.48167 0.0933027 DUDX -12558.6 -69.9176 2572.9 PRESSURE: 680 -4521.4 -126.493 -91.3524 -126.493 -4608.2 12.8481 -91.3524 12.8481 -4254.13 GPRESSURE: 680 -4508.72 -136.386 -102.152 -133.594 -4586.85 23.9217 -98.6851 17.4399 -4244.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2434.4664 3610.8810 5740.6196 12.5013 -86957.8035 1262.5127 0.0000 0.0000 0.0000 -73896.8225 0.0000 -73896.8225 -73896.8225 0.0000 -4461.2434 -4446.6726 329585.6008 -4461.2434 -4446.6726 LINE MINIMIZER BRACKET: DX 0.000239125 5.05898e-06 DU -1.48167 0.0120678 DUDX -12558.6 -69.9176 194.482 PRESSURE: 681 -4521.58 -126.561 -91.2675 -126.561 -4608.3 12.8751 -91.2675 12.8751 -4254.46 GPRESSURE: 681 -4508.82 -136.428 -102.041 -133.643 -4586.88 23.9249 -98.588 17.4346 -4244.67 ENERGY: 681 2434.3875 3610.8520 5740.6279 12.5001 -86957.6738 1262.4757 0.0000 0.0000 0.0000 -73896.8304 0.0000 -73896.8304 -73896.8304 0.0000 -4461.4457 -4446.7919 329585.6008 -4461.4457 -4446.7919 LINE MINIMIZER BRACKET: DX 0.000239125 5.05898e-07 DU -1.48167 0.00419953 DUDX -12558.6 -69.9176 -43.4528 PRESSURE: 682 -4521.6 -126.573 -91.2618 -126.573 -4608.32 12.8787 -91.2618 12.8787 -4254.5 GPRESSURE: 682 -4508.83 -136.437 -102.032 -133.652 -4586.89 23.926 -98.5806 17.4347 -4244.7 ENERGY: 682 2434.3788 3610.8488 5740.6289 12.5000 -86957.6628 1262.4716 0.0000 0.0000 0.0000 -73896.8346 0.0000 -73896.8346 -73896.8346 0.0000 -4461.4723 -4446.8091 329585.6008 -4461.4723 -4446.8091 LINE MINIMIZER REDUCING GRADIENT FROM 56598.7 TO 56.5987 PRESSURE: 683 -4516.5 -129.285 -97.0055 -129.285 -4602.86 17.7898 -97.0055 17.7898 -4258.62 GPRESSURE: 683 -4518.51 -141.987 -107.279 -137.054 -4592.99 27.8826 -102.938 21.2673 -4257.62 ENERGY: 683 2428.6642 3610.9510 5739.7385 12.6762 -86969.7574 1264.5607 0.0000 0.0000 0.0000 -73913.1668 0.0000 -73913.1668 -73913.1668 0.0000 -4459.3310 -4456.3724 329585.6008 -4459.3310 -4456.3724 PRESSURE: 684 -4515.55 -131.973 -102.742 -131.973 -4601.73 22.6271 -102.742 22.6271 -4267.35 GPRESSURE: 684 -4528.1 -147.642 -112.522 -140.568 -4599.13 31.8674 -107.286 25.0924 -4270.9 ENERGY: 684 2427.0292 3612.8400 5738.9432 12.9641 -86982.0062 1267.3371 0.0000 0.0000 0.0000 -73922.8926 0.0000 -73922.8926 -73922.8926 0.0000 -4461.5423 -4466.0438 329585.6008 -4461.5423 -4466.0438 PRESSURE: 685 -4526.45 -136.954 -114.198 -136.954 -4612.75 32.6077 -114.198 32.6077 -4298.49 GPRESSURE: 685 -4547.37 -158.937 -122.976 -147.629 -4611.86 40.4121 -115.936 33.2299 -4298.47 ENERGY: 685 2436.0170 3621.9973 5737.6373 13.8769 -87007.1757 1274.9946 0.0000 0.0000 0.0000 -73922.6526 0.0000 -73922.6526 -73922.6526 0.0000 -4479.2290 -4485.9001 329585.6008 -4479.2290 -4485.9001 LINE MINIMIZER BRACKET: DX 0.000347642 0.000695285 DU -9.72583 0.240047 DUDX -37659.4 -18671.1 19505.1 PRESSURE: 686 -4518.85 -134.483 -108.368 -134.483 -4604.99 27.5579 -108.368 27.5579 -4280.4 GPRESSURE: 686 -4537.62 -153.184 -117.657 -144.03 -4605.37 36.0493 -111.535 29.0895 -4284.32 ENERGY: 686 2429.3966 3616.4378 5738.2549 13.3559 -86994.3032 1270.7418 0.0000 0.0000 0.0000 -73926.1162 0.0000 -73926.1162 -73926.1162 0.0000 -4468.0799 -4475.7717 329585.6008 -4468.0799 -4475.7717 LINE MINIMIZER BRACKET: DX 0.000341331 0.000353954 DU -3.22361 3.46366 DUDX -18671.1 32.2619 19505.1 LINE MINIMIZER REDUCING GRADIENT FROM 52554.3 TO 52.5543 PRESSURE: 687 -4523.68 -138.17 -110.441 -138.17 -4605.67 24.9089 -110.441 24.9089 -4284.14 GPRESSURE: 687 -4543.35 -155.169 -118.142 -146.582 -4606.06 35.8584 -112.222 27.9396 -4283.88 ENERGY: 687 2425.3800 3617.2554 5737.5271 13.3819 -87008.2795 1272.4342 0.0000 0.0000 0.0000 -73942.3008 0.0000 -73942.3008 -73942.3008 0.0000 -4471.1647 -4477.7622 329585.6008 -4471.1647 -4477.7622 PRESSURE: 688 -4532.48 -141.87 -112.402 -141.87 -4610.17 22.3288 -112.402 22.3288 -4291.89 GPRESSURE: 688 -4548.98 -157.246 -118.561 -149.21 -4606.57 35.8055 -112.843 26.9404 -4283.45 ENERGY: 688 2424.4642 3619.4373 5736.8541 13.4331 -87022.3885 1274.7692 0.0000 0.0000 0.0000 -73953.4306 0.0000 -73953.4306 -73953.4306 0.0000 -4478.1808 -4479.6678 329585.6008 -4478.1808 -4479.6678 PRESSURE: 689 -4561.78 -148.799 -115.809 -148.799 -4630.96 17.1316 -115.809 17.1316 -4319.1 GPRESSURE: 689 -4559.79 -161.18 -119.02 -154.225 -4607.41 35.8715 -113.705 25.0913 -4282.29 ENERGY: 689 2431.9742 3627.8974 5735.6708 13.6116 -87050.9819 1281.3993 0.0000 0.0000 0.0000 -73960.4287 0.0000 -73960.4287 -73960.4287 0.0000 -4503.9469 -4483.1634 329585.6008 -4503.9469 -4483.1634 PRESSURE: 690 -4667.75 -161.894 -121.213 -161.894 -4720.12 7.21335 -121.213 7.21335 -4421.29 GPRESSURE: 690 -4580 -169.317 -119.056 -164.327 -4608.76 37.1537 -114.591 22.6001 -4279.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2484.8401 3661.2306 5733.9488 14.2795 -87110.3841 1302.7713 0.0000 0.0000 0.0000 -73913.3139 0.0000 -73913.3139 -73913.3139 0.0000 -4603.0511 -4489.4470 329585.6008 -4603.0511 -4489.4470 LINE MINIMIZER BRACKET: DX 0.000711969 0.00142394 DU -6.99804 47.1147 DUDX -24290.2 4193.6 62240.6 PRESSURE: 691 -4556.35 -147.8 -115.319 -147.8 -4626.85 17.9323 -115.319 17.9323 -4313.97 GPRESSURE: 691 -4558.15 -160.608 -118.96 -153.493 -4607.3 35.8677 -113.585 25.3754 -4282.43 ENERGY: 691 2430.0562 3626.2849 5735.8340 13.5784 -87046.6380 1280.2397 0.0000 0.0000 0.0000 -73960.6448 0.0000 -73960.6448 -73960.6448 0.0000 -4499.0581 -4482.6273 329585.6008 -4499.0581 -4482.6273 LINE MINIMIZER BRACKET: DX 0.000605509 0.00010646 DU -7.21418 0.216141 DUDX -24290.2 -83.3996 4193.6 PRESSURE: 692 -4556.88 -147.898 -115.364 -147.898 -4627.25 17.8555 -115.364 17.8555 -4314.46 GPRESSURE: 692 -4558.32 -160.663 -118.962 -153.564 -4607.32 35.8702 -113.594 25.3511 -4282.41 ENERGY: 692 2430.2354 3626.4406 5735.8175 13.5816 -87047.0718 1280.3530 0.0000 0.0000 0.0000 -73960.6437 0.0000 -73960.6437 -73960.6437 0.0000 -4499.5313 -4482.6815 329585.6008 -4499.5313 -4482.6815 LINE MINIMIZER BRACKET: DX 0.000605509 1.0646e-05 DU -7.21418 0.00109836 DUDX -24290.2 -83.3996 343.876 PRESSURE: 693 -4556.47 -147.82 -115.326 -147.82 -4626.93 17.9164 -115.326 17.9164 -4314.07 GPRESSURE: 693 -4558.19 -160.619 -118.957 -153.507 -4607.3 35.8696 -113.584 25.3719 -4282.41 ENERGY: 693 2430.0960 3626.3196 5735.8303 13.5791 -87046.7309 1280.2649 0.0000 0.0000 0.0000 -73960.6409 0.0000 -73960.6409 -73960.6409 0.0000 -4499.1590 -4482.6350 329585.6008 -4499.1590 -4482.6350 LINE MINIMIZER BRACKET: DX 0.000605509 2.37944e-06 DU -7.21418 0.00385185 DUDX -24290.2 -83.3996 12.0317 LINE MINIMIZER REDUCING GRADIENT FROM 50017.4 TO 50.0174 PRESSURE: 694 -4545.45 -140.018 -119.088 -140.018 -4627.95 17.0742 -119.088 17.0742 -4274.13 GPRESSURE: 694 -4536.64 -153.473 -121.097 -147.648 -4602.03 35.7007 -117.105 24.04 -4250.61 ENERGY: 694 2429.7431 3623.2232 5734.4873 12.9320 -87070.7744 1284.0011 0.0000 0.0000 0.0000 -73986.3878 0.0000 -73986.3878 -73986.3878 0.0000 -4482.5091 -4463.0937 329585.6008 -4482.5091 -4463.0937 PRESSURE: 695 -4549.42 -132.168 -122.696 -132.168 -4643.78 16.0764 -122.696 16.0764 -4249.54 GPRESSURE: 695 -4515.11 -146.694 -123.209 -142.131 -4596.29 35.6364 -120.53 22.8543 -4219.26 ENERGY: 695 2442.4919 3624.9387 5733.3872 12.6341 -87095.2476 1290.1774 0.0000 0.0000 0.0000 -73991.6184 0.0000 -73991.6184 -73991.6184 0.0000 -4480.9141 -4443.5524 329585.6008 -4480.9141 -4443.5524 PRESSURE: 696 -4602.34 -115.304 -130.164 -115.304 -4719.65 14.1291 -130.164 14.1291 -4247.89 GPRESSURE: 696 -4471.99 -133.22 -128.051 -130.987 -4583.18 36.2432 -127.803 21.3072 -4159.33 ENERGY: 696 2507.4201 3642.7736 5731.9270 13.0707 -87146.0295 1310.1175 0.0000 0.0000 0.0000 -73940.7207 0.0000 -73940.7207 -73940.7207 0.0000 -4523.2920 -4404.8317 329585.6008 -4523.2920 -4404.8317 LINE MINIMIZER BRACKET: DX 0.00071715 0.0014343 DU -5.23061 50.8977 DUDX -21617.6 6835.12 64277.4 PRESSURE: 697 -4547.09 -134.072 -121.817 -134.072 -4638.52 16.3173 -121.817 16.3173 -4253.98 GPRESSURE: 697 -4520.32 -148.299 -122.676 -143.44 -4597.64 35.6289 -119.689 23.1171 -4226.71 ENERGY: 697 2438.2067 3624.0830 5733.6309 12.6744 -87089.2382 1288.4565 0.0000 0.0000 0.0000 -73992.1868 0.0000 -73992.1868 -73992.1868 0.0000 -4479.8634 -4448.2236 329585.6008 -4479.8634 -4448.2236 LINE MINIMIZER BRACKET: DX 0.00054368 0.000173469 DU -5.79898 0.568365 DUDX -21617.6 -57.0015 6835.12 PRESSURE: 698 -4547.29 -133.872 -121.907 -133.872 -4639 16.2883 -121.907 16.2883 -4253.51 GPRESSURE: 698 -4519.81 -148.125 -122.732 -143.298 -4597.5 35.6251 -119.777 23.0835 -4225.97 ENERGY: 698 2438.6007 3624.1559 5733.6058 12.6695 -87089.8404 1288.6220 0.0000 0.0000 0.0000 -73992.1865 0.0000 -73992.1865 -73992.1865 0.0000 -4479.9318 -4447.7595 329585.6008 -4479.9318 -4447.7595 LINE MINIMIZER BRACKET: DX 0.00054368 1.73469e-05 DU -5.79898 0.00028402 DUDX -21617.6 -57.0015 632.091 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 66572.9 TO 66.5729 PRESSURE: 699 -4875 -288.406 -41.0085 -288.406 -4660.71 91.0972 -41.0085 91.0972 -4793.42 GPRESSURE: 699 -5051.76 -302.608 -51.2577 -270.409 -4850.42 56.7492 -68.2535 57.9928 -4882.46 ENERGY: 699 3063.7030 3726.1627 5734.7265 14.0382 -87048.7722 1274.4552 0.0000 0.0000 0.0000 -73235.6867 0.0000 -73235.6867 -73235.6867 0.0000 -4776.3757 -4928.2143 329585.6008 -4776.3757 -4928.2143 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 756.5 DUDX -66572.9 -66572.9 435891 PRESSURE: 700 -4569.29 -152.256 -111.334 -152.256 -4632 23.5691 -111.334 23.5691 -4303.98 GPRESSURE: 700 -4572.35 -166.15 -113.382 -157.688 -4624.85 35.7254 -113.085 24.9919 -4296.69 TIMING: 700 CPU: 7.43922, 0.00974294/step Wall: 7.43922, 0.00974294/step, 0.00893103 hours remaining, 3598.214844 MB of memory 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 2423.8832 3618.2833 5733.4846 12.6692 -87084.3394 1285.7766 0.0000 0.0000 0.0000 -74010.2426 0.0000 -74010.2426 -74010.2426 0.0000 -4501.7575 -4497.9642 329585.6008 -4501.7575 -4497.9642 LINE MINIMIZER BRACKET: DX 0.000542619 0.00355338 DU -18.0561 774.556 DUDX -66572.9 9.87263 435891 LINE MINIMIZER REDUCING GRADIENT FROM 38269.6 TO 38.2696 PRESSURE: 701 -4523.94 -147.271 -111.867 -147.271 -4596.93 25.8215 -111.867 25.8215 -4267.35 GPRESSURE: 701 -4551.06 -158.406 -114.307 -148.291 -4616.8 33.9494 -117.031 24.7348 -4285.16 ENERGY: 701 2418.7614 3608.6075 5733.2174 12.4548 -87083.1816 1280.6144 0.0000 0.0000 0.0000 -74029.5261 0.0000 -74029.5261 -74029.5261 0.0000 -4462.7434 -4484.3399 329585.6008 -4462.7434 -4484.3399 PRESSURE: 702 -4480.85 -142.389 -112.222 -142.389 -4563.82 28.254 -112.222 28.254 -4232.79 GPRESSURE: 702 -4530.43 -150.793 -115.106 -139.032 -4609.09 32.3967 -120.837 24.6942 -4274.13 ENERGY: 702 2419.0149 3601.9561 5733.0335 12.3108 -87082.0777 1275.7948 0.0000 0.0000 0.0000 -74039.9676 0.0000 -74039.9676 -74039.9676 0.0000 -4425.8191 -4471.2205 329585.6008 -4425.8191 -4471.2205 PRESSURE: 703 -4401.19 -133.056 -112.321 -133.056 -4503.46 33.5332 -112.321 33.5332 -4169.57 GPRESSURE: 703 -4490.92 -136.093 -116.269 -121.028 -4594.67 29.8375 -127.929 25.1434 -4253.39 ENERGY: 703 2435.6145 3597.7312 5732.9138 12.2304 -87079.8864 1267.1743 0.0000 0.0000 0.0000 -74034.2223 0.0000 -74034.2223 -74034.2223 0.0000 -4358.0750 -4446.3294 329585.6008 -4358.0750 -4446.3294 LINE MINIMIZER BRACKET: DX 0.000620362 0.00124072 DU -10.4415 5.74529 DUDX -23947.1 -9642.6 18917 PRESSURE: 704 -4453.01 -139.171 -112.318 -139.171 -4542.65 29.977 -112.318 29.977 -4210.59 GPRESSURE: 704 -4516.87 -145.748 -115.537 -132.873 -4604.16 31.454 -123.283 24.7678 -4266.97 ENERGY: 704 2422.2241 3599.1750 5732.9562 12.2529 -87081.3839 1272.7316 0.0000 0.0000 0.0000 -74042.0441 0.0000 -74042.0441 -74042.0441 0.0000 -4402.0826 -4462.6678 329585.6008 -4402.0826 -4462.6678 LINE MINIMIZER BRACKET: DX 0.0004191 0.000821624 DU -2.07655 7.82185 DUDX -9642.6 11.7303 18917 LINE MINIMIZER REDUCING GRADIENT FROM 59724.7 TO 59.7247 PRESSURE: 705 -4493.6 -140.225 -103.287 -140.225 -4578.83 31.857 -103.287 31.857 -4224.65 GPRESSURE: 705 -4540.04 -144.05 -106.035 -131.087 -4623.38 36.1239 -116.144 30.0064 -4268.5 ENERGY: 705 2423.2668 3597.5692 5732.8270 12.2392 -87096.3277 1268.2082 0.0000 0.0000 0.0000 -74062.2173 0.0000 -74062.2173 -74062.2173 0.0000 -4432.3614 -4477.3054 329585.6008 -4432.3614 -4477.3054 PRESSURE: 706 -4536.48 -141.237 -94.3366 -141.237 -4617.27 33.8154 -94.3366 33.8154 -4240.99 GPRESSURE: 706 -4563.58 -142.421 -96.6578 -129.371 -4642.85 40.8986 -109.11 35.3316 -4270.3 ENERGY: 706 2429.7408 3598.3879 5732.7756 12.2635 -87111.2823 1264.1799 0.0000 0.0000 0.0000 -74073.9346 0.0000 -74073.9346 -74073.9346 0.0000 -4464.9137 -4492.2401 329585.6008 -4464.9137 -4492.2401 PRESSURE: 707 -4629.73 -143.18 -76.4108 -143.18 -4700.72 37.7063 -76.4108 37.7063 -4280.56 GPRESSURE: 707 -4612.37 -139.403 -78.0124 -126.19 -4682.33 50.4987 -95.057 45.9722 -4274.78 ENERGY: 707 2458.9940 3607.3079 5732.9021 12.4268 -87141.3512 1257.5936 0.0000 0.0000 0.0000 -74072.1268 0.0000 -74072.1268 -74072.1268 0.0000 -4537.0044 -4523.1603 329585.6008 -4537.0044 -4523.1603 LINE MINIMIZER BRACKET: DX 0.000408979 0.000817959 DU -11.7174 1.8078 DUDX -39081.8 -18439.7 22858.4 PRESSURE: 708 -4576.93 -142.148 -86.3327 -142.148 -4653.44 35.5691 -86.3327 35.5691 -4257.59 GPRESSURE: 708 -4585.13 -141.065 -88.3145 -127.937 -4660.38 45.1868 -102.828 40.0951 -4272.22 ENERGY: 708 2440.1143 3601.1700 5732.7945 12.3175 -87124.7163 1260.9981 0.0000 0.0000 0.0000 -74077.3220 0.0000 -74077.3220 -74077.3220 0.0000 -4495.9899 -4505.9115 329585.6008 -4495.9899 -4505.9115 LINE MINIMIZER BRACKET: DX 0.000365207 0.000452752 DU -3.38733 5.19513 DUDX -18439.7 -5.02079 22858.4 LINE MINIMIZER REDUCING GRADIENT FROM 62355.7 TO 62.3557 PRESSURE: 709 -4584.34 -140.09 -88.8996 -140.09 -4666.31 33.1338 -88.8996 33.1338 -4303.68 GPRESSURE: 709 -4569.46 -140.07 -88.6018 -125.654 -4648.99 42.358 -103.695 36.5291 -4293.55 ENERGY: 709 2440.3306 3600.7517 5732.6049 12.1761 -87141.1473 1257.8211 0.0000 0.0000 0.0000 -74097.4628 0.0000 -74097.4628 -74097.4628 0.0000 -4518.1115 -4504.0010 329585.6008 -4518.1115 -4504.0010 PRESSURE: 710 -4594.69 -137.877 -91.627 -137.877 -4681.74 30.8806 -91.627 30.8806 -4352.8 GPRESSURE: 710 -4554.23 -139.015 -89.0988 -123.318 -4637.62 39.7595 -104.75 33.2069 -4315.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2447.4161 3602.5852 5732.4766 12.0651 -87157.6234 1255.2796 0.0000 0.0000 0.0000 -74107.8009 0.0000 -74107.8009 -74107.8009 0.0000 -4543.0773 -4502.4026 329585.6008 -4543.0773 -4502.4026 PRESSURE: 711 -4624.47 -133.294 -97.1985 -133.294 -4720.09 26.784 -97.1985 26.784 -4459.93 GPRESSURE: 711 -4525.36 -137.049 -90.3417 -118.802 -4614.71 35.1243 -107.059 27.1459 -4360.19 ENERGY: 711 2482.2542 3613.0032 5732.4038 11.9359 -87190.6510 1252.0823 0.0000 0.0000 0.0000 -74098.9716 0.0000 -74098.9716 -74098.9716 0.0000 -4601.4946 -4500.0892 329585.6008 -4601.4946 -4500.0892 LINE MINIMIZER BRACKET: DX 0.000401662 0.000803323 DU -10.338 8.82927 DUDX -37933.9 -13490.2 35473.6 PRESSURE: 712 -4601.72 -136.643 -93.1416 -136.643 -4691.33 29.6769 -93.1416 29.6769 -4381.2 GPRESSURE: 712 -4546.11 -138.46 -89.4029 -122.06 -4631.36 38.39 -105.353 31.4405 -4327.61 ENERGY: 712 2454.2615 3604.5573 5732.4321 12.0170 -87166.7499 1254.1487 0.0000 0.0000 0.0000 -74109.3333 0.0000 -74109.3333 -74109.3333 0.0000 -4558.0854 -4501.6907 329585.6008 -4558.0854 -4501.6907 LINE MINIMIZER BRACKET: DX 0.000221333 0.00058199 DU -1.53245 10.3617 DUDX -13490.2 -10.7425 35473.6 LINE MINIMIZER REDUCING GRADIENT FROM 56229.1 TO 56.2291 PRESSURE: 713 -4612.66 -136.367 -93.1229 -136.367 -4698.24 36.4538 -93.1229 36.4538 -4370.46 GPRESSURE: 713 -4569.14 -142.325 -88.5986 -123.932 -4651.55 41.525 -102.695 33.8577 -4329.88 ENERGY: 713 2445.6667 3602.2464 5732.1078 11.7934 -87171.2411 1251.5623 0.0000 0.0000 0.0000 -74127.8646 0.0000 -74127.8646 -74127.8646 0.0000 -4560.4552 -4516.8553 329585.6008 -4560.4552 -4516.8553 PRESSURE: 714 -4625.87 -136.032 -93.1743 -136.032 -4707.46 43.288 -93.1743 43.288 -4362.22 GPRESSURE: 714 -4592.19 -146.162 -87.8713 -125.787 -4671.8 44.7217 -100.107 36.3334 -4332.36 ENERGY: 714 2441.6921 3601.7501 5731.8521 11.6421 -87175.7584 1249.5086 0.0000 0.0000 0.0000 -74139.3134 0.0000 -74139.3134 -74139.3134 0.0000 -4565.1845 -4532.1161 329585.6008 -4565.1845 -4532.1161 PRESSURE: 715 -4659.26 -135.093 -93.3503 -135.093 -4732.83 57.1907 -93.3503 57.1907 -4353.66 GPRESSURE: 715 -4638.46 -153.657 -86.499 -129.34 -4712.5 51.3937 -95.0044 41.5573 -4338.39 ENERGY: 715 2447.5753 3606.2018 5731.5459 11.5505 -87185.0298 1246.9884 0.0000 0.0000 0.0000 -74141.1680 0.0000 -74141.1680 -74141.1680 0.0000 -4581.9169 -4563.1191 329585.6008 -4581.9169 -4563.1191 PRESSURE: 716 -4753.59 -132.313 -94.2973 -132.313 -4810.82 85.8525 -94.2973 85.8525 -4366.99 GPRESSURE: 716 -4731.25 -168.162 -84.423 -136.06 -4794.19 65.7169 -85.4163 53.0077 -4353.7 ENERGY: 716 2514.5250 3636.8848 5731.7412 12.1769 -87203.8963 1248.2394 0.0000 0.0000 0.0000 -74060.3290 0.0000 -74060.3290 -74060.3290 0.0000 -4643.7975 -4626.3782 329585.6008 -4643.7975 -4626.3782 LINE MINIMIZER BRACKET: DX 0.000786416 0.00157283 DU -1.85455 80.839 DUDX -20233.8 15651.5 87194.2 PRESSURE: 717 -4643.62 -135.551 -93.2844 -135.551 -4720.66 51.0834 -93.2844 51.0834 -4356.1 GPRESSURE: 717 -4618.34 -150.43 -87.1008 -127.829 -4694.78 48.4192 -97.2318 39.2201 -4335.61 ENERGY: 717 2442.7552 3603.3756 5731.6455 11.5562 -87180.9697 1247.8243 0.0000 0.0000 0.0000 -74143.8129 0.0000 -74143.8129 -74143.8129 0.0000 -4573.4625 -4549.5769 329585.6008 -4573.4625 -4549.5769 LINE MINIMIZER BRACKET: DX 0.000444696 0.000341721 DU -4.4995 2.64494 DUDX -20233.8 70.4885 15651.5 PRESSURE: 718 -4641.75 -135.594 -93.2703 -135.594 -4719.24 50.3055 -93.2703 50.3055 -4356.59 GPRESSURE: 718 -4615.75 -149.996 -87.1752 -127.616 -4692.51 48.0518 -97.5168 38.9335 -4335.29 ENERGY: 718 2442.3837 3603.1086 5731.6622 11.5608 -87180.4687 1247.9624 0.0000 0.0000 0.0000 -74143.7911 0.0000 -74143.7911 -74143.7911 0.0000 -4572.5240 -4547.8495 329585.6008 -4572.5240 -4547.8495 LINE MINIMIZER BRACKET: DX 4.44696e-05 0.000341721 DU -0.0218745 2.64494 DUDX -1958.43 70.4885 15651.5 PRESSURE: 719 -4643.42 -135.551 -93.2838 -135.551 -4720.51 51.004 -93.2838 51.004 -4356.14 GPRESSURE: 719 -4618.06 -150.381 -87.1093 -127.802 -4694.55 48.3809 -97.2611 39.1895 -4335.57 ENERGY: 719 2442.7154 3603.3479 5731.6471 11.5566 -87180.9115 1247.8378 0.0000 0.0000 0.0000 -74143.8067 0.0000 -74143.8067 -74143.8067 0.0000 -4573.3578 -4549.3947 329585.6008 -4573.3578 -4549.3947 LINE MINIMIZER BRACKET: DX 4.44696e-06 0.000341721 DU -0.00625707 2.64494 DUDX -132.374 70.4885 15651.5 PRESSURE: 720 -4643.6 -135.55 -93.2867 -135.55 -4720.65 51.0724 -93.2867 51.0724 -4356.1 GPRESSURE: 720 -4618.31 -150.424 -87.104 -127.825 -4694.76 48.4122 -97.237 39.214 -4335.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2442.7512 3603.3728 5731.6456 11.5562 -87180.9622 1247.8257 0.0000 0.0000 0.0000 -74143.8106 0.0000 -74143.8106 -74143.8106 0.0000 -4573.4500 -4549.5566 329585.6008 -4573.4500 -4549.5566 LINE MINIMIZER BRACKET: DX 4.44696e-07 0.000341721 DU -0.00233239 2.64494 DUDX 50.1884 70.4885 15651.5 PRESSURE: 721 -4643.62 -135.551 -93.2844 -135.551 -4720.66 51.0834 -93.2844 51.0834 -4356.1 GPRESSURE: 721 -4618.34 -150.43 -87.1008 -127.829 -4694.78 48.4192 -97.2318 39.2201 -4335.61 ENERGY: 721 2442.7552 3603.3756 5731.6455 11.5562 -87180.9697 1247.8243 0.0000 0.0000 0.0000 -74143.8129 0.0000 -74143.8129 -74143.8129 0.0000 -4573.4625 -4549.5769 329585.6008 -4573.4625 -4549.5769 LINE MINIMIZER REDUCING GRADIENT FROM 57638.5 TO 57.6385 PRESSURE: 722 -4600.16 -124.196 -95.6874 -124.196 -4682.73 52.6828 -95.6874 52.6828 -4355.59 GPRESSURE: 722 -4602.96 -141.689 -91.752 -118.506 -4691 51.9237 -101.037 44.7594 -4349.54 ENERGY: 722 2427.7419 3598.6250 5731.0244 11.7339 -87184.8808 1243.9781 0.0000 0.0000 0.0000 -74171.7775 0.0000 -74171.7775 -74171.7775 0.0000 -4546.1577 -4547.8342 329585.6008 -4546.1577 -4547.8342 PRESSURE: 723 -4564.97 -112.855 -97.5956 -112.855 -4653.3 54.3578 -97.5956 54.3578 -4365.2 GPRESSURE: 723 -4587.3 -133.123 -96.2358 -109.385 -4687.11 55.4574 -104.666 50.3774 -4365.02 ENERGY: 723 2431.0673 3600.3390 5730.5700 12.0812 -87188.7405 1242.0911 0.0000 0.0000 0.0000 -74172.5919 0.0000 -74172.5919 -74172.5919 0.0000 -4527.8215 -4546.4735 329585.6008 -4527.8215 -4546.4735 PRESSURE: 724 -4520.25 -90.389 -99.6165 -90.389 -4621.15 58.0667 -99.6165 58.0667 -4415.1 GPRESSURE: 724 -4555.79 -116.668 -104.403 -91.8978 -4680.22 62.7731 -111.111 61.9919 -4400.95 ENERGY: 724 2492.9242 3623.1201 5730.1401 13.2916 -87196.9125 1244.1469 0.0000 0.0000 0.0000 -74093.2896 0.0000 -74093.2896 -74093.2896 0.0000 -4518.8311 -4545.6535 329585.6008 -4518.8311 -4545.6535 LINE MINIMIZER BRACKET: DX 0.00071689 0.00143378 DU -0.814411 79.3023 DUDX -19992.9 17666.1 93128.7 PRESSURE: 725 -4580.44 -118.165 -96.7808 -118.165 -4666.05 53.5093 -96.7808 53.5093 -4359.44 GPRESSURE: 725 -4594.67 -137.11 -94.1695 -113.631 -4688.93 53.7408 -103.004 47.6805 -4357.58 ENERGY: 725 2427.2186 3598.7294 5730.7630 11.8968 -87186.9282 1242.7345 0.0000 0.0000 0.0000 -74175.5859 0.0000 -74175.5859 -74175.5859 0.0000 -4535.3111 -4547.0583 329585.6008 -4535.3111 -4547.0583 LINE MINIMIZER BRACKET: DX 0.000380102 0.000336787 DU -3.80839 2.99398 DUDX -19992.9 -28.9926 17666.1 LINE MINIMIZER REDUCING GRADIENT FROM 49518.9 TO 49.5189 PRESSURE: 726 -4639.88 -127.383 -94.6879 -127.383 -4700.54 39.2231 -94.6879 39.2231 -4375.52 GPRESSURE: 726 -4637.38 -140.398 -91.6435 -121.841 -4709.87 46.0568 -99.7321 40.3652 -4365.02 ENERGY: 726 2430.6483 3598.5570 5730.0957 12.5669 -87210.0206 1239.2054 0.0000 0.0000 0.0000 -74198.9472 0.0000 -74198.9472 -74198.9472 0.0000 -4571.9827 -4570.7572 329585.6008 -4571.9827 -4570.7572 PRESSURE: 727 -4707.38 -136.049 -92.7755 -136.049 -4742.82 24.7717 -92.7755 24.7717 -4399.89 GPRESSURE: 727 -4681.2 -143.362 -89.3657 -129.768 -4731.49 38.3274 -96.6964 33.0689 -4373.82 ENERGY: 727 2451.3471 3604.1566 5729.6271 13.4716 -87233.4408 1237.3323 0.0000 0.0000 0.0000 -74197.5061 0.0000 -74197.5061 -74197.5061 0.0000 -4616.6938 -4595.5037 329585.6008 -4616.6938 -4595.5037 LINE MINIMIZER BRACKET: DX 0.000726139 0.000726139 DU -23.3613 1.4411 DUDX -49518.9 -15076.4 19322.6 PRESSURE: 728 -4668.69 -131.295 -93.845 -131.295 -4718.31 32.8301 -93.845 32.8301 -4385.28 GPRESSURE: 728 -4656.58 -141.763 -90.6319 -125.395 -4719.38 42.6203 -98.3868 37.1107 -4368.75 ENERGY: 728 2437.6651 3600.3179 5729.8642 12.9380 -87220.3400 1238.1760 0.0000 0.0000 0.0000 -74201.3788 0.0000 -74201.3788 -74201.3788 0.0000 -4590.7582 -4581.5717 329585.6008 -4590.7582 -4581.5717 LINE MINIMIZER BRACKET: DX 0.000320836 0.000405303 DU -2.43161 3.8727 DUDX -15076.4 126.172 19322.6 PRESSURE: 729 -4665.76 -130.896 -93.9073 -130.896 -4716.48 33.4777 -93.9073 33.4777 -4384.24 GPRESSURE: 729 -4654.67 -141.616 -90.7114 -125.029 -4718.45 42.9718 -98.4976 37.4429 -4368.38 ENERGY: 729 2436.8117 3600.0911 5729.8856 12.8988 -87219.3208 1238.2645 0.0000 0.0000 0.0000 -74201.3691 0.0000 -74201.3691 -74201.3691 0.0000 -4588.8283 -4580.4999 329585.6008 -4588.8283 -4580.4999 LINE MINIMIZER BRACKET: DX 3.20836e-05 0.000405303 DU -0.00974517 3.8727 DUDX -1393.65 126.172 19322.6 PRESSURE: 730 -4668.26 -131.239 -93.8586 -131.239 -4718.04 32.928 -93.8586 32.928 -4385.13 GPRESSURE: 730 -4656.31 -141.744 -90.648 -125.343 -4719.25 42.6748 -98.4076 37.1615 -4368.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2437.5378 3600.2839 5729.8673 12.9322 -87220.1914 1238.1888 0.0000 0.0000 0.0000 -74201.3815 0.0000 -74201.3815 -74201.3815 0.0000 -4590.4753 -4581.4154 329585.6008 -4590.4753 -4581.4154 LINE MINIMIZER BRACKET: DX 2.73756e-05 4.70796e-06 DU -0.0123622 0.00261701 DUDX -1393.65 -96.8303 126.172 PRESSURE: 731 -4668.3 -131.244 -93.8574 -131.244 -4718.07 32.9187 -93.8574 32.9187 -4385.14 GPRESSURE: 731 -4656.33 -141.746 -90.6466 -125.349 -4719.26 42.6697 -98.4056 37.1568 -4368.7 ENERGY: 731 2437.5505 3600.2873 5729.8670 12.9328 -87220.2065 1238.1875 0.0000 0.0000 0.0000 -74201.3815 0.0000 -74201.3815 -74201.3815 0.0000 -4590.5039 -4581.4314 329585.6008 -4590.5039 -4581.4314 LINE MINIMIZER BRACKET: DX 4.70796e-07 4.23716e-06 DU -3.78925e-05 0.0026549 DUDX -96.8303 -74.5262 126.172 PRESSURE: 732 -4668.34 -131.249 -93.8563 -131.249 -4718.09 32.9102 -93.8563 32.9102 -4385.16 GPRESSURE: 732 -4656.36 -141.747 -90.6452 -125.353 -4719.27 42.6652 -98.4038 37.1525 -4368.71 ENERGY: 732 2437.5619 3600.2904 5729.8667 12.9333 -87220.2201 1238.1863 0.0000 0.0000 0.0000 -74201.3815 0.0000 -74201.3815 -74201.3815 0.0000 -4590.5296 -4581.4457 329585.6008 -4590.5296 -4581.4457 LINE MINIMIZER BRACKET: DX 4.23716e-07 3.81345e-06 DU -5.18978e-06 0.00266009 DUDX -74.5262 -54.4535 126.172 LINE MINIMIZER REDUCING GRADIENT FROM 41939.2 TO 41.9392 PRESSURE: 733 -4658.57 -129.906 -98.8542 -129.906 -4716.97 34.0387 -98.8542 34.0387 -4380.92 GPRESSURE: 733 -4640.8 -139.263 -95.2432 -124.912 -4712.13 43.6726 -102.845 35.6798 -4360.02 ENERGY: 733 2437.9769 3598.8828 5729.5429 13.2295 -87230.5189 1236.6031 0.0000 0.0000 0.0000 -74214.2837 0.0000 -74214.2837 -74214.2837 0.0000 -4585.4855 -4570.9786 329585.6008 -4585.4855 -4570.9786 PRESSURE: 734 -4650.15 -128.478 -103.866 -128.478 -4717.33 35.2805 -103.866 35.2805 -4378.17 GPRESSURE: 734 -4625.28 -136.744 -99.8543 -124.446 -4705.05 44.7814 -107.297 34.312 -4351.52 ENERGY: 734 2441.5992 3598.7009 5729.2573 13.5762 -87240.7552 1235.3026 0.0000 0.0000 0.0000 -74222.3190 0.0000 -74222.3190 -74222.3190 0.0000 -4581.8844 -4560.6178 329585.6008 -4581.8844 -4560.6178 PRESSURE: 735 -4638.01 -125.173 -113.865 -125.173 -4722.73 38.0964 -113.865 38.0964 -4377.48 GPRESSURE: 735 -4595.03 -131.41 -109.059 -123.236 -4691.38 47.3132 -116.19 31.8966 -4335.44 ENERGY: 735 2458.4665 3602.0183 5728.8004 14.4215 -87261.3740 1233.5468 0.0000 0.0000 0.0000 -74224.1206 0.0000 -74224.1206 -74224.1206 0.0000 -4579.4058 -4540.6164 329585.6008 -4579.4058 -4540.6164 PRESSURE: 736 -4631.68 -117.265 -133.927 -117.265 -4751.91 45.2562 -133.927 45.2562 -4394.84 GPRESSURE: 736 -4536.79 -120.023 -127.574 -120.213 -4665.58 53.7888 -134.067 28.5093 -4306.46 ENERGY: 736 2530.7269 3623.3955 5728.3415 16.7237 -87302.7245 1233.4006 0.0000 0.0000 0.0000 -74170.1363 0.0000 -74170.1363 -74170.1363 0.0000 -4592.8083 -4502.9476 329585.6008 -4592.8083 -4502.9476 LINE MINIMIZER BRACKET: DX 0.000725164 0.00145033 DU -1.80158 53.9843 DUDX -15548.5 10851.2 63710.8 PRESSURE: 737 -4642.22 -126.564 -109.794 -126.564 -4719.82 36.8768 -109.794 36.8768 -4377.02 GPRESSURE: 737 -4607.24 -133.601 -105.312 -123.745 -4696.91 46.2142 -112.567 32.812 -4341.87 ENERGY: 737 2450.0556 3600.0761 5728.9679 14.0531 -87252.9885 1234.1254 0.0000 0.0000 0.0000 -74225.7104 0.0000 -74225.7104 -74225.7104 0.0000 -4579.6855 -4548.6714 329585.6008 -4579.6855 -4548.6714 LINE MINIMIZER BRACKET: DX 0.00043013 0.000295034 DU -3.39138 1.5898 DUDX -15548.5 108.577 10851.2 PRESSURE: 738 -4642.94 -126.752 -109.193 -126.752 -4719.47 36.7153 -109.193 36.7153 -4377 GPRESSURE: 738 -4609.06 -133.91 -104.758 -123.808 -4697.71 46.0693 -112.033 32.96 -4342.78 ENERGY: 738 2449.0068 3599.8608 5728.9944 14.0022 -87251.7602 1234.2253 0.0000 0.0000 0.0000 -74225.6706 0.0000 -74225.6706 -74225.6706 0.0000 -4579.8035 -4549.8479 329585.6008 -4579.8035 -4549.8479 LINE MINIMIZER BRACKET: DX 4.3013e-05 0.000295034 DU -0.0397465 1.5898 DUDX -1457.27 108.577 10851.2 PRESSURE: 739 -4642.29 -126.581 -109.738 -126.581 -4719.78 36.8644 -109.738 36.8644 -4377.02 GPRESSURE: 739 -4607.43 -133.63 -105.261 -123.75 -4696.98 46.2038 -112.518 32.8302 -4341.96 ENERGY: 739 2449.9487 3600.0538 5728.9705 14.0480 -87252.8661 1234.1352 0.0000 0.0000 0.0000 -74225.7099 0.0000 -74225.7099 -74225.7099 0.0000 -4579.6969 -4548.7896 329585.6008 -4579.6969 -4548.7896 LINE MINIMIZER BRACKET: DX 4.3013e-06 0.000295034 DU -0.000441269 1.5898 DUDX -48.0153 108.577 10851.2 PRESSURE: 740 -4642.24 -126.569 -109.779 -126.569 -4719.81 36.8723 -109.779 36.8723 -4377.02 GPRESSURE: 740 -4607.29 -133.609 -105.298 -123.747 -4696.93 46.2101 -112.554 32.8154 -4341.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2450.0281 3600.0703 5728.9685 14.0518 -87252.9570 1234.1279 0.0000 0.0000 0.0000 -74225.7102 0.0000 -74225.7102 -74225.7102 0.0000 -4579.6884 -4548.7018 329585.6008 -4579.6884 -4548.7018 LINE MINIMIZER BRACKET: DX 1.10581e-06 0.000295034 DU -0.000112684 1.5898 DUDX 68.3191 108.577 10851.2 PRESSURE: 741 -4642.22 -126.564 -109.794 -126.564 -4719.82 36.8768 -109.794 36.8768 -4377.02 GPRESSURE: 741 -4607.24 -133.601 -105.312 -123.745 -4696.91 46.2142 -112.567 32.812 -4341.87 ENERGY: 741 2450.0556 3600.0761 5728.9679 14.0531 -87252.9885 1234.1254 0.0000 0.0000 0.0000 -74225.7103 0.0000 -74225.7103 -74225.7103 0.0000 -4579.6855 -4548.6714 329585.6008 -4579.6855 -4548.6714 LINE MINIMIZER REDUCING GRADIENT FROM 40133.7 TO 40.1337 PRESSURE: 742 -4643.05 -127.17 -107.237 -127.17 -4709.6 46.1781 -107.237 46.1781 -4374.28 GPRESSURE: 742 -4630.08 -133.535 -103.155 -126.907 -4708.23 53.5113 -109.309 38.667 -4358.07 ENERGY: 742 2440.2603 3598.9609 5728.4496 14.1237 -87258.4774 1232.1052 0.0000 0.0000 0.0000 -74244.5777 0.0000 -74244.5777 -74244.5777 0.0000 -4575.6441 -4565.4595 329585.6008 -4575.6441 -4565.4595 PRESSURE: 743 -4649.61 -127.825 -104.331 -127.825 -4704.7 55.4385 -104.331 55.4385 -4377.11 GPRESSURE: 743 -4654.11 -133.727 -100.754 -130.32 -4719.79 60.9081 -105.82 44.6132 -4375.23 ENERGY: 743 2442.5693 3601.8764 5728.0527 14.2982 -87264.0260 1231.0552 0.0000 0.0000 0.0000 -74246.1742 0.0000 -74246.1742 -74246.1742 0.0000 -4577.1399 -4583.0442 329585.6008 -4577.1399 -4583.0442 PRESSURE: 744 -4679.42 -129.331 -97.2905 -129.331 -4712.05 74.0296 -97.2905 74.0296 -4399.51 GPRESSURE: 744 -4705.17 -134.925 -95.0629 -137.973 -4744.86 76.2218 -98.0097 56.9908 -4412.5 ENERGY: 744 2483.5936 3619.7824 5727.6206 14.9643 -87275.4987 1231.8553 0.0000 0.0000 0.0000 -74197.6824 0.0000 -74197.6824 -74197.6824 0.0000 -4596.9920 -4620.8444 329585.6008 -4596.9920 -4620.8444 LINE MINIMIZER BRACKET: DX 0.000684522 0.00136904 DU -1.5965 48.4919 DUDX -14934.8 10282.3 60812 PRESSURE: 745 -4646.27 -127.561 -105.575 -127.561 -4706.08 51.6923 -105.575 51.6923 -4375.26 GPRESSURE: 745 -4644.19 -133.624 -101.779 -128.907 -4715.08 57.9053 -107.284 42.2024 -4368.09 ENERGY: 745 2440.1656 3600.2019 5728.1999 14.2145 -87261.7638 1231.3662 0.0000 0.0000 0.0000 -74247.6158 0.0000 -74247.6158 -74247.6158 0.0000 -4575.8690 -4575.7876 329585.6008 -4575.8690 -4575.7876 LINE MINIMIZER BRACKET: DX 0.000405541 0.000278981 DU -3.03808 1.44158 DUDX -14934.8 1.9532 10282.3 LINE MINIMIZER REDUCING GRADIENT FROM 44017 TO 44.017 PRESSURE: 746 -4611.57 -136.661 -112.985 -136.661 -4668.16 52.2613 -112.985 52.2613 -4311.06 GPRESSURE: 746 -4632.38 -137.385 -109.353 -134.621 -4697.33 57.4268 -112.384 44.5073 -4336.99 ENERGY: 746 2430.7706 3595.2760 5727.5167 13.7153 -87264.1183 1230.3414 0.0000 0.0000 0.0000 -74266.4983 0.0000 -74266.4983 -74266.4983 0.0000 -4530.2618 -4555.5642 329585.6008 -4530.2618 -4555.5642 PRESSURE: 747 -4582.62 -145.662 -120.198 -145.662 -4635.9 52.9576 -120.198 52.9576 -4252.77 GPRESSURE: 747 -4621.52 -141.317 -116.75 -140.465 -4679.99 57.1841 -117.346 47.0219 -4306.77 ENERGY: 747 2432.9951 3594.6129 5726.9727 13.3527 -87266.5369 1230.3174 0.0000 0.0000 0.0000 -74268.2860 0.0000 -74268.2860 -74268.2860 0.0000 -4490.4340 -4536.0910 329585.6008 -4490.4340 -4536.0910 PRESSURE: 748 -4542.19 -162.899 -134.296 -162.899 -4587.87 54.4719 -134.296 54.4719 -4154.38 GPRESSURE: 748 -4602.91 -149.233 -131.244 -152.042 -4646.01 57.1858 -127.114 52.4475 -4249.4 ENERGY: 748 2472.2995 3606.0707 5726.2964 13.0310 -87271.5844 1233.2626 0.0000 0.0000 0.0000 -74220.6242 0.0000 -74220.6242 -74220.6242 0.0000 -4428.1471 -4499.4399 329585.6008 -4428.1471 -4499.4399 LINE MINIMIZER BRACKET: DX 0.000620933 0.00124187 DU -1.78767 47.6618 DUDX -16533.5 10931.7 65849.3 PRESSURE: 749 -4593.4 -142.132 -117.373 -142.132 -4648.03 52.6537 -117.373 52.6537 -4275.13 GPRESSURE: 749 -4625.72 -139.762 -113.849 -138.163 -4686.83 57.2403 -115.407 45.9869 -4318.62 ENERGY: 749 2430.7257 3594.3657 5727.1715 13.4800 -87265.5863 1230.2074 0.0000 0.0000 0.0000 -74269.6360 0.0000 -74269.6360 -74269.6360 0.0000 -4505.5221 -4543.7244 329585.6008 -4505.5221 -4543.7244 LINE MINIMIZER BRACKET: DX 0.000375187 0.000245746 DU -3.13767 1.35 DUDX -16533.5 63.5584 10931.7 WRITING COORDINATES TO DCD FILE AT STEP 750 WRITING COORDINATES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART COORDINATES The last position output (seq=750) takes 0.030 seconds, 3610.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.003 seconds, 3610.215 MB of memory in use PRESSURE: 750 -4595.12 -141.593 -116.942 -141.593 -4649.96 52.6281 -116.942 52.6281 -4278.6 GPRESSURE: 750 -4626.36 -139.528 -113.407 -137.813 -4687.89 57.2695 -115.111 45.8505 -4320.41 TIMING: 750 CPU: 7.96063, 0.010428/step Wall: 7.96062, 0.010428/step, 0.00941418 hours remaining, 3610.214844 MB of memory 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 2430.5393 3594.3867 5727.2037 13.5013 -87265.4321 1230.2044 0.0000 0.0000 0.0000 -74269.5967 0.0000 -74269.5967 -74269.5967 0.0000 -4507.8937 -4544.8876 329585.6008 -4507.8937 -4544.8876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 LINE MINIMIZER BRACKET: DX 3.75187e-05 0.000245746 DU -0.0392963 1.35 DUDX -1595.93 63.5584 10931.7 PRESSURE: 751 -4593.58 -142.079 -117.333 -142.079 -4648.22 52.6546 -117.333 52.6546 -4275.47 GPRESSURE: 751 -4625.79 -139.739 -113.807 -138.128 -4686.94 57.2465 -115.38 45.9768 -4318.79 ENERGY: 751 2430.7051 3594.3671 5727.1747 13.4821 -87265.5702 1230.2070 0.0000 0.0000 0.0000 -74269.6342 0.0000 -74269.6342 -74269.6342 0.0000 -4505.7575 -4543.8399 329585.6008 -4505.7575 -4543.8399 LINE MINIMIZER BRACKET: DX 3.75187e-06 0.000245746 DU -0.00176986 1.35 DUDX -102.387 63.5584 10931.7 PRESSURE: 752 -4593.42 -142.125 -117.368 -142.125 -4648.05 52.6535 -117.368 52.6535 -4275.17 GPRESSURE: 752 -4625.72 -139.758 -113.843 -138.158 -4686.85 57.2406 -115.402 45.9855 -4318.64 ENERGY: 752 2430.7236 3594.3658 5727.1718 13.4802 -87265.5849 1230.2074 0.0000 0.0000 0.0000 -74269.6360 0.0000 -74269.6360 -74269.6360 0.0000 -4505.5458 -4543.7363 329585.6008 -4505.5458 -4543.7363 LINE MINIMIZER BRACKET: DX 3.37668e-06 3.75187e-07 DU -0.00180553 3.56605e-05 DUDX -102.387 46.9782 63.5584 PRESSURE: 753 -4593.44 -142.12 -117.363 -142.12 -4648.07 52.6535 -117.363 52.6535 -4275.2 GPRESSURE: 753 -4625.73 -139.756 -113.839 -138.155 -4686.86 57.2411 -115.399 45.9845 -4318.65 ENERGY: 753 2430.7217 3594.3659 5727.1721 13.4804 -87265.5842 1230.2073 0.0000 0.0000 0.0000 -74269.6367 0.0000 -74269.6367 -74269.6367 0.0000 -4505.5678 -4543.7474 329585.6008 -4505.5678 -4543.7474 LINE MINIMIZER BRACKET: DX 3.03901e-06 3.37668e-07 DU -0.00243297 0.000627443 DUDX -102.387 32.0382 46.9782 LINE MINIMIZER REDUCING GRADIENT FROM 36744.7 TO 36.7447 PRESSURE: 754 -4637.28 -139.751 -115.196 -139.751 -4698.07 60.909 -115.196 60.909 -4309.31 GPRESSURE: 754 -4654.38 -131.899 -111.027 -129.98 -4715.56 63.1488 -111.725 53.1524 -4341.82 ENERGY: 754 2431.3982 3594.2664 5726.4198 13.0711 -87284.0893 1231.9595 0.0000 0.0000 0.0000 -74286.9743 0.0000 -74286.9743 -74286.9743 0.0000 -4548.2222 -4570.5868 329585.6008 -4548.2222 -4570.5868 PRESSURE: 755 -4686 -137.17 -113.234 -137.17 -4752.79 68.9151 -113.234 68.9151 -4348.18 GPRESSURE: 755 -4683.67 -123.876 -108.314 -121.621 -4744.58 68.9086 -108.193 60.1917 -4365.39 ENERGY: 755 2440.9713 3597.4833 5725.7937 12.7819 -87302.6501 1234.5045 0.0000 0.0000 0.0000 -74291.1155 0.0000 -74291.1155 -74291.1155 0.0000 -4595.6539 -4597.8797 329585.6008 -4595.6539 -4597.8797 PRESSURE: 756 -4798.43 -131.662 -110.11 -131.662 -4876.21 84.4458 -110.11 84.4458 -4440.69 GPRESSURE: 756 -4744.57 -107.6 -103.393 -104.646 -4803.42 80.2726 -101.745 74.1356 -4414.27 ENERGY: 756 2486.8367 3613.8617 5724.9198 12.5674 -87340.1660 1241.9825 0.0000 0.0000 0.0000 -74259.9978 0.0000 -74259.9978 -74259.9978 0.0000 -4705.1125 -4654.0871 329585.6008 -4705.1125 -4654.0871 LINE MINIMIZER BRACKET: DX 0.000649939 0.00129988 DU -4.14114 31.1177 DUDX -16515.9 3724.31 44257.8 PRESSURE: 757 -4676.71 -137.662 -113.565 -137.662 -4742.35 67.4394 -113.565 67.4394 -4340.7 GPRESSURE: 757 -4678.29 -125.368 -108.793 -123.177 -4739.21 67.8391 -108.819 58.886 -4361.06 ENERGY: 757 2438.5362 3596.6406 5725.8996 12.8261 -87299.2579 1233.9754 0.0000 0.0000 0.0000 -74291.3799 0.0000 -74291.3799 -74291.3799 0.0000 -4586.5876 -4592.8531 329585.6008 -4586.5876 -4592.8531 LINE MINIMIZER BRACKET: DX 0.00053006 0.000119879 DU -4.40563 0.264489 DUDX -16515.9 -9.89866 3724.31 LINE MINIMIZER REDUCING GRADIENT FROM 33318.6 TO 33.3186 PRESSURE: 758 -4697.6 -138.263 -119.08 -138.263 -4761.93 69.5518 -119.08 69.5518 -4372.47 GPRESSURE: 758 -4680.83 -129.649 -113.805 -128.701 -4737.48 67.3706 -114.705 59.2088 -4368.03 ENERGY: 758 2440.5074 3595.4365 5725.1038 12.4951 -87314.5035 1233.8548 0.0000 0.0000 0.0000 -74307.1058 0.0000 -74307.1058 -74307.1058 0.0000 -4610.6679 -4595.4437 329585.6008 -4610.6679 -4595.4437 PRESSURE: 759 -4722.93 -138.743 -124.829 -138.743 -4785.4 71.4408 -124.829 71.4408 -4408.7 GPRESSURE: 759 -4684.07 -133.865 -118.995 -134.155 -4735.83 66.8253 -120.802 59.4634 -4375.78 ENERGY: 759 2449.8211 3597.2150 5724.3998 12.2363 -87329.9482 1234.4089 0.0000 0.0000 0.0000 -74311.8670 0.0000 -74311.8670 -74311.8670 0.0000 -4639.0105 -4598.5604 329585.6008 -4639.0105 -4598.5604 PRESSURE: 760 -4786.09 -139.418 -137.183 -139.418 -4843.82 74.7189 -137.183 74.7189 -4494.23 GPRESSURE: 760 -4691.82 -142.182 -130.057 -144.947 -4732.65 65.7019 -133.759 59.9386 -4393.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2490.4992 3609.6973 5723.2652 11.9395 -87361.0621 1237.5445 0.0000 0.0000 0.0000 -74288.1165 0.0000 -74288.1165 -74288.1165 0.0000 -4708.0452 -4605.9366 329585.6008 -4708.0452 -4605.9366 LINE MINIMIZER BRACKET: DX 0.00063835 0.0012767 DU -4.7612 23.7506 DUDX -16019.3 1279.4 35893.9 PRESSURE: 761 -4720.24 -138.688 -124.249 -138.688 -4782.92 71.2547 -124.249 71.2547 -4404.88 GPRESSURE: 761 -4683.75 -133.433 -118.473 -133.6 -4736.04 66.8761 -120.187 59.4342 -4374.97 ENERGY: 761 2448.5592 3596.9031 5724.4660 12.2589 -87328.4196 1234.3231 0.0000 0.0000 0.0000 -74311.9092 0.0000 -74311.9092 -74311.9092 0.0000 -4636.0136 -4598.2544 329585.6008 -4636.0136 -4598.2544 LINE MINIMIZER BRACKET: DX 0.000574515 6.3835e-05 DU -4.80336 0.0421629 DUDX -16019.3 -450.526 1279.4 PRESSURE: 762 -4720.78 -138.705 -124.376 -138.705 -4783.43 71.2858 -124.376 71.2858 -4405.66 GPRESSURE: 762 -4683.81 -133.527 -118.589 -133.718 -4736.01 66.8589 -120.321 59.4332 -4375.14 ENERGY: 762 2448.8091 3596.9640 5724.4525 12.2543 -87328.7321 1234.3400 0.0000 0.0000 0.0000 -74311.9122 0.0000 -74311.9122 -74311.9122 0.0000 -4636.6209 -4598.3192 329585.6008 -4636.6209 -4598.3192 LINE MINIMIZER BRACKET: DX 1.29427e-05 5.08923e-05 DU -0.00303701 0.0451999 DUDX -450.526 -99.8227 1279.4 PRESSURE: 763 -4720.99 -138.712 -124.422 -138.712 -4783.63 71.3064 -124.422 71.3064 -4405.97 GPRESSURE: 763 -4683.84 -133.564 -118.631 -133.765 -4735.99 66.8606 -120.37 59.4415 -4375.21 ENERGY: 763 2448.9082 3596.9882 5724.4472 12.2525 -87328.8562 1234.3467 0.0000 0.0000 0.0000 -74311.9134 0.0000 -74311.9134 -74311.9134 0.0000 -4636.8618 -4598.3462 329585.6008 -4636.8618 -4598.3462 LINE MINIMIZER BRACKET: DX 5.08923e-06 4.58031e-05 DU -0.00117586 0.0463758 DUDX -99.8227 38.1274 1279.4 PRESSURE: 764 -4720.97 -138.713 -124.415 -138.713 -4783.61 71.3009 -124.415 71.3009 -4405.93 GPRESSURE: 764 -4683.83 -133.562 -118.625 -133.762 -4735.99 66.8572 -120.363 59.4372 -4375.2 ENERGY: 764 2448.8983 3596.9858 5724.4478 12.2527 -87328.8432 1234.3460 0.0000 0.0000 0.0000 -74311.9127 0.0000 -74311.9127 -74311.9127 0.0000 -4636.8368 -4598.3426 329585.6008 -4636.8368 -4598.3426 LINE MINIMIZER BRACKET: DX 5.08923e-07 4.58031e-05 DU -0.000749774 0.0463758 DUDX 24.3289 38.1274 1279.4 PRESSURE: 765 -4720.99 -138.712 -124.422 -138.712 -4783.63 71.3064 -124.422 71.3064 -4405.97 GPRESSURE: 765 -4683.84 -133.564 -118.631 -133.765 -4735.99 66.8606 -120.37 59.4415 -4375.21 ENERGY: 765 2448.9082 3596.9882 5724.4472 12.2525 -87328.8563 1234.3467 0.0000 0.0000 0.0000 -74311.9134 0.0000 -74311.9134 -74311.9134 0.0000 -4636.8618 -4598.3462 329585.6008 -4636.8618 -4598.3462 LINE MINIMIZER REDUCING GRADIENT FROM 34296.1 TO 34.2961 PRESSURE: 766 -4715.9 -135.185 -117.237 -135.185 -4776.28 68.443 -117.237 68.443 -4387.42 GPRESSURE: 766 -4688.28 -133.307 -112.778 -134.026 -4741.75 65.3483 -113.629 60.0571 -4365.23 ENERGY: 766 2442.8098 3593.4794 5723.5854 12.1145 -87332.2451 1233.6455 0.0000 0.0000 0.0000 -74326.6105 0.0000 -74326.6105 -74326.6105 0.0000 -4626.5339 -4598.4208 329585.6008 -4626.5339 -4598.4208 PRESSURE: 767 -4714.51 -131.456 -109.823 -131.456 -4772.89 65.2171 -109.823 65.2171 -4373.68 GPRESSURE: 767 -4692.94 -132.919 -106.756 -134.148 -4747.71 63.6039 -106.749 60.4617 -4356.18 ENERGY: 767 2444.4534 3592.9191 5722.8374 12.0809 -87335.7505 1233.6040 0.0000 0.0000 0.0000 -74329.8556 0.0000 -74329.8556 -74329.8556 0.0000 -4620.3584 -4598.9434 329585.6008 -4620.3584 -4598.9434 PRESSURE: 768 -4722.79 -123.786 -94.3433 -123.786 -4778.32 57.6313 -94.3433 57.6313 -4360.82 GPRESSURE: 768 -4702.89 -132.131 -94.2125 -134.346 -4760.61 59.3868 -92.6044 60.5715 -4341.05 ENERGY: 768 2470.9176 3600.6223 5721.6777 12.3122 -87343.2743 1235.5090 0.0000 0.0000 0.0000 -74302.2356 0.0000 -74302.2356 -74302.2356 0.0000 -4620.6460 -4601.5147 329585.6008 -4620.6460 -4601.5147 LINE MINIMIZER BRACKET: DX 0.000596152 0.0011923 DU -3.24515 27.6201 DUDX -15114.8 4027.64 42222.1 PRESSURE: 769 -4714.49 -132.269 -111.419 -132.269 -4773.32 65.9067 -111.419 65.9067 -4376.21 GPRESSURE: 769 -4691.93 -133.014 -108.052 -134.137 -4746.46 63.9658 -108.226 60.3663 -4358.04 ENERGY: 769 2443.4566 3592.7917 5722.9870 12.0795 -87335.0083 1233.5575 0.0000 0.0000 0.0000 -74330.1360 0.0000 -74330.1360 -74330.1360 0.0000 -4621.3392 -4598.8093 329585.6008 -4621.3392 -4598.8093 LINE MINIMIZER BRACKET: DX 0.000469394 0.000126758 DU -3.52551 0.280364 DUDX -15114.8 -39.5327 4027.64 PRESSURE: 770 -4714.49 -132.187 -111.258 -132.187 -4773.25 65.839 -111.258 65.839 -4375.95 GPRESSURE: 770 -4692.04 -133.003 -107.921 -134.137 -4746.57 63.9299 -108.077 60.3771 -4357.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2443.5405 3592.7985 5722.9718 12.0794 -87335.0805 1233.5608 0.0000 0.0000 0.0000 -74330.1295 0.0000 -74330.1295 -74330.1295 0.0000 -4621.2305 -4598.8198 329585.6008 -4621.2305 -4598.8198 LINE MINIMIZER BRACKET: DX 0.000469394 1.26758e-05 DU -3.52551 0.00651458 DUDX -15114.8 -39.5327 367.269 PRESSURE: 771 -4714.49 -132.261 -111.402 -132.261 -4773.31 65.8999 -111.402 65.8999 -4376.19 GPRESSURE: 771 -4691.94 -133.013 -108.039 -134.137 -4746.47 63.9622 -108.211 60.3674 -4358.02 ENERGY: 771 2443.4648 3592.7923 5722.9854 12.0795 -87335.0135 1233.5578 0.0000 0.0000 0.0000 -74330.1336 0.0000 -74330.1336 -74330.1336 0.0000 -4621.3259 -4598.8082 329585.6008 -4621.3259 -4598.8082 LINE MINIMIZER BRACKET: DX 0.000469394 1.26758e-06 DU -3.52551 0.00236141 DUDX -15114.8 -39.5327 1.13182 LINE MINIMIZER REDUCING GRADIENT FROM 31408.4 TO 31.4084 PRESSURE: 772 -4689.96 -135.207 -110.742 -135.207 -4752.87 62.849 -110.742 62.849 -4376.12 GPRESSURE: 772 -4684.42 -135.849 -108.885 -135.424 -4746.54 65.1942 -106.618 61.6471 -4371.69 ENERGY: 772 2436.0111 3588.3575 5722.1064 12.2229 -87335.7862 1232.8045 0.0000 0.0000 0.0000 -74344.2838 0.0000 -74344.2838 -74344.2838 0.0000 -4606.3168 -4600.8837 329585.6008 -4606.3168 -4600.8837 PRESSURE: 773 -4668.84 -138.119 -110.218 -138.119 -4735.91 59.6558 -110.218 59.6558 -4379.88 GPRESSURE: 773 -4677.15 -138.721 -109.894 -136.773 -4746.78 66.3148 -105.175 62.8115 -4386.07 ENERGY: 773 2434.7680 3586.3390 5721.3083 12.4239 -87336.7283 1232.6427 0.0000 0.0000 0.0000 -74349.2464 0.0000 -74349.2464 -74349.2464 0.0000 -4594.8777 -4603.3316 329585.6008 -4594.8777 -4603.3316 PRESSURE: 774 -4637.15 -144.309 -109.45 -144.309 -4712.31 53.2542 -109.45 53.2542 -4398.58 GPRESSURE: 774 -4663.65 -145.043 -112.268 -140.13 -4747.63 68.6617 -102.621 65.2428 -4416.69 ENERGY: 774 2450.9259 3589.5581 5719.9547 13.0027 -87339.1040 1234.1073 0.0000 0.0000 0.0000 -74331.5553 0.0000 -74331.5553 -74331.5553 0.0000 -4582.6793 -4609.3203 329585.6008 -4582.6793 -4609.3203 LINE MINIMIZER BRACKET: DX 0.000597726 0.00119545 DU -4.96267 17.6912 DUDX -16031.5 -642.755 30195.1 PRESSURE: 775 -4665.01 -138.739 -110.12 -138.739 -4732.92 59.0284 -110.12 59.0284 -4381.03 GPRESSURE: 775 -4675.71 -139.341 -110.105 -137.094 -4746.83 66.5559 -104.893 63.0636 -4388.97 ENERGY: 775 2435.2648 3586.2255 5721.1583 12.4711 -87336.9099 1232.6816 0.0000 0.0000 0.0000 -74349.1087 0.0000 -74349.1087 -74349.1087 0.0000 -4592.9861 -4603.8349 329585.6008 -4592.9861 -4603.8349 LINE MINIMIZER BRACKET: DX 0.000597726 0.000119545 DU -4.96267 0.137782 DUDX -16031.5 -642.755 2436.96 PRESSURE: 776 -4668.17 -138.224 -110.201 -138.224 -4735.37 59.5532 -110.201 59.5532 -4380.09 GPRESSURE: 776 -4676.91 -138.827 -109.932 -136.825 -4746.79 66.368 -105.125 62.866 -4386.6 ENERGY: 776 2434.8387 3586.3116 5721.2812 12.4322 -87336.7727 1232.6479 0.0000 0.0000 0.0000 -74349.2611 0.0000 -74349.2611 -74349.2611 0.0000 -4594.5430 -4603.4347 329585.6008 -4594.5430 -4603.4347 LINE MINIMIZER BRACKET: DX 2.13998e-05 9.81453e-05 DU -0.0147053 0.152487 DUDX -642.755 -91.5109 2436.96 PRESSURE: 777 -4667.84 -138.278 -110.181 -138.278 -4735.12 59.5037 -110.181 59.5037 -4380.16 GPRESSURE: 777 -4676.78 -138.88 -109.938 -136.853 -4746.79 66.3899 -105.09 62.8892 -4386.82 ENERGY: 777 2434.8737 3586.3001 5721.2688 12.4360 -87336.7770 1232.6505 0.0000 0.0000 0.0000 -74349.2479 0.0000 -74349.2479 -74349.2479 0.0000 -4594.3722 -4603.4637 329585.6008 -4594.3722 -4603.4637 LINE MINIMIZER BRACKET: DX 2.13998e-05 9.81453e-06 DU -0.0147053 0.0132761 DUDX -642.755 -91.5109 161.296 PRESSURE: 778 -4668.13 -138.23 -110.2 -138.23 -4735.35 59.5482 -110.2 59.5482 -4380.1 GPRESSURE: 778 -4676.9 -138.833 -109.934 -136.828 -4746.79 66.3702 -105.123 62.8681 -4386.62 ENERGY: 778 2434.8421 3586.3104 5721.2799 12.4326 -87336.7730 1232.6481 0.0000 0.0000 0.0000 -74349.2598 0.0000 -74349.2598 -74349.2598 0.0000 -4594.5258 -4603.4375 329585.6008 -4594.5258 -4603.4375 LINE MINIMIZER BRACKET: DX 2.13998e-05 9.81453e-07 DU -0.0147053 0.00130927 DUDX -642.755 -91.5109 -66.2327 PRESSURE: 779 -4668.17 -138.224 -110.201 -138.224 -4735.37 59.5533 -110.201 59.5533 -4380.09 GPRESSURE: 779 -4676.91 -138.827 -109.932 -136.825 -4746.79 66.368 -105.125 62.866 -4386.6 ENERGY: 779 2434.8387 3586.3116 5721.2812 12.4322 -87336.7727 1232.6479 0.0000 0.0000 0.0000 -74349.2612 0.0000 -74349.2612 -74349.2612 0.0000 -4594.5430 -4603.4347 329585.6008 -4594.5430 -4603.4347 LINE MINIMIZER REDUCING GRADIENT FROM 34130.2 TO 34.1302 PRESSURE: 780 -4679.46 -139.2 -107.94 -139.2 -4737.57 55.4556 -107.94 55.4556 -4372.87 GPRESSURE: 780 -4680.81 -138.549 -107.551 -136.165 -4743.55 63.6229 -102.372 60.8057 -4368.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2436.5396 3586.1815 5720.4943 12.4453 -87350.8523 1231.9483 0.0000 0.0000 0.0000 -74363.2434 0.0000 -74363.2434 -74363.2434 0.0000 -4596.6337 -4597.6324 329585.6008 -4596.6337 -4597.6324 PRESSURE: 781 -4694.42 -140.127 -105.758 -140.127 -4743.11 51.4754 -105.758 51.4754 -4369.85 GPRESSURE: 781 -4685.26 -138.33 -105.3 -135.556 -4740.51 61.0393 -99.7491 58.9172 -4351.53 ENERGY: 781 2444.7119 3588.3666 5719.7860 12.5352 -87365.2262 1231.8499 0.0000 0.0000 0.0000 -74367.9764 0.0000 -74367.9764 -74367.9764 0.0000 -4602.4592 -4592.4354 329585.6008 -4602.4592 -4592.4354 PRESSURE: 782 -4735.62 -141.55 -101.467 -141.55 -4763.59 43.3147 -101.467 43.3147 -4375.62 GPRESSURE: 782 -4696.1 -137.768 -101.036 -134.236 -4734.43 55.8086 -94.7057 55.1091 -4319.85 ENERGY: 782 2480.5078 3599.6696 5718.6047 12.9384 -87394.5513 1233.4731 0.0000 0.0000 0.0000 -74349.3577 0.0000 -74349.3577 -74349.3577 0.0000 -4624.9452 -4583.4602 329585.6008 -4624.9452 -4583.4602 LINE MINIMIZER BRACKET: DX 0.000549108 0.00109822 DU -4.73304 18.6187 DUDX -17094 -47.842 34102.1 PRESSURE: 783 -4697.82 -140.306 -105.307 -140.306 -4744.57 50.6422 -105.307 50.6422 -4369.67 GPRESSURE: 783 -4686.19 -138.292 -104.84 -135.441 -4739.87 60.4907 -99.2141 58.5103 -4348.18 ENERGY: 783 2447.1237 3589.0812 5719.6538 12.5623 -87368.0929 1231.9028 0.0000 0.0000 0.0000 -74367.7692 0.0000 -74367.7692 -74367.7692 0.0000 -4604.0214 -4591.4173 329585.6008 -4604.0214 -4591.4173 LINE MINIMIZER BRACKET: DX 0.000549108 0.000109822 DU -4.73304 0.207234 DUDX -17094 -47.842 3363.27 PRESSURE: 784 -4694.72 -140.146 -105.714 -140.146 -4743.23 51.3817 -105.714 51.3817 -4369.8 GPRESSURE: 784 -4685.32 -138.328 -105.255 -135.544 -4740.42 60.9735 -99.6967 58.8659 -4351.18 ENERGY: 784 2444.9414 3588.4339 5719.7726 12.5378 -87365.4906 1231.8541 0.0000 0.0000 0.0000 -74367.9506 0.0000 -74367.9506 -74367.9506 0.0000 -4602.5832 -4592.3068 329585.6008 -4602.5832 -4592.3068 LINE MINIMIZER BRACKET: DX 0.000549108 1.09822e-05 DU -4.73304 0.0258172 DUDX -17094 -47.842 293.241 PRESSURE: 785 -4694.45 -140.128 -105.749 -140.128 -4743.12 51.4677 -105.749 51.4677 -4369.84 GPRESSURE: 785 -4685.27 -138.329 -105.291 -135.554 -4740.5 61.0344 -99.7398 58.9136 -4351.5 ENERGY: 785 2444.7348 3588.3733 5719.7847 12.5355 -87365.2519 1231.8504 0.0000 0.0000 0.0000 -74367.9733 0.0000 -74367.9733 -74367.9733 0.0000 -4602.4707 -4592.4216 329585.6008 -4602.4707 -4592.4216 LINE MINIMIZER BRACKET: DX 0.000549108 1.09822e-06 DU -4.73304 0.00316402 DUDX -17094 -47.842 -13.7348 PRESSURE: 786 -4694.42 -140.127 -105.758 -140.127 -4743.11 51.4754 -105.758 51.4754 -4369.85 GPRESSURE: 786 -4685.26 -138.33 -105.3 -135.556 -4740.51 61.0393 -99.7491 58.9172 -4351.53 ENERGY: 786 2444.7119 3588.3666 5719.7860 12.5352 -87365.2262 1231.8499 0.0000 0.0000 0.0000 -74367.9764 0.0000 -74367.9764 -74367.9764 0.0000 -4602.4592 -4592.4354 329585.6008 -4602.4592 -4592.4354 LINE MINIMIZER REDUCING GRADIENT FROM 35295.2 TO 35.2952 PRESSURE: 787 -4701.43 -140.947 -102.406 -140.947 -4754.53 47.7483 -102.406 47.7483 -4395.35 GPRESSURE: 787 -4682.82 -141.356 -103.477 -137.631 -4743.77 55.7611 -98.287 55.4135 -4361.76 ENERGY: 787 2446.1854 3589.7057 5719.2330 12.5142 -87382.5382 1232.2950 0.0000 0.0000 0.0000 -74382.6048 0.0000 -74382.6048 -74382.6048 0.0000 -4617.1029 -4596.1131 329585.6008 -4617.1029 -4596.1131 PRESSURE: 788 -4712.02 -141.743 -99.1507 -141.743 -4769.05 43.7673 -99.1507 43.7673 -4424.18 GPRESSURE: 788 -4680.78 -144.422 -101.769 -139.744 -4746.93 50.3506 -96.9204 51.7809 -4372.09 ENERGY: 788 2453.0005 3593.0822 5718.7571 12.5646 -87399.9704 1233.3476 0.0000 0.0000 0.0000 -74389.2183 0.0000 -74389.2183 -74389.2183 0.0000 -4635.0852 -4599.9297 329585.6008 -4635.0852 -4599.9297 PRESSURE: 789 -4743.86 -143.305 -92.7915 -143.305 -4807.71 35.64 -92.7915 35.64 -4492.51 GPRESSURE: 789 -4677.79 -150.749 -98.5636 -144.093 -4753.34 39.7171 -94.3458 44.757 -4393.72 ENERGY: 789 2482.7127 3605.9493 5718.0364 12.8821 -87435.4630 1237.3023 0.0000 0.0000 0.0000 -74378.5802 0.0000 -74378.5802 -74378.5802 0.0000 -4681.3609 -4608.2833 329585.6008 -4681.3609 -4608.2833 LINE MINIMIZER BRACKET: DX 0.000524671 0.00104934 DU -6.6135 10.6381 DUDX -20194.3 -5056.17 25360.6 PRESSURE: 790 -4716.39 -142.046 -98.1035 -142.046 -4774.69 42.4426 -98.1035 42.4426 -4434.69 GPRESSURE: 790 -4680.23 -145.497 -101.242 -140.493 -4748.09 48.5782 -96.5013 50.6037 -4375.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2456.4551 3594.6578 5718.6158 12.5974 -87405.8974 1233.8337 0.0000 0.0000 0.0000 -74389.7376 0.0000 -74389.7376 -74389.7376 0.0000 -4641.9254 -4601.3475 329585.6008 -4641.9254 -4601.3475 LINE MINIMIZER BRACKET: DX 0.000174596 0.000874746 DU -0.519313 11.1575 DUDX -5056.17 -9.33977 25360.6 LINE MINIMIZER REDUCING GRADIENT FROM 33405.8 TO 33.4058 PRESSURE: 791 -4694.12 -136.702 -93.4151 -136.702 -4763.58 47.3737 -93.4151 47.3737 -4416.44 GPRESSURE: 791 -4681.32 -140.974 -99.2229 -135.92 -4755.29 51.0664 -93.3584 53.1412 -4381.42 ENERGY: 791 2448.3622 3593.0070 5718.0488 12.5143 -87410.2810 1235.2371 0.0000 0.0000 0.0000 -74403.1116 0.0000 -74403.1116 -74403.1116 0.0000 -4624.7144 -4606.0125 329585.6008 -4624.7144 -4606.0125 PRESSURE: 792 -4675.15 -131.274 -88.7002 -131.274 -4755.61 52.0681 -88.7002 52.0681 -4401.53 GPRESSURE: 792 -4682.8 -136.482 -97.1686 -131.388 -4762.71 53.4083 -90.1714 55.5281 -4387.67 ENERGY: 792 2445.7782 3593.3828 5717.5537 12.4887 -87414.8691 1237.2031 0.0000 0.0000 0.0000 -74408.4626 0.0000 -74408.4626 -74408.4626 0.0000 -4610.7645 -4611.0589 329585.6008 -4610.7645 -4611.0589 PRESSURE: 793 -4647.53 -120.395 -78.912 -120.395 -4749.2 61.099 -78.912 61.099 -4381.52 GPRESSURE: 793 -4687.3 -127.81 -92.7055 -122.639 -4778.27 57.9891 -83.3835 60.203 -4401.59 ENERGY: 793 2457.1152 3600.2101 5716.7800 12.6086 -87424.7694 1242.8536 0.0000 0.0000 0.0000 -74395.2020 0.0000 -74395.2020 -74395.2020 0.0000 -4592.7479 -4622.3871 329585.6008 -4592.7479 -4622.3871 LINE MINIMIZER BRACKET: DX 0.000522386 0.00104477 DU -5.35109 13.2607 DUDX -18006.1 -2606.48 28211.9 PRESSURE: 794 -4671.81 -130.195 -87.7155 -130.195 -4754.41 53.0169 -87.7155 53.0169 -4398.89 GPRESSURE: 794 -4683.2 -135.603 -96.7174 -130.501 -4764.24 53.8965 -89.4894 56.0245 -4388.93 ENERGY: 794 2445.9219 3593.7010 5717.4633 12.4905 -87415.8164 1237.6644 0.0000 0.0000 0.0000 -74408.5752 0.0000 -74408.5752 -74408.5752 0.0000 -4608.3711 -4612.1200 329585.6008 -4608.3711 -4612.1200 LINE MINIMIZER BRACKET: DX 0.000104477 0.000940295 DU -0.112562 13.3732 DUDX -2606.48 473.851 28211.9 PRESSURE: 795 -4672.32 -130.358 -87.8654 -130.358 -4754.57 52.8539 -87.8654 52.8539 -4399.29 GPRESSURE: 795 -4683.14 -135.734 -96.786 -130.635 -4763.99 53.8031 -89.5929 55.9309 -4388.74 ENERGY: 795 2445.8858 3593.6472 5717.4769 12.4901 -87415.6684 1237.5925 0.0000 0.0000 0.0000 -74408.5760 0.0000 -74408.5760 -74408.5760 0.0000 -4608.7249 -4611.9540 329585.6008 -4608.7249 -4611.9540 LINE MINIMIZER BRACKET: DX 8.852e-05 1.59572e-05 DU -0.11336 0.000798145 DUDX -2606.48 3.29416 473.851 LINE MINIMIZER REDUCING GRADIENT FROM 33039.4 TO 33.0394 PRESSURE: 796 -4662.54 -135.636 -87.7915 -135.636 -4744.15 53.6974 -87.7915 53.6974 -4374.39 GPRESSURE: 796 -4692.27 -138.48 -97.1273 -133.34 -4767.67 53.7461 -90.7304 56.0113 -4390.49 ENERGY: 796 2437.6367 3591.6033 5716.8774 12.4895 -87417.3439 1237.6288 0.0000 0.0000 0.0000 -74421.1083 0.0000 -74421.1083 -74421.1083 0.0000 -4593.6942 -4616.8095 329585.6008 -4593.6942 -4616.8095 PRESSURE: 797 -4656.17 -140.834 -87.7172 -140.834 -4736.62 54.5303 -87.7172 54.5303 -4352.82 GPRESSURE: 797 -4702.15 -141.197 -97.5033 -136.008 -4771.56 53.7798 -91.9026 56.1898 -4392.95 ENERGY: 797 2435.6832 3591.2639 5716.3398 12.5579 -87419.2613 1238.1681 0.0000 0.0000 0.0000 -74425.2483 0.0000 -74425.2483 -74425.2483 0.0000 -4581.8714 -4622.2201 329585.6008 -4581.8714 -4622.2201 PRESSURE: 798 -4653.28 -151.582 -87.5799 -151.582 -4730.04 56.0296 -87.5799 56.0296 -4318.95 GPRESSURE: 798 -4723.76 -147.139 -98.3531 -141.854 -4779.82 53.9481 -94.3404 56.694 -4399.23 ENERGY: 798 2450.6519 3595.6987 5715.4457 12.8937 -87423.4797 1240.7863 0.0000 0.0000 0.0000 -74408.0034 0.0000 -74408.0034 -74408.0034 0.0000 -4567.4227 -4634.2699 329585.6008 -4567.4227 -4634.2699 LINE MINIMIZER BRACKET: DX 0.0005071 0.0010142 DU -4.14008 17.2449 DUDX -16373.7 291.246 33645.7 PRESSURE: 799 -4656.68 -140.313 -87.718 -140.313 -4737.28 54.4543 -87.718 54.4543 -4354.87 GPRESSURE: 799 -4701.15 -140.922 -97.4591 -135.738 -4771.2 53.7782 -91.7789 56.1773 -4392.71 ENERGY: 799 2435.5954 3591.2211 5716.3908 12.5480 -87419.0877 1238.0914 0.0000 0.0000 0.0000 -74425.2410 0.0000 -74425.2410 -74425.2410 0.0000 -4582.9435 -4621.6874 329585.6008 -4582.9435 -4621.6874 LINE MINIMIZER BRACKET: DX 5.071e-05 0.0010142 DU -0.00734466 17.2449 DUDX -1375.31 291.246 33645.7 PRESSURE: 800 -4656.32 -140.657 -87.7142 -140.657 -4736.84 54.5017 -87.7142 54.5017 -4353.51 GPRESSURE: 800 -4701.8 -141.101 -97.4853 -135.914 -4771.44 53.7759 -91.8577 56.1816 -4392.87 TIMING: 800 CPU: 8.44392, 0.00966598/step Wall: 8.44392, 0.009666/step, 0.008592 hours remaining, 3610.214844 MB of memory 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 2435.6469 3591.2477 5716.3567 12.5545 -87419.2000 1238.1419 0.0000 0.0000 0.0000 -74425.2521 0.0000 -74425.2521 -74425.2521 0.0000 -4582.2222 -4622.0378 329585.6008 -4582.2222 -4622.0378 LINE MINIMIZER BRACKET: DX 3.37762e-05 1.69338e-05 DU -0.0111007 0.00375607 DUDX -1375.31 -265.29 291.246 PRESSURE: 801 -4656.28 -140.71 -87.7125 -140.71 -4736.77 54.5043 -87.7125 54.5043 -4353.32 GPRESSURE: 801 -4701.89 -141.132 -97.4875 -135.944 -4771.47 53.7712 -91.8671 56.1785 -4392.89 ENERGY: 801 2435.6561 3591.2520 5716.3521 12.5554 -87419.2134 1238.1490 0.0000 0.0000 0.0000 -74425.2487 0.0000 -74425.2487 -74425.2487 0.0000 -4582.1224 -4622.0834 329585.6008 -4582.1224 -4622.0834 LINE MINIMIZER BRACKET: DX 3.37762e-05 4.61136e-06 DU -0.0111007 0.00337682 DUDX -1375.31 -265.29 -113.736 PRESSURE: 802 -4656.32 -140.657 -87.7142 -140.657 -4736.84 54.5017 -87.7142 54.5017 -4353.51 GPRESSURE: 802 -4701.8 -141.101 -97.4853 -135.914 -4771.44 53.7759 -91.8577 56.1816 -4392.87 ENERGY: 802 2435.6469 3591.2477 5716.3567 12.5545 -87419.2000 1238.1419 0.0000 0.0000 0.0000 -74425.2521 0.0000 -74425.2521 -74425.2521 0.0000 -4582.2222 -4622.0378 329585.6008 -4582.2222 -4622.0378 LINE MINIMIZER REDUCING GRADIENT FROM 35197.8 TO 35.1978 PRESSURE: 803 -4677.29 -141.773 -83.6921 -141.773 -4746.83 52.6982 -83.6921 52.6982 -4368.53 GPRESSURE: 803 -4709.42 -140.765 -91.3731 -134.834 -4769.26 52.1428 -87.3525 54.6101 -4397.99 ENERGY: 803 2435.8997 3589.8799 5715.6453 12.6819 -87431.5602 1238.6553 0.0000 0.0000 0.0000 -74438.7982 0.0000 -74438.7982 -74438.7982 0.0000 -4597.5491 -4625.5572 329585.6008 -4597.5491 -4625.5572 PRESSURE: 804 -4701.18 -142.697 -79.6372 -142.697 -4759.63 50.7759 -79.6372 50.7759 -4386.64 GPRESSURE: 804 -4717.21 -140.344 -85.2534 -133.639 -4767.15 50.4512 -82.8593 52.9775 -4403.5 ENERGY: 804 2440.5028 3590.3082 5715.0036 12.8690 -87444.0806 1239.6720 0.0000 0.0000 0.0000 -74445.7250 0.0000 -74445.7250 -74445.7250 0.0000 -4615.8160 -4629.2858 329585.6008 -4615.8160 -4629.2858 PRESSURE: 805 -4758.12 -144.026 -71.698 -144.026 -4793.89 46.7686 -71.698 46.7686 -4432.15 GPRESSURE: 805 -4733.58 -139.345 -73.2676 -131.012 -4763.42 47.07 -74.1525 49.7188 -4415.71 ENERGY: 805 2462.7931 3596.5631 5713.9268 13.4274 -87469.8152 1243.2554 0.0000 0.0000 0.0000 -74439.8494 0.0000 -74439.8494 -74439.8494 0.0000 -4661.3858 -4637.5689 329585.6008 -4661.3858 -4637.5689 LINE MINIMIZER BRACKET: DX 0.000479066 0.000958131 DU -6.92688 5.87563 DUDX -21471.9 -7706.94 19970.8 PRESSURE: 806 -4715.87 -143.147 -77.4138 -143.147 -4768.14 49.6385 -77.4138 49.6385 -4398.07 GPRESSURE: 806 -4721.72 -140.099 -81.8924 -132.948 -4766.18 49.4647 -80.409 52.0285 -4406.74 ENERGY: 806 2444.9548 3591.3263 5714.6762 12.9995 -87451.2086 1240.4600 0.0000 0.0000 0.0000 -74446.7918 0.0000 -74446.7918 -74446.7918 0.0000 -4627.3610 -4631.5465 329585.6008 -4627.3610 -4631.5465 LINE MINIMIZER BRACKET: DX 0.000266785 0.000691346 DU -1.06674 6.94237 DUDX -7706.94 -21.4092 19970.8 LINE MINIMIZER REDUCING GRADIENT FROM 35709.7 TO 35.7097 PRESSURE: 807 -4735.94 -143.443 -83.4928 -143.443 -4800.51 54.3663 -83.4928 54.3663 -4424.32 GPRESSURE: 807 -4721.76 -144.808 -88.247 -136.748 -4779.55 52.0831 -86.6222 54.2418 -4413.14 ENERGY: 807 2448.3607 3589.4637 5713.9753 13.0396 -87466.2680 1241.0967 0.0000 0.0000 0.0000 -74460.3320 0.0000 -74460.3320 -74460.3320 0.0000 -4653.5893 -4638.1501 329585.6008 -4653.5893 -4638.1501 PRESSURE: 808 -4758.7 -143.803 -89.5379 -143.803 -4835.58 58.9437 -89.5379 58.9437 -4453.5 GPRESSURE: 808 -4721.75 -149.674 -94.5603 -140.712 -4792.82 54.6003 -92.7853 56.3478 -4419.73 ENERGY: 808 2455.7410 3589.3256 5713.3370 13.1179 -87481.3729 1242.2176 0.0000 0.0000 0.0000 -74467.6339 0.0000 -74467.6339 -74467.6339 0.0000 -4682.5961 -4644.7669 329585.6008 -4682.5961 -4644.7669 PRESSURE: 809 -4812.91 -144.485 -101.413 -144.485 -4914.7 67.8388 -101.413 67.8388 -4521.36 GPRESSURE: 809 -4722.21 -159.676 -106.936 -148.92 -4819.89 59.5374 -104.881 60.4346 -4434.15 ENERGY: 809 2482.4772 3594.2239 5712.2483 13.3900 -87512.3622 1245.9611 0.0000 0.0000 0.0000 -74464.0617 0.0000 -74464.0617 -74464.0617 0.0000 -4749.6585 -4658.7506 329585.6008 -4749.6585 -4658.7506 LINE MINIMIZER BRACKET: DX 0.000463033 0.000926065 DU -7.30184 3.57215 DUDX -22605.8 -9451.2 17044.4 PRESSURE: 810 -4776.59 -144.077 -93.805 -144.077 -4862.29 62.1318 -93.805 62.1318 -4476.14 GPRESSURE: 810 -4721.8 -153.217 -99.0125 -143.612 -4802.34 56.356 -97.1373 57.8086 -4424.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2463.4023 3590.2748 5712.9218 13.1968 -87492.2365 1243.3142 0.0000 0.0000 0.0000 -74469.1266 0.0000 -74469.1266 -74469.1266 0.0000 -4705.0050 -4649.5977 329585.6008 -4705.0050 -4649.5977 LINE MINIMIZER BRACKET: DX 0.000328828 0.000597238 DU -1.49276 5.06491 DUDX -9451.2 -73.4504 17044.4 PRESSURE: 811 -4780.02 -144.13 -94.5752 -144.13 -4867.32 62.6869 -94.5752 62.6869 -4480.42 GPRESSURE: 811 -4721.85 -153.867 -99.8159 -144.146 -4804.1 56.6552 -97.9213 58.0517 -4425.56 ENERGY: 811 2465.0100 3590.5406 5712.8497 13.2133 -87494.2356 1243.5405 0.0000 0.0000 0.0000 -74469.0815 0.0000 -74469.0815 -74469.0815 0.0000 -4709.2521 -4650.5021 329585.6008 -4709.2521 -4650.5021 LINE MINIMIZER BRACKET: DX 0.000328828 5.97238e-05 DU -1.49276 0.0451426 DUDX -9451.2 -73.4504 1633.49 PRESSURE: 812 -4776.93 -144.078 -93.8884 -144.078 -4862.79 62.1935 -93.8884 62.1935 -4476.56 GPRESSURE: 812 -4721.81 -153.277 -99.0996 -143.661 -4802.51 56.3918 -97.2215 57.839 -4424.73 ENERGY: 812 2463.5601 3590.3001 5712.9145 13.1985 -87492.4346 1243.3364 0.0000 0.0000 0.0000 -74469.1250 0.0000 -74469.1250 -74469.1250 0.0000 -4705.4255 -4649.6857 329585.6008 -4705.4255 -4649.6857 LINE MINIMIZER BRACKET: DX 0.000328828 5.97238e-06 DU -1.49276 0.00162181 DUDX -9451.2 -73.4504 97.1309 PRESSURE: 813 -4776.62 -144.077 -93.8178 -144.077 -4862.34 62.1377 -93.8178 62.1377 -4476.18 GPRESSURE: 813 -4721.8 -153.223 -99.0256 -143.617 -4802.36 56.3593 -97.15 57.8111 -4424.65 ENERGY: 813 2463.4191 3590.2775 5712.9210 13.1970 -87492.2533 1243.3165 0.0000 0.0000 0.0000 -74469.1221 0.0000 -74469.1221 -74469.1221 0.0000 -4705.0446 -4649.6020 329585.6008 -4705.0446 -4649.6020 LINE MINIMIZER BRACKET: DX 0.000328828 6.35756e-07 DU -1.49276 0.00449985 DUDX -9451.2 -73.4504 -55.2866 PRESSURE: 814 -4776.59 -144.077 -93.805 -144.077 -4862.29 62.1318 -93.805 62.1318 -4476.14 GPRESSURE: 814 -4721.8 -153.217 -99.0125 -143.612 -4802.34 56.356 -97.1373 57.8086 -4424.65 ENERGY: 814 2463.4023 3590.2748 5712.9218 13.1968 -87492.2365 1243.3142 0.0000 0.0000 0.0000 -74469.1266 0.0000 -74469.1266 -74469.1266 0.0000 -4705.0050 -4649.5977 329585.6008 -4705.0050 -4649.5977 LINE MINIMIZER REDUCING GRADIENT FROM 30118.8 TO 30.1188 PRESSURE: 815 -4767.63 -145.295 -92.1228 -145.295 -4842.16 67.3532 -92.1228 67.3532 -4448.32 GPRESSURE: 815 -4729.21 -155.5 -96.4819 -145.052 -4796.8 57.8707 -95.3183 59.9666 -4410.17 ENERGY: 815 2456.4555 3587.0051 5712.4017 13.0864 -87492.9344 1242.7403 0.0000 0.0000 0.0000 -74481.2454 0.0000 -74481.2454 -74481.2454 0.0000 -4686.0364 -4645.3935 329585.6008 -4686.0364 -4645.3935 PRESSURE: 816 -4761.3 -146.544 -90.4154 -146.544 -4824.7 72.4673 -90.4154 72.4673 -4423.1 GPRESSURE: 816 -4736.91 -157.944 -93.9787 -146.647 -4791.54 59.3226 -93.534 62.0629 -4396.1 ENERGY: 816 2453.1615 3585.0574 5711.9463 13.0497 -87493.8950 1242.5363 0.0000 0.0000 0.0000 -74488.1439 0.0000 -74488.1439 -74488.1439 0.0000 -4669.6988 -4641.5174 329585.6008 -4669.6988 -4641.5174 PRESSURE: 817 -4755.95 -149.035 -86.9777 -149.035 -4797.17 82.6487 -86.9777 82.6487 -4379.89 GPRESSURE: 817 -4752.64 -163.197 -89.1207 -150.198 -4781.26 62.3019 -90.0727 66.326 -4368.64 ENERGY: 817 2457.5017 3585.1393 5711.2277 13.1982 -87496.1356 1243.2739 0.0000 0.0000 0.0000 -74485.7948 0.0000 -74485.7948 -74485.7948 0.0000 -4644.3348 -4634.1794 329585.6008 -4644.3348 -4634.1794 LINE MINIMIZER BRACKET: DX 0.00049037 0.000980739 DU -6.89843 2.34902 DUDX -19284.9 -8446.97 13266.4 PRESSURE: 818 -4758.05 -147.537 -89.1426 -147.537 -4812.81 76.4732 -89.1426 76.4732 -4405.14 GPRESSURE: 818 -4742.97 -159.953 -92.1274 -147.993 -4787.51 60.5002 -92.2255 63.7426 -4385.32 ENERGY: 818 2453.1215 3584.4580 5711.6360 13.0722 -87494.7219 1242.6393 0.0000 0.0000 0.0000 -74489.7949 0.0000 -74489.7949 -74489.7949 0.0000 -4658.6675 -4638.6003 329585.6008 -4658.6675 -4638.6003 LINE MINIMIZER BRACKET: DX 0.000382041 0.000598698 DU -1.65104 4.00006 DUDX -8446.97 4.31429 13266.4 LINE MINIMIZER REDUCING GRADIENT FROM 39756 TO 39.756 PRESSURE: 819 -4740.43 -148.25 -93.643 -148.25 -4801.05 77.0532 -93.643 77.0532 -4402.81 GPRESSURE: 819 -4735.78 -158.495 -92.6387 -146.681 -4788.52 60.8952 -94.0287 65.1495 -4394.48 ENERGY: 819 2445.9439 3582.7032 5711.1371 13.1271 -87498.2573 1242.4693 0.0000 0.0000 0.0000 -74502.8767 0.0000 -74502.8767 -74502.8767 0.0000 -4648.0985 -4639.5945 329585.6008 -4648.0985 -4639.5945 PRESSURE: 820 -4725.91 -148.967 -98.3407 -148.967 -4792.34 77.7599 -98.3407 77.7599 -4403.83 GPRESSURE: 820 -4728.89 -157.185 -93.3556 -145.501 -4789.8 61.4524 -96.0187 66.7168 -4404.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2443.6003 3582.4577 5710.6880 13.2368 -87502.0053 1242.7773 0.0000 0.0000 0.0000 -74509.2453 0.0000 -74509.2453 -74509.2453 0.0000 -4640.6922 -4640.9520 329585.6008 -4640.6922 -4640.9520 PRESSURE: 821 -4706.62 -150.795 -107.69 -150.795 -4783.91 79.6201 -107.69 79.6201 -4415.93 GPRESSURE: 821 -4716.48 -155.39 -94.755 -143.942 -4793.03 63.1092 -99.9604 70.3865 -4425.09 ENERGY: 821 2453.4609 3586.4882 5709.9378 13.6232 -87510.2868 1244.8920 0.0000 0.0000 0.0000 -74501.8846 0.0000 -74501.8846 -74501.8846 0.0000 -4635.4884 -4644.8642 329585.6008 -4635.4884 -4644.8642 LINE MINIMIZER BRACKET: DX 0.000413822 0.000827644 DU -6.36858 7.36069 DUDX -23587.8 -7362.83 25299.2 PRESSURE: 822 -4720.44 -149.308 -100.469 -149.308 -4789.45 78.123 -100.469 78.123 -4405.48 GPRESSURE: 822 -4725.95 -156.655 -93.6828 -145.031 -4790.53 61.7573 -96.924 67.4757 -4408.8 ENERGY: 822 2444.1321 3582.8426 5710.5009 13.3047 -87503.8417 1243.0782 0.0000 0.0000 0.0000 -74509.9832 0.0000 -74509.9832 -74509.9832 0.0000 -4638.4560 -4641.7617 329585.6008 -4638.4560 -4641.7617 LINE MINIMIZER BRACKET: DX 0.000187428 0.000640216 DU -0.737918 8.09861 DUDX -7362.83 7.26514 25299.2 LINE MINIMIZER REDUCING GRADIENT FROM 44812.5 TO 44.8125 PRESSURE: 823 -4734.92 -155.745 -101.461 -155.745 -4801.96 78.9564 -101.461 78.9564 -4407.81 GPRESSURE: 823 -4727.72 -161.937 -93.0641 -152.255 -4797.26 65.3574 -97.2772 71.0695 -4407.53 ENERGY: 823 2444.5742 3582.6648 5709.8393 13.3155 -87519.0541 1244.1978 0.0000 0.0000 0.0000 -74524.4625 0.0000 -74524.4625 -74524.4625 0.0000 -4648.2333 -4644.1731 329585.6008 -4648.2333 -4644.1731 PRESSURE: 824 -4752.99 -162.352 -102.375 -162.352 -4817.94 79.7429 -102.375 79.7429 -4413.6 GPRESSURE: 824 -4729.83 -167.488 -92.3873 -159.754 -4804.21 68.9728 -97.5745 74.6716 -4406.53 ENERGY: 824 2448.9594 3583.9905 5709.2369 13.3640 -87534.6067 1245.8534 0.0000 0.0000 0.0000 -74533.2025 0.0000 -74533.2025 -74533.2025 0.0000 -4661.5098 -4646.8572 329585.6008 -4661.5098 -4646.8572 PRESSURE: 825 -4799.08 -175.361 -104.135 -175.361 -4860.04 81.0931 -104.135 81.0931 -4435.06 GPRESSURE: 825 -4734.23 -178.68 -91.0509 -174.856 -4818.54 76.1375 -98.1947 81.7951 -4404.79 ENERGY: 825 2469.6333 3591.1453 5708.2118 13.5731 -87566.3707 1250.8611 0.0000 0.0000 0.0000 -74532.9461 0.0000 -74532.9461 -74532.9461 0.0000 -4698.0613 -4652.5174 329585.6008 -4698.0613 -4652.5174 LINE MINIMIZER BRACKET: DX 0.000387865 0.000775729 DU -8.73999 0.256403 DUDX -29850.4 -14798.9 15636.2 PRESSURE: 826 -4773.86 -168.726 -103.285 -168.726 -4836.93 80.4203 -103.285 80.4203 -4422.43 GPRESSURE: 826 -4731.94 -172.93 -91.7672 -167.104 -4811.24 72.4693 -97.913 78.1493 -4405.61 ENERGY: 826 2457.0803 3586.7401 5708.7054 13.4477 -87550.0455 1248.0121 0.0000 0.0000 0.0000 -74536.0599 0.0000 -74536.0599 -74536.0599 0.0000 -4677.7432 -4649.5997 329585.6008 -4677.7432 -4649.5997 LINE MINIMIZER BRACKET: DX 0.000379391 0.000396338 DU -2.85738 3.11378 DUDX -14798.9 25.0342 15636.2 LINE MINIMIZER REDUCING GRADIENT FROM 37105.3 TO 37.1053 PRESSURE: 827 -4774.07 -165.404 -101.605 -165.404 -4839.01 76.932 -101.605 76.932 -4426.68 GPRESSURE: 827 -4728.39 -169.83 -92.8717 -164.674 -4811.78 69.0974 -97.881 74.0157 -4407.88 ENERGY: 827 2457.0042 3586.2298 5707.9932 13.3488 -87561.7398 1248.0745 0.0000 0.0000 0.0000 -74549.0892 0.0000 -74549.0892 -74549.0892 0.0000 -4679.9200 -4649.3497 329585.6008 -4679.9200 -4649.3497 PRESSURE: 828 -4776.96 -161.96 -99.9556 -161.96 -4843.95 73.448 -99.9556 73.448 -4433.84 GPRESSURE: 828 -4724.9 -166.727 -93.9939 -162.232 -4812.49 65.7522 -97.8536 69.9017 -4410.48 ENERGY: 828 2460.3250 3587.0242 5707.3314 13.2915 -87573.6326 1248.5903 0.0000 0.0000 0.0000 -74557.0702 0.0000 -74557.0702 -74557.0702 0.0000 -4684.9190 -4649.2901 329585.6008 -4684.9190 -4649.2901 PRESSURE: 829 -4790.82 -155.213 -96.6379 -155.213 -4862.44 66.4594 -96.6379 66.4594 -4456.45 GPRESSURE: 829 -4718.07 -161.006 -96.1828 -157.8 -4814.44 59.0738 -97.7419 61.6841 -4416.23 ENERGY: 829 2477.1679 3592.5287 5706.1616 13.2993 -87597.9370 1251.0492 0.0000 0.0000 0.0000 -74557.7304 0.0000 -74557.7304 -74557.7304 0.0000 -4703.2367 -4649.5757 329585.6008 -4703.2367 -4649.5757 PRESSURE: 830 -4850.57 -141.631 -89.5499 -141.631 -4933.12 52.2844 -89.5499 52.2844 -4535.84 GPRESSURE: 830 -4704.6 -150.848 -99.9034 -150.056 -4819.64 45.6545 -96.7798 45.1739 -4430.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2551.8997 3619.2122 5704.4543 13.7914 -87649.0527 1262.2324 0.0000 0.0000 0.0000 -74497.4627 0.0000 -74497.4627 -74497.4627 0.0000 -4773.1760 -4651.6795 329585.6008 -4773.1760 -4651.6795 LINE MINIMIZER BRACKET: DX 0.000838149 0.0016763 DU -0.660256 60.2677 DUDX -13009.7 11287.4 60839.6 PRESSURE: 831 -4782.99 -158.426 -98.2479 -158.426 -4852.36 69.7023 -98.2479 69.7023 -4444.45 GPRESSURE: 831 -4721.22 -163.68 -95.2245 -159.883 -4813.43 62.1642 -97.8691 65.4945 -4413.39 ENERGY: 831 2467.6012 3589.3060 5706.6826 13.2755 -87586.4610 1249.6569 0.0000 0.0000 0.0000 -74559.9388 0.0000 -74559.9388 -74559.9388 0.0000 -4693.2647 -4649.3462 329585.6008 -4693.2647 -4649.3462 LINE MINIMIZER BRACKET: DX 0.000446414 0.000391735 DU -2.86864 2.20838 DUDX -13009.7 -99.3979 11287.4 PRESSURE: 832 -4783.68 -158.088 -98.083 -158.088 -4853.24 69.3827 -98.083 69.3827 -4445.56 GPRESSURE: 832 -4720.91 -163.394 -95.3171 -159.655 -4813.5 61.8591 -97.8529 65.1161 -4413.69 ENERGY: 832 2468.4240 3589.5769 5706.6285 13.2763 -87587.6043 1249.7766 0.0000 0.0000 0.0000 -74559.9220 0.0000 -74559.9220 -74559.9220 0.0000 -4694.1564 -4649.3676 329585.6008 -4694.1564 -4649.3676 LINE MINIMIZER BRACKET: DX 0.000446414 3.91735e-05 DU -2.86864 0.0167517 DUDX -13009.7 -99.3979 1036.4 PRESSURE: 833 -4783.05 -158.39 -98.2262 -158.39 -4852.45 69.6732 -98.2262 69.6732 -4444.55 GPRESSURE: 833 -4721.18 -163.649 -95.2281 -159.858 -4813.44 62.1365 -97.863 65.4592 -4413.41 ENERGY: 833 2467.6822 3589.3326 5706.6772 13.2756 -87586.5731 1249.6687 0.0000 0.0000 0.0000 -74559.9370 0.0000 -74559.9370 -74559.9370 0.0000 -4693.3502 -4649.3459 329585.6008 -4693.3502 -4649.3459 LINE MINIMIZER BRACKET: DX 0.000446414 3.91735e-06 DU -2.86864 0.00183252 DUDX -13009.7 -99.3979 14.082 LINE MINIMIZER REDUCING GRADIENT FROM 42064 TO 42.064 PRESSURE: 834 -4762.14 -171.577 -93.6721 -171.577 -4817.63 66.4269 -93.6721 66.4269 -4420.31 GPRESSURE: 834 -4734.56 -171.211 -94.7493 -167.634 -4809.97 61.2069 -93.8454 63.3428 -4413.19 ENERGY: 834 2457.9069 3586.5876 5705.1099 13.0225 -87593.1923 1250.0284 0.0000 0.0000 0.0000 -74580.5369 0.0000 -74580.5369 -74580.5369 0.0000 -4666.6966 -4652.5736 329585.6008 -4666.6966 -4652.5736 PRESSURE: 835 -4753.1 -184.905 -88.8015 -184.905 -4795.07 63.3436 -88.8015 63.3436 -4409.15 GPRESSURE: 835 -4748.33 -179.256 -94.0594 -175.844 -4806.73 60.6732 -89.569 61.6673 -4414.68 ENERGY: 835 2464.5511 3589.3924 5703.7628 12.9023 -87600.5741 1252.4521 0.0000 0.0000 0.0000 -74577.5133 0.0000 -74577.5133 -74577.5133 0.0000 -4652.4380 -4656.5790 329585.6008 -4652.4380 -4656.5790 LINE MINIMIZER BRACKET: DX 0.000767828 0.000767828 DU -20.5999 3.02358 DUDX -42064 -11489.7 19293.3 PRESSURE: 836 -4757.36 -176.481 -91.9305 -176.481 -4807.76 65.2662 -91.9305 65.2662 -4414.74 GPRESSURE: 836 -4739.61 -174.112 -94.5524 -170.598 -4808.7 60.9622 -92.3151 62.6784 -4413.66 ENERGY: 836 2458.4630 3586.9830 5704.5823 12.9619 -87595.8581 1250.6812 0.0000 0.0000 0.0000 -74582.1867 0.0000 -74582.1867 -74582.1867 0.0000 -4659.9537 -4653.9898 329585.6008 -4659.9537 -4653.9898 LINE MINIMIZER BRACKET: DX 0.000285921 0.000481907 DU -1.64979 4.67337 DUDX -11489.7 -57.9714 19293.3 PRESSURE: 837 -4756.7 -177.319 -91.6215 -177.319 -4806.27 65.0614 -91.6215 65.0614 -4413.92 GPRESSURE: 837 -4740.45 -174.617 -94.5044 -171.114 -4808.5 60.9139 -92.0443 62.5599 -4413.7 ENERGY: 837 2458.7808 3587.1254 5704.4965 12.9535 -87596.2988 1250.8200 0.0000 0.0000 0.0000 -74582.1226 0.0000 -74582.1226 -74582.1226 0.0000 -4658.9637 -4654.2164 329585.6008 -4658.9637 -4654.2164 LINE MINIMIZER BRACKET: DX 0.000285921 4.81907e-05 DU -1.64979 0.0640765 DUDX -11489.7 -57.9714 1872.48 PRESSURE: 838 -4757.28 -176.567 -91.8927 -176.567 -4807.6 65.2427 -91.8927 65.2427 -4414.64 GPRESSURE: 838 -4739.68 -174.166 -94.5403 -170.651 -4808.67 60.9543 -92.281 62.6644 -4413.65 ENERGY: 838 2458.4919 3586.9962 5704.5737 12.9610 -87595.8950 1250.6947 0.0000 0.0000 0.0000 -74582.1774 0.0000 -74582.1774 -74582.1774 0.0000 -4659.8443 -4654.0036 329585.6008 -4659.8443 -4654.0036 LINE MINIMIZER BRACKET: DX 0.000285921 4.81907e-06 DU -1.64979 0.0092581 DUDX -11489.7 -57.9714 134.836 PRESSURE: 839 -4757.35 -176.491 -91.927 -176.491 -4807.74 65.2626 -91.927 65.2626 -4414.73 GPRESSURE: 839 -4739.62 -174.119 -94.5514 -170.604 -4808.7 60.9599 -92.3121 62.6755 -4413.66 ENERGY: 839 2458.4659 3586.9843 5704.5815 12.9618 -87595.8610 1250.6826 0.0000 0.0000 0.0000 -74582.1850 0.0000 -74582.1850 -74582.1850 0.0000 -4659.9418 -4653.9903 329585.6008 -4659.9418 -4653.9903 LINE MINIMIZER BRACKET: DX 0.000285921 4.81907e-07 DU -1.64979 0.00167922 DUDX -11489.7 -57.9714 -38.6773 PRESSURE: 840 -4757.36 -176.481 -91.9305 -176.481 -4807.76 65.2662 -91.9305 65.2662 -4414.74 GPRESSURE: 840 -4739.61 -174.112 -94.5524 -170.598 -4808.7 60.9622 -92.3151 62.6784 -4413.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2458.4630 3586.9830 5704.5823 12.9619 -87595.8581 1250.6812 0.0000 0.0000 0.0000 -74582.1867 0.0000 -74582.1867 -74582.1867 0.0000 -4659.9537 -4653.9898 329585.6008 -4659.9537 -4653.9898 LINE MINIMIZER REDUCING GRADIENT FROM 42600.6 TO 42.6006 PRESSURE: 841 -4732.98 -176.385 -90.011 -176.385 -4796.51 63.7572 -90.011 63.7572 -4395.95 GPRESSURE: 841 -4731.96 -171.359 -94.3595 -168.485 -4810.49 64.1617 -91.5733 65.1082 -4409.21 ENERGY: 841 2450.9483 3584.7664 5703.8557 12.7387 -87597.5886 1250.1419 0.0000 0.0000 0.0000 -74595.1375 0.0000 -74595.1375 -74595.1375 0.0000 -4641.8106 -4650.5550 329585.6008 -4641.8106 -4650.5550 PRESSURE: 842 -4711.56 -176.215 -88.1384 -176.215 -4788.57 62.2507 -88.1384 62.2507 -4380.53 GPRESSURE: 842 -4724.38 -168.628 -94.2536 -166.406 -4812.55 67.4345 -90.92 67.607 -4405.17 ENERGY: 842 2447.6457 3584.1013 5703.1849 12.5507 -87599.5341 1250.1063 0.0000 0.0000 0.0000 -74601.9452 0.0000 -74601.9452 -74601.9452 0.0000 -4626.8877 -4647.3682 329585.6008 -4626.8877 -4647.3682 PRESSURE: 843 -4677.44 -176.157 -84.4048 -176.157 -4782.74 59.0615 -84.4048 59.0615 -4359.79 GPRESSURE: 843 -4709.24 -163.719 -94.1619 -162.841 -4817.49 73.9822 -89.738 72.6329 -4398.28 ENERGY: 843 2453.6993 3587.4235 5702.0108 12.2787 -87604.0848 1251.6200 0.0000 0.0000 0.0000 -74597.0525 0.0000 -74597.0525 -74597.0525 0.0000 -4606.6545 -4641.6691 329585.6008 -4606.6545 -4641.6691 LINE MINIMIZER BRACKET: DX 0.00037705 0.0007541 DU -6.8077 4.89275 DUDX -26309.9 -9967.82 22928.3 PRESSURE: 844 -4700.08 -176.147 -87.0169 -176.147 -4785.43 61.3403 -87.0169 61.3403 -4372.84 GPRESSURE: 844 -4719.87 -167.048 -94.2215 -165.228 -4813.98 69.4435 -90.5544 69.156 -4402.93 ENERGY: 844 2447.6955 3584.4527 5702.8057 12.4538 -87600.8536 1250.3372 0.0000 0.0000 0.0000 -74603.1088 0.0000 -74603.1088 -74603.1088 0.0000 -4619.4503 -4645.5932 329585.6008 -4619.4503 -4645.5932 LINE MINIMIZER BRACKET: DX 0.000228388 0.000525711 DU -1.16356 6.05632 DUDX -9967.82 -38.4014 22928.3 LINE MINIMIZER REDUCING GRADIENT FROM 32738.7 TO 32.7387 PRESSURE: 845 -4714.94 -178.355 -90.277 -178.355 -4797.42 63.8767 -90.277 63.8767 -4387.27 GPRESSURE: 845 -4726.44 -170.868 -96.923 -169.244 -4813.93 74.3843 -92.6265 72.4856 -4406.41 ENERGY: 845 2448.1450 3584.3200 5702.3140 12.3113 -87610.9090 1249.2202 0.0000 0.0000 0.0000 -74614.5984 0.0000 -74614.5984 -74614.5984 0.0000 -4633.2074 -4648.9308 329585.6008 -4633.2074 -4648.9308 PRESSURE: 846 -4732.16 -180.479 -93.502 -180.479 -4811.76 66.3776 -93.502 66.3776 -4404.33 GPRESSURE: 846 -4733.15 -174.699 -99.5544 -173.289 -4813.88 79.3697 -94.6349 75.8523 -4410.22 ENERGY: 846 2451.5575 3585.4662 5701.8699 12.1988 -87621.0956 1248.4654 0.0000 0.0000 0.0000 -74621.5379 0.0000 -74621.5379 -74621.5379 0.0000 -4649.4181 -4652.4187 329585.6008 -4649.4181 -4652.4187 PRESSURE: 847 -4773.63 -184.419 -100.027 -184.419 -4848.15 70.9501 -100.027 70.9501 -4446.32 GPRESSURE: 847 -4746.84 -182.31 -104.762 -181.388 -4814.4 89.1499 -98.6032 82.3858 -4418.74 ENERGY: 847 2467.2934 3591.5987 5701.1253 12.0630 -87642.0372 1248.0863 0.0000 0.0000 0.0000 -74621.8705 0.0000 -74621.8705 -74621.8705 0.0000 -4689.3674 -4659.9939 329585.6008 -4689.3674 -4659.9939 PRESSURE: 848 -4882.63 -191.739 -113.248 -191.739 -4950.97 79.4164 -113.248 79.4164 -4561.32 GPRESSURE: 848 -4773.22 -198.059 -114.806 -198.321 -4817.13 108.967 -106.275 95.6992 -4438.86 ENERGY: 848 2534.6843 3619.2542 5700.2191 12.1470 -87685.5293 1252.2006 0.0000 0.0000 0.0000 -74567.0242 0.0000 -74567.0242 -74567.0242 0.0000 -4798.3037 -4676.4014 329585.6008 -4798.3037 -4676.4014 LINE MINIMIZER BRACKET: DX 0.000841933 0.00168387 DU -0.332671 54.8463 DUDX -11201.3 10513.1 54699.4 PRESSURE: 849 -4752.59 -182.522 -96.9173 -182.522 -4829.39 68.8129 -96.9173 68.8129 -4424.85 GPRESSURE: 849 -4740.3 -178.595 -102.311 -177.434 -4814.11 84.4663 -96.7419 79.2624 -4414.56 ENERGY: 849 2458.2248 3588.0040 5701.4601 12.1136 -87631.9172 1248.0769 0.0000 0.0000 0.0000 -74624.0378 0.0000 -74624.0378 -74624.0378 0.0000 -4668.9439 -4656.3249 329585.6008 -4668.9439 -4656.3249 LINE MINIMIZER BRACKET: DX 0.000436215 0.000405718 DU -2.49993 2.16726 DUDX -11201.3 23.885 10513.1 LINE MINIMIZER REDUCING GRADIENT FROM 31740.2 TO 31.7402 PRESSURE: 850 -4782.96 -168.862 -92.5478 -168.862 -4869.18 74.6926 -92.5478 74.6926 -4455.67 GPRESSURE: 850 -4752.67 -168.273 -97.1983 -167.976 -4834.86 84.4958 -92.3584 78.1896 -4417.58 TIMING: 850 CPU: 8.93083, 0.00973814/step Wall: 8.93083, 0.00973814/step, 0.00852087 hours remaining, 3610.214844 MB of memory 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 2460.5925 3589.1060 5700.6751 12.2324 -87651.0521 1246.0109 0.0000 0.0000 0.0000 -74642.4353 0.0000 -74642.4353 -74642.4353 0.0000 -4702.6045 -4668.3685 329585.6008 -4702.6045 -4668.3685 PRESSURE: 851 -4822.72 -154.933 -88.3447 -154.933 -4918.08 80.6813 -88.3447 80.6813 -4496.17 GPRESSURE: 851 -4765.97 -157.86 -92.3969 -158.503 -4855.88 84.8693 -88.2809 77.3992 -4421.5 ENERGY: 851 2473.3958 3594.3352 5700.0849 12.5130 -87670.8758 1245.2931 0.0000 0.0000 0.0000 -74645.2538 0.0000 -74645.2538 -74645.2538 0.0000 -4745.6538 -4681.1196 329585.6008 -4745.6538 -4681.1196 PRESSURE: 852 -4929.28 -126.686 -80.5812 -126.686 -5042.99 92.4368 -80.5812 92.4368 -4604.92 GPRESSURE: 852 -4794.2 -137.164 -83.8433 -139.941 -4898.51 86.0901 -81.159 76.1991 -4430.76 ENERGY: 852 2530.5708 3617.1676 5699.4681 13.5633 -87712.0934 1248.2242 0.0000 0.0000 0.0000 -74603.0994 0.0000 -74603.0994 -74603.0994 0.0000 -4859.0633 -4707.8232 329585.6008 -4859.0633 -4707.8232 LINE MINIMIZER BRACKET: DX 0.000828672 0.00165734 DU -2.81855 42.1544 DUDX -12838.3 6192.93 44844.1 PRESSURE: 853 -4808.99 -159.516 -89.665 -159.516 -4901.27 78.7155 -89.665 78.7155 -4482.03 GPRESSURE: 853 -4761.71 -161.289 -93.8952 -161.618 -4849.04 84.6867 -89.5421 77.5993 -4420.13 ENERGY: 853 2468.1202 3592.1966 5700.2544 12.4047 -87664.4246 1245.3729 0.0000 0.0000 0.0000 -74646.0759 0.0000 -74646.0759 -74646.0759 0.0000 -4730.7636 -4676.9609 329585.6008 -4730.7636 -4676.9609 LINE MINIMIZER BRACKET: DX 0.000561224 0.000267448 DU -3.64058 0.822031 DUDX -12838.3 33.7221 6192.93 PRESSURE: 854 -4806.2 -160.461 -89.9514 -160.461 -4897.88 78.3176 -89.9514 78.3176 -4479.23 GPRESSURE: 854 -4760.8 -161.994 -94.2234 -162.258 -4847.62 84.6655 -89.8196 77.6576 -4419.89 ENERGY: 854 2467.1516 3591.8024 5700.2925 12.3841 -87663.0855 1245.4082 0.0000 0.0000 0.0000 -74646.0467 0.0000 -74646.0467 -74646.0467 0.0000 -4727.7690 -4676.1029 329585.6008 -4727.7690 -4676.1029 LINE MINIMIZER BRACKET: DX 5.61224e-05 0.000267448 DU -0.0291322 0.822031 DUDX -1256.44 33.7221 6192.93 PRESSURE: 855 -4808.71 -159.611 -89.6944 -159.611 -4900.92 78.6787 -89.6944 78.6787 -4481.74 GPRESSURE: 855 -4761.62 -161.359 -93.9279 -161.681 -4848.89 84.6878 -89.5703 77.608 -4420.1 ENERGY: 855 2468.0212 3592.1563 5700.2582 12.4026 -87664.2877 1245.3761 0.0000 0.0000 0.0000 -74646.0734 0.0000 -74646.0734 -74646.0734 0.0000 -4730.4589 -4676.8716 329585.6008 -4730.4589 -4676.8716 LINE MINIMIZER BRACKET: DX 5.61224e-06 0.000267448 DU -0.00250146 0.822031 DUDX -95.2078 33.7221 6192.93 PRESSURE: 856 -4808.97 -159.529 -89.6669 -159.529 -4901.24 78.712 -89.6669 78.712 -4482.01 GPRESSURE: 856 -4761.71 -161.3 -93.8974 -161.628 -4849.03 84.6871 -89.5438 77.6003 -4420.14 ENERGY: 856 2468.1103 3592.1926 5700.2548 12.4045 -87664.4158 1245.3732 0.0000 0.0000 0.0000 -74646.0805 0.0000 -74646.0805 -74646.0805 0.0000 -4730.7388 -4676.9576 329585.6008 -4730.7388 -4676.9576 LINE MINIMIZER BRACKET: DX 5.05102e-06 5.61224e-07 DU -0.0071436 0.00464213 DUDX -95.2078 20.8114 33.7221 LINE MINIMIZER REDUCING GRADIENT FROM 38727.3 TO 38.7273 PRESSURE: 857 -4820.83 -175.228 -96.4797 -175.228 -4905.96 76.1997 -96.4797 76.1997 -4502.04 GPRESSURE: 857 -4786.2 -177.862 -103.66 -177.497 -4867.84 80.9068 -99.1402 72.9968 -4452 ENERGY: 857 2460.0388 3590.7301 5699.4234 12.5737 -87669.4029 1242.5453 0.0000 0.0000 0.0000 -74664.0917 0.0000 -74664.0917 -74664.0917 0.0000 -4742.9468 -4702.0143 329585.6008 -4742.9468 -4702.0143 PRESSURE: 858 -4844.18 -191.088 -103.451 -191.088 -4921.73 73.6961 -103.451 73.6961 -4533.45 GPRESSURE: 858 -4812.18 -194.937 -113.554 -193.882 -4887.22 77.2802 -108.861 68.5304 -4485.08 ENERGY: 858 2467.3141 3593.6429 5698.7616 12.8905 -87675.1771 1241.4826 0.0000 0.0000 0.0000 -74661.0853 0.0000 -74661.0853 -74661.0853 0.0000 -4766.4564 -4728.1611 329585.6008 -4766.4564 -4728.1611 LINE MINIMIZER BRACKET: DX 0.000737132 0.000737132 DU -18.0112 3.00637 DUDX -38727.3 -10226.7 18470.1 PRESSURE: 859 -4827.93 -180.839 -98.915 -180.839 -4910.29 75.3576 -98.915 75.3576 -4511.89 GPRESSURE: 859 -4795.38 -183.868 -107.148 -183.256 -4874.65 79.6486 -102.563 71.4398 -4463.61 ENERGY: 859 2460.8743 3591.2686 5699.1675 12.6699 -87671.3585 1241.9573 0.0000 0.0000 0.0000 -74665.4209 0.0000 -74665.4209 -74665.4209 0.0000 -4750.0365 -4711.2179 329585.6008 -4750.0365 -4711.2179 LDB: ============= START OF LOAD BALANCING ============== 30.7452 LDB: ============== END OF LOAD BALANCING =============== 30.7453 LDB: =============== DONE WITH MIGRATION ================ 30.7463 LINE MINIMIZER BRACKET: DX 0.000263486 0.000473645 DU -1.32926 4.33562 DUDX -10226.7 4.28633 18470.1 LINE MINIMIZER REDUCING GRADIENT FROM 44066.5 TO 44.0665 Info: useSync: 1 useProxySync: 0 PRESSURE: 860 -4818.93 -180.12 -101.297 -180.12 -4897.11 71.6948 -101.297 71.6948 -4494.28 GPRESSURE: 860 -4797.8 -183.452 -110.461 -181.21 -4873.79 77.724 -104.413 69.2612 -4461.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2454.1632 3588.4831 5698.5192 12.6911 -87671.4478 1239.3319 0.0000 0.0000 0.0000 -74678.2593 0.0000 -74678.2593 -74678.2593 0.0000 -4736.7728 -4711.1688 329585.6008 -4736.7728 -4711.1688 PRESSURE: 861 -4813.05 -179.45 -103.575 -179.45 -4887.07 68.0014 -103.575 68.0014 -4479.73 GPRESSURE: 861 -4800.34 -183.18 -113.67 -179.303 -4873.08 75.8339 -106.172 67.0997 -4460.3 ENERGY: 861 2450.6350 3586.7863 5697.9190 12.7489 -87671.8027 1237.2163 0.0000 0.0000 0.0000 -74686.4972 0.0000 -74686.4972 -74686.4972 0.0000 -4726.6177 -4711.2380 329585.6008 -4726.6177 -4711.2380 PRESSURE: 862 -4810.45 -177.573 -107.943 -177.573 -4875.56 60.5321 -107.943 60.5321 -4459.39 GPRESSURE: 862 -4805.56 -182.375 -119.881 -175.236 -4871.24 72.1152 -109.514 62.8151 -4456.9 ENERGY: 862 2453.1483 3586.6587 5696.8637 12.9742 -87672.9347 1234.5751 0.0000 0.0000 0.0000 -74688.7147 0.0000 -74688.7147 -74688.7147 0.0000 -4715.1325 -4711.2321 329585.6008 -4715.1325 -4711.2321 PRESSURE: 863 -4842.32 -173.306 -115.935 -173.306 -4887.61 44.9137 -115.935 44.9137 -4453.88 GPRESSURE: 863 -4816.78 -181.331 -131.482 -167.655 -4866.73 64.5621 -115.431 54.0328 -4449.57 ENERGY: 863 2496.8015 3599.4708 5695.3386 13.8662 -87677.6923 1236.1659 0.0000 0.0000 0.0000 -74636.0493 0.0000 -74636.0493 -74636.0493 0.0000 -4727.9376 -4711.0290 329585.6008 -4727.9376 -4711.0290 LINE MINIMIZER BRACKET: DX 0.000686357 0.00137271 DU -2.2175 52.6654 DUDX -16947.7 10413 66356.4 PRESSURE: 864 -4809.9 -178.355 -106.26 -178.355 -4878.58 63.4511 -106.26 63.4511 -4465.78 GPRESSURE: 864 -4803.45 -182.704 -117.496 -176.807 -4871.97 73.5754 -108.218 64.5022 -4458.24 ENERGY: 864 2450.6808 3586.1936 5697.2435 12.8709 -87672.3954 1235.3270 0.0000 0.0000 0.0000 -74690.0795 0.0000 -74690.0795 -74690.0795 0.0000 -4718.0844 -4711.2182 329585.6008 -4718.0844 -4711.2182 LINE MINIMIZER BRACKET: DX 0.000424442 0.000261915 DU -3.58224 1.36474 DUDX -16947.7 -64.5538 10413 PRESSURE: 865 -4809.85 -178.282 -106.431 -178.282 -4878.18 63.1531 -106.431 63.1531 -4465.04 GPRESSURE: 865 -4803.63 -182.673 -117.737 -176.653 -4871.88 73.4225 -108.353 64.326 -4458.08 ENERGY: 865 2450.8437 3586.2116 5697.2043 12.8803 -87672.4257 1235.2374 0.0000 0.0000 0.0000 -74690.0485 0.0000 -74690.0485 -74690.0485 0.0000 -4717.6892 -4711.1985 329585.6008 -4717.6892 -4711.1985 LINE MINIMIZER BRACKET: DX 0.000424442 2.61915e-05 DU -3.58224 0.031009 DUDX -16947.7 -64.5538 981.598 PRESSURE: 866 -4809.89 -178.342 -106.27 -178.342 -4878.54 63.4313 -106.27 63.4313 -4465.7 GPRESSURE: 866 -4803.47 -182.696 -117.513 -176.786 -4871.97 73.5697 -108.225 64.4955 -4458.21 ENERGY: 866 2450.6963 3586.1951 5697.2396 12.8719 -87672.3985 1235.3179 0.0000 0.0000 0.0000 -74690.0778 0.0000 -74690.0778 -74690.0778 0.0000 -4718.0443 -4711.2165 329585.6008 -4718.0443 -4711.2165 LINE MINIMIZER BRACKET: DX 0.000424442 2.61915e-06 DU -3.58224 0.00172618 DUDX -16947.7 -64.5538 40.078 LINE MINIMIZER REDUCING GRADIENT FROM 38958.6 TO 38.9586 PRESSURE: 867 -4825.74 -178.254 -100.203 -178.254 -4898.33 62.8498 -100.203 62.8498 -4469.4 GPRESSURE: 867 -4809.45 -183.454 -107.044 -176.849 -4881.62 71.1687 -99.5174 63.6248 -4453.89 ENERGY: 867 2454.2816 3584.7106 5696.1030 12.8465 -87689.0498 1231.2078 0.0000 0.0000 0.0000 -74709.9002 0.0000 -74709.9002 -74709.9002 0.0000 -4731.1578 -4714.9850 329585.6008 -4731.1578 -4714.9850 PRESSURE: 868 -4852.34 -177.725 -94.5281 -177.725 -4928.62 62.6242 -94.5281 62.6242 -4483.51 GPRESSURE: 868 -4815.96 -184.133 -96.7503 -176.846 -4891 69.063 -90.96 63.0414 -4449.49 ENERGY: 868 2469.0273 3587.0959 5695.1572 12.9750 -87706.4247 1229.0498 0.0000 0.0000 0.0000 -74713.1197 0.0000 -74713.1197 -74713.1197 0.0000 -4754.8233 -4718.8180 329585.6008 -4754.8233 -4718.8180 PRESSURE: 869 -4937.43 -174.999 -84.8689 -174.999 -5020.77 62.6171 -84.8689 62.6171 -4543.09 GPRESSURE: 869 -4830.01 -184.864 -77.1133 -176.247 -4908.98 65.0396 -74.832 62.0774 -4440.58 ENERGY: 869 2532.3043 3603.4694 5693.8593 13.6913 -87743.7303 1231.1224 0.0000 0.0000 0.0000 -74669.2836 0.0000 -74669.2836 -74669.2836 0.0000 -4833.7626 -4726.5216 329585.6008 -4833.7626 -4726.5216 LINE MINIMIZER BRACKET: DX 0.000721081 0.00144216 DU -3.21944 43.836 DUDX -16137 6900.36 53988.2 PRESSURE: 870 -4843.06 -177.98 -96.1633 -177.98 -4918.26 62.6968 -96.1633 62.6968 -4478.04 GPRESSURE: 870 -4813.87 -183.986 -99.8124 -176.903 -4888.12 69.7106 -93.4955 63.2296 -4450.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2463.3680 3585.9629 5695.4237 12.9198 -87701.0083 1229.4914 0.0000 0.0000 0.0000 -74713.8426 0.0000 -74713.8426 -74713.8426 0.0000 -4746.4540 -4717.5781 329585.6008 -4746.4540 -4717.5781 LINE MINIMIZER BRACKET: DX 0.000502177 0.000218903 DU -3.94237 0.722928 DUDX -16137 -121.418 6900.36 PRESSURE: 871 -4843.97 -177.965 -95.9948 -177.965 -4919.3 62.7161 -95.9948 62.7161 -4478.57 GPRESSURE: 871 -4814.1 -184.009 -99.5021 -176.906 -4888.45 69.6727 -93.2386 63.2381 -4450.65 ENERGY: 871 2463.8874 3586.0601 5695.3963 12.9247 -87701.5741 1229.4387 0.0000 0.0000 0.0000 -74713.8669 0.0000 -74713.8669 -74713.8669 0.0000 -4747.2793 -4717.7342 329585.6008 -4747.2793 -4717.7342 LINE MINIMIZER BRACKET: DX 2.18903e-05 0.000197013 DU -0.0242856 0.747214 DUDX -121.418 579.285 6900.36 PRESSURE: 872 -4843.82 -177.962 -96.021 -177.962 -4919.12 62.7093 -96.021 62.7093 -4478.48 GPRESSURE: 872 -4814.06 -184 -99.5532 -176.9 -4888.39 69.6754 -93.2797 63.2333 -4450.67 ENERGY: 872 2463.7976 3586.0432 5695.4010 12.9238 -87701.4770 1229.4476 0.0000 0.0000 0.0000 -74713.8638 0.0000 -74713.8638 -74713.8638 0.0000 -4747.1371 -4717.7075 329585.6008 -4747.1371 -4717.7075 LINE MINIMIZER BRACKET: DX 3.75458e-06 0.000197013 DU -0.00303049 0.747214 DUDX 459.108 579.285 6900.36 PRESSURE: 873 -4843.97 -177.965 -95.9948 -177.965 -4919.3 62.7161 -95.9948 62.7161 -4478.57 GPRESSURE: 873 -4814.1 -184.009 -99.5021 -176.906 -4888.45 69.6727 -93.2386 63.2382 -4450.65 ENERGY: 873 2463.8874 3586.0601 5695.3963 12.9247 -87701.5741 1229.4387 0.0000 0.0000 0.0000 -74713.8669 0.0000 -74713.8669 -74713.8669 0.0000 -4747.2793 -4717.7342 329585.6008 -4747.2793 -4717.7342 LINE MINIMIZER REDUCING GRADIENT FROM 42632.7 TO 42.6327 PRESSURE: 874 -4860.16 -177.391 -96.1994 -177.391 -4917.57 60.7075 -96.1994 60.7075 -4496.11 GPRESSURE: 874 -4822.92 -179.671 -95.8536 -175.319 -4878.85 65.1141 -93.6546 61.1092 -4456.22 ENERGY: 874 2466.5534 3585.1137 5694.5597 13.1680 -87718.4407 1226.5154 0.0000 0.0000 0.0000 -74732.5304 0.0000 -74732.5304 -74732.5304 0.0000 -4757.9457 -4719.3330 329585.6008 -4757.9457 -4719.3330 PRESSURE: 875 -4887.84 -176.316 -96.8421 -176.316 -4927.03 58.2293 -96.8421 58.2293 -4525.74 GPRESSURE: 875 -4832.08 -175.073 -92.7614 -173.478 -4868.66 60.3659 -94.573 58.7329 -4462.47 ENERGY: 875 2482.9883 3588.7370 5693.9229 13.6346 -87736.0672 1225.8692 0.0000 0.0000 0.0000 -74730.9154 0.0000 -74730.9154 -74730.9154 0.0000 -4780.2015 -4721.0701 329585.6008 -4780.2015 -4721.0701 LINE MINIMIZER BRACKET: DX 0.000673088 0.000673088 DU -18.6635 1.61504 DUDX -42632.7 -12794.4 17311.4 PRESSURE: 876 -4870.4 -176.996 -96.4377 -176.996 -4920.13 59.6617 -96.4377 59.6617 -4507.21 GPRESSURE: 876 -4826.73 -177.765 -94.5034 -174.572 -4874.57 63.0781 -93.9962 60.0755 -4458.87 ENERGY: 876 2471.7926 3586.0817 5694.2674 13.3374 -87725.7723 1225.9571 0.0000 0.0000 0.0000 -74734.3361 0.0000 -74734.3361 -74734.3361 0.0000 -4765.9151 -4720.0580 329585.6008 -4765.9151 -4720.0580 LINE MINIMIZER BRACKET: DX 0.000283396 0.000389692 DU -1.80574 3.42079 DUDX -12794.4 -158.368 17311.4 PRESSURE: 877 -4871.97 -176.965 -96.473 -176.965 -4920.62 59.5067 -96.473 59.5067 -4508.89 GPRESSURE: 877 -4827.26 -177.529 -94.323 -174.496 -4873.96 62.7885 -94.0472 59.9262 -4459.23 ENERGY: 877 2472.7040 3586.2782 5694.2300 13.3638 -87726.7808 1225.9125 0.0000 0.0000 0.0000 -74734.2923 0.0000 -74734.2923 -74734.2923 0.0000 -4767.1590 -4720.1478 329585.6008 -4767.1590 -4720.1478 LINE MINIMIZER BRACKET: DX 0.000283396 3.89692e-05 DU -1.80574 0.0438043 DUDX -12794.4 -158.368 1583.44 PRESSURE: 878 -4870.56 -177.001 -96.439 -177.001 -4920.18 59.6516 -96.439 59.6516 -4507.38 GPRESSURE: 878 -4826.78 -177.75 -94.4826 -174.572 -4874.52 63.0542 -93.9994 60.0658 -4458.9 ENERGY: 878 2471.8816 3586.1006 5694.2636 13.3400 -87725.8736 1225.9523 0.0000 0.0000 0.0000 -74734.3354 0.0000 -74734.3354 -74734.3354 0.0000 -4766.0383 -4720.0676 329585.6008 -4766.0383 -4720.0676 LINE MINIMIZER BRACKET: DX 0.000283396 3.89692e-06 DU -1.80574 0.000769113 DUDX -12794.4 -158.368 15.6731 LINE MINIMIZER REDUCING GRADIENT FROM 29486.2 TO 29.4862 PRESSURE: 879 -4851.96 -180.147 -99.5767 -180.147 -4898.74 60.8245 -99.5767 60.8245 -4481.68 GPRESSURE: 879 -4825.97 -178.373 -98.7267 -175.469 -4871.62 65.0689 -98.6366 62.2898 -4453.49 ENERGY: 879 2465.3653 3583.1149 5693.8752 13.2978 -87724.1395 1224.5060 0.0000 0.0000 0.0000 -74743.9804 0.0000 -74743.9804 -74743.9804 0.0000 -4744.1244 -4717.0270 329585.6008 -4744.1244 -4717.0270 LDB: ============= START OF LOAD BALANCING ============== 30.9409 LDB: Largest compute 1268 load 0.019178 is 11.5% of average load 0.166691 LDB: Average compute 0.005487 is 3.3% of average load 0.166691 LDB: TIME 30.9432 LOAD: AVG 0.166691 MAX 0.182785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3610.21 MB LDB: TIME 30.9444 LOAD: AVG 0.166691 MAX 0.182785 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3610.21 MB LDB: TIME 30.9483 LOAD: AVG 0.166691 MAX 0.175959 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3610.21 MB LDB: ============== END OF LOAD BALANCING =============== 30.9501 LDB: =============== DONE WITH MIGRATION ================ 30.9525 Info: useSync: 1 useProxySync: 0 PRESSURE: 880 -4835.61 -183.183 -102.703 -183.183 -4879.29 61.9661 -102.703 61.9661 -4458.25 GPRESSURE: 880 -4825.38 -179.01 -102.938 -176.361 -4868.61 67.0799 -103.26 64.503 -4448.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2461.6652 3581.1745 5693.5281 13.2880 -87722.5889 1223.4407 0.0000 0.0000 0.0000 -74749.4925 0.0000 -74749.4925 -74749.4925 0.0000 -4724.3814 -4714.1066 329585.6008 -4724.3814 -4714.1066 PRESSURE: 881 -4809.32 -188.749 -108.978 -188.749 -4846.48 64.344 -108.978 64.344 -4418.24 GPRESSURE: 881 -4824.53 -180.135 -111.354 -177.957 -4862.35 71.2771 -112.508 69.0756 -4438.82 ENERGY: 881 2462.6956 3580.4320 5692.9582 13.3646 -87720.0139 1222.4868 0.0000 0.0000 0.0000 -74748.0767 0.0000 -74748.0767 -74748.0767 0.0000 -4691.3466 -4708.5665 329585.6008 -4691.3466 -4708.5665 LINE MINIMIZER BRACKET: DX 0.000400928 0.000801855 DU -5.51213 1.41577 DUDX -19064.5 -8638.46 12253.1 PRESSURE: 882 -4823.62 -185.584 -105.328 -185.584 -4864.74 63.0032 -105.328 63.0032 -4440.6 GPRESSURE: 882 -4824.94 -179.51 -106.454 -177.061 -4866.12 68.8625 -107.118 66.441 -4444.32 ENERGY: 882 2460.7293 3580.3581 5693.2714 13.3043 -87721.4604 1222.8515 0.0000 0.0000 0.0000 -74750.9459 0.0000 -74750.9459 -74750.9459 0.0000 -4709.6553 -4711.7942 329585.6008 -4709.6553 -4711.7942 LINE MINIMIZER BRACKET: DX 0.000332888 0.000468967 DU -1.45333 2.8691 DUDX -8638.46 26.5522 12253.1 LINE MINIMIZER REDUCING GRADIENT FROM 29004.9 TO 29.0049 PRESSURE: 883 -4823.87 -188.426 -104.757 -188.426 -4855.24 62.823 -104.757 62.823 -4432.19 GPRESSURE: 883 -4834.02 -182.984 -106.274 -180.614 -4867.03 67.9114 -107.233 65.7535 -4447.56 ENERGY: 883 2455.5788 3579.0863 5692.9070 13.0304 -87723.5638 1222.3976 0.0000 0.0000 0.0000 -74760.5637 0.0000 -74760.5637 -74760.5637 0.0000 -4703.7661 -4716.2035 329585.6008 -4703.7661 -4716.2035 PRESSURE: 884 -4825.99 -191.19 -104.106 -191.19 -4847.82 62.6124 -104.106 62.6124 -4425.77 GPRESSURE: 884 -4843.06 -186.466 -106.012 -184.16 -4868 66.9654 -107.287 65.0721 -4450.9 ENERGY: 884 2452.7138 3578.7359 5692.5874 12.7963 -87725.7905 1222.3046 0.0000 0.0000 0.0000 -74766.6524 0.0000 -74766.6524 -74766.6524 0.0000 -4699.8627 -4720.6552 329585.6008 -4699.8627 -4720.6552 PRESSURE: 885 -4835.97 -196.69 -102.612 -196.69 -4838.92 62.2674 -102.612 62.2674 -4418.99 GPRESSURE: 885 -4861.14 -193.696 -105.3 -191.45 -4869.82 65.2544 -107.248 63.8979 -4457.95 ENERGY: 885 2453.8432 3580.7973 5692.0831 12.4484 -87730.5989 1223.2322 0.0000 0.0000 0.0000 -74768.1948 0.0000 -74768.1948 -74768.1948 0.0000 -4697.9621 -4729.6333 329585.6008 -4697.9621 -4729.6333 PRESSURE: 886 -4878.98 -207.119 -98.6785 -207.119 -4844.08 61.2442 -98.6785 61.2442 -4429.4 GPRESSURE: 886 -4897.28 -208.598 -102.915 -206.344 -4872.12 61.8703 -106.371 61.5721 -4473.32 ENERGY: 886 2483.6420 3595.9573 5691.6126 12.2410 -87741.5751 1229.8045 0.0000 0.0000 0.0000 -74728.3176 0.0000 -74728.3176 -74728.3176 0.0000 -4717.4853 -4747.5738 329585.6008 -4717.4853 -4747.5738 LINE MINIMIZER BRACKET: DX 0.000783849 0.0015677 DU -1.54239 39.8772 DUDX -10996.6 7097.29 43737.9 PRESSURE: 887 -4831.12 -194.538 -103.236 -194.538 -4841.49 62.3308 -103.236 62.3308 -4420.68 GPRESSURE: 887 -4854.03 -190.827 -105.617 -188.562 -4869.15 65.8394 -107.294 64.2707 -4455.12 ENERGY: 887 2452.3110 3579.5518 5692.2591 12.5654 -87728.6540 1222.6893 0.0000 0.0000 0.0000 -74769.2774 0.0000 -74769.2774 -74769.2774 0.0000 -4697.7634 -4726.0999 329585.6008 -4697.7634 -4726.0999 LINE MINIMIZER BRACKET: DX 0.000476998 0.00030685 DU -2.625 1.08261 DUDX -10996.6 0.566807 7097.29 LINE MINIMIZER REDUCING GRADIENT FROM 35489.5 TO 35.4895 PRESSURE: 888 -4870.26 -191.194 -104.902 -191.194 -4885.42 61.0782 -104.902 61.0782 -4464.1 GPRESSURE: 888 -4860.89 -192.862 -105.828 -192.356 -4882.68 61.488 -106.673 60.7688 -4467.55 ENERGY: 888 2456.2314 3582.6735 5691.5543 12.3396 -87752.3195 1223.8912 0.0000 0.0000 0.0000 -74785.6294 0.0000 -74785.6294 -74785.6294 0.0000 -4739.9252 -4737.0415 329585.6008 -4739.9252 -4737.0415 PRESSURE: 889 -4918.92 -187.114 -106.697 -187.114 -4938.81 59.8117 -106.697 59.8117 -4517.74 GPRESSURE: 889 -4867.85 -194.487 -106.24 -195.688 -4896.02 57.1928 -106.307 57.3316 -4480.98 ENERGY: 889 2471.5211 3589.8125 5691.0527 12.2620 -87776.5187 1226.8377 0.0000 0.0000 0.0000 -74785.0326 0.0000 -74785.0326 -74785.0326 0.0000 -4791.8254 -4748.2819 329585.6008 -4791.8254 -4748.2819 LINE MINIMIZER BRACKET: DX 0.000698163 0.000698163 DU -16.352 0.596791 DUDX -35489.5 -11359.7 13026.1 PRESSURE: 890 -4891.7 -189.371 -105.646 -189.371 -4909.13 60.4383 -105.646 60.4383 -4487.74 GPRESSURE: 890 -4864.12 -193.656 -105.919 -193.949 -4888.96 59.4284 -106.398 59.1078 -4473.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2461.9198 3585.4945 5691.2959 12.2852 -87763.5090 1225.0390 0.0000 0.0000 0.0000 -74787.4746 0.0000 -74787.4746 -74787.4746 0.0000 -4762.8561 -4742.2410 329585.6008 -4762.8561 -4742.2410 LINE MINIMIZER BRACKET: DX 0.000324652 0.000373511 DU -1.84516 2.44195 DUDX -11359.7 -56.8676 13026.1 PRESSURE: 891 -4894.29 -189.155 -105.759 -189.155 -4911.95 60.369 -105.759 60.369 -4490.6 GPRESSURE: 891 -4864.48 -193.743 -105.959 -194.129 -4889.65 59.1984 -106.395 58.9235 -4474.35 ENERGY: 891 2462.7324 3585.8747 5691.2690 12.2810 -87764.7900 1225.1957 0.0000 0.0000 0.0000 -74787.4373 0.0000 -74787.4373 -74787.4373 0.0000 -4765.6128 -4742.8276 329585.6008 -4765.6128 -4742.8276 LINE MINIMIZER BRACKET: DX 0.000324652 3.73511e-05 DU -1.84516 0.0373102 DUDX -11359.7 -56.8676 1247.29 PRESSURE: 892 -4891.95 -189.352 -105.656 -189.352 -4909.42 60.4263 -105.656 60.4263 -4488.03 GPRESSURE: 892 -4864.15 -193.668 -105.922 -193.97 -4889.04 59.4003 -106.396 59.0842 -4473.72 ENERGY: 892 2461.9995 3585.5320 5691.2932 12.2848 -87763.6382 1225.0545 0.0000 0.0000 0.0000 -74787.4742 0.0000 -74787.4742 -74787.4742 0.0000 -4763.1319 -4742.3008 329585.6008 -4763.1319 -4742.3008 LINE MINIMIZER BRACKET: DX 0.000324652 3.73511e-06 DU -1.84516 0.000377023 DUDX -11359.7 -56.8676 73.5205 PRESSURE: 893 -4891.74 -189.366 -105.645 -189.366 -4909.19 60.4337 -105.645 60.4337 -4487.8 GPRESSURE: 893 -4864.12 -193.656 -105.917 -193.951 -4888.98 59.4207 -106.395 59.1006 -4473.66 ENERGY: 893 2461.9341 3585.5013 5691.2954 12.2851 -87763.5348 1225.0418 0.0000 0.0000 0.0000 -74787.4771 0.0000 -74787.4771 -74787.4771 0.0000 -4762.9088 -4742.2549 329585.6008 -4762.9088 -4742.2549 LINE MINIMIZER BRACKET: DX 6.72991e-07 3.06212e-06 DU -0.00253634 0.00291336 DUDX -56.8676 -33.3703 73.5205 LINE MINIMIZER REDUCING GRADIENT FROM 31481.5 TO 31.4815 PRESSURE: 894 -4914.27 -187.195 -105.579 -187.195 -4927.82 61.4527 -105.579 61.4527 -4509.44 GPRESSURE: 894 -4874.44 -190.986 -106.737 -191.481 -4895.5 60.749 -106.382 60.4398 -4482.04 ENERGY: 894 2462.9188 3586.3923 5691.0094 12.2775 -87775.3241 1225.6492 0.0000 0.0000 0.0000 -74797.0768 0.0000 -74797.0768 -74797.0768 0.0000 -4783.8422 -4750.6594 329585.6008 -4783.8422 -4750.6594 PRESSURE: 895 -4939.16 -184.94 -105.44 -184.94 -4948.7 62.3675 -105.44 62.3675 -4533.22 GPRESSURE: 895 -4884.95 -188.334 -107.487 -188.999 -4901.99 62 -106.313 61.6954 -4490.43 ENERGY: 895 2466.5371 3588.1844 5690.7674 12.2969 -87787.2302 1226.6358 0.0000 0.0000 0.0000 -74802.8087 0.0000 -74802.8087 -74802.8087 0.0000 -4807.0277 -4759.1220 329585.6008 -4807.0277 -4759.1220 PRESSURE: 896 -4995.56 -180.086 -105.097 -180.086 -4997.35 64.1528 -105.097 64.1528 -4587.55 GPRESSURE: 896 -4906.02 -182.931 -108.959 -183.93 -4914.95 64.4969 -106.146 64.2245 -4507.64 ENERGY: 896 2481.6829 3594.4702 5690.4143 12.4173 -87811.4162 1229.7801 0.0000 0.0000 0.0000 -74802.6514 0.0000 -74802.6514 -74802.6514 0.0000 -4860.1527 -4776.2048 329585.6008 -4860.1527 -4776.2048 LINE MINIMIZER BRACKET: DX 0.000367178 0.000734355 DU -5.73185 0.157318 DUDX -20950.7 -10396.8 10808.4 PRESSURE: 897 -4965.77 -182.632 -105.241 -182.632 -4971.46 63.2012 -105.241 63.2012 -4558.73 GPRESSURE: 897 -4895.35 -185.718 -108.171 -186.545 -4908.4 63.1766 -106.194 62.8801 -4498.82 ENERGY: 897 2472.6382 3590.8138 5690.5726 12.3422 -87799.0641 1227.9783 0.0000 0.0000 0.0000 -74804.7190 0.0000 -74804.7190 -74804.7190 0.0000 -4831.9869 -4767.5231 329585.6008 -4831.9869 -4767.5231 LINE MINIMIZER BRACKET: DX 0.000359765 0.000374591 DU -1.91037 2.06768 DUDX -10396.8 -26.4852 10808.4 LINE MINIMIZER REDUCING GRADIENT FROM 28794.8 TO 28.7948 PRESSURE: 898 -4946.12 -178.735 -103.468 -178.735 -4953.45 61.1959 -103.468 61.1959 -4545.32 GPRESSURE: 898 -4891.83 -180.468 -107.568 -180.854 -4904.56 60.7951 -103.514 60.2762 -4497.51 ENERGY: 898 2466.5574 3588.8996 5690.3024 12.3461 -87799.8734 1227.9075 0.0000 0.0000 0.0000 -74813.8604 0.0000 -74813.8604 -74813.8604 0.0000 -4814.9616 -4764.6306 329585.6008 -4814.9616 -4764.6306 PRESSURE: 899 -4928.64 -174.828 -101.676 -174.828 -4937.55 59.1948 -101.676 59.1948 -4534.03 GPRESSURE: 899 -4888.53 -175.242 -106.981 -175.173 -4900.79 58.4329 -100.845 57.6885 -4496.41 ENERGY: 899 2462.6642 3587.7414 5690.0767 12.3885 -87800.8521 1228.1611 0.0000 0.0000 0.0000 -74819.8203 0.0000 -74819.8203 -74819.8203 0.0000 -4800.0733 -4761.9096 329585.6008 -4800.0733 -4761.9096 PRESSURE: 900 -4899.95 -166.867 -98.0508 -166.867 -4911.85 55.0918 -98.0508 55.0918 -4517.74 GPRESSURE: 900 -4882.3 -164.698 -105.871 -163.768 -4893.21 53.6602 -95.5711 52.4897 -4494.77 TIMING: 900 CPU: 9.42923, 0.0099679/step Wall: 9.42923, 0.0099679/step, 0.00858347 hours remaining, 3610.214844 MB of memory 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 2461.4349 3587.6947 5689.7582 12.5892 -87803.1717 1229.6653 0.0000 0.0000 0.0000 -74822.0294 0.0000 -74822.0294 -74822.0294 0.0000 -4776.5144 -4756.7596 329585.6008 -4776.5144 -4756.7596 PRESSURE: 901 -4866.56 -150.636 -90.4405 -150.636 -4884.2 46.8132 -90.4405 46.8132 -4509.73 GPRESSURE: 901 -4870.18 -143.589 -103.715 -140.953 -4877.3 44.2372 -85.0173 42.305 -4493.14 ENERGY: 901 2485.2477 3596.6936 5689.6520 13.4592 -87808.7443 1236.8544 0.0000 0.0000 0.0000 -74786.8374 0.0000 -74786.8374 -74786.8374 0.0000 -4753.4955 -4746.8706 329585.6008 -4753.4955 -4746.8706 LINE MINIMIZER BRACKET: DX 0.000751994 0.00150399 DU -2.20908 35.192 DUDX -11460.6 5932.18 41064.8 PRESSURE: 902 -4908.64 -169.575 -99.2707 -169.575 -4919.54 56.488 -99.2707 56.488 -4522.19 GPRESSURE: 902 -4884.35 -168.253 -106.234 -167.61 -4895.74 55.2692 -97.3303 54.2422 -4495.17 ENERGY: 902 2460.8731 3587.3734 5689.8450 12.5048 -87802.3270 1229.0121 0.0000 0.0000 0.0000 -74822.7187 0.0000 -74822.7187 -74822.7187 0.0000 -4783.4541 -4758.4223 329585.6008 -4783.4541 -4758.4223 LINE MINIMIZER BRACKET: DX 0.000500525 0.000251469 DU -2.89839 0.689312 DUDX -11460.6 107.215 5932.18 PRESSURE: 903 -4910.49 -170.109 -99.5146 -170.109 -4921.22 56.7446 -99.5146 56.7446 -4523.22 GPRESSURE: 903 -4884.78 -168.958 -106.309 -168.374 -4896.29 55.5711 -97.6848 54.5702 -4495.3 ENERGY: 903 2460.8779 3587.3498 5689.8646 12.4901 -87802.1926 1228.9002 0.0000 0.0000 0.0000 -74822.7099 0.0000 -74822.7099 -74822.7099 0.0000 -4784.9776 -4758.7902 329585.6008 -4784.9776 -4758.7902 LINE MINIMIZER BRACKET: DX 5.00525e-05 0.000251469 DU -0.00882276 0.689312 DUDX -1051.08 107.215 5932.18 PRESSURE: 904 -4909 -169.676 -99.3257 -169.676 -4919.85 56.5449 -99.3257 56.5449 -4522.39 GPRESSURE: 904 -4884.44 -168.386 -106.257 -167.755 -4895.85 55.3351 -97.4065 54.3114 -4495.2 ENERGY: 904 2460.8710 3587.3679 5689.8487 12.5020 -87802.3067 1228.9905 0.0000 0.0000 0.0000 -74822.7266 0.0000 -74822.7266 -74822.7266 0.0000 -4783.7455 -4758.4976 329585.6008 -4783.7455 -4758.4976 LINE MINIMIZER BRACKET: DX 4.05875e-05 9.46499e-06 DU -0.0167812 0.00795839 DUDX -1051.08 -111.895 107.215 PRESSURE: 905 -4908.96 -169.665 -99.3216 -169.665 -4919.82 56.536 -99.3216 56.536 -4522.36 GPRESSURE: 905 -4884.43 -168.372 -106.256 -167.74 -4895.83 55.3254 -97.4003 54.3014 -4495.19 ENERGY: 905 2460.8711 3587.3684 5689.8483 12.5022 -87802.3050 1228.9926 0.0000 0.0000 0.0000 -74822.7223 0.0000 -74822.7223 -74822.7223 0.0000 -4783.7120 -4758.4857 329585.6008 -4783.7120 -4758.4857 LINE MINIMIZER BRACKET: DX 4.05875e-05 9.46499e-07 DU -0.0167812 0.00438358 DUDX -1051.08 -111.895 -89.9593 PRESSURE: 906 -4909 -169.676 -99.3257 -169.676 -4919.85 56.5449 -99.3257 56.5449 -4522.39 GPRESSURE: 906 -4884.44 -168.386 -106.257 -167.755 -4895.85 55.3351 -97.4065 54.3114 -4495.2 ENERGY: 906 2460.8710 3587.3679 5689.8487 12.5020 -87802.3067 1228.9905 0.0000 0.0000 0.0000 -74822.7267 0.0000 -74822.7267 -74822.7267 0.0000 -4783.7455 -4758.4976 329585.6008 -4783.7455 -4758.4976 LINE MINIMIZER REDUCING GRADIENT FROM 36854 TO 36.854 PRESSURE: 907 -4882.75 -177.023 -98.2957 -177.023 -4892.89 51.1086 -98.2957 51.1086 -4499.83 GPRESSURE: 907 -4890.41 -177.36 -106.873 -176.998 -4896.39 47.7879 -90.4116 46.0259 -4497.73 ENERGY: 907 2452.1795 3585.0960 5689.1081 12.5551 -87806.8167 1229.6466 0.0000 0.0000 0.0000 -74838.2314 0.0000 -74838.2314 -74838.2314 0.0000 -4758.4895 -4761.5125 329585.6008 -4758.4895 -4761.5125 PRESSURE: 908 -4867.12 -184.056 -97.1009 -184.056 -4876.42 45.7098 -97.1009 45.7098 -4488.24 GPRESSURE: 908 -4896.97 -186.329 -107.4 -186.264 -4897.07 40.3183 -83.3189 37.8389 -4501.57 ENERGY: 908 2455.2906 3586.8367 5688.5699 12.7514 -87811.9400 1231.9472 0.0000 0.0000 0.0000 -74836.5443 0.0000 -74836.5443 -74836.5443 0.0000 -4743.9294 -4765.2045 329585.6008 -4743.9294 -4765.2045 LINE MINIMIZER BRACKET: DX 0.000655178 0.000655178 DU -15.5048 1.68715 DUDX -36854 -10454.4 16110.8 PRESSURE: 909 -4875.24 -179.905 -97.8206 -179.905 -4885.03 48.9646 -97.8206 48.9646 -4493.92 GPRESSURE: 909 -4893.02 -180.983 -107.084 -180.737 -4896.65 44.8054 -87.5683 42.7525 -4499.17 ENERGY: 909 2452.0077 3585.3126 5688.8677 12.6165 -87808.8246 1230.3680 0.0000 0.0000 0.0000 -74839.6520 0.0000 -74839.6520 -74839.6520 0.0000 -4751.3975 -4762.9464 329585.6008 -4751.3975 -4762.9464 LINE MINIMIZER BRACKET: DX 0.000262845 0.000392332 DU -1.42062 3.10777 DUDX -10454.4 178.789 16110.8 PRESSURE: 910 -4875.92 -179.616 -97.8793 -179.616 -4885.72 49.1984 -97.8793 49.1984 -4494.4 GPRESSURE: 910 -4892.75 -180.619 -107.074 -180.36 -4896.6 45.1235 -87.8625 43.0987 -4498.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2451.9394 3585.2619 5688.8903 12.6093 -87808.6060 1230.2838 0.0000 0.0000 0.0000 -74839.6213 0.0000 -74839.6213 -74839.6213 0.0000 -4752.0138 -4762.7820 329585.6008 -4752.0138 -4762.7820 LINE MINIMIZER BRACKET: DX 2.62845e-05 0.000392332 DU -0.0306974 3.10777 DUDX -885.811 178.789 16110.8 PRESSURE: 911 -4875.32 -179.881 -97.8236 -179.881 -4885.1 48.9931 -97.8236 48.9931 -4493.96 GPRESSURE: 911 -4893 -180.952 -107.08 -180.705 -4896.65 44.8423 -87.5942 42.7922 -4499.15 ENERGY: 911 2452.0000 3585.3073 5688.8699 12.6158 -87808.8045 1230.3594 0.0000 0.0000 0.0000 -74839.6520 0.0000 -74839.6520 -74839.6520 0.0000 -4751.4606 -4762.9321 329585.6008 -4751.4606 -4762.9321 LINE MINIMIZER BRACKET: DX 2.36561e-05 2.62845e-06 DU -0.0307089 1.14927e-05 DUDX -885.811 72.4022 178.789 LINE MINIMIZER REDUCING GRADIENT FROM 28576.9 TO 28.5769 PRESSURE: 912 -4876.88 -177.571 -98.7184 -177.571 -4887.97 45.8115 -98.7184 45.8115 -4501.18 GPRESSURE: 912 -4889.25 -178.958 -107.588 -178.184 -4895.3 42.5288 -86.0594 40.7184 -4499.32 ENERGY: 912 2453.7990 3584.8020 5688.5292 12.5532 -87819.1607 1230.7843 0.0000 0.0000 0.0000 -74848.6931 0.0000 -74848.6931 -74848.6931 0.0000 -4755.3429 -4761.2931 329585.6008 -4755.3429 -4761.2931 PRESSURE: 913 -4880.29 -175.242 -99.6175 -175.242 -4892.99 42.6898 -99.6175 42.6898 -4510.36 GPRESSURE: 913 -4885.34 -177.007 -108.119 -175.717 -4894.04 40.3002 -84.5358 38.7322 -4499.5 ENERGY: 913 2457.5865 3585.1000 5688.2322 12.5189 -87829.5482 1231.5230 0.0000 0.0000 0.0000 -74854.5876 0.0000 -74854.5876 -74854.5876 0.0000 -4761.2156 -4759.6255 329585.6008 -4761.2156 -4759.6255 PRESSURE: 914 -4893.17 -170.031 -101.138 -170.031 -4908.71 36.3679 -101.138 36.3679 -4534.93 GPRESSURE: 914 -4877.49 -172.721 -108.935 -170.431 -4890.96 35.8662 -81.2507 34.7648 -4500.15 ENERGY: 914 2471.1384 3588.1096 5687.7700 12.5349 -87850.4385 1233.9647 0.0000 0.0000 0.0000 -74856.9207 0.0000 -74856.9207 -74856.9207 0.0000 -4778.9360 -4756.1985 329585.6008 -4778.9360 -4756.1985 PRESSURE: 915 -4943.39 -158.201 -103.81 -158.201 -4964.81 23.6783 -103.81 23.6783 -4609.38 GPRESSURE: 915 -4861.9 -163.438 -110.401 -159.242 -4884.6 27.3622 -74.4673 27.2092 -4503.08 ENERGY: 915 2522.3095 3603.8092 5687.3733 12.9020 -87893.5854 1242.8867 0.0000 0.0000 0.0000 -74824.3047 0.0000 -74824.3047 -74824.3047 0.0000 -4839.1894 -4749.8615 329585.6008 -4839.1894 -4749.8615 LINE MINIMIZER BRACKET: DX 0.000735082 0.00147016 DU -2.33312 32.616 DUDX -11790.4 5104.24 39372.6 PRESSURE: 916 -4888.33 -171.761 -100.706 -171.761 -4903.08 38.3985 -100.706 38.3985 -4526.51 GPRESSURE: 916 -4879.9 -174.143 -108.713 -172.154 -4892.01 37.303 -82.2951 36.0577 -4499.94 ENERGY: 916 2466.1093 3586.8384 5687.8937 12.5180 -87843.9934 1233.0728 0.0000 0.0000 0.0000 -74857.5611 0.0000 -74857.5611 -74857.5611 0.0000 -4772.6391 -4757.2834 329585.6008 -4772.6391 -4757.2834 LINE MINIMIZER BRACKET: DX 0.000508461 0.000226621 DU -2.97352 0.640402 DUDX -11790.4 -117.627 5104.24 PRESSURE: 917 -4888.78 -171.597 -100.751 -171.597 -4903.6 38.1876 -100.751 38.1876 -4527.3 GPRESSURE: 917 -4879.66 -174.008 -108.737 -171.991 -4891.9 37.1516 -82.1919 35.9207 -4499.94 ENERGY: 917 2466.5781 3586.9517 5687.8806 12.5192 -87844.6303 1233.1564 0.0000 0.0000 0.0000 -74857.5443 0.0000 -74857.5443 -74857.5443 0.0000 -4773.2267 -4757.1673 329585.6008 -4773.2267 -4757.1673 LINE MINIMIZER BRACKET: DX 0.000508461 2.26621e-05 DU -2.97352 0.016806 DUDX -11790.4 -117.627 403.985 PRESSURE: 918 -4888.39 -171.744 -100.71 -171.744 -4903.13 38.3832 -100.71 38.3832 -4526.58 GPRESSURE: 918 -4879.89 -174.129 -108.715 -172.137 -4892 37.2939 -82.2843 36.0498 -4499.94 ENERGY: 918 2466.1559 3586.8496 5687.8924 12.5181 -87844.0593 1233.0811 0.0000 0.0000 0.0000 -74857.5622 0.0000 -74857.5622 -74857.5622 0.0000 -4772.7002 -4757.2746 329585.6008 -4772.7002 -4757.2746 LINE MINIMIZER BRACKET: DX 2.26621e-06 2.03959e-05 DU -0.00106609 0.0178721 DUDX -117.627 -65.472 403.985 PRESSURE: 919 -4888.43 -171.728 -100.713 -171.728 -4903.16 38.3553 -100.713 38.3553 -4526.66 GPRESSURE: 919 -4879.87 -174.115 -108.716 -172.12 -4891.97 37.2711 -82.2741 36.0282 -4499.94 ENERGY: 919 2466.1978 3586.8597 5687.8912 12.5182 -87844.1144 1233.0886 0.0000 0.0000 0.0000 -74857.5589 0.0000 -74857.5589 -74857.5589 0.0000 -4772.7502 -4757.2613 329585.6008 -4772.7502 -4757.2613 LINE MINIMIZER BRACKET: DX 2.26621e-06 2.03959e-06 DU -0.00106609 0.00326626 DUDX -117.627 -65.472 -18.4799 PRESSURE: 920 -4888.39 -171.744 -100.71 -171.744 -4903.13 38.3832 -100.71 38.3832 -4526.58 GPRESSURE: 920 -4879.89 -174.129 -108.715 -172.137 -4892 37.2939 -82.2843 36.0498 -4499.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2466.1559 3586.8496 5687.8924 12.5181 -87844.0593 1233.0811 0.0000 0.0000 0.0000 -74857.5622 0.0000 -74857.5622 -74857.5622 0.0000 -4772.7002 -4757.2746 329585.6008 -4772.7002 -4757.2746 LINE MINIMIZER REDUCING GRADIENT FROM 27419.4 TO 27.4194 PRESSURE: 921 -4895.06 -179.816 -105.478 -179.816 -4902.03 31.8757 -105.478 31.8757 -4538.92 GPRESSURE: 921 -4873.74 -179.785 -110.158 -174.353 -4879.95 33.9229 -86.3865 34.7983 -4500.12 ENERGY: 921 2469.4485 3585.9082 5687.4294 12.3388 -87860.7261 1234.1007 0.0000 0.0000 0.0000 -74871.5005 0.0000 -74871.5005 -74871.5005 0.0000 -4778.6712 -4751.2719 329585.6008 -4778.6712 -4751.2719 PRESSURE: 922 -4909.21 -187.926 -110.104 -187.926 -4909.06 25.4912 -110.104 25.4912 -4559.59 GPRESSURE: 922 -4867.57 -185.677 -111.521 -176.798 -4868.25 30.6978 -90.3897 33.712 -4501.06 ENERGY: 922 2480.7193 3588.0420 5687.1198 12.3259 -87877.8074 1236.2962 0.0000 0.0000 0.0000 -74873.3042 0.0000 -74873.3042 -74873.3042 0.0000 -4792.6225 -4745.6264 329585.6008 -4792.6225 -4745.6264 PRESSURE: 923 -4960.5 -203.335 -118.739 -203.335 -4946.64 12.3445 -118.739 12.3445 -4625.7 GPRESSURE: 923 -4855.63 -197.235 -113.797 -181.441 -4845.07 24.0151 -97.9355 31.289 -4504.96 ENERGY: 923 2527.3140 3601.5206 5686.9515 12.8044 -87913.1749 1244.3760 0.0000 0.0000 0.0000 -74840.2085 0.0000 -74840.2085 -74840.2085 0.0000 -4844.2833 -4735.2226 329585.6008 -4844.2833 -4735.2226 LINE MINIMIZER BRACKET: DX 0.000734612 0.00146922 DU -1.80367 33.0957 DUDX -10827.5 5827.15 39466.8 PRESSURE: 924 -4903.44 -185.125 -108.549 -185.125 -4905.73 27.6859 -108.549 27.6859 -4551.43 GPRESSURE: 924 -4869.79 -183.638 -111.107 -175.969 -4872.39 31.7793 -89.0481 34.0407 -4500.71 ENERGY: 924 2475.8438 3586.9410 5687.2114 12.3114 -87871.8019 1235.3874 0.0000 0.0000 0.0000 -74874.1069 0.0000 -74874.1069 -74874.1069 0.0000 -4786.8662 -4747.6322 329585.6008 -4786.8662 -4747.6322 LINE MINIMIZER BRACKET: DX 0.000476192 0.000258421 DU -2.60636 0.802691 DUDX -10827.5 -41.3603 5827.15 PRESSURE: 925 -4903.98 -185.384 -108.717 -185.384 -4906 27.4779 -108.717 27.4779 -4552.22 GPRESSURE: 925 -4869.58 -183.819 -111.16 -176.03 -4871.96 31.6802 -89.1945 34.0206 -4500.76 ENERGY: 925 2476.2868 3587.0340 5687.2014 12.3119 -87872.4027 1235.4716 0.0000 0.0000 0.0000 -74874.0970 0.0000 -74874.0970 -74874.0970 0.0000 -4787.4006 -4747.4326 329585.6008 -4787.4006 -4747.4326 LINE MINIMIZER BRACKET: DX 0.000476192 2.58421e-05 DU -2.60636 0.00991546 DUDX -10827.5 -41.3603 545.066 PRESSURE: 926 -4903.49 -185.151 -108.572 -185.151 -4905.76 27.6714 -108.572 27.6714 -4551.5 GPRESSURE: 926 -4869.77 -183.656 -111.117 -175.976 -4872.35 31.7755 -89.0686 34.0453 -4500.7 ENERGY: 926 2475.8876 3586.9502 5687.2103 12.3115 -87871.8586 1235.3958 0.0000 0.0000 0.0000 -74874.1033 0.0000 -74874.1033 -74874.1033 0.0000 -4786.9153 -4747.6084 329585.6008 -4786.9153 -4747.6084 LINE MINIMIZER BRACKET: DX 0.000476192 2.58421e-06 DU -2.60636 0.00358881 DUDX -10827.5 -41.3603 17.3172 LINE MINIMIZER REDUCING GRADIENT FROM 30555.3 TO 30.5553 PRESSURE: 927 -4889.52 -179.731 -103.939 -179.731 -4891.91 23.1564 -103.939 23.1564 -4521.84 GPRESSURE: 927 -4874.43 -179.204 -108.825 -170.18 -4874.9 30.0079 -89.8193 33.2424 -4497.65 ENERGY: 927 2467.7266 3583.4788 5686.5779 12.2190 -87876.3132 1237.7219 0.0000 0.0000 0.0000 -74888.5890 0.0000 -74888.5890 -74888.5890 0.0000 -4767.7564 -4748.9925 329585.6008 -4767.7564 -4748.9925 PRESSURE: 928 -4884.47 -174.192 -99.085 -174.192 -4886.52 18.5167 -99.085 18.5167 -4501.17 GPRESSURE: 928 -4879.7 -174.9 -106.305 -164.522 -4877.27 28.1702 -90.3849 32.3441 -4495.33 ENERGY: 928 2468.2311 3582.9686 5686.1015 12.3074 -87881.2076 1241.3170 0.0000 0.0000 0.0000 -74890.2819 0.0000 -74890.2819 -74890.2819 0.0000 -4757.3882 -4750.7671 329585.6008 -4757.3882 -4750.7671 PRESSURE: 929 -4899.86 -162.768 -88.3781 -162.768 -4901.39 9.91314 -88.3781 9.91314 -4486.58 GPRESSURE: 929 -4890.73 -166.701 -100.303 -153.584 -4881.8 25.3042 -90.6328 31.3768 -4492.66 ENERGY: 929 2495.1878 3590.8649 5685.6098 13.0135 -87892.0991 1252.4924 0.0000 0.0000 0.0000 -74854.9306 0.0000 -74854.9306 -74854.9306 0.0000 -4762.6120 -4755.0642 329585.6008 -4762.6120 -4755.0642 LINE MINIMIZER BRACKET: DX 0.00068415 0.0013683 DU -1.69283 35.3512 DUDX -11764.4 7043.06 44898.4 PRESSURE: 930 -4885.41 -176.297 -100.905 -176.297 -4887.58 20.2118 -100.905 20.2118 -4507.76 GPRESSURE: 930 -4877.8 -176.518 -107.267 -166.649 -4876.46 28.821 -90.1945 32.6483 -4496.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2467.0362 3582.8118 5686.2597 12.2538 -87879.3858 1239.8363 0.0000 0.0000 0.0000 -74891.1880 0.0000 -74891.1880 -74891.1880 0.0000 -4760.2498 -4750.1163 329585.6008 -4760.2498 -4750.1163 LINE MINIMIZER BRACKET: DX 0.000431009 0.000253142 DU -2.59893 0.9061 DUDX -11764.4 79.4345 7043.06 PRESSURE: 931 -4885.68 -176.67 -101.196 -176.67 -4887.83 20.4835 -101.196 20.4835 -4508.95 GPRESSURE: 931 -4877.47 -176.812 -107.411 -167.025 -4876.28 28.9151 -90.1437 32.6845 -4496.17 ENERGY: 931 2466.9507 3582.8256 5686.2888 12.2472 -87879.0491 1239.6019 0.0000 0.0000 0.0000 -74891.1350 0.0000 -74891.1350 -74891.1350 0.0000 -4760.8184 -4749.9725 329585.6008 -4760.8184 -4749.9725 LINE MINIMIZER BRACKET: DX 4.31009e-05 0.000253142 DU -0.052937 0.9061 DUDX -1105.43 79.4345 7043.06 PRESSURE: 932 -4885.43 -176.335 -100.929 -176.335 -4887.59 20.2366 -100.929 20.2366 -4507.87 GPRESSURE: 932 -4877.76 -176.548 -107.276 -166.687 -4876.43 28.8281 -90.1846 32.6494 -4496.09 ENERGY: 932 2467.0261 3582.8126 5686.2626 12.2531 -87879.3470 1239.8126 0.0000 0.0000 0.0000 -74891.1799 0.0000 -74891.1799 -74891.1799 0.0000 -4760.2991 -4750.0959 329585.6008 -4760.2991 -4750.0959 LINE MINIMIZER BRACKET: DX 4.31009e-06 0.000253142 DU -0.00807016 0.9061 DUDX -39.0243 79.4345 7043.06 PRESSURE: 933 -4885.41 -176.305 -100.905 -176.305 -4887.58 20.212 -100.905 20.212 -4507.77 GPRESSURE: 933 -4877.79 -176.525 -107.266 -166.656 -4876.46 28.8194 -90.1913 32.6459 -4496.09 ENERGY: 933 2467.0351 3582.8119 5686.2600 12.2538 -87879.3795 1239.8339 0.0000 0.0000 0.0000 -74891.1848 0.0000 -74891.1848 -74891.1848 0.0000 -4760.2519 -4750.1114 329585.6008 -4760.2519 -4750.1114 LINE MINIMIZER BRACKET: DX 4.31009e-07 0.000253142 DU -0.00320208 0.9061 DUDX 67.5788 79.4345 7043.06 PRESSURE: 934 -4885.41 -176.297 -100.905 -176.297 -4887.58 20.2118 -100.905 20.2118 -4507.76 GPRESSURE: 934 -4877.8 -176.518 -107.267 -166.649 -4876.46 28.8209 -90.1945 32.6483 -4496.09 ENERGY: 934 2467.0362 3582.8118 5686.2597 12.2538 -87879.3858 1239.8363 0.0000 0.0000 0.0000 -74891.1880 0.0000 -74891.1880 -74891.1880 0.0000 -4760.2498 -4750.1163 329585.6008 -4760.2498 -4750.1163 LINE MINIMIZER REDUCING GRADIENT FROM 30171.2 TO 30.1712 PRESSURE: 935 -4869.9 -174.293 -98.1781 -174.293 -4889.24 19.8346 -98.1781 19.8346 -4505.73 GPRESSURE: 935 -4878.31 -176.329 -106.481 -165.756 -4891.64 28.4961 -90.0209 31.8522 -4509.47 ENERGY: 935 2459.1378 3580.0496 5685.4269 12.5563 -87885.3083 1243.3465 0.0000 0.0000 0.0000 -74904.7911 0.0000 -74904.7911 -74904.7911 0.0000 -4754.9597 -4759.8033 329585.6008 -4754.9597 -4759.8033 PRESSURE: 936 -4863.49 -172.203 -95.7742 -172.203 -4899.64 19.9397 -95.7742 19.9397 -4512.54 GPRESSURE: 936 -4879.59 -176.338 -105.825 -165.058 -4907.22 28.6264 -90.0059 31.5192 -4523.43 ENERGY: 936 2460.8862 3580.2771 5684.7401 13.0267 -87891.6963 1248.1312 0.0000 0.0000 0.0000 -74904.6351 0.0000 -74904.6351 -74904.6351 0.0000 -4758.5604 -4770.0809 329585.6008 -4758.5604 -4770.0809 LINE MINIMIZER BRACKET: DX 0.00068054 0.00068054 DU -13.6032 0.156055 DUDX -30171.2 -9857.52 10574 PRESSURE: 937 -4865.62 -173.325 -96.9469 -173.325 -4893.25 19.8417 -96.9469 19.8417 -4508 GPRESSURE: 937 -4878.82 -176.347 -106.129 -165.432 -4899.22 28.5186 -89.9758 31.6498 -4516.26 ENERGY: 937 2458.7848 3579.7869 5685.0730 12.7650 -87888.3850 1245.5227 0.0000 0.0000 0.0000 -74906.4525 0.0000 -74906.4525 -74906.4525 0.0000 -4755.6266 -4764.7686 329585.6008 -4755.6266 -4764.7686 LINE MINIMIZER BRACKET: DX 0.000332534 0.000348005 DU -1.66138 1.81743 DUDX -9857.52 109.37 10574 PRESSURE: 938 -4865.98 -173.42 -97.0588 -173.42 -4892.79 19.838 -97.0588 19.838 -4507.72 GPRESSURE: 938 -4878.79 -176.339 -106.156 -165.46 -4898.49 28.5129 -89.9704 31.6697 -4515.61 ENERGY: 938 2458.7164 3579.7811 5685.1069 12.7423 -87888.0974 1245.2913 0.0000 0.0000 0.0000 -74906.4595 0.0000 -74906.4595 -74906.4595 0.0000 -4755.4938 -4764.2947 329585.6008 -4755.4938 -4764.2947 LINE MINIMIZER BRACKET: DX 0.000299281 3.32534e-05 DU -1.66837 0.00699767 DUDX -9857.52 -888.81 109.37 PRESSURE: 939 -4865.84 -173.386 -97.0191 -173.386 -4892.97 19.8403 -97.0191 19.8403 -4507.83 GPRESSURE: 939 -4878.81 -176.347 -106.15 -165.454 -4898.78 28.5156 -89.978 31.6626 -4515.87 ENERGY: 939 2458.7413 3579.7826 5685.0932 12.7514 -87888.2145 1245.3845 0.0000 0.0000 0.0000 -74906.4616 0.0000 -74906.4616 -74906.4616 0.0000 -4755.5461 -4764.4871 329585.6008 -4755.5461 -4764.4871 LINE MINIMIZER BRACKET: DX 1.34438e-05 1.98097e-05 DU -0.00210399 0.00910165 DUDX -888.81 -485.296 109.37 PRESSURE: 940 -4865.78 -173.37 -97.0057 -173.37 -4893.04 19.8423 -97.0057 19.8423 -4507.86 GPRESSURE: 940 -4878.81 -176.347 -106.15 -165.448 -4898.89 28.5182 -89.9829 31.661 -4515.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2458.7517 3579.7835 5685.0880 12.7549 -87888.2534 1245.4199 0.0000 0.0000 0.0000 -74906.4555 0.0000 -74906.4555 -74906.4555 0.0000 -4755.5603 -4764.5535 329585.6008 -4755.5603 -4764.5535 LINE MINIMIZER BRACKET: DX 1.34438e-05 5.08787e-06 DU -0.00210399 0.00606713 DUDX -888.81 -485.296 -332.638 PRESSURE: 941 -4865.84 -173.386 -97.0191 -173.386 -4892.97 19.8403 -97.0191 19.8403 -4507.83 GPRESSURE: 941 -4878.81 -176.347 -106.15 -165.454 -4898.78 28.5156 -89.978 31.6626 -4515.87 ENERGY: 941 2458.7413 3579.7826 5685.0932 12.7514 -87888.2145 1245.3845 0.0000 0.0000 0.0000 -74906.4616 0.0000 -74906.4616 -74906.4616 0.0000 -4755.5461 -4764.4871 329585.6008 -4755.5461 -4764.4871 LINE MINIMIZER REDUCING GRADIENT FROM 30113.2 TO 30.1132 PRESSURE: 942 -4879.21 -172.72 -98.0784 -172.72 -4903.01 20.3714 -98.0784 20.3714 -4522.27 GPRESSURE: 942 -4884.53 -176.871 -105.763 -164.754 -4901.28 26.8989 -90.8056 30.7511 -4522.51 ENERGY: 942 2458.8492 3579.6693 5684.6304 13.0017 -87897.7885 1246.5114 0.0000 0.0000 0.0000 -74915.1265 0.0000 -74915.1265 -74915.1265 0.0000 -4768.1612 -4769.4397 329585.6008 -4768.1612 -4769.4397 PRESSURE: 943 -4894.63 -172.001 -99.0892 -172.001 -4915.2 20.9076 -99.0892 20.9076 -4539.11 GPRESSURE: 943 -4890.27 -177.426 -105.288 -164.086 -4903.86 25.3073 -91.5469 29.8555 -4529.5 ENERGY: 943 2461.0794 3580.3004 5684.2087 13.2958 -87907.5085 1247.9398 0.0000 0.0000 0.0000 -74920.6843 0.0000 -74920.6843 -74920.6843 0.0000 -4782.9817 -4774.5414 329585.6008 -4782.9817 -4774.5414 PRESSURE: 944 -4931.7 -170.315 -101.104 -170.315 -4945.36 21.8396 -101.104 21.8396 -4579.29 GPRESSURE: 944 -4901.83 -178.543 -104.22 -162.763 -4908.55 22.0504 -92.9014 27.9947 -4543.82 ENERGY: 944 2471.9288 3583.7922 5683.4929 14.0160 -87927.0123 1251.7213 0.0000 0.0000 0.0000 -74922.0612 0.0000 -74922.0612 -74922.0612 0.0000 -4818.7864 -4784.7331 329585.6008 -4818.7864 -4784.7331 PRESSURE: 945 -5031.38 -166.685 -105.105 -166.685 -5030.73 24.2188 -105.105 24.2188 -4686.3 GPRESSURE: 945 -4925.91 -181.507 -101.666 -160.841 -4917.99 16.3362 -95.2112 25.063 -4574.41 ENERGY: 945 2519.4202 3599.6738 5682.5915 15.9859 -87967.3136 1263.1412 0.0000 0.0000 0.0000 -74886.5010 0.0000 -74886.5010 -74886.5010 0.0000 -4916.1380 -4806.1019 329585.6008 -4916.1380 -4806.1019 LINE MINIMIZER BRACKET: DX 0.000677561 0.00135512 DU -1.37687 35.5602 DUDX -11456.3 7331.49 45462.7 PRESSURE: 946 -4916.1 -170.993 -100.293 -170.993 -4932.6 21.4782 -100.293 21.4782 -4562.52 GPRESSURE: 946 -4897.18 -178.089 -104.634 -163.263 -4906.75 23.3197 -92.359 28.7153 -4538.15 ENERGY: 946 2466.6643 3582.0714 5683.7525 13.7131 -87919.3215 1250.0922 0.0000 0.0000 0.0000 -74923.0280 0.0000 -74923.0280 -74923.0280 0.0000 -4803.7392 -4780.6951 329585.6008 -4803.7392 -4780.6951 LINE MINIMIZER BRACKET: DX 0.000412303 0.000265258 DU -2.34368 0.966813 DUDX -11456.3 -41.7788 7331.49 PRESSURE: 947 -4917.62 -170.916 -100.382 -170.916 -4933.81 21.5044 -100.382 21.5044 -4564.16 GPRESSURE: 947 -4897.67 -178.124 -104.603 -163.202 -4906.93 23.1812 -92.4234 28.6324 -4538.74 ENERGY: 947 2467.1318 3582.2230 5683.7254 13.7422 -87920.0989 1250.2464 0.0000 0.0000 0.0000 -74923.0302 0.0000 -74923.0302 -74923.0302 0.0000 -4805.1978 -4781.1097 329585.6008 -4805.1978 -4781.1097 LINE MINIMIZER BRACKET: DX 2.65258e-05 0.000238732 DU -0.0021662 0.96898 DUDX -41.7788 694.931 7331.49 PRESSURE: 948 -4916.93 -170.942 -100.354 -170.942 -4933.27 21.4965 -100.354 21.4965 -4563.44 GPRESSURE: 948 -4897.45 -178.101 -104.629 -163.22 -4906.84 23.2466 -92.4067 28.6726 -4538.49 ENERGY: 948 2466.9210 3582.1546 5683.7375 13.7291 -87919.7550 1250.1772 0.0000 0.0000 0.0000 -74923.0356 0.0000 -74923.0356 -74923.0356 0.0000 -4804.5482 -4780.9283 329585.6008 -4804.5482 -4780.9283 LINE MINIMIZER BRACKET: DX 1.46576e-05 1.18682e-05 DU -0.00759855 0.00543235 DUDX -41.7788 365.245 694.931 PRESSURE: 949 -4916.75 -170.96 -100.342 -170.96 -4933.14 21.4963 -100.342 21.4963 -4563.24 GPRESSURE: 949 -4897.39 -178.106 -104.63 -163.236 -4906.83 23.2655 -92.3973 28.6848 -4538.41 ENERGY: 949 2466.8676 3582.1373 5683.7406 13.7258 -87919.6618 1250.1596 0.0000 0.0000 0.0000 -74923.0309 0.0000 -74923.0309 -74923.0309 0.0000 -4804.3764 -4780.8763 329585.6008 -4804.3764 -4780.8763 LINE MINIMIZER BRACKET: DX 3.02926e-06 1.18682e-05 DU -0.00469856 0.00543235 DUDX 281.054 365.245 694.931 PRESSURE: 950 -4916.93 -170.942 -100.354 -170.942 -4933.27 21.4965 -100.354 21.4965 -4563.44 GPRESSURE: 950 -4897.45 -178.101 -104.629 -163.22 -4906.84 23.2466 -92.4067 28.6726 -4538.49 TIMING: 950 CPU: 9.91055, 0.00962652/step Wall: 9.91055, 0.00962652/step, 0.0081558 hours remaining, 3610.214844 MB of memory 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 2466.9210 3582.1546 5683.7375 13.7291 -87919.7550 1250.1772 0.0000 0.0000 0.0000 -74923.0356 0.0000 -74923.0356 -74923.0356 0.0000 -4804.5482 -4780.9283 329585.6008 -4804.5482 -4780.9283 LINE MINIMIZER REDUCING GRADIENT FROM 28516.1 TO 28.5161 PRESSURE: 951 -4934.57 -162.647 -99.8177 -162.647 -4950.63 28.725 -99.8177 28.725 -4570.61 GPRESSURE: 951 -4891.78 -175.239 -101.34 -158.723 -4903.76 26.1687 -93.9573 33.4282 -4530.85 ENERGY: 951 2471.0813 3582.8031 5683.2352 14.1184 -87941.5163 1253.5153 0.0000 0.0000 0.0000 -74936.7629 0.0000 -74936.7629 -74936.7629 0.0000 -4818.6038 -4775.4627 329585.6008 -4818.6038 -4775.4627 PRESSURE: 952 -4960.55 -153.885 -99.2216 -153.885 -4976.21 36.1313 -99.2216 36.1313 -4586.21 GPRESSURE: 952 -4886.37 -172.181 -98.0045 -154.003 -4900.9 29.3005 -95.4492 38.3614 -4523.78 ENERGY: 952 2482.7115 3586.0335 5682.8685 14.6591 -87963.7851 1258.0338 0.0000 0.0000 0.0000 -74939.4786 0.0000 -74939.4786 -74939.4786 0.0000 -4840.9898 -4770.3481 329585.6008 -4840.9898 -4770.3481 PRESSURE: 953 -5036.35 -134.968 -97.5918 -134.968 -5050.93 51.3837 -97.5918 51.3837 -4641.6 GPRESSURE: 953 -4875.03 -165.389 -90.9682 -143.89 -4894.74 36.0808 -98.0973 48.7746 -4510.18 ENERGY: 953 2528.5367 3600.2397 5682.5364 16.1871 -88009.0173 1270.7942 0.0000 0.0000 0.0000 -74910.7231 0.0000 -74910.7231 -74910.7231 0.0000 -4909.6261 -4759.9815 329585.6008 -4909.6261 -4759.9815 LINE MINIMIZER BRACKET: DX 0.000676896 0.00135379 DU -2.71569 28.7555 DUDX -12075.2 4453.89 37944.1 PRESSURE: 954 -4952.96 -156.196 -99.4176 -156.196 -4968.65 34.211 -99.4176 34.211 -4581.37 GPRESSURE: 954 -4887.82 -172.967 -98.9222 -155.228 -4901.6 28.5022 -95.0894 37.087 -4525.67 ENERGY: 954 2478.9267 3584.9335 5682.9519 14.5023 -87957.9056 1256.7284 0.0000 0.0000 0.0000 -74939.8628 0.0000 -74939.8628 -74939.8628 0.0000 -4834.3282 -4771.6952 329585.6008 -4834.3282 -4771.6952 LINE MINIMIZER BRACKET: DX 0.000498839 0.000178057 DU -3.09987 0.384176 DUDX -12075.2 95.2468 4453.89 PRESSURE: 955 -4950.94 -156.841 -99.4505 -156.841 -4966.71 33.6514 -99.4505 33.6514 -4580.12 GPRESSURE: 955 -4888.23 -173.186 -99.1561 -155.57 -4901.86 28.2582 -94.9671 36.7086 -4526.2 ENERGY: 955 2477.9593 3584.6574 5682.9769 14.4602 -87956.2840 1256.3778 0.0000 0.0000 0.0000 -74939.8524 0.0000 -74939.8524 -74939.8524 0.0000 -4832.5874 -4772.0992 329585.6008 -4832.5874 -4772.0992 LINE MINIMIZER BRACKET: DX 4.98839e-05 0.000178057 DU -0.010433 0.384176 DUDX -1124.85 95.2468 4453.89 PRESSURE: 956 -4952.64 -156.304 -99.4219 -156.304 -4968.36 34.1283 -99.4219 34.1283 -4581.17 GPRESSURE: 956 -4887.89 -173.01 -98.9579 -155.288 -4901.65 28.4688 -95.0687 37.0321 -4525.76 ENERGY: 956 2478.7726 3584.8894 5682.9558 14.4957 -87957.6570 1256.6731 0.0000 0.0000 0.0000 -74939.8704 0.0000 -74939.8704 -74939.8704 0.0000 -4834.0591 -4771.7643 329585.6008 -4834.0591 -4771.7643 LINE MINIMIZER BRACKET: DX 4.20794e-05 7.80452e-06 DU -0.0180275 0.00759448 DUDX -1124.85 -95.6021 95.2468 PRESSURE: 957 -4952.68 -156.293 -99.4188 -156.293 -4968.39 34.1383 -99.4188 34.1383 -4581.2 GPRESSURE: 957 -4887.88 -173.005 -98.9515 -155.281 -4901.65 28.4738 -95.068 37.0393 -4525.75 ENERGY: 957 2478.7880 3584.8938 5682.9554 14.4963 -87957.6851 1256.6786 0.0000 0.0000 0.0000 -74939.8729 0.0000 -74939.8729 -74939.8729 0.0000 -4834.0897 -4771.7612 329585.6008 -4834.0897 -4771.7612 LINE MINIMIZER BRACKET: DX 7.80452e-07 7.02407e-06 DU -0.00254071 0.0101352 DUDX -95.6021 -76.5305 95.2468 PRESSURE: 958 -4952.71 -156.279 -99.4228 -156.279 -4968.42 34.1479 -99.4228 34.1479 -4581.22 GPRESSURE: 958 -4887.88 -172.996 -98.9529 -155.271 -4901.64 28.4788 -95.0741 37.0465 -4525.75 ENERGY: 958 2478.8018 3584.8978 5682.9550 14.4969 -87957.7093 1256.6836 0.0000 0.0000 0.0000 -74939.8742 0.0000 -74939.8742 -74939.8742 0.0000 -4834.1162 -4771.7571 329585.6008 -4834.1162 -4771.7571 LINE MINIMIZER BRACKET: DX 7.02407e-07 6.32166e-06 DU -0.00122176 0.0113569 DUDX -76.5305 -59.3835 95.2468 PRESSURE: 959 -4952.74 -156.271 -99.4234 -156.271 -4968.44 34.1541 -99.4234 34.1541 -4581.24 GPRESSURE: 959 -4887.88 -172.993 -98.9511 -155.267 -4901.64 28.4809 -95.0766 37.0503 -4525.74 ENERGY: 959 2478.8143 3584.9013 5682.9547 14.4975 -87957.7304 1256.6881 0.0000 0.0000 0.0000 -74939.8746 0.0000 -74939.8746 -74939.8746 0.0000 -4834.1390 -4771.7526 329585.6008 -4834.1390 -4771.7526 LINE MINIMIZER BRACKET: DX 6.32166e-07 5.68949e-06 DU -0.000400685 0.0117576 DUDX -59.3835 -43.9198 95.2468 PRESSURE: 960 -4952.76 -156.26 -99.4222 -156.26 -4968.46 34.155 -99.4222 34.155 -4581.25 GPRESSURE: 960 -4887.87 -172.988 -98.9475 -155.26 -4901.63 28.4783 -95.077 37.0495 -4525.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2478.8255 3584.9045 5682.9544 14.4980 -87957.7454 1256.6921 0.0000 0.0000 0.0000 -74939.8709 0.0000 -74939.8709 -74939.8709 0.0000 -4834.1549 -4771.7439 329585.6008 -4834.1549 -4771.7439 LINE MINIMIZER BRACKET: DX 6.32166e-07 5.68949e-07 DU -0.000400685 0.00365082 DUDX -59.3835 -43.9198 -29.9729 PRESSURE: 961 -4952.74 -156.271 -99.4234 -156.271 -4968.44 34.1541 -99.4234 34.1541 -4581.24 GPRESSURE: 961 -4887.88 -172.993 -98.9511 -155.267 -4901.64 28.4809 -95.0766 37.0503 -4525.74 ENERGY: 961 2478.8143 3584.9013 5682.9547 14.4975 -87957.7304 1256.6881 0.0000 0.0000 0.0000 -74939.8745 0.0000 -74939.8745 -74939.8745 0.0000 -4834.1390 -4771.7526 329585.6008 -4834.1390 -4771.7526 LINE MINIMIZER REDUCING GRADIENT FROM 28681 TO 28.681 PRESSURE: 962 -4931.8 -158.638 -96.6448 -158.638 -4949.09 40.5177 -96.6448 40.5177 -4576.49 GPRESSURE: 962 -4884.5 -177.124 -97.5222 -159.913 -4902.89 33.1367 -95.8488 41.2495 -4536.26 ENERGY: 962 2471.9451 3584.2628 5682.6520 14.3072 -87968.6264 1261.9378 0.0000 0.0000 0.0000 -74953.5215 0.0000 -74953.5215 -74953.5215 0.0000 -4819.1264 -4774.5494 329585.6008 -4819.1264 -4774.5494 PRESSURE: 963 -4918.52 -160.548 -94.0145 -160.548 -4937.66 46.7557 -94.0145 46.7557 -4579.93 GPRESSURE: 963 -4880.79 -180.995 -96.1351 -164.301 -4904.14 37.7264 -96.6952 45.3962 -4547.15 ENERGY: 963 2472.5185 3586.3362 5682.4580 14.2087 -87979.7485 1268.3682 0.0000 0.0000 0.0000 -74955.8589 0.0000 -74955.8589 -74955.8589 0.0000 -4812.0340 -4777.3572 329585.6008 -4812.0340 -4777.3572 PRESSURE: 964 -4916.25 -163.419 -88.9979 -163.419 -4938.19 59.0343 -88.9979 59.0343 -4611.48 GPRESSURE: 964 -4873.71 -188.359 -93.3519 -172.659 -4906.24 46.9616 -98.4807 53.7512 -4570.16 ENERGY: 964 2496.0870 3598.6310 5682.3878 14.2966 -88003.1192 1284.9551 0.0000 0.0000 0.0000 -74926.7617 0.0000 -74926.7617 -74926.7617 0.0000 -4821.9740 -4783.3714 329585.6008 -4821.9740 -4783.3714 LINE MINIMIZER BRACKET: DX 0.000670012 0.00134002 DU -2.33742 29.0972 DUDX -12007.5 4740.68 38636.9 PRESSURE: 965 -4921.52 -160.078 -94.7373 -160.078 -4940.05 45.0357 -94.7373 45.0357 -4578.07 GPRESSURE: 965 -4881.86 -179.94 -96.5076 -163.095 -4903.69 36.4786 -96.422 44.2708 -4543.94 ENERGY: 965 2471.5896 3585.4608 5682.5028 14.2275 -87976.4759 1266.3924 0.0000 0.0000 0.0000 -74956.3028 0.0000 -74956.3028 -74956.3028 0.0000 -4813.2135 -4776.4960 329585.6008 -4813.2135 -4776.4960 LINE MINIMIZER BRACKET: DX 0.000477024 0.000192988 DU -2.78127 0.443854 DUDX -12007.5 -93.9785 4740.68 PRESSURE: 966 -4921.22 -160.107 -94.6419 -160.107 -4939.75 45.1889 -94.6419 45.1889 -4578.21 GPRESSURE: 966 -4881.78 -180.027 -96.4476 -163.197 -4903.71 36.5852 -96.4261 44.3648 -4544.24 ENERGY: 966 2471.6546 3585.5382 5682.4979 14.2253 -87976.7972 1266.5854 0.0000 0.0000 0.0000 -74956.2957 0.0000 -74956.2957 -74956.2957 0.0000 -4813.0601 -4776.5753 329585.6008 -4813.0601 -4776.5753 LINE MINIMIZER BRACKET: DX 0.000477024 1.92988e-05 DU -2.78127 0.00708578 DUDX -12007.5 -93.9785 389.025 PRESSURE: 967 -4921.49 -160.079 -94.7237 -160.079 -4940.01 45.0514 -94.7237 45.0514 -4578.08 GPRESSURE: 967 -4881.85 -179.947 -96.4976 -163.104 -4903.69 36.4899 -96.4188 44.2801 -4543.97 ENERGY: 967 2471.5959 3585.4686 5682.5023 14.2273 -87976.5064 1266.4120 0.0000 0.0000 0.0000 -74956.3003 0.0000 -74956.3003 -74956.3003 0.0000 -4813.1951 -4776.5017 329585.6008 -4813.1951 -4776.5017 LINE MINIMIZER BRACKET: DX 0.000477024 1.96651e-06 DU -2.78127 0.00251315 DUDX -12007.5 -93.9785 -44.7532 PRESSURE: 968 -4921.52 -160.078 -94.7373 -160.078 -4940.05 45.0357 -94.7373 45.0357 -4578.07 GPRESSURE: 968 -4881.86 -179.94 -96.5076 -163.095 -4903.69 36.4786 -96.422 44.2708 -4543.94 ENERGY: 968 2471.5896 3585.4608 5682.5028 14.2275 -87976.4759 1266.3924 0.0000 0.0000 0.0000 -74956.3028 0.0000 -74956.3028 -74956.3028 0.0000 -4813.2135 -4776.4960 329585.6008 -4813.2135 -4776.4960 LINE MINIMIZER REDUCING GRADIENT FROM 29362.9 TO 29.3629 PRESSURE: 969 -4887.97 -162.795 -94.0304 -162.795 -4902.17 45.1947 -94.0304 45.1947 -4536.14 GPRESSURE: 969 -4880.14 -178.124 -98.1266 -162.217 -4897.25 36.185 -101.032 44.5093 -4527.83 ENERGY: 969 2463.7587 3585.7684 5682.1584 13.5507 -87985.5105 1271.1232 0.0000 0.0000 0.0000 -74969.1511 0.0000 -74969.1511 -74969.1511 0.0000 -4775.4280 -4768.4098 329585.6008 -4775.4280 -4768.4098 PRESSURE: 970 -4862.59 -165.234 -93.3387 -165.234 -4872.3 45.347 -93.3387 45.347 -4503.42 GPRESSURE: 970 -4878.58 -176.281 -99.7214 -161.288 -4890.75 36.0399 -105.686 44.9303 -4512.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2464.4293 3589.0696 5681.9575 13.0041 -87994.9609 1277.0300 0.0000 0.0000 0.0000 -74969.4704 0.0000 -74969.4704 -74969.4704 0.0000 -4746.1027 -4760.7570 329585.6008 -4746.1027 -4760.7570 PRESSURE: 971 -4836.11 -169.261 -91.6659 -169.261 -4836.61 45.8466 -91.6659 45.8466 -4464.58 GPRESSURE: 971 -4875.58 -172.436 -102.644 -159.263 -4877.59 36.3931 -114.796 46.577 -4485.79 ENERGY: 971 2491.3513 3604.6354 5681.9687 12.2995 -88014.9056 1292.5518 0.0000 0.0000 0.0000 -74932.0989 0.0000 -74932.0989 -74932.0989 0.0000 -4712.4334 -4746.3197 329585.6008 -4712.4334 -4746.3197 LINE MINIMIZER BRACKET: DX 0.000654065 0.00130813 DU -0.319371 37.3715 DUDX -10116 9181.96 48107.7 PRESSURE: 972 -4873.68 -164.125 -93.6352 -164.125 -4885.49 45.2532 -93.6352 45.2532 -4517.78 GPRESSURE: 972 -4879.36 -177.171 -98.9346 -161.749 -4893.85 36.0644 -103.441 44.6792 -4519.84 ENERGY: 972 2463.0506 3587.1294 5682.0353 13.2474 -87990.4316 1274.0764 0.0000 0.0000 0.0000 -74970.8925 0.0000 -74970.8925 -74970.8925 0.0000 -4758.9834 -4764.3497 329585.6008 -4758.9834 -4764.3497 LINE MINIMIZER BRACKET: DX 0.000343545 0.000310519 DU -1.74142 1.42205 DUDX -10116 10.5055 9181.96 LINE MINIMIZER REDUCING GRADIENT FROM 27146.9 TO 27.1469 PRESSURE: 973 -4869.51 -165.678 -99.3679 -165.678 -4881.81 50.0934 -99.3679 50.0934 -4522.15 GPRESSURE: 973 -4877.98 -173.743 -102.291 -158.377 -4890.79 42.1764 -110.643 51.8026 -4524.13 ENERGY: 973 2464.1420 3588.8871 5681.6699 12.6524 -88011.0652 1279.7982 0.0000 0.0000 0.0000 -74983.9155 0.0000 -74983.9155 -74983.9155 0.0000 -4757.8240 -4764.3004 329585.6008 -4757.8240 -4764.3004 PRESSURE: 974 -4873.14 -167.125 -105.138 -167.125 -4885.84 54.8919 -105.138 54.8919 -4534.09 GPRESSURE: 974 -4876.91 -170.497 -105.601 -155.2 -4887.83 48.4055 -117.83 59.0858 -4528.65 ENERGY: 974 2471.9440 3593.2607 5681.4080 12.1810 -88032.1054 1286.5958 0.0000 0.0000 0.0000 -74986.7158 0.0000 -74986.7158 -74986.7158 0.0000 -4764.3579 -4764.4622 329585.6008 -4764.3579 -4764.4622 PRESSURE: 975 -4902.45 -169.425 -116.469 -169.425 -4916.76 64.6481 -116.469 64.6481 -4580.58 GPRESSURE: 975 -4874.29 -164.207 -111.752 -149.162 -4881.92 61.5013 -131.824 74.3967 -4538.27 ENERGY: 975 2507.7942 3609.8611 5681.1861 11.6120 -88075.0227 1303.5707 0.0000 0.0000 0.0000 -74960.9987 0.0000 -74960.9987 -74960.9987 0.0000 -4799.9292 -4764.8260 329585.6008 -4799.9292 -4764.8260 LINE MINIMIZER BRACKET: DX 0.000670233 0.00134047 DU -2.80029 25.7171 DUDX -11790.3 3639.99 34862.9 PRESSURE: 976 -4871.58 -166.798 -103.81 -166.798 -4884.21 53.7635 -103.81 53.7635 -4530.62 GPRESSURE: 976 -4877.11 -171.237 -104.853 -155.921 -4888.5 46.9323 -116.177 57.3604 -4527.57 ENERGY: 976 2469.5276 3592.0089 5681.4598 12.2797 -88027.1594 1284.9154 0.0000 0.0000 0.0000 -74986.9680 0.0000 -74986.9680 -74986.9680 0.0000 -4762.1379 -4764.3931 329585.6008 -4762.1379 -4764.3931 LINE MINIMIZER BRACKET: DX 0.000514207 0.000156026 DU -3.05247 0.252176 DUDX -11790.3 39.1605 3639.99 PRESSURE: 977 -4871.18 -166.701 -103.369 -166.701 -4883.77 53.3966 -103.369 53.3966 -4529.6 GPRESSURE: 977 -4877.21 -171.497 -104.603 -156.173 -4888.73 46.4529 -115.627 56.8013 -4527.24 ENERGY: 977 2468.8111 3591.6274 5681.4781 12.3137 -88025.5529 1284.3747 0.0000 0.0000 0.0000 -74986.9479 0.0000 -74986.9479 -74986.9479 0.0000 -4761.5192 -4764.3949 329585.6008 -4761.5192 -4764.3949 LINE MINIMIZER BRACKET: DX 5.14207e-05 0.000156026 DU -0.0201253 0.252176 DUDX -1146 39.1605 3639.99 PRESSURE: 978 -4871.55 -166.785 -103.77 -166.785 -4884.17 53.7255 -103.77 53.7255 -4530.52 GPRESSURE: 978 -4877.13 -171.26 -104.831 -155.944 -4888.52 46.8828 -116.126 57.3028 -4527.54 ENERGY: 978 2469.4542 3591.9701 5681.4616 12.2830 -88027.0039 1284.8610 0.0000 0.0000 0.0000 -74986.9740 0.0000 -74986.9740 -74986.9740 0.0000 -4762.0802 -4764.3993 329585.6008 -4762.0802 -4764.3993 LINE MINIMIZER BRACKET: DX 4.62786e-05 5.14207e-06 DU -0.026147 0.00602176 DUDX -1146 -79.3864 39.1605 PRESSURE: 979 -4871.56 -166.786 -103.773 -166.786 -4884.17 53.7304 -103.773 53.7304 -4530.53 GPRESSURE: 979 -4877.13 -171.257 -104.833 -155.941 -4888.52 46.8887 -116.13 57.3099 -4527.54 ENERGY: 979 2469.4615 3591.9739 5681.4614 12.2827 -88027.0190 1284.8665 0.0000 0.0000 0.0000 -74986.9729 0.0000 -74986.9729 -74986.9729 0.0000 -4762.0853 -4764.3979 329585.6008 -4762.0853 -4764.3979 LINE MINIMIZER BRACKET: DX 4.62786e-05 5.14207e-07 DU -0.026147 0.00107897 DUDX -1146 -79.3864 -67.5426 PRESSURE: 980 -4871.55 -166.785 -103.77 -166.785 -4884.17 53.7255 -103.77 53.7255 -4530.52 GPRESSURE: 980 -4877.13 -171.26 -104.831 -155.944 -4888.52 46.8827 -116.126 57.3028 -4527.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2469.4542 3591.9701 5681.4616 12.2830 -88027.0039 1284.8610 0.0000 0.0000 0.0000 -74986.9740 0.0000 -74986.9740 -74986.9740 0.0000 -4762.0802 -4764.3993 329585.6008 -4762.0802 -4764.3993 LINE MINIMIZER REDUCING GRADIENT FROM 26537.8 TO 26.5378 PRESSURE: 981 -4886.29 -158.219 -104.362 -158.219 -4899.39 57.9533 -104.362 57.9533 -4546.18 GPRESSURE: 981 -4877.27 -162.768 -102.979 -148.318 -4890.81 52.2795 -114.669 61.2732 -4531.84 ENERGY: 981 2472.1778 3592.8812 5680.8346 12.1605 -88050.5530 1292.4013 0.0000 0.0000 0.0000 -75000.0976 0.0000 -75000.0976 -75000.0976 0.0000 -4777.2855 -4766.6379 329585.6008 -4777.2855 -4766.6379 PRESSURE: 982 -4908.42 -149.36 -104.925 -149.36 -4921.62 62.0673 -104.925 62.0673 -4568.89 GPRESSURE: 982 -4877.7 -154.222 -101.051 -140.633 -4892.96 57.7567 -113.176 65.3302 -4536.32 ENERGY: 982 2481.1436 3596.0466 5680.3030 12.1415 -88074.3664 1300.9536 0.0000 0.0000 0.0000 -75003.7781 0.0000 -75003.7781 -75003.7781 0.0000 -4799.6451 -4768.9968 329585.6008 -4799.6451 -4768.9968 PRESSURE: 983 -4974.99 -131.214 -106.073 -131.214 -4986.94 70.016 -106.073 70.016 -4635.1 GPRESSURE: 983 -4879.52 -137.303 -97.075 -125.483 -4896.76 69.0361 -110.202 73.7526 -4545.47 ENERGY: 983 2517.9676 3609.1363 5679.5325 12.4158 -88122.7556 1321.2395 0.0000 0.0000 0.0000 -74982.4640 0.0000 -74982.4640 -74982.4640 0.0000 -4865.6781 -4773.9180 329585.6008 -4865.6781 -4773.9180 LINE MINIMIZER BRACKET: DX 0.000668546 0.00133709 DU -3.68047 21.3141 DUDX -12525.3 1579.18 30206.2 PRESSURE: 984 -4905.57 -150.386 -104.858 -150.386 -4918.79 61.5811 -104.858 61.5811 -4566.04 GPRESSURE: 984 -4877.62 -155.203 -101.262 -141.517 -4892.72 57.111 -113.34 64.8403 -4535.84 ENERGY: 984 2479.8343 3595.5822 5680.3575 12.1385 -88071.6961 1299.9492 0.0000 0.0000 0.0000 -75003.8345 0.0000 -75003.8345 -75003.8345 0.0000 -4796.7960 -4768.7242 329585.6008 -4796.7960 -4768.7242 LINE MINIMIZER BRACKET: DX 0.000594033 7.4513e-05 DU -3.73686 0.0563872 DUDX -12525.3 1.82837 1579.18 LINE MINIMIZER REDUCING GRADIENT FROM 32003.4 TO 32.0034 PRESSURE: 985 -4900.43 -156.455 -106.423 -156.455 -4909.73 61.3112 -106.423 61.3112 -4542.08 GPRESSURE: 985 -4877.79 -160.074 -101.316 -147.818 -4889.73 58.097 -112.821 62.9966 -4518.43 ENERGY: 985 2476.5867 3593.7610 5679.5740 12.3776 -88086.6653 1307.7659 0.0000 0.0000 0.0000 -75016.6002 0.0000 -75016.6002 -75016.6002 0.0000 -4784.0822 -4761.9829 329585.6008 -4784.0822 -4761.9829 PRESSURE: 986 -4904.34 -162.838 -107.946 -162.838 -4909.23 60.8101 -107.946 60.8101 -4526.74 GPRESSURE: 986 -4878.5 -165.441 -101.301 -154.619 -4886.78 58.9865 -112.277 61.0769 -4501.43 ENERGY: 986 2482.4460 3594.6745 5678.9043 12.7237 -88101.9190 1316.8289 0.0000 0.0000 0.0000 -75016.3415 0.0000 -75016.3415 -75016.3415 0.0000 -4780.1029 -4755.5720 329585.6008 -4780.1029 -4755.5720 LINE MINIMIZER BRACKET: DX 0.000600892 0.000600892 DU -12.7657 0.258633 DUDX -32003.4 -10487 11125.9 PRESSURE: 987 -4901.17 -159.52 -107.102 -159.52 -4908.35 61.1607 -107.102 61.1607 -4533.6 GPRESSURE: 987 -4878.05 -162.628 -101.266 -151.059 -4888.23 58.5956 -112.506 62.1497 -4510.18 ENERGY: 987 2478.2631 3593.8586 5679.2380 12.5308 -88093.9177 1311.9603 0.0000 0.0000 0.0000 -75018.0670 0.0000 -75018.0670 -75018.0670 0.0000 -4781.0385 -4758.8205 329585.6008 -4781.0385 -4758.8205 LINE MINIMIZER BRACKET: DX 0.000288601 0.000312291 DU -1.4668 1.72543 DUDX -10487 -121.078 11125.9 PRESSURE: 988 -4901.43 -159.855 -107.195 -159.855 -4908.33 61.1293 -107.195 61.1293 -4532.84 GPRESSURE: 988 -4878.15 -162.911 -101.28 -151.417 -4888.09 58.6364 -112.494 62.0443 -4509.32 ENERGY: 988 2478.5705 3593.9070 5679.2033 12.5488 -88094.7371 1312.4316 0.0000 0.0000 0.0000 -75018.0760 0.0000 -75018.0760 -75018.0760 0.0000 -4780.8657 -4758.5188 329585.6008 -4780.8657 -4758.5188 LINE MINIMIZER BRACKET: DX 3.12291e-05 0.000281062 DU -0.00904311 1.73447 DUDX -121.078 1002.03 11125.9 PRESSURE: 989 -4901.31 -159.737 -107.17 -159.737 -4908.33 61.1331 -107.17 61.1331 -4533.14 GPRESSURE: 989 -4878.1 -162.812 -101.285 -151.289 -4888.14 58.6118 -112.51 62.0778 -4509.66 ENERGY: 989 2478.4483 3593.8873 5679.2167 12.5418 -88094.4159 1312.2484 0.0000 0.0000 0.0000 -75018.0734 0.0000 -75018.0734 -75018.0734 0.0000 -4780.9261 -4758.6322 329585.6008 -4780.9261 -4758.6322 LINE MINIMIZER BRACKET: DX 1.21138e-05 0.000281062 DU -0.00261448 1.73447 DUDX 566.445 1002.03 11125.9 PRESSURE: 990 -4901.43 -159.855 -107.195 -159.855 -4908.33 61.1293 -107.195 61.1293 -4532.84 GPRESSURE: 990 -4878.15 -162.911 -101.28 -151.417 -4888.09 58.6364 -112.494 62.0443 -4509.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2478.5705 3593.9070 5679.2033 12.5488 -88094.7371 1312.4316 0.0000 0.0000 0.0000 -75018.0760 0.0000 -75018.0760 -75018.0760 0.0000 -4780.8657 -4758.5188 329585.6008 -4780.8657 -4758.5188 LINE MINIMIZER REDUCING GRADIENT FROM 27864.7 TO 27.8647 PRESSURE: 991 -4887 -160.96 -107.88 -160.96 -4893.98 60.9094 -107.88 60.9094 -4525.9 GPRESSURE: 991 -4876.18 -162.911 -101.606 -151.116 -4884.21 59.0271 -112.777 61.0054 -4511.08 ENERGY: 991 2474.1312 3591.3666 5678.7480 12.7494 -88098.7258 1316.2085 0.0000 0.0000 0.0000 -75025.5221 0.0000 -75025.5221 -75025.5221 0.0000 -4768.9616 -4757.1555 329585.6008 -4768.9616 -4757.1555 PRESSURE: 992 -4874.51 -162.044 -108.458 -162.044 -4881.71 60.7297 -108.458 60.7297 -4520.9 GPRESSURE: 992 -4874.26 -162.922 -101.819 -150.826 -4880.48 59.484 -112.949 60.0438 -4512.9 ENERGY: 992 2471.3237 3589.4832 5678.3220 12.9852 -88102.8289 1320.2640 0.0000 0.0000 0.0000 -75030.4509 0.0000 -75030.4509 -75030.4509 0.0000 -4759.0427 -4755.8794 329585.6008 -4759.0427 -4755.8794 PRESSURE: 993 -4855.58 -164.176 -109.778 -164.176 -4863.1 60.3614 -109.778 60.3614 -4516.58 GPRESSURE: 993 -4870.8 -163.007 -102.363 -150.288 -4873.12 60.4768 -113.452 58.1927 -4516.65 ENERGY: 993 2470.6049 3587.6887 5677.5585 13.5614 -88111.3352 1329.2324 0.0000 0.0000 0.0000 -75032.6893 0.0000 -75032.6893 -75032.6893 0.0000 -4745.0874 -4753.5226 329585.6008 -4745.0874 -4753.5226 PRESSURE: 994 -4840.62 -168.096 -112.356 -168.096 -4849.34 59.6042 -112.356 59.6042 -4530.32 GPRESSURE: 994 -4864.02 -163.126 -103.209 -149.135 -4858.66 62.7849 -114.364 54.8456 -4524.09 ENERGY: 994 2488.8321 3591.9966 5676.3893 15.1283 -88129.1455 1350.7648 0.0000 0.0000 0.0000 -75006.0344 0.0000 -75006.0344 -75006.0344 0.0000 -4740.0944 -4748.9249 329585.6008 -4740.0944 -4748.9249 LINE MINIMIZER BRACKET: DX 0.000629573 0.00125915 DU -2.23843 26.6549 DUDX -11633.6 4674.98 37693.4 PRESSURE: 995 -4860.21 -163.596 -109.408 -163.596 -4867.53 60.4267 -109.408 60.4267 -4517.05 GPRESSURE: 995 -4871.8 -162.997 -102.218 -150.459 -4875.14 60.1429 -113.313 58.6678 -4515.59 ENERGY: 995 2470.1448 3587.9309 5677.7633 13.3836 -88108.8885 1326.5673 0.0000 0.0000 0.0000 -75033.0987 0.0000 -75033.0987 -75033.0987 0.0000 -4748.2664 -4754.1767 329585.6008 -4748.2664 -4754.1767 LINE MINIMIZER BRACKET: DX 0.000450771 0.000178802 DU -2.64779 0.409357 DUDX -11633.6 33.2233 4674.98 PRESSURE: 996 -4861.49 -163.457 -109.318 -163.457 -4868.78 60.4431 -109.318 60.4431 -4517.27 GPRESSURE: 996 -4872.07 -163.006 -102.184 -150.509 -4875.69 60.0595 -113.282 58.7893 -4515.33 ENERGY: 996 2470.1120 3588.0255 5677.8164 13.3405 -88108.2890 1325.9103 0.0000 0.0000 0.0000 -75033.0842 0.0000 -75033.0842 -75033.0842 0.0000 -4749.1816 -4754.3603 329585.6008 -4749.1816 -4754.3603 LINE MINIMIZER BRACKET: DX 4.50771e-05 0.000178802 DU -0.0144379 0.409357 DUDX -1135.63 33.2233 4674.98 PRESSURE: 997 -4860.34 -163.584 -109.396 -163.584 -4867.66 60.4205 -109.396 60.4205 -4517.08 GPRESSURE: 997 -4871.83 -163 -102.212 -150.466 -4875.2 60.1266 -113.307 58.672 -4515.57 ENERGY: 997 2470.1400 3587.9398 5677.7686 13.3792 -88108.8325 1326.5013 0.0000 0.0000 0.0000 -75033.1035 0.0000 -75033.1035 -75033.1035 0.0000 -4748.3608 -4754.1999 329585.6008 -4748.3608 -4754.1999 LINE MINIMIZER BRACKET: DX 4.05694e-05 4.50771e-06 DU -0.019328 0.0048901 DUDX -1135.63 -83.6731 33.2233 PRESSURE: 998 -4860.32 -163.587 -109.397 -163.587 -4867.65 60.4205 -109.397 60.4205 -4517.08 GPRESSURE: 998 -4871.82 -163.002 -102.212 -150.467 -4875.2 60.1275 -113.308 58.671 -4515.57 ENERGY: 998 2470.1405 3587.9389 5677.7680 13.3797 -88108.8379 1326.5079 0.0000 0.0000 0.0000 -75033.1029 0.0000 -75033.1029 -75033.1029 0.0000 -4748.3510 -4754.1973 329585.6008 -4748.3510 -4754.1973 LINE MINIMIZER BRACKET: DX 4.05694e-05 4.50771e-07 DU -0.019328 0.000608009 DUDX -1135.63 -83.6731 -71.9848 PRESSURE: 999 -4860.34 -163.584 -109.396 -163.584 -4867.66 60.4206 -109.396 60.4206 -4517.08 GPRESSURE: 999 -4871.83 -163 -102.212 -150.466 -4875.2 60.1266 -113.307 58.672 -4515.57 ENERGY: 999 2470.1400 3587.9398 5677.7686 13.3792 -88108.8325 1326.5013 0.0000 0.0000 0.0000 -75033.1036 0.0000 -75033.1036 -75033.1036 0.0000 -4748.3608 -4754.1999 329585.6008 -4748.3608 -4754.1999 LINE MINIMIZER REDUCING GRADIENT FROM 24900.7 TO 24.9007 PRESSURE: 1000 -4867.93 -156.651 -107.153 -156.651 -4882.12 65.8066 -107.153 65.8066 -4525.49 GPRESSURE: 1000 -4869.87 -158.963 -100.229 -146.066 -4878.37 64.5174 -111.965 61.1903 -4514.59 TIMING: 1000 CPU: 10.3962, 0.00971256/step Wall: 10.3962, 0.00971254/step, 0.00809378 hours remaining, 3616.214844 MB of memory 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 2471.1950 3585.9159 5676.9439 13.8232 -88129.2250 1336.2726 0.0000 0.0000 0.0000 -75045.0745 0.0000 -75045.0745 -75045.0745 0.0000 -4758.5127 -4754.2769 329585.6008 -4758.5127 -4754.2769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.004 seconds, 3616.215 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, 3616.215 MB of memory in use PRESSURE: 1001 -4882.42 -149.55 -105.239 -149.55 -4903.17 70.9458 -105.239 70.9458 -4540.7 GPRESSURE: 1001 -4868.28 -154.812 -98.5352 -141.542 -4881.55 68.8061 -110.939 63.5939 -4514.09 ENERGY: 1001 2478.2384 3586.2169 5676.2297 14.4434 -88149.9316 1346.9951 0.0000 0.0000 0.0000 -75047.8080 0.0000 -75047.8080 -75047.8080 0.0000 -4775.4299 -4754.6380 329585.6008 -4775.4299 -4754.6380 PRESSURE: 1002 -4931.98 -134.737 -101.915 -134.737 -4964.37 81.4289 -101.915 81.4289 -4590.91 GPRESSURE: 1002 -4866.09 -145.983 -95.5307 -131.921 -4887.25 78.0127 -109.318 68.9741 -4513.82 ENERGY: 1002 2510.4086 3593.7890 5675.1391 16.2149 -88192.0051 1371.4573 0.0000 0.0000 0.0000 -75024.9961 0.0000 -75024.9961 -75024.9961 0.0000 -4829.0862 -4755.7189 329585.6008 -4829.0862 -4755.7189 LINE MINIMIZER BRACKET: DX 0.000667015 0.00133403 DU -2.73353 22.8119 DUDX -11034.8 2917.05 31186.7 PRESSURE: 1003 -4878.81 -151.033 -105.623 -151.033 -4898.28 69.8766 -105.623 69.8766 -4536.93 GPRESSURE: 1003 -4868.56 -155.681 -98.8776 -142.486 -4880.91 67.901 -111.14 63.0829 -4514.11 ENERGY: 1003 2476.2798 3585.9630 5676.3690 14.2999 -88145.5875 1344.6856 0.0000 0.0000 0.0000 -75047.9901 0.0000 -75047.9901 -75047.9901 0.0000 -4771.3420 -4754.5274 329585.6008 -4771.3420 -4754.5274 LINE MINIMIZER BRACKET: DX 0.000528336 0.000138679 DU -2.91568 0.182153 DUDX -11034.8 7.56016 2917.05 LINE MINIMIZER REDUCING GRADIENT FROM 25541.3 TO 25.5413 PRESSURE: 1004 -4905.31 -151.979 -111.331 -151.979 -4915.82 68.6185 -111.331 68.6185 -4552.07 GPRESSURE: 1004 -4870.51 -161.418 -105.215 -149.803 -4876.37 66.9496 -117.534 60.9394 -4510.09 ENERGY: 1004 2481.7509 3586.6135 5675.6794 14.3647 -88173.3466 1355.2736 0.0000 0.0000 0.0000 -75059.6646 0.0000 -75059.6646 -75059.6646 0.0000 -4791.0684 -4752.3254 329585.6008 -4791.0684 -4752.3254 PRESSURE: 1005 -4938.78 -152.776 -116.924 -152.776 -4940.02 67.1985 -116.924 67.1985 -4573.89 GPRESSURE: 1005 -4872.86 -167.115 -111.43 -157.07 -4871.87 66.0299 -123.784 58.8277 -4506.28 ENERGY: 1005 2493.9627 3589.3306 5675.0751 14.5009 -88201.3929 1366.8642 0.0000 0.0000 0.0000 -75061.6593 0.0000 -75061.6593 -75061.6593 0.0000 -4817.5632 -4750.3356 329585.6008 -4817.5632 -4750.3356 PRESSURE: 1006 -5025.86 -154.075 -128.583 -154.075 -5008.6 64.1703 -128.583 64.1703 -4637.99 GPRESSURE: 1006 -4877.96 -178.475 -124.283 -171.597 -4863.14 64.6013 -136.709 55.0217 -4499.61 ENERGY: 1006 2538.7548 3600.9445 5674.1212 14.9758 -88258.4340 1393.2208 0.0000 0.0000 0.0000 -75036.4170 0.0000 -75036.4170 -75036.4170 0.0000 -4890.8172 -4746.9040 329585.6008 -4890.8172 -4746.9040 LINE MINIMIZER BRACKET: DX 0.000646942 0.00129388 DU -1.99462 25.2423 DUDX -10620.4 4385.14 34771.8 PRESSURE: 1007 -4928.22 -152.544 -115.256 -152.544 -4932.22 67.6675 -115.256 67.6675 -4566.73 GPRESSURE: 1007 -4872.12 -165.437 -109.584 -154.93 -4873.18 66.3328 -121.923 59.4809 -4507.31 ENERGY: 1007 2489.6768 3588.3189 5675.2437 14.4537 -88193.1052 1363.3551 0.0000 0.0000 0.0000 -75062.0570 0.0000 -75062.0570 -75062.0570 0.0000 -4809.0569 -4750.8710 329585.6008 -4809.0569 -4750.8710 LINE MINIMIZER BRACKET: DX 0.00045701 0.000189932 DU -2.39234 0.39772 DUDX -10620.4 -30.955 4385.14 PRESSURE: 1008 -4929.28 -152.558 -115.416 -152.558 -4933.02 67.6188 -115.416 67.6188 -4567.42 GPRESSURE: 1008 -4872.22 -165.594 -109.76 -155.135 -4873.1 66.3003 -122.103 59.4143 -4507.22 ENERGY: 1008 2490.0792 3588.4121 5675.2265 14.4582 -88193.9571 1363.7020 0.0000 0.0000 0.0000 -75062.0791 0.0000 -75062.0791 -75062.0791 0.0000 -4809.9097 -4750.8460 329585.6008 -4809.9097 -4750.8460 LINE MINIMIZER BRACKET: DX 1.89932e-05 0.000170939 DU -0.0221457 0.419866 DUDX -30.955 409.89 4385.14 PRESSURE: 1009 -4929.13 -152.554 -115.396 -152.554 -4932.91 67.6286 -115.396 67.6286 -4567.32 GPRESSURE: 1009 -4872.2 -165.571 -109.739 -155.106 -4873.1 66.3075 -122.081 59.4262 -4507.21 ENERGY: 1009 2490.0265 3588.3999 5675.2287 14.4576 -88193.8371 1363.6568 0.0000 0.0000 0.0000 -75062.0676 0.0000 -75062.0676 -75062.0676 0.0000 -4809.7878 -4750.8386 329585.6008 -4809.7878 -4750.8386 LINE MINIMIZER BRACKET: DX 2.4701e-06 0.000170939 DU -0.0115574 0.419866 DUDX 352.558 409.89 4385.14 PRESSURE: 1010 -4929.28 -152.558 -115.416 -152.558 -4933.02 67.6188 -115.416 67.6188 -4567.42 GPRESSURE: 1010 -4872.22 -165.594 -109.76 -155.135 -4873.1 66.3003 -122.103 59.4143 -4507.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2490.0792 3588.4121 5675.2265 14.4582 -88193.9571 1363.7020 0.0000 0.0000 0.0000 -75062.0791 0.0000 -75062.0791 -75062.0791 0.0000 -4809.9097 -4750.8460 329585.6008 -4809.9097 -4750.8460 LINE MINIMIZER REDUCING GRADIENT FROM 31260.2 TO 31.2602 PRESSURE: 1011 -4921.62 -147.279 -120.744 -147.279 -4923.96 66.8855 -120.744 66.8855 -4570.83 GPRESSURE: 1011 -4866.52 -163.223 -116.233 -153.679 -4864.97 68.7066 -126.597 60.374 -4509.04 ENERGY: 1011 2488.3218 3588.8746 5674.4566 14.1432 -88217.7278 1376.2032 0.0000 0.0000 0.0000 -75075.7284 0.0000 -75075.7284 -75075.7284 0.0000 -4805.4697 -4746.8428 329585.6008 -4805.4697 -4746.8428 PRESSURE: 1012 -4922.07 -141.836 -126.222 -141.836 -4922.81 66.2066 -126.222 66.2066 -4581.93 GPRESSURE: 1012 -4860.78 -160.782 -122.801 -152.158 -4856.63 71.3348 -131.186 61.5613 -4510.6 ENERGY: 1012 2492.2160 3591.3262 5673.7704 13.8853 -88241.8728 1389.9620 0.0000 0.0000 0.0000 -75080.7128 0.0000 -75080.7128 -75080.7128 0.0000 -4808.9358 -4742.6704 329585.6008 -4808.9358 -4742.6704 PRESSURE: 1013 -4946.64 -130.814 -137.409 -130.814 -4944.31 64.0447 -137.409 64.0447 -4626.7 GPRESSURE: 1013 -4848.47 -155.933 -135.958 -149.181 -4839.36 76.2678 -140.458 63.6864 -4512.36 ENERGY: 1013 2517.0952 3602.1871 5672.6467 13.5422 -88291.1376 1421.4853 0.0000 0.0000 0.0000 -75064.1810 0.0000 -75064.1810 -75064.1810 0.0000 -4839.2166 -4733.3959 329585.6008 -4839.2166 -4733.3959 LINE MINIMIZER BRACKET: DX 0.000575057 0.00115011 DU -4.98443 16.5318 DUDX -16213.8 -1050.26 29843.9 PRESSURE: 1014 -4923.1 -140.715 -127.304 -140.715 -4923.61 66.0443 -127.304 66.0443 -4585.11 GPRESSURE: 1014 -4859.61 -160.269 -124.092 -151.829 -4855.02 71.8533 -132.088 61.7977 -4510.91 ENERGY: 1014 2493.6752 3592.0550 5673.6431 13.8406 -88246.7767 1392.8696 0.0000 0.0000 0.0000 -75080.6932 0.0000 -75080.6932 -75080.6932 0.0000 -4810.6090 -4741.8465 329585.6008 -4810.6090 -4741.8465 LINE MINIMIZER BRACKET: DX 0.000575057 0.000115011 DU -4.98443 0.0195679 DUDX -16213.8 -1050.26 2002.41 PRESSURE: 1015 -4922.48 -141.353 -126.652 -141.353 -4923.14 66.1436 -126.652 66.1436 -4583.27 GPRESSURE: 1015 -4860.28 -160.56 -123.321 -152.015 -4855.97 71.5647 -131.538 61.6704 -4510.74 ENERGY: 1015 2492.8161 3591.6300 5673.7152 13.8658 -88243.9929 1391.2067 0.0000 0.0000 0.0000 -75080.7591 0.0000 -75080.7591 -75080.7591 0.0000 -4809.6312 -4742.3303 329585.6008 -4809.6312 -4742.3303 LINE MINIMIZER BRACKET: DX 4.94887e-05 6.55227e-05 DU -0.0463279 0.0658958 DUDX -1050.26 262.946 2002.41 PRESSURE: 1016 -4922.44 -141.407 -126.609 -141.407 -4923.1 66.1415 -126.609 66.1415 -4583.12 GPRESSURE: 1016 -4860.35 -160.585 -123.269 -152.032 -4856.03 71.5315 -131.504 61.6499 -4510.72 ENERGY: 1016 2492.7482 3591.5960 5673.7212 13.8679 -88243.7610 1391.0697 0.0000 0.0000 0.0000 -75080.7579 0.0000 -75080.7579 -75080.7579 0.0000 -4809.5528 -4742.3686 329585.6008 -4809.5528 -4742.3686 LINE MINIMIZER BRACKET: DX 5.42619e-06 6.55227e-05 DU -0.00122482 0.0658958 DUDX 119.115 262.946 2002.41 PRESSURE: 1017 -4922.48 -141.353 -126.652 -141.353 -4923.14 66.1436 -126.652 66.1436 -4583.27 GPRESSURE: 1017 -4860.28 -160.56 -123.321 -152.015 -4855.97 71.5647 -131.538 61.6703 -4510.74 ENERGY: 1017 2492.8161 3591.6300 5673.7152 13.8658 -88243.9929 1391.2067 0.0000 0.0000 0.0000 -75080.7591 0.0000 -75080.7591 -75080.7591 0.0000 -4809.6312 -4742.3303 329585.6008 -4809.6312 -4742.3303 LINE MINIMIZER REDUCING GRADIENT FROM 31051.9 TO 31.0519 PRESSURE: 1018 -4875.88 -138.068 -123.03 -138.068 -4896.04 70.6092 -123.03 70.6092 -4537.8 GPRESSURE: 1018 -4846.57 -153.327 -121.034 -146.602 -4856.81 76.5205 -127.609 66.7876 -4495.21 ENERGY: 1018 2484.0540 3590.7544 5672.9513 13.3678 -88258.3081 1404.1639 0.0000 0.0000 0.0000 -75093.0167 0.0000 -75093.0167 -75093.0167 0.0000 -4769.9069 -4732.8637 329585.6008 -4769.9069 -4732.8637 PRESSURE: 1019 -4838.07 -134.878 -119.484 -134.878 -4876.9 74.8824 -119.484 74.8824 -4500.15 GPRESSURE: 1019 -4833.5 -146.247 -118.745 -141.358 -4857.62 81.4497 -123.671 71.9139 -4479.73 ENERGY: 1019 2482.9467 3592.2457 5672.2813 12.9793 -88273.0158 1418.3977 0.0000 0.0000 0.0000 -75094.1651 0.0000 -75094.1651 -75094.1651 0.0000 -4738.3723 -4723.6178 329585.6008 -4738.3723 -4723.6178 PRESSURE: 1020 -4787.53 -128.101 -112.941 -128.101 -4862.16 83.0915 -112.941 83.0915 -4447.78 GPRESSURE: 1020 -4807.83 -131.845 -114.525 -130.626 -4858.92 91.5169 -116.156 82.4717 -4448.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2503.6967 3602.3363 5671.2224 12.5307 -88303.1664 1450.9188 0.0000 0.0000 0.0000 -75062.4615 0.0000 -75062.4615 -75062.4615 0.0000 -4699.1540 -4705.0415 329585.6008 -4699.1540 -4705.0415 LINE MINIMIZER BRACKET: DX 0.000576315 0.00115263 DU -1.14842 31.7037 DUDX -11667.8 7782.32 47064.8 PRESSURE: 1021 -4851.98 -136.137 -120.9 -136.137 -4883.49 73.2122 -120.9 73.2122 -4514.13 GPRESSURE: 1021 -4838.54 -149.045 -119.666 -143.427 -4857.22 79.4966 -125.248 69.8753 -4485.81 ENERGY: 1021 2482.4711 3591.3684 5672.5367 13.1208 -88267.0433 1412.5754 0.0000 0.0000 0.0000 -75094.9709 0.0000 -75094.9709 -75094.9709 0.0000 -4749.8643 -4727.1911 329585.6008 -4749.8643 -4727.1911 LINE MINIMIZER BRACKET: DX 0.0003469 0.000229415 DU -1.95418 0.805763 DUDX -11667.8 29.5297 7782.32 LINE MINIMIZER REDUCING GRADIENT FROM 27220.3 TO 27.2203 PRESSURE: 1022 -4812.05 -140.712 -118.37 -140.712 -4844.79 71.1804 -118.37 71.1804 -4468.59 GPRESSURE: 1022 -4819.58 -148.26 -117.538 -145.782 -4840.23 76.1844 -121.193 67.9386 -4465.07 ENERGY: 1022 2475.9674 3591.0048 5671.8233 12.8813 -88282.5975 1424.2136 0.0000 0.0000 0.0000 -75106.7071 0.0000 -75106.7071 -75106.7071 0.0000 -4708.4771 -4708.2943 329585.6008 -4708.4771 -4708.2943 PRESSURE: 1023 -4779.53 -144.975 -115.926 -144.975 -4812.82 69.198 -115.926 69.198 -4429.6 GPRESSURE: 1023 -4800.86 -147.274 -115.476 -147.933 -4823.13 73.0238 -117.187 66.1461 -4444.13 ENERGY: 1023 2476.0217 3592.9229 5671.2046 12.7972 -88298.2205 1436.9097 0.0000 0.0000 0.0000 -75108.3645 0.0000 -75108.3645 -75108.3645 0.0000 -4673.9832 -4689.3714 329585.6008 -4673.9832 -4689.3714 PRESSURE: 1024 -4736.81 -153.306 -111.036 -153.306 -4770.19 65.3162 -111.036 65.3162 -4372.4 GPRESSURE: 1024 -4764.24 -145.398 -111.243 -152.371 -4789.64 67.1411 -109.069 62.9936 -4402.76 ENERGY: 1024 2495.8207 3603.5946 5670.2515 13.1040 -88330.4670 1465.6335 0.0000 0.0000 0.0000 -75082.0626 0.0000 -75082.0626 -75082.0626 0.0000 -4626.4661 -4652.2149 329585.6008 -4626.4661 -4652.2149 LINE MINIMIZER BRACKET: DX 0.000610746 0.00122149 DU -1.65737 26.3019 DUDX -11009.6 5246.6 38028.6 PRESSURE: 1025 -4789.4 -143.614 -116.712 -143.614 -4822.49 69.841 -116.712 69.841 -4441.75 GPRESSURE: 1025 -4806.97 -147.633 -116.137 -147.258 -4828.66 74.0432 -118.494 66.7138 -4451.07 ENERGY: 1025 2475.2796 3592.0389 5671.3980 12.8076 -88293.0257 1432.6066 0.0000 0.0000 0.0000 -75108.8950 0.0000 -75108.8950 -75108.8950 0.0000 -4684.5459 -4695.5679 329585.6008 -4684.5459 -4695.5679 LINE MINIMIZER BRACKET: DX 0.000409475 0.000201271 DU -2.18796 0.530588 DUDX -11009.6 -117.732 5246.6 PRESSURE: 1026 -4788.36 -143.734 -116.63 -143.734 -4821.44 69.7816 -116.63 69.7816 -4440.45 GPRESSURE: 1026 -4806.34 -147.58 -116.066 -147.308 -4828.06 73.9447 -118.361 66.6607 -4450.32 ENERGY: 1026 2475.3218 3592.1161 5671.3782 12.8058 -88293.5109 1433.0316 0.0000 0.0000 0.0000 -75108.8574 0.0000 -75108.8574 -75108.8574 0.0000 -4683.4162 -4694.9088 329585.6008 -4683.4162 -4694.9088 LINE MINIMIZER BRACKET: DX 0.000409475 2.01271e-05 DU -2.18796 0.0376553 DUDX -11009.6 -117.732 418.292 PRESSURE: 1027 -4789.3 -143.629 -116.706 -143.629 -4822.39 69.8345 -116.706 69.8345 -4441.62 GPRESSURE: 1027 -4806.91 -147.63 -116.131 -147.265 -4828.6 74.0327 -118.482 66.7081 -4451 ENERGY: 1027 2475.2835 3592.0465 5671.3960 12.8075 -88293.0777 1432.6490 0.0000 0.0000 0.0000 -75108.8953 0.0000 -75108.8953 -75108.8953 0.0000 -4684.4366 -4695.5062 329585.6008 -4684.4366 -4695.5062 LINE MINIMIZER BRACKET: DX 2.01271e-06 1.81143e-05 DU -0.000213147 0.0378685 DUDX -117.732 -64.1342 418.292 PRESSURE: 1028 -4789.21 -143.642 -116.709 -143.642 -4822.29 69.83 -116.709 69.83 -4441.5 GPRESSURE: 1028 -4806.85 -147.627 -116.135 -147.271 -4828.55 74.0244 -118.481 66.7038 -4450.94 ENERGY: 1028 2475.2871 3592.0534 5671.3942 12.8073 -88293.1196 1432.6872 0.0000 0.0000 0.0000 -75108.8905 0.0000 -75108.8905 -75108.8905 0.0000 -4684.3327 -4695.4452 329585.6008 -4684.3327 -4695.4452 LINE MINIMIZER BRACKET: DX 2.01271e-06 1.81143e-06 DU -0.000213147 0.0047972 DUDX -117.732 -64.1342 -15.9472 PRESSURE: 1029 -4789.3 -143.629 -116.706 -143.629 -4822.39 69.8345 -116.706 69.8345 -4441.62 GPRESSURE: 1029 -4806.91 -147.63 -116.131 -147.265 -4828.6 74.0327 -118.482 66.7081 -4451 ENERGY: 1029 2475.2835 3592.0465 5671.3960 12.8075 -88293.0777 1432.6490 0.0000 0.0000 0.0000 -75108.8952 0.0000 -75108.8952 -75108.8952 0.0000 -4684.4366 -4695.5062 329585.6008 -4684.4366 -4695.5062 LINE MINIMIZER REDUCING GRADIENT FROM 24893.5 TO 24.8935 PRESSURE: 1030 -4783.59 -144.942 -117.867 -144.942 -4807.02 66.458 -117.867 66.458 -4434.39 GPRESSURE: 1030 -4789 -146.792 -117.039 -148.033 -4807.92 71.8999 -116.222 65.952 -4436.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2478.5435 3593.3547 5670.7383 12.8758 -88320.1942 1444.1650 0.0000 0.0000 0.0000 -75120.5168 0.0000 -75120.5168 -75120.5168 0.0000 -4675.0011 -4677.7045 329585.6008 -4675.0011 -4677.7045 PRESSURE: 1031 -4784.27 -146.232 -118.81 -146.232 -4797.98 62.9057 -118.81 62.9057 -4433.9 GPRESSURE: 1031 -4771.11 -146.043 -117.646 -148.903 -4787.33 69.6691 -113.671 65.1099 -4421.96 ENERGY: 1031 2486.9064 3596.7421 5670.1949 13.0446 -88347.6869 1456.6220 0.0000 0.0000 0.0000 -75124.1769 0.0000 -75124.1769 -75124.1769 0.0000 -4672.0504 -4660.1343 329585.6008 -4672.0504 -4660.1343 PRESSURE: 1032 -4804.03 -148.268 -120.368 -148.268 -4798.38 55.7307 -120.368 55.7307 -4451.15 GPRESSURE: 1032 -4734.61 -144.337 -118.311 -150.428 -4745.87 65.3882 -108.022 63.6814 -4393.25 ENERGY: 1032 2519.0248 3609.7681 5669.4492 13.6955 -88402.9800 1484.4875 0.0000 0.0000 0.0000 -75106.5549 0.0000 -75106.5549 -75106.5549 0.0000 -4684.5198 -4624.5756 329585.6008 -4684.5198 -4624.5756 LINE MINIMIZER BRACKET: DX 0.000630239 0.00126048 DU -3.66008 17.622 DUDX -12061.8 842.824 26967.6 PRESSURE: 1033 -4783.88 -146.115 -118.721 -146.115 -4798.57 63.2619 -118.721 63.2619 -4433.63 GPRESSURE: 1033 -4772.86 -146.125 -117.591 -148.824 -4789.36 69.8886 -113.934 65.1918 -4423.35 ENERGY: 1033 2485.8401 3596.3097 5670.2441 13.0232 -88344.8984 1455.3331 0.0000 0.0000 0.0000 -75124.1482 0.0000 -75124.1482 -75124.1482 0.0000 -4672.0282 -4661.8567 329585.6008 -4672.0282 -4661.8567 LINE MINIMIZER BRACKET: DX 6.30239e-05 0.00126048 DU -0.0286396 17.622 DUDX -451.423 842.824 26967.6 PRESSURE: 1034 -4784.14 -146.184 -118.781 -146.184 -4798.16 63.0242 -118.781 63.0242 -4433.82 GPRESSURE: 1034 -4771.68 -146.06 -117.627 -148.866 -4787.98 69.7436 -113.757 65.14 -4422.43 ENERGY: 1034 2486.5544 3596.5994 5670.2108 13.0376 -88346.7826 1456.2022 0.0000 0.0000 0.0000 -75124.1783 0.0000 -75124.1783 -75124.1783 0.0000 -4672.0384 -4660.6958 329585.6008 -4672.0384 -4660.6958 LINE MINIMIZER BRACKET: DX 4.25506e-05 2.04733e-05 DU -0.0300824 0.00144281 DUDX -451.423 422.267 842.824 PRESSURE: 1035 -4784.08 -146.173 -118.768 -146.173 -4798.22 63.0666 -118.768 63.0666 -4433.78 GPRESSURE: 1035 -4771.89 -146.074 -117.619 -148.861 -4788.23 69.7686 -113.788 65.1484 -4422.6 ENERGY: 1035 2486.4191 3596.5445 5670.2170 13.0348 -88346.4242 1456.0394 0.0000 0.0000 0.0000 -75124.1695 0.0000 -75124.1695 -75124.1695 0.0000 -4672.0273 -4660.9057 329585.6008 -4672.0273 -4660.9057 LINE MINIMIZER BRACKET: DX 7.9556e-06 2.04733e-05 DU -0.00877577 0.00144281 DUDX 258.852 422.267 842.824 PRESSURE: 1036 -4784.14 -146.184 -118.781 -146.184 -4798.16 63.0242 -118.781 63.0242 -4433.82 GPRESSURE: 1036 -4771.68 -146.06 -117.627 -148.866 -4787.98 69.7436 -113.757 65.14 -4422.43 ENERGY: 1036 2486.5544 3596.5994 5670.2108 13.0376 -88346.7826 1456.2022 0.0000 0.0000 0.0000 -75124.1783 0.0000 -75124.1783 -75124.1783 0.0000 -4672.0384 -4660.6958 329585.6008 -4672.0384 -4660.6958 LINE MINIMIZER REDUCING GRADIENT FROM 28457.9 TO 28.4579 PRESSURE: 1037 -4778.49 -146.849 -113.849 -146.849 -4799.02 64.1836 -113.849 64.1836 -4420.95 GPRESSURE: 1037 -4761.98 -144.185 -113.543 -147.002 -4785.93 70.9538 -108.452 68.5007 -4404.44 ENERGY: 1037 2490.4605 3596.5226 5669.5247 12.9877 -88374.8923 1469.6347 0.0000 0.0000 0.0000 -75135.7621 0.0000 -75135.7621 -75135.7621 0.0000 -4666.1515 -4650.7828 329585.6008 -4666.1515 -4650.7828 PRESSURE: 1038 -4780.19 -147.308 -108.926 -147.308 -4807.32 65.1382 -108.926 65.1382 -4415.58 GPRESSURE: 1038 -4752.25 -142.175 -109.4 -145.003 -4784.07 72.0308 -103.064 71.7584 -4386.74 ENERGY: 1038 2500.4669 3598.8483 5668.9331 12.9689 -88403.2980 1484.1517 0.0000 0.0000 0.0000 -75137.9291 0.0000 -75137.9291 -75137.9291 0.0000 -4667.6977 -4641.0215 329585.6008 -4667.6977 -4641.0215 PRESSURE: 1039 -4805.91 -147.514 -99.2091 -147.514 -4845.15 66.9759 -99.2091 66.9759 -4427.73 GPRESSURE: 1039 -4732.82 -137.622 -101.02 -140.459 -4779.85 74.3996 -92.1779 78.6144 -4352.64 ENERGY: 1039 2538.8875 3610.6933 5668.0299 13.0243 -88461.0132 1516.6216 0.0000 0.0000 0.0000 -75113.7566 0.0000 -75113.7566 -75113.7566 0.0000 -4692.9298 -4621.7664 329585.6008 -4692.9298 -4621.7664 LINE MINIMIZER BRACKET: DX 0.000576933 0.00115387 DU -2.16705 24.1725 DUDX -12092.3 4355.75 37647.2 PRESSURE: 1040 -4779.05 -147.177 -110.226 -147.177 -4804.41 64.844 -110.226 64.844 -4416.25 GPRESSURE: 1040 -4754.9 -142.702 -110.498 -145.525 -4784.61 71.6977 -104.498 70.8352 -4391.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2497.1804 3597.9881 5669.0827 12.9709 -88395.6530 1480.1453 0.0000 0.0000 0.0000 -75138.2857 0.0000 -75138.2857 -75138.2857 0.0000 -4666.5674 -4643.6431 329585.6008 -4666.5674 -4643.6431 LINE MINIMIZER BRACKET: DX 0.000422038 0.000154894 DU -2.52357 0.356522 DUDX -12092.3 -70.4901 4355.75 PRESSURE: 1041 -4779.15 -147.178 -110.103 -147.178 -4804.68 64.8648 -110.103 64.8648 -4416.14 GPRESSURE: 1041 -4754.66 -142.636 -110.396 -145.46 -4784.56 71.7221 -104.363 70.9197 -4390.94 ENERGY: 1041 2497.4892 3598.0664 5669.0674 12.9706 -88396.4189 1480.5423 0.0000 0.0000 0.0000 -75138.2830 0.0000 -75138.2830 -75138.2830 0.0000 -4666.6591 -4643.3836 329585.6008 -4666.6591 -4643.3836 LINE MINIMIZER BRACKET: DX 0.000422038 1.54894e-05 DU -2.52357 0.00264148 DUDX -12092.3 -70.4901 371.749 PRESSURE: 1042 -4779.06 -147.175 -110.213 -147.175 -4804.45 64.8436 -110.213 64.8436 -4416.23 GPRESSURE: 1042 -4754.86 -142.69 -110.488 -145.514 -4784.59 71.6976 -104.483 70.8444 -4391.35 ENERGY: 1042 2497.2252 3597.9995 5669.0804 12.9709 -88395.7622 1480.2033 0.0000 0.0000 0.0000 -75138.2829 0.0000 -75138.2829 -75138.2829 0.0000 -4666.5771 -4643.6017 329585.6008 -4666.5771 -4643.6017 LINE MINIMIZER BRACKET: DX 0.000422038 2.26502e-06 DU -2.52357 0.00280904 DUDX -12092.3 -70.4901 -5.88493 PRESSURE: 1043 -4779.05 -147.177 -110.226 -147.177 -4804.41 64.844 -110.226 64.844 -4416.25 GPRESSURE: 1043 -4754.9 -142.702 -110.498 -145.525 -4784.61 71.6977 -104.498 70.8353 -4391.42 ENERGY: 1043 2497.1804 3597.9881 5669.0827 12.9709 -88395.6531 1480.1453 0.0000 0.0000 0.0000 -75138.2857 0.0000 -75138.2857 -75138.2857 0.0000 -4666.5674 -4643.6431 329585.6008 -4666.5674 -4643.6431 LINE MINIMIZER REDUCING GRADIENT FROM 26613.3 TO 26.6133 PRESSURE: 1044 -4751.22 -155.849 -106.119 -155.849 -4784.69 65.4308 -106.119 65.4308 -4406.43 GPRESSURE: 1044 -4747.35 -149.508 -106.715 -152.25 -4780.02 69.4172 -100.79 69.6905 -4393.49 ENERGY: 1044 2490.3242 3596.1965 5668.2542 12.8771 -88410.0490 1493.1113 0.0000 0.0000 0.0000 -75149.2857 0.0000 -75149.2857 -75149.2857 0.0000 -4647.4482 -4640.2899 329585.6008 -4647.4482 -4640.2899 PRESSURE: 1045 -4730.56 -164.446 -101.894 -164.446 -4771.9 65.9954 -101.894 65.9954 -4403.67 GPRESSURE: 1045 -4740.02 -156.284 -102.835 -158.902 -4775.59 67.1548 -96.966 68.5978 -4395.87 ENERGY: 1045 2489.8334 3596.7711 5667.5428 12.9033 -88424.6926 1507.0917 0.0000 0.0000 0.0000 -75150.5502 0.0000 -75150.5502 -75150.5502 0.0000 -4635.3757 -4637.1598 329585.6008 -4635.3757 -4637.1598 PRESSURE: 1046 -4710.89 -181.386 -93.5212 -181.386 -4766.88 67.071 -93.5212 67.071 -4418.63 GPRESSURE: 1046 -4726.01 -169.635 -95.2017 -171.954 -4767 62.7425 -89.3934 66.5635 -4400.88 ENERGY: 1046 2508.0694 3604.9843 5666.4687 13.3141 -88454.6707 1538.2715 0.0000 0.0000 0.0000 -75123.5627 0.0000 -75123.5627 -75123.5627 0.0000 -4632.1329 -4631.2993 329585.6008 -4632.1329 -4631.2993 LINE MINIMIZER BRACKET: DX 0.000597914 0.00119583 DU -1.26457 26.9876 DUDX -10287.5 6115.66 39270.7 PRESSURE: 1047 -4737.28 -161.273 -103.435 -161.273 -4775.79 65.7772 -103.435 65.7772 -4403.83 GPRESSURE: 1047 -4742.61 -153.787 -104.242 -156.455 -4777.17 67.9818 -98.3579 68.9829 -4394.91 ENERGY: 1047 2489.2712 3596.2819 5667.7935 12.8796 -88419.1614 1501.7767 0.0000 0.0000 0.0000 -75151.1585 0.0000 -75151.1585 -75151.1585 0.0000 -4638.9681 -4638.2301 329585.6008 -4638.9681 -4638.2301 LINE MINIMIZER BRACKET: DX 0.000375778 0.000222136 DU -1.87287 0.608298 DUDX -10287.5 10.4957 6115.66 LINE MINIMIZER REDUCING GRADIENT FROM 24184.2 TO 24.1842 PRESSURE: 1048 -4718.23 -162.348 -104.195 -162.348 -4756.6 64.7513 -104.195 64.7513 -4398.79 GPRESSURE: 1048 -4729.96 -153.739 -104.655 -157.487 -4765.01 65.2268 -98.2623 67.1868 -4399.46 ENERGY: 1048 2481.7184 3594.3125 5666.9781 12.8442 -88432.1359 1513.7377 0.0000 0.0000 0.0000 -75162.5450 0.0000 -75162.5450 -75162.5450 0.0000 -4624.5398 -4631.4762 329585.6008 -4624.5398 -4631.4762 PRESSURE: 1049 -4705.56 -163.43 -105.035 -163.43 -4743.36 63.6605 -105.035 63.6605 -4399.64 GPRESSURE: 1049 -4717.3 -153.757 -105.072 -158.623 -4752.7 62.4433 -98.2214 65.3476 -4403.87 ENERGY: 1049 2478.9051 3594.0674 5666.2548 12.9012 -88445.2042 1526.6190 0.0000 0.0000 0.0000 -75166.4568 0.0000 -75166.4568 -75166.4568 0.0000 -4616.1871 -4624.6220 329585.6008 -4616.1871 -4624.6220 PRESSURE: 1050 -4699 -165.089 -106.199 -165.089 -4735.24 61.6119 -106.199 61.6119 -4419.39 GPRESSURE: 1050 -4691.54 -153.435 -105.226 -160.555 -4728.11 57.1374 -97.492 61.9573 -4412.59 TIMING: 1050 CPU: 10.8838, 0.0097528/step Wall: 10.8838, 0.0097528/step, 0.00799188 hours remaining, 3616.214844 MB of memory 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 2487.5278 3598.7479 5665.0824 13.2915 -88471.8951 1555.2914 0.0000 0.0000 0.0000 -75151.9540 0.0000 -75151.9540 -75151.9540 0.0000 -4617.8771 -4610.7459 329585.6008 -4617.8771 -4610.7459 LINE MINIMIZER BRACKET: DX 0.000618077 0.00123615 DU -3.91181 14.5027 DUDX -12251 -275.626 23913.7 PRESSURE: 1051 -4703.74 -163.638 -105.202 -163.638 -4741.45 63.4366 -105.202 63.4366 -4400.52 GPRESSURE: 1051 -4714.72 -153.759 -105.148 -158.846 -4750.24 61.8853 -98.2033 64.9816 -4404.73 ENERGY: 1051 2478.9114 3594.2252 5666.1211 12.9237 -88447.8233 1529.3088 0.0000 0.0000 0.0000 -75166.3331 0.0000 -75166.3331 -75166.3331 0.0000 -4615.2358 -4623.2298 329585.6008 -4615.2358 -4623.2298 LINE MINIMIZER BRACKET: DX 0.000618077 0.000123615 DU -3.91181 0.123706 DUDX -12251 -275.626 2128.24 PRESSURE: 1052 -4705.34 -163.464 -105.055 -163.464 -4743.12 63.6481 -105.055 63.6481 -4399.69 GPRESSURE: 1052 -4717.02 -153.768 -105.081 -158.658 -4752.41 62.3937 -98.221 65.3213 -4403.92 ENERGY: 1052 2478.8966 3594.0811 5666.2401 12.9035 -88445.4668 1526.9076 0.0000 0.0000 0.0000 -75166.4378 0.0000 -75166.4378 -75166.4378 0.0000 -4616.0494 -4624.4478 329585.6008 -4616.0494 -4624.4478 LINE MINIMIZER BRACKET: DX 0.000618077 1.33472e-05 DU -3.91181 0.0189219 DUDX -12251 -275.626 -16.2418 PRESSURE: 1053 -4705.56 -163.43 -105.035 -163.43 -4743.36 63.6605 -105.035 63.6605 -4399.64 GPRESSURE: 1053 -4717.3 -153.757 -105.072 -158.623 -4752.7 62.4433 -98.2214 65.3476 -4403.87 ENERGY: 1053 2478.9051 3594.0674 5666.2548 12.9012 -88445.2042 1526.6190 0.0000 0.0000 0.0000 -75166.4568 0.0000 -75166.4568 -75166.4568 0.0000 -4616.1871 -4624.6220 329585.6008 -4616.1871 -4624.6220 LINE MINIMIZER REDUCING GRADIENT FROM 28073.8 TO 28.0738 PRESSURE: 1054 -4723.86 -163.775 -103.856 -163.775 -4760.47 61.3624 -103.856 61.3624 -4405.02 GPRESSURE: 1054 -4710.63 -152.602 -102.151 -158.55 -4748.98 59.9106 -93.8506 65.12 -4392.2 ENERGY: 1054 2483.5722 3592.8787 5665.3474 12.8466 -88473.4006 1540.8159 0.0000 0.0000 0.0000 -75177.9398 0.0000 -75177.9398 -75177.9398 0.0000 -4629.7810 -4617.2687 329585.6008 -4629.7810 -4617.2687 PRESSURE: 1055 -4749.58 -163.952 -102.625 -163.952 -4784.43 59.0515 -102.625 59.0515 -4417.86 GPRESSURE: 1055 -4704.22 -151.295 -99.1045 -158.362 -4745.18 57.4734 -89.343 64.9478 -4380.98 ENERGY: 1055 2494.1629 3593.8704 5664.5363 12.8374 -88501.8957 1556.0753 0.0000 0.0000 0.0000 -75180.4132 0.0000 -75180.4132 -75180.4132 0.0000 -4650.6208 -4610.1264 329585.6008 -4650.6208 -4610.1264 PRESSURE: 1056 -4822.46 -164.332 -100.176 -164.332 -4852.21 54.2661 -100.176 54.2661 -4465.66 GPRESSURE: 1056 -4691.26 -148.801 -92.8204 -158.14 -4736.63 52.7876 -80.0894 64.7123 -4359.67 ENERGY: 1056 2533.2547 3602.4021 5663.1983 12.9481 -88559.4334 1589.9723 0.0000 0.0000 0.0000 -75157.6580 0.0000 -75157.6580 -75157.6580 0.0000 -4713.4418 -4595.8531 329585.6008 -4713.4418 -4595.8531 LINE MINIMIZER BRACKET: DX 0.000570122 0.00114024 DU -2.47346 22.7553 DUDX -12181.7 3815.18 36267.3 PRESSURE: 1057 -4742.91 -163.876 -102.939 -163.876 -4778.24 59.584 -102.939 59.584 -4414.21 GPRESSURE: 1057 -4705.71 -151.565 -99.8496 -158.369 -4746.11 58.0244 -90.4284 64.9756 -4383.59 ENERGY: 1057 2491.1529 3593.4429 5664.7175 12.8356 -88495.2200 1552.4078 0.0000 0.0000 0.0000 -75180.6633 0.0000 -75180.6633 -75180.6633 0.0000 -4645.1187 -4611.8034 329585.6008 -4645.1187 -4611.8034 LINE MINIMIZER BRACKET: DX 0.000436739 0.000133383 DU -2.72352 0.250062 DUDX -12181.7 60.8996 3815.18 PRESSURE: 1058 -4740.86 -163.845 -103.038 -163.845 -4776.32 59.7702 -103.038 59.7702 -4413.11 GPRESSURE: 1058 -4706.25 -151.649 -100.089 -158.364 -4746.44 58.2173 -90.7782 64.9956 -4384.46 ENERGY: 1058 2490.2381 3593.3289 5664.7780 12.8355 -88493.0613 1551.2199 0.0000 0.0000 0.0000 -75180.6608 0.0000 -75180.6608 -75180.6608 0.0000 -4643.4305 -4612.3820 329585.6008 -4643.4305 -4612.3820 LINE MINIMIZER BRACKET: DX 4.36739e-05 0.000133383 DU -0.00248846 0.250062 DUDX -1166.79 60.8996 3815.18 PRESSURE: 1059 -4742.37 -163.859 -102.965 -163.859 -4777.74 59.6483 -102.965 59.6483 -4413.92 GPRESSURE: 1059 -4705.85 -151.576 -99.912 -158.358 -4746.19 58.0898 -90.519 64.9963 -4383.81 ENERGY: 1059 2490.9133 3593.4123 5664.7331 12.8355 -88494.6601 1552.1003 0.0000 0.0000 0.0000 -75180.6656 0.0000 -75180.6656 -75180.6656 0.0000 -4644.6761 -4611.9500 329585.6008 -4644.6761 -4611.9500 LINE MINIMIZER BRACKET: DX 3.23922e-05 1.12817e-05 DU -0.004833 0.00234454 DUDX -1166.79 -256.357 60.8996 PRESSURE: 1060 -4742.53 -163.865 -102.947 -163.865 -4777.86 59.6248 -102.947 59.6248 -4414.01 GPRESSURE: 1060 -4705.82 -151.575 -99.8839 -158.363 -4746.16 58.0662 -90.4832 64.9846 -4383.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2490.9792 3593.4207 5664.7288 12.8356 -88494.8181 1552.1852 0.0000 0.0000 0.0000 -75180.6687 0.0000 -75180.6687 -75180.6687 0.0000 -4644.8020 -4611.9130 329585.6008 -4644.8020 -4611.9130 LINE MINIMIZER BRACKET: DX 3.11536e-06 8.16634e-06 DU -0.00302156 0.0053661 DUDX -256.357 -168.754 60.8996 PRESSURE: 1061 -4742.56 -163.864 -102.954 -163.864 -4777.9 59.6171 -102.954 59.6171 -4414.02 GPRESSURE: 1061 -4705.8 -151.571 -99.8875 -158.361 -4746.15 58.0586 -90.4844 64.9804 -4383.73 ENERGY: 1061 2490.9969 3593.4229 5664.7276 12.8356 -88494.8537 1552.2079 0.0000 0.0000 0.0000 -75180.6628 0.0000 -75180.6628 -75180.6628 0.0000 -4644.8279 -4611.8954 329585.6008 -4644.8279 -4611.8954 LINE MINIMIZER BRACKET: DX 3.11536e-06 8.34349e-07 DU -0.00302156 0.00584928 DUDX -256.357 -168.754 -145.155 PRESSURE: 1062 -4742.53 -163.865 -102.947 -163.865 -4777.86 59.6248 -102.947 59.6248 -4414.01 GPRESSURE: 1062 -4705.82 -151.575 -99.8839 -158.363 -4746.16 58.0662 -90.4832 64.9846 -4383.76 ENERGY: 1062 2490.9792 3593.4207 5664.7288 12.8356 -88494.8180 1552.1852 0.0000 0.0000 0.0000 -75180.6687 0.0000 -75180.6687 -75180.6687 0.0000 -4644.8020 -4611.9130 329585.6008 -4644.8020 -4611.9130 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 28817.2 TO 28.8172 PRESSURE: 1063 -4650.89 -185.055 -86.526 -185.055 -4729.79 39.3785 -86.526 39.3785 -4580.54 GPRESSURE: 1063 -4744.47 -180.582 -85.5411 -181.396 -4787.61 30.519 -70.8695 33.4711 -4567.98 ENERGY: 1063 2713.6001 3640.3362 5664.1463 14.3735 -88514.5889 1542.5041 0.0000 0.0000 0.0000 -74939.6287 0.0000 -74939.6287 -74939.6287 0.0000 -4653.7397 -4700.0194 329585.6008 -4653.7397 -4700.0194 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 241.04 DUDX -28817.2 -28817.2 146590 PRESSURE: 1064 -4719.46 -167.523 -100.272 -167.523 -4765.85 55.7521 -100.272 55.7521 -4431.11 GPRESSURE: 1064 -4706.91 -156.238 -97.5585 -162.052 -4750.94 53.1435 -87.2959 59.3085 -4406.36 ENERGY: 1064 2488.4249 3592.1136 5664.4072 12.7708 -88498.0764 1549.9823 0.0000 0.0000 0.0000 -75190.3775 0.0000 -75190.3775 -75190.3775 0.0000 -4638.8086 -4621.4046 329585.6008 -4638.8086 -4621.4046 LINE MINIMIZER BRACKET: DX 0.000673219 0.00342278 DU -9.70887 250.749 DUDX -28817.2 -26.8537 146590 LINE MINIMIZER REDUCING GRADIENT FROM 22303 TO 22.303 PRESSURE: 1065 -4701.98 -164.851 -98.439 -164.851 -4750.13 56.1253 -98.439 56.1253 -4404.57 GPRESSURE: 1065 -4706.74 -154.903 -98.5335 -160.097 -4749.72 54.4065 -87.8447 60.085 -4392.84 ENERGY: 1065 2487.6314 3591.1416 5664.1803 12.7215 -88502.8547 1546.7260 0.0000 0.0000 0.0000 -75200.4539 0.0000 -75200.4539 -75200.4539 0.0000 -4618.8920 -4616.4309 329585.6008 -4618.8920 -4616.4309 PRESSURE: 1066 -4685.71 -162.287 -96.524 -162.287 -4735.39 56.459 -96.524 56.459 -4379.11 GPRESSURE: 1066 -4706.82 -153.674 -99.4297 -158.242 -4748.67 55.6338 -88.3166 60.836 -4379.6 ENERGY: 1066 2489.8715 3591.6223 5664.0204 12.7976 -88507.6461 1543.6756 0.0000 0.0000 0.0000 -75205.6587 0.0000 -75205.6587 -75205.6587 0.0000 -4600.0719 -4611.6960 329585.6008 -4600.0719 -4611.6960 PRESSURE: 1067 -4656.69 -157.197 -92.6541 -157.197 -4708.95 57.258 -92.6541 57.258 -4331.36 GPRESSURE: 1067 -4707.64 -151.272 -101.175 -154.544 -4747.17 58.2227 -89.2324 62.5071 -4353.9 ENERGY: 1067 2503.4089 3596.9600 5663.9014 13.3196 -88517.2182 1538.1839 0.0000 0.0000 0.0000 -75201.4444 0.0000 -75201.4444 -75201.4444 0.0000 -4565.6666 -4602.9005 329585.6008 -4565.6666 -4602.9005 LINE MINIMIZER BRACKET: DX 0.000561898 0.0011238 DU -5.20479 4.21425 DUDX -13612.2 -4939.92 12351.3 PRESSURE: 1068 -4677.01 -160.828 -95.4497 -160.828 -4727.47 56.6858 -95.4497 56.6858 -4365.1 GPRESSURE: 1068 -4706.98 -152.977 -99.9522 -157.181 -4748.16 56.3683 -88.5995 61.3066 -4372.18 ENERGY: 1068 2492.4932 3592.5449 5663.9594 12.8962 -88510.3731 1542.0325 0.0000 0.0000 0.0000 -75206.4470 0.0000 -75206.4470 -75206.4470 0.0000 -4589.8596 -4609.1104 329585.6008 -4589.8596 -4609.1104 LINE MINIMIZER BRACKET: DX 0.000319419 0.000804377 DU -0.788331 5.00259 DUDX -4939.92 -18.0781 12351.3 LINE MINIMIZER REDUCING GRADIENT FROM 30187.6 TO 30.1876 PRESSURE: 1069 -4674.4 -156.469 -98.3927 -156.469 -4722.01 56.1679 -98.3927 56.1679 -4353.11 GPRESSURE: 1069 -4704.94 -151.133 -103.336 -154.885 -4745.85 57.6554 -91.3411 61.6389 -4364.48 ENERGY: 1069 2490.5306 3593.4235 5663.8303 12.9787 -88516.9287 1539.2635 0.0000 0.0000 0.0000 -75216.9021 0.0000 -75216.9021 -75216.9021 0.0000 -4583.1728 -4605.0932 329585.6008 -4583.1728 -4605.0932 PRESSURE: 1070 -4673.13 -152.181 -101.309 -152.181 -4717.61 55.6916 -101.309 55.6916 -4342.19 GPRESSURE: 1070 -4703.15 -149.375 -106.704 -152.659 -4743.57 58.9504 -94.0789 61.9891 -4356.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2491.1286 3595.4115 5663.7533 13.1226 -88523.5149 1536.7857 0.0000 0.0000 0.0000 -75223.3133 0.0000 -75223.3133 -75223.3133 0.0000 -4577.6422 -4601.1612 329585.6008 -4577.6422 -4601.1612 PRESSURE: 1071 -4674.27 -143.721 -106.9 -143.721 -4712.14 54.9914 -106.9 54.9914 -4323.63 GPRESSURE: 1071 -4699.92 -146.01 -113.245 -148.32 -4739.28 61.6725 -99.3747 62.8722 -4341.36 ENERGY: 1071 2499.9916 3602.7208 5663.7565 13.5951 -88536.7437 1532.6950 0.0000 0.0000 0.0000 -75223.9848 0.0000 -75223.9848 -75223.9848 0.0000 -4570.0143 -4593.5188 329585.6008 -4570.0143 -4593.5188 PRESSURE: 1072 -4691.59 -127.039 -117.544 -127.039 -4713.61 54.5729 -117.544 54.5729 -4299.54 GPRESSURE: 1072 -4695.3 -139.675 -125.947 -139.872 -4730.79 67.6218 -109.668 65.3126 -4310.57 ENERGY: 1072 2548.3078 3630.7030 5664.3904 15.2838 -88563.1835 1527.9240 0.0000 0.0000 0.0000 -75176.5745 0.0000 -75176.5745 -75176.5745 0.0000 -4568.2441 -4578.8862 329585.6008 -4568.2441 -4578.8862 LINE MINIMIZER BRACKET: DX 0.000828364 0.00165673 DU -0.671452 47.4103 DUDX -10545.8 9058.03 48177.7 PRESSURE: 1073 -4673.12 -147.589 -104.363 -147.589 -4714.1 55.2782 -104.363 55.2782 -4331.61 GPRESSURE: 1073 -4701.32 -147.534 -110.265 -150.296 -4741.21 60.4094 -96.9599 62.4439 -4348.44 ENERGY: 1073 2494.6560 3598.8141 5663.7290 13.3476 -88530.6624 1534.4298 0.0000 0.0000 0.0000 -75225.6860 0.0000 -75225.6860 -75225.6860 0.0000 -4572.9452 -4596.9885 329585.6008 -4572.9452 -4596.9885 LINE MINIMIZER BRACKET: DX 0.000448201 0.000380162 DU -2.37266 1.7012 DUDX -10545.8 65.338 9058.03 PRESSURE: 1074 -4673.05 -148.037 -104.055 -148.037 -4714.42 55.3158 -104.055 55.3158 -4332.61 GPRESSURE: 1074 -4701.48 -147.705 -109.906 -150.52 -4741.46 60.2621 -96.6687 62.3958 -4349.27 ENERGY: 1074 2494.1686 3598.4152 5663.7286 13.3218 -88529.9497 1534.6503 0.0000 0.0000 0.0000 -75225.6651 0.0000 -75225.6651 -75225.6651 0.0000 -4573.3581 -4597.4053 329585.6008 -4573.3581 -4597.4053 LINE MINIMIZER BRACKET: DX 4.48201e-05 0.000380162 DU -0.0208885 1.7012 DUDX -995.325 65.338 9058.03 PRESSURE: 1075 -4673.11 -147.633 -104.338 -147.633 -4714.14 55.2819 -104.338 55.2819 -4331.71 GPRESSURE: 1075 -4701.33 -147.549 -110.235 -150.317 -4741.24 60.3946 -96.9359 62.4392 -4348.51 ENERGY: 1075 2494.6059 3598.7736 5663.7289 13.3450 -88530.5906 1534.4517 0.0000 0.0000 0.0000 -75225.6854 0.0000 -75225.6854 -75225.6854 0.0000 -4572.9852 -4597.0292 329585.6008 -4572.9852 -4597.0292 LINE MINIMIZER BRACKET: DX 4.48201e-06 0.000380162 DU -0.000537906 1.7012 DUDX -40.7427 65.338 9058.03 PRESSURE: 1076 -4673.12 -147.598 -104.359 -147.598 -4714.11 55.2785 -104.359 55.2785 -4331.63 GPRESSURE: 1076 -4701.32 -147.537 -110.259 -150.301 -4741.21 60.4064 -96.9555 62.4429 -4348.45 ENERGY: 1076 2494.6471 3598.8069 5663.7290 13.3471 -88530.6504 1534.4337 0.0000 0.0000 0.0000 -75225.6866 0.0000 -75225.6866 -75225.6866 0.0000 -4572.9530 -4596.9965 329585.6008 -4572.9530 -4596.9965 LINE MINIMIZER BRACKET: DX 3.69204e-06 7.8997e-07 DU -0.00114466 0.000606753 DUDX -40.7427 46.6423 65.338 PRESSURE: 1077 -4673.12 -147.603 -104.357 -147.603 -4714.11 55.2799 -104.357 55.2799 -4331.64 GPRESSURE: 1077 -4701.32 -147.541 -110.257 -150.305 -4741.21 60.4065 -96.954 62.4435 -4348.46 ENERGY: 1077 2494.6430 3598.8036 5663.7290 13.3469 -88530.6434 1534.4355 0.0000 0.0000 0.0000 -75225.6855 0.0000 -75225.6855 -75225.6855 0.0000 -4572.9550 -4596.9985 329585.6008 -4572.9550 -4596.9985 LINE MINIMIZER BRACKET: DX 3.69204e-07 7.8997e-07 DU -0.00113071 0.000606753 DUDX 37.9078 46.6423 65.338 PRESSURE: 1078 -4673.12 -147.598 -104.359 -147.598 -4714.11 55.2785 -104.359 55.2785 -4331.63 GPRESSURE: 1078 -4701.32 -147.537 -110.259 -150.301 -4741.21 60.4065 -96.9556 62.4429 -4348.45 ENERGY: 1078 2494.6471 3598.8069 5663.7290 13.3471 -88530.6504 1534.4337 0.0000 0.0000 0.0000 -75225.6866 0.0000 -75225.6866 -75225.6866 0.0000 -4572.9530 -4596.9965 329585.6008 -4572.9530 -4596.9965 LINE MINIMIZER REDUCING GRADIENT FROM 37576.1 TO 37.5761 PRESSURE: 1079 -4684.35 -142.871 -107.628 -142.871 -4726.15 54.3534 -107.628 54.3534 -4358.85 GPRESSURE: 1079 -4705.81 -147.774 -110.146 -148.734 -4748.48 57.8554 -99.951 58.4069 -4371.98 ENERGY: 1079 2490.9484 3601.1953 5663.3048 13.0976 -88545.1266 1531.7725 0.0000 0.0000 0.0000 -75244.8080 0.0000 -75244.8080 -75244.8080 0.0000 -4589.7798 -4608.7576 329585.6008 -4589.7798 -4608.7576 PRESSURE: 1080 -4701.72 -137.965 -110.894 -137.965 -4743.78 53.565 -110.894 53.565 -4391.65 GPRESSURE: 1080 -4710.51 -147.83 -110.044 -146.974 -4755.59 55.4738 -102.969 54.5479 -4395.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2498.3597 3607.8927 5662.9960 12.9241 -88559.6528 1530.6742 0.0000 0.0000 0.0000 -75246.8061 0.0000 -75246.8061 -75246.8061 0.0000 -4612.3853 -4620.4966 329585.6008 -4612.3853 -4620.4966 PRESSURE: 1081 -4755.14 -127.9 -117.518 -127.9 -4795.9 52.4567 -117.518 52.4567 -4473.89 GPRESSURE: 1081 -4720.7 -147.704 -109.951 -143.163 -4769.36 51.2646 -109.164 47.4381 -4441.78 ENERGY: 1081 2546.7433 3634.1949 5662.7217 12.8091 -88588.8255 1533.0976 0.0000 0.0000 0.0000 -75199.2590 0.0000 -75199.2590 -75199.2590 0.0000 -4674.9772 -4643.9470 329585.6008 -4674.9772 -4643.9470 LINE MINIMIZER BRACKET: DX 0.00073617 0.00147234 DU -1.99807 47.5471 DUDX -14321.5 8966.51 55727.6 PRESSURE: 1082 -4694.29 -139.844 -109.642 -139.844 -4736.37 53.8171 -109.642 53.8171 -4378.43 GPRESSURE: 1082 -4708.65 -147.805 -110.082 -147.649 -4752.9 56.3335 -101.808 55.9716 -4386.44 ENERGY: 1082 2494.1981 3604.8129 5663.1009 12.9817 -88554.0750 1530.9122 0.0000 0.0000 0.0000 -75248.0693 0.0000 -75248.0693 -75248.0693 0.0000 -4603.0283 -4615.9958 329585.6008 -4603.0283 -4615.9958 LINE MINIMIZER BRACKET: DX 0.000453614 0.000282556 DU -3.26125 1.26318 DUDX -14321.5 22.6672 8966.51 LINE MINIMIZER REDUCING GRADIENT FROM 40313.4 TO 40.3134 PRESSURE: 1083 -4712.55 -143.315 -109.199 -143.315 -4765.22 61.374 -109.199 61.374 -4380.25 GPRESSURE: 1083 -4729.91 -154.178 -108.081 -152.154 -4775.97 61.8931 -105.097 59.5566 -4393.4 ENERGY: 1083 2491.6249 3603.7455 5662.6373 12.6008 -88566.3009 1530.0464 0.0000 0.0000 0.0000 -75265.6459 0.0000 -75265.6459 -75265.6459 0.0000 -4619.3387 -4633.0936 329585.6008 -4619.3387 -4633.0936 PRESSURE: 1084 -4737.58 -146.924 -108.207 -146.924 -4800.06 69.3578 -108.207 69.3578 -4389.36 GPRESSURE: 1084 -4751.69 -160.788 -105.472 -156.904 -4798.7 67.6533 -107.761 63.3963 -4401.24 ENERGY: 1084 2502.7601 3607.0470 5662.4680 12.8212 -88578.6339 1530.8695 0.0000 0.0000 0.0000 -75262.6682 0.0000 -75262.6682 -75262.6682 0.0000 -4642.3332 -4650.5427 329585.6008 -4642.3332 -4650.5427 LINE MINIMIZER BRACKET: DX 0.000691803 0.000691803 DU -17.5766 2.97766 DUDX -40313.4 -10483.8 19221.4 PRESSURE: 1085 -4720.66 -144.604 -108.938 -144.604 -4776.86 64.1693 -108.938 64.1693 -4382.63 GPRESSURE: 1085 -4737.58 -156.521 -107.254 -153.838 -4784.03 63.9252 -106.142 60.9018 -4396.06 ENERGY: 1085 2494.0034 3604.4167 5662.5443 12.6123 -88570.6527 1530.1459 0.0000 0.0000 0.0000 -75266.9300 0.0000 -75266.9300 -75266.9300 0.0000 -4626.7150 -4639.2249 329585.6008 -4626.7150 -4639.2249 LINE MINIMIZER BRACKET: DX 0.000245223 0.00044658 DU -1.28414 4.26179 DUDX -10483.8 58.9252 19221.4 PRESSURE: 1086 -4719.82 -144.465 -108.974 -144.465 -4775.68 63.8878 -108.974 63.8878 -4382.34 GPRESSURE: 1086 -4736.82 -156.275 -107.346 -153.659 -4783.25 63.7226 -106.048 60.7659 -4395.79 ENERGY: 1086 2493.6881 3604.3249 5662.5520 12.6078 -88570.2249 1530.1264 0.0000 0.0000 0.0000 -75266.9258 0.0000 -75266.9258 -75266.9258 0.0000 -4625.9489 -4638.6190 329585.6008 -4625.9489 -4638.6190 LINE MINIMIZER BRACKET: DX 2.45223e-05 0.00044658 DU -0.004285 4.26179 DUDX -994.664 58.9252 19221.4 PRESSURE: 1087 -4720.56 -144.585 -108.942 -144.585 -4776.71 64.1368 -108.942 64.1368 -4382.59 GPRESSURE: 1087 -4737.49 -156.488 -107.264 -153.814 -4783.93 63.9024 -106.129 60.8871 -4396.03 ENERGY: 1087 2493.9627 3604.4048 5662.5453 12.6117 -88570.6002 1530.1433 0.0000 0.0000 0.0000 -75266.9324 0.0000 -75266.9324 -75266.9324 0.0000 -4626.6196 -4639.1501 329585.6008 -4626.6196 -4639.1501 LINE MINIMIZER BRACKET: DX 2.14303e-05 3.09201e-06 DU -0.00662587 0.00234087 DUDX -994.664 -73.9347 58.9252 PRESSURE: 1088 -4720.57 -144.586 -108.941 -144.586 -4776.72 64.1403 -108.941 64.1403 -4382.6 GPRESSURE: 1088 -4737.5 -156.491 -107.263 -153.816 -4783.94 63.905 -106.13 60.8888 -4396.03 ENERGY: 1088 2493.9668 3604.4060 5662.5452 12.6117 -88570.6056 1530.1436 0.0000 0.0000 0.0000 -75266.9323 0.0000 -75266.9323 -75266.9323 0.0000 -4626.6294 -4639.1578 329585.6008 -4626.6294 -4639.1578 LINE MINIMIZER BRACKET: DX 2.14303e-05 3.09201e-07 DU -0.00662587 4.89808e-05 DUDX -994.664 -73.9347 -60.6506 PRESSURE: 1089 -4720.56 -144.585 -108.942 -144.585 -4776.71 64.1368 -108.942 64.1368 -4382.59 GPRESSURE: 1089 -4737.49 -156.488 -107.264 -153.814 -4783.93 63.9024 -106.129 60.8871 -4396.03 ENERGY: 1089 2493.9627 3604.4048 5662.5453 12.6117 -88570.6002 1530.1433 0.0000 0.0000 0.0000 -75266.9324 0.0000 -75266.9324 -75266.9324 0.0000 -4626.6196 -4639.1501 329585.6008 -4626.6196 -4639.1501 LINE MINIMIZER REDUCING GRADIENT FROM 29491.2 TO 29.4912 PRESSURE: 1090 -4725.07 -140.886 -109.694 -140.886 -4781.73 62.6095 -109.694 62.6095 -4396.64 GPRESSURE: 1090 -4742.14 -154.007 -108.934 -150.473 -4784.42 63.3412 -108.509 59.1327 -4408.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2490.8103 3601.0006 5662.3491 12.7637 -88573.4575 1530.2750 0.0000 0.0000 0.0000 -75276.2589 0.0000 -75276.2589 -75276.2589 0.0000 -4634.4787 -4644.8968 329585.6008 -4634.4787 -4644.8968 PRESSURE: 1091 -4730.77 -137.116 -110.472 -137.116 -4787.92 61.1098 -110.472 61.1098 -4411.84 GPRESSURE: 1091 -4746.86 -151.465 -110.64 -147.075 -4785.02 62.7983 -110.92 57.3969 -4420.26 ENERGY: 1091 2490.1158 3598.4798 5662.1912 12.9962 -88576.3226 1530.6803 0.0000 0.0000 0.0000 -75281.8594 0.0000 -75281.8594 -75281.8594 0.0000 -4643.5068 -4650.7140 329585.6008 -4643.5068 -4650.7140 PRESSURE: 1092 -4745.64 -129.609 -111.955 -129.609 -4803.67 58.2858 -111.955 58.2858 -4445.99 GPRESSURE: 1092 -4756.44 -146.446 -113.996 -140.33 -4786.42 61.8633 -115.674 54.0819 -4444.87 ENERGY: 1092 2496.1073 3596.0879 5661.9897 13.7036 -88582.0954 1532.3075 0.0000 0.0000 0.0000 -75281.8993 0.0000 -75281.8993 -75281.8993 0.0000 -4665.0975 -4662.5781 329585.6008 -4665.0975 -4662.5781 PRESSURE: 1093 -4789.33 -114.444 -115.021 -114.444 -4848.74 52.8807 -115.021 52.8807 -4529.1 GPRESSURE: 1093 -4776.18 -136.397 -120.951 -126.816 -4790.16 60.1222 -125.328 47.6335 -4495.36 ENERGY: 1093 2537.6809 3601.8980 5662.0330 16.0955 -88593.7637 1538.8029 0.0000 0.0000 0.0000 -75237.2534 0.0000 -75237.2534 -75237.2534 0.0000 -4722.3913 -4687.2332 329585.6008 -4722.3913 -4687.2332 LINE MINIMIZER BRACKET: DX 0.000758337 0.00151667 DU -0.0399681 44.6459 DUDX -9861.06 9776.35 49100.1 PRESSURE: 1094 -4737.68 -133.354 -111.197 -133.354 -4795.28 59.6592 -111.197 59.6592 -4428.51 GPRESSURE: 1094 -4751.67 -148.946 -112.3 -143.69 -4785.69 62.303 -113.291 55.7028 -4432.71 ENERGY: 1094 2491.8969 3596.8359 5662.0710 13.3113 -88579.2600 1531.3625 0.0000 0.0000 0.0000 -75283.7824 0.0000 -75283.7824 -75283.7824 0.0000 -4653.8204 -4656.6891 329585.6008 -4653.8204 -4656.6891 LINE MINIMIZER BRACKET: DX 0.000381202 0.000377135 DU -1.92307 1.8831 DUDX -9861.06 9.17011 9776.35 LINE MINIMIZER REDUCING GRADIENT FROM 27678.7 TO 27.6787 PRESSURE: 1095 -4765.96 -147.676 -109.277 -147.676 -4811.77 56.7413 -109.277 56.7413 -4439.99 GPRESSURE: 1095 -4764.46 -159.31 -110.999 -154.416 -4786.3 58.5344 -113.711 52.6054 -4428.48 ENERGY: 1095 2491.9506 3590.1816 5661.7535 13.4636 -88587.2657 1532.5672 0.0000 0.0000 0.0000 -75297.3492 0.0000 -75297.3492 -75297.3492 0.0000 -4672.5726 -4659.7447 329585.6008 -4672.5726 -4659.7447 PRESSURE: 1096 -4797.88 -161.875 -107.666 -161.875 -4831.64 53.9116 -107.666 53.9116 -4455.75 GPRESSURE: 1096 -4777.42 -169.596 -110.019 -165.056 -4786.79 54.8264 -114.446 49.5589 -4424.93 ENERGY: 1096 2500.1464 3586.3735 5661.5411 13.6961 -88595.3095 1534.6335 0.0000 0.0000 0.0000 -75298.9188 0.0000 -75298.9188 -75298.9188 0.0000 -4695.0904 -4663.0467 329585.6008 -4695.0904 -4663.0467 PRESSURE: 1097 -4873.03 -189.871 -105.196 -189.871 -4881.66 48.3454 -105.196 48.3454 -4499.93 GPRESSURE: 1097 -4804.21 -189.885 -108.84 -186.06 -4787.63 47.3867 -116.679 43.4712 -4419.66 ENERGY: 1097 2541.0166 3587.2841 5661.4304 14.4015 -88611.5872 1541.3271 0.0000 0.0000 0.0000 -75266.1274 0.0000 -75266.1274 -75266.1274 0.0000 -4751.5383 -4670.4994 329585.6008 -4751.5383 -4670.4994 LINE MINIMIZER BRACKET: DX 0.000707951 0.0014159 DU -1.56957 32.7914 DUDX -10740.7 6198.62 40102.6 PRESSURE: 1098 -4785.71 -156.64 -108.205 -156.64 -4823.88 54.9234 -108.205 54.9234 -4449.5 GPRESSURE: 1098 -4772.63 -165.797 -110.324 -161.127 -4786.57 56.168 -114.124 50.6524 -4426.21 ENERGY: 1098 2496.1802 3587.4450 5661.6071 13.6012 -88592.3459 1533.7727 0.0000 0.0000 0.0000 -75299.7396 0.0000 -75299.7396 -75299.7396 0.0000 -4686.3630 -4661.8048 329585.6008 -4686.3630 -4661.8048 LINE MINIMIZER BRACKET: DX 0.000447229 0.000260723 DU -2.39041 0.82084 DUDX -10740.7 -40.278 6198.62 PRESSURE: 1099 -4786.89 -157.169 -108.151 -157.169 -4824.62 54.8119 -108.151 54.8119 -4450.11 GPRESSURE: 1099 -4773.1 -166.183 -110.291 -161.525 -4786.58 56.0237 -114.155 50.5328 -4426.09 ENERGY: 1099 2496.5271 3587.3205 5661.5999 13.6102 -88592.6389 1533.8536 0.0000 0.0000 0.0000 -75299.7276 0.0000 -75299.7276 -75299.7276 0.0000 -4687.2089 -4661.9243 329585.6008 -4687.2089 -4661.9243 LINE MINIMIZER BRACKET: DX 0.000447229 2.60723e-05 DU -2.39041 0.0120239 DUDX -10740.7 -40.278 583.473 PRESSURE: 1100 -4785.82 -156.693 -108.198 -156.693 -4823.94 54.9117 -108.198 54.9117 -4449.56 GPRESSURE: 1100 -4772.68 -165.835 -110.319 -161.168 -4786.57 56.1528 -114.126 50.6403 -4426.2 TIMING: 1100 CPU: 11.3662, 0.00964834/step Wall: 11.3662, 0.00964836/step, 0.00777229 hours remaining, 3616.214844 MB of memory 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 2496.2144 3587.4324 5661.6064 13.6021 -88592.3720 1533.7808 0.0000 0.0000 0.0000 -75299.7359 0.0000 -75299.7359 -75299.7359 0.0000 -4686.4435 -4661.8128 329585.6008 -4686.4435 -4661.8128 LINE MINIMIZER BRACKET: DX 0.000447229 2.60723e-06 DU -2.39041 0.00369871 DUDX -10740.7 -40.278 22.0876 LINE MINIMIZER REDUCING GRADIENT FROM 29275.5 TO 29.2755 PRESSURE: 1101 -4788.24 -150.988 -103.862 -150.988 -4838.35 53.6497 -103.862 53.6497 -4458.47 GPRESSURE: 1101 -4764.24 -154.173 -105.022 -150.128 -4791.59 53.2653 -109.076 48.7751 -4422.42 ENERGY: 1101 2497.2161 3583.2104 5661.1034 13.4567 -88603.1861 1534.7845 0.0000 0.0000 0.0000 -75313.4149 0.0000 -75313.4149 -75313.4149 0.0000 -4695.0201 -4659.4162 329585.6008 -4695.0201 -4659.4162 PRESSURE: 1102 -4794.67 -145.108 -99.8129 -145.108 -4856.09 52.6482 -99.8129 52.6482 -4471.32 GPRESSURE: 1102 -4756.31 -142.541 -99.9673 -139.108 -4796.46 50.5764 -104.254 47.1154 -4418.96 ENERGY: 1102 2504.7651 3581.7911 5660.7624 13.5387 -88614.1092 1536.6000 0.0000 0.0000 0.0000 -75316.6519 0.0000 -75316.6519 -75316.6519 0.0000 -4707.3573 -4657.2436 329585.6008 -4707.3573 -4657.2436 PRESSURE: 1103 -4819.26 -132.888 -92.3184 -132.888 -4901.78 51.3339 -92.3184 51.3339 -4508.26 GPRESSURE: 1103 -4741.66 -119.447 -90.3368 -117.21 -4806.01 45.7137 -95.0351 44.3636 -4412.36 ENERGY: 1103 2539.5427 3587.3483 5660.5762 14.3830 -88636.0854 1542.6451 0.0000 0.0000 0.0000 -75291.5901 0.0000 -75291.5901 -75291.5901 0.0000 -4743.1022 -4653.3423 329585.6008 -4743.1022 -4653.3423 LINE MINIMIZER BRACKET: DX 0.000648291 0.00129658 DU -3.23697 25.0618 DUDX -13063.2 3151.05 35600.2 PRESSURE: 1104 -4793.13 -146.261 -100.575 -146.261 -4852.36 52.8181 -100.575 52.8181 -4468.55 GPRESSURE: 1104 -4757.82 -144.791 -100.929 -141.242 -4795.49 51.0784 -105.172 47.4171 -4419.63 ENERGY: 1104 2502.7935 3581.8471 5660.8156 13.5051 -88611.9893 1536.1858 0.0000 0.0000 0.0000 -75316.8421 0.0000 -75316.8421 -75316.8421 0.0000 -4704.6790 -4657.6481 329585.6008 -4704.6790 -4657.6481 LINE MINIMIZER BRACKET: DX 0.000522875 0.000125415 DU -3.4272 0.190233 DUDX -13063.2 13.9857 3151.05 LINE MINIMIZER REDUCING GRADIENT FROM 22755.2 TO 22.7552 PRESSURE: 1105 -4783.49 -165.055 -106.493 -165.055 -4828.76 52.0985 -106.493 52.0985 -4458.4 GPRESSURE: 1105 -4758.4 -160.178 -105.516 -157.743 -4786.08 51.2281 -110.316 48.7337 -4420.51 ENERGY: 1105 2500.1660 3581.1183 5660.6471 13.2724 -88619.5323 1536.7031 0.0000 0.0000 0.0000 -75327.6253 0.0000 -75327.6253 -75327.6253 0.0000 -4690.2184 -4654.9950 329585.6008 -4690.2184 -4654.9950 PRESSURE: 1106 -4776.88 -183.962 -112.395 -183.962 -4808.21 51.2619 -112.395 51.2619 -4451.48 GPRESSURE: 1106 -4759.29 -175.734 -110.101 -174.383 -4777.03 51.2215 -115.47 49.8725 -4421.84 ENERGY: 1106 2504.3544 3582.8193 5660.5868 13.2414 -88627.0560 1537.8391 0.0000 0.0000 0.0000 -75328.2149 0.0000 -75328.2149 -75328.2149 0.0000 -4678.8577 -4652.7198 329585.6008 -4678.8577 -4652.7198 PRESSURE: 1107 -4773.24 -222.055 -124.097 -222.055 -4776.18 49.5689 -124.097 49.5689 -4447.53 GPRESSURE: 1107 -4762.42 -207.262 -119.237 -208.015 -4760.03 51.0904 -125.728 51.9421 -4426.11 ENERGY: 1107 2533.1659 3593.5123 5660.7875 13.8051 -88642.2161 1541.9529 0.0000 0.0000 0.0000 -75298.9924 0.0000 -75298.9924 -75298.9924 0.0000 -4665.6472 -4649.5177 329585.6008 -4665.6472 -4649.5177 LINE MINIMIZER BRACKET: DX 0.0006958 0.0013916 DU -0.589576 29.2225 DUDX -8160.81 6428.36 35605.1 PRESSURE: 1108 -4779.38 -175.594 -109.812 -175.594 -4816.93 51.6308 -109.812 51.6308 -4454.12 GPRESSURE: 1108 -4758.82 -168.839 -108.094 -167.015 -4780.99 51.2243 -113.212 49.3761 -4421.18 ENERGY: 1108 2501.6640 3581.7682 5660.6002 13.2299 -88623.7211 1537.2612 0.0000 0.0000 0.0000 -75329.1976 0.0000 -75329.1976 -75329.1976 0.0000 -4683.4783 -4653.6631 329585.6008 -4683.4783 -4653.6631 LINE MINIMIZER BRACKET: DX 0.000388417 0.000307383 DU -1.57231 0.982731 DUDX -8160.81 -16.185 6428.36 LINE MINIMIZER REDUCING GRADIENT FROM 22191 TO 22.191 PRESSURE: 1109 -4753.79 -168.781 -108.876 -168.781 -4798.48 45.6893 -108.876 45.6893 -4416.51 GPRESSURE: 1109 -4748.6 -161.605 -105.369 -160.226 -4782.97 46.5784 -112.531 46.3611 -4405.63 ENERGY: 1109 2498.4102 3582.0547 5660.5233 12.7782 -88632.3486 1539.4181 0.0000 0.0000 0.0000 -75339.1641 0.0000 -75339.1641 -75339.1641 0.0000 -4656.2598 -4645.7359 329585.6008 -4656.2598 -4645.7359 PRESSURE: 1110 -4731.39 -161.973 -107.889 -161.973 -4782.54 39.8125 -107.889 39.8125 -4381.68 GPRESSURE: 1110 -4739.07 -154.442 -102.593 -153.51 -4785.01 42.0225 -111.811 43.4204 -4390.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2501.4108 3584.4261 5660.5333 12.4569 -88640.9599 1542.1232 0.0000 0.0000 0.0000 -75340.0095 0.0000 -75340.0095 -75340.0095 0.0000 -4631.8680 -4638.1087 329585.6008 -4631.8680 -4638.1087 PRESSURE: 1111 -4695.79 -148.432 -105.4 -148.432 -4758.57 28.2199 -105.4 28.2199 -4320.78 GPRESSURE: 1111 -4721.69 -140.444 -96.5461 -140.354 -4789.63 33.148 -109.943 37.754 -4360.4 ENERGY: 1111 2526.1347 3595.4028 5660.7995 12.1953 -88658.2554 1549.1688 0.0000 0.0000 0.0000 -75314.5543 0.0000 -75314.5543 -75314.5543 0.0000 -4591.7135 -4623.9064 329585.6008 -4591.7135 -4623.9064 LINE MINIMIZER BRACKET: DX 0.000651749 0.0013035 DU -0.845409 25.4553 DUDX -8257.18 5637.41 33321.2 PRESSURE: 1112 -4740.14 -164.745 -108.293 -164.745 -4788.77 42.2013 -108.293 42.2013 -4395.46 GPRESSURE: 1112 -4742.89 -157.347 -103.724 -156.237 -4784.23 43.8706 -112.101 44.6153 -4396.44 ENERGY: 1112 2499.4374 3583.2110 5660.5190 12.5719 -88637.4736 1540.9577 0.0000 0.0000 0.0000 -75340.7765 0.0000 -75340.7765 -75340.7765 0.0000 -4641.4556 -4641.1860 329585.6008 -4641.4556 -4641.1860 LINE MINIMIZER BRACKET: DX 0.000386831 0.000264918 DU -1.61235 0.766939 DUDX -8257.18 -5.74875 5637.41 LINE MINIMIZER REDUCING GRADIENT FROM 22696.6 TO 22.6966 PRESSURE: 1113 -4736 -165.548 -111.152 -165.548 -4773.35 46.9097 -111.152 46.9097 -4383.02 GPRESSURE: 1113 -4744.98 -159.548 -104.577 -157.379 -4780.61 48.1863 -114.764 49.6453 -4390.97 ENERGY: 1113 2496.2749 3585.2717 5660.3652 12.2123 -88649.5451 1544.8898 0.0000 0.0000 0.0000 -75350.5312 0.0000 -75350.5312 -75350.5312 0.0000 -4630.7891 -4638.8539 329585.6008 -4630.7891 -4638.8539 PRESSURE: 1114 -4735 -166.395 -113.909 -166.395 -4760.62 51.655 -113.909 51.655 -4373.44 GPRESSURE: 1114 -4747.63 -161.837 -105.311 -158.615 -4777.14 52.5576 -117.3 54.7221 -4385.68 ENERGY: 1114 2498.5941 3589.4173 5660.2894 11.9522 -88661.6990 1549.3882 0.0000 0.0000 0.0000 -75352.0578 0.0000 -75352.0578 -75352.0578 0.0000 -4623.0221 -4636.8153 329585.6008 -4623.0221 -4636.8153 PRESSURE: 1115 -4742.25 -168.595 -119.612 -168.595 -4743.41 61.1303 -119.612 61.1303 -4362.39 GPRESSURE: 1115 -4754.4 -167.038 -106.955 -161.748 -4770.76 61.2822 -122.487 64.8909 -4375.22 ENERGY: 1115 2519.7031 3603.9719 5660.3674 11.7456 -88686.1189 1560.0906 0.0000 0.0000 0.0000 -75330.2403 0.0000 -75330.2403 -75330.2403 0.0000 -4616.0203 -4633.4603 329585.6008 -4616.0203 -4633.4603 LINE MINIMIZER BRACKET: DX 0.000613126 0.00122625 DU -1.52663 21.8175 DUDX -9241.33 4231.22 31244 PRESSURE: 1116 -4734.98 -166.09 -113.061 -166.09 -4764.38 50.1291 -113.061 50.1291 -4376.15 GPRESSURE: 1116 -4746.74 -161.071 -105.1 -158.179 -4778.26 51.1508 -116.524 53.0901 -4387.32 ENERGY: 1116 2497.2726 3587.8874 5660.3049 12.0231 -88657.8764 1547.9111 0.0000 0.0000 0.0000 -75352.4773 0.0000 -75352.4773 -75352.4773 0.0000 -4625.1683 -4637.4387 329585.6008 -4625.1683 -4637.4387 LINE MINIMIZER BRACKET: DX 0.000420132 0.000192993 DU -1.94608 0.419444 DUDX -9241.33 -11.7513 4231.22 LINE MINIMIZER REDUCING GRADIENT FROM 18432.2 TO 18.4322 PRESSURE: 1117 -4722.7 -164.3 -115.086 -164.3 -4754.53 47.5862 -115.086 47.5862 -4377.05 GPRESSURE: 1117 -4732.13 -159.964 -107.214 -156.882 -4769.87 46.0545 -118.504 48.0222 -4385.6 ENERGY: 1117 2495.6460 3590.3110 5659.9526 11.9583 -88668.5253 1549.7604 0.0000 0.0000 0.0000 -75360.8970 0.0000 -75360.8970 -75360.8970 0.0000 -4618.0915 -4629.2026 329585.6008 -4618.0915 -4629.2026 PRESSURE: 1118 -4713.04 -162.535 -116.976 -162.535 -4747.23 44.9984 -116.976 44.9984 -4380.5 GPRESSURE: 1118 -4718.01 -158.915 -109.217 -155.636 -4761.84 40.9364 -120.364 42.9197 -4384.21 ENERGY: 1118 2498.6030 3594.3853 5659.6714 12.0080 -88679.3678 1552.0497 0.0000 0.0000 0.0000 -75362.6503 0.0000 -75362.6503 -75362.6503 0.0000 -4613.5862 -4621.3550 329585.6008 -4613.5862 -4621.3550 PRESSURE: 1119 -4701.04 -158.87 -120.378 -158.87 -4739.39 39.7633 -120.378 39.7633 -4394.49 GPRESSURE: 1119 -4690.68 -156.805 -112.945 -153.082 -4745.99 30.7234 -123.768 32.7025 -4381.86 ENERGY: 1119 2518.2455 3607.5057 5659.3225 12.4568 -88701.0847 1557.9483 0.0000 0.0000 0.0000 -75345.6059 0.0000 -75345.6059 -75345.6059 0.0000 -4611.6422 -4606.1766 329585.6008 -4611.6422 -4606.1766 LINE MINIMIZER BRACKET: DX 0.00064693 0.00129386 DU -1.75325 17.0444 DUDX -7917.45 2596.22 23628.9 PRESSURE: 1120 -4715.16 -162.998 -116.527 -162.998 -4748.8 45.621 -116.527 45.621 -4379.44 GPRESSURE: 1120 -4721.43 -159.199 -108.738 -155.968 -4763.79 42.1762 -119.921 44.1543 -4384.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2497.4565 3593.2358 5659.7336 11.9852 -88676.7108 1551.4491 0.0000 0.0000 0.0000 -75362.8507 0.0000 -75362.8507 -75362.8507 0.0000 -4614.4664 -4623.2551 329585.6008 -4614.4664 -4623.2551 LINE MINIMIZER BRACKET: DX 0.000488669 0.000158261 DU -1.95365 0.200395 DUDX -7917.45 24.0906 2596.22 PRESSURE: 1121 -4715.87 -163.127 -116.394 -163.127 -4749.32 45.8133 -116.394 45.8133 -4379.15 GPRESSURE: 1121 -4722.51 -159.274 -108.595 -156.058 -4764.41 42.5591 -119.79 44.5361 -4384.66 ENERGY: 1121 2497.1578 3592.9009 5659.7537 11.9795 -88675.9034 1551.2689 0.0000 0.0000 0.0000 -75362.8426 0.0000 -75362.8426 -75362.8426 0.0000 -4614.7819 -4623.8590 329585.6008 -4614.7819 -4623.8590 LINE MINIMIZER BRACKET: DX 4.88669e-05 0.000158261 DU -0.0080598 0.200395 DUDX -770.053 24.0906 2596.22 PRESSURE: 1122 -4715.23 -163.009 -116.518 -163.009 -4748.84 45.6379 -116.518 45.6379 -4379.41 GPRESSURE: 1122 -4721.54 -159.205 -108.728 -155.976 -4763.85 42.2122 -119.912 44.1903 -4384.56 ENERGY: 1122 2497.4254 3593.2019 5659.7356 11.9846 -88676.6289 1551.4309 0.0000 0.0000 0.0000 -75362.8505 0.0000 -75362.8505 -75362.8505 0.0000 -4614.4961 -4623.3142 329585.6008 -4614.4961 -4623.3142 LINE MINIMIZER BRACKET: DX 4.88669e-06 0.000158261 DU -0.000170763 0.200395 DUDX -55.3011 24.0906 2596.22 PRESSURE: 1123 -4715.18 -162.999 -116.526 -162.999 -4748.81 45.6237 -116.526 45.6237 -4379.43 GPRESSURE: 1123 -4721.45 -159.2 -108.736 -155.969 -4763.8 42.1829 -119.92 44.1609 -4384.55 ENERGY: 1123 2497.4501 3593.2289 5659.7340 11.9850 -88676.6929 1551.4453 0.0000 0.0000 0.0000 -75362.8495 0.0000 -75362.8495 -75362.8495 0.0000 -4614.4711 -4623.2659 329585.6008 -4614.4711 -4623.2659 LINE MINIMIZER BRACKET: DX 9.9706e-07 0.000158261 DU -0.0011876 0.200395 DUDX 7.89533 24.0906 2596.22 PRESSURE: 1124 -4715.16 -162.998 -116.527 -162.998 -4748.8 45.621 -116.527 45.621 -4379.44 GPRESSURE: 1124 -4721.43 -159.199 -108.738 -155.968 -4763.79 42.1762 -119.921 44.1543 -4384.55 ENERGY: 1124 2497.4565 3593.2358 5659.7336 11.9852 -88676.7108 1551.4491 0.0000 0.0000 0.0000 -75362.8507 0.0000 -75362.8507 -75362.8507 0.0000 -4614.4664 -4623.2551 329585.6008 -4614.4664 -4623.2551 LINE MINIMIZER REDUCING GRADIENT FROM 18176.6 TO 18.1766 PRESSURE: 1125 -4721.06 -163.668 -112.931 -163.668 -4750.33 41.1897 -112.931 41.1897 -4364.79 GPRESSURE: 1125 -4726.48 -162.224 -107.678 -159.191 -4764.6 36.7261 -116.183 38.2437 -4373.17 ENERGY: 1125 2496.2279 3592.7847 5659.1747 12.1436 -88685.6639 1554.2613 0.0000 0.0000 0.0000 -75371.0717 0.0000 -75371.0717 -75371.0717 0.0000 -4612.0612 -4621.4173 329585.6008 -4612.0612 -4621.4173 PRESSURE: 1126 -4728.93 -164.253 -109.391 -164.253 -4753.89 36.8435 -109.391 36.8435 -4352.63 GPRESSURE: 1126 -4731.52 -165.195 -106.679 -162.361 -4765.39 31.419 -112.518 32.4633 -4362.19 ENERGY: 1126 2498.6989 3593.8954 5658.6811 12.3821 -88694.6833 1557.4791 0.0000 0.0000 0.0000 -75373.5466 0.0000 -75373.5466 -75373.5466 0.0000 -4611.8171 -4619.6978 329585.6008 -4611.8171 -4619.6978 PRESSURE: 1127 -4751.14 -165.804 -102.142 -165.804 -4767 28.278 -102.142 28.278 -4335.55 GPRESSURE: 1127 -4742.1 -171.606 -104.521 -169.188 -4766.87 21.1117 -105.059 21.1864 -4341.17 ENERGY: 1127 2514.7451 3600.7879 5657.8944 13.0963 -88713.0010 1565.1373 0.0000 0.0000 0.0000 -75361.3401 0.0000 -75361.3401 -75361.3401 0.0000 -4617.8981 -4616.7136 329585.6008 -4617.8981 -4616.7136 LINE MINIMIZER BRACKET: DX 0.00061005 0.0012201 DU -2.4749 12.2065 DUDX -8781.12 610.792 19392.8 PRESSURE: 1128 -4728.06 -164.192 -109.748 -164.192 -4753.46 37.2641 -109.748 37.2641 -4353.7 GPRESSURE: 1128 -4731.02 -164.893 -106.781 -162.041 -4765.32 31.9336 -112.886 33.0237 -4363.23 ENERGY: 1128 2498.2853 3593.7142 5658.7275 12.3546 -88693.7720 1557.1390 0.0000 0.0000 0.0000 -75373.5514 0.0000 -75373.5514 -75373.5514 0.0000 -4611.7369 -4619.8570 329585.6008 -4611.7369 -4619.8570 LINE MINIMIZER BRACKET: DX 0.000549045 6.1005e-05 DU -2.47963 0.00473002 DUDX -8781.12 -328.272 610.792 PRESSURE: 1129 -4728.4 -164.224 -109.6 -164.224 -4753.63 37.099 -109.6 37.099 -4353.26 GPRESSURE: 1129 -4731.22 -165.022 -106.736 -162.177 -4765.35 31.7293 -112.733 32.8018 -4362.8 ENERGY: 1129 2498.4482 3593.7856 5658.7087 12.3656 -88694.1389 1557.2761 0.0000 0.0000 0.0000 -75373.5548 0.0000 -75373.5548 -75373.5548 0.0000 -4611.7648 -4619.7908 329585.6008 -4611.7648 -4619.7908 LINE MINIMIZER BRACKET: DX 2.46746e-05 3.63304e-05 DU -0.00339748 0.0081275 DUDX -328.272 51.5678 610.792 PRESSURE: 1130 -4728.36 -164.22 -109.62 -164.22 -4753.61 37.1202 -109.62 37.1202 -4353.32 GPRESSURE: 1130 -4731.19 -165.004 -106.742 -162.159 -4765.34 31.7558 -112.754 32.8306 -4362.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2498.4256 3593.7757 5658.7112 12.3641 -88694.0909 1557.2574 0.0000 0.0000 0.0000 -75373.5568 0.0000 -75373.5568 -75373.5568 0.0000 -4611.7631 -4619.8023 329585.6008 -4611.7631 -4619.8023 LINE MINIMIZER BRACKET: DX 2.1313e-05 3.36156e-06 DU -0.00543976 0.00204228 DUDX -328.272 -0.186417 51.5678 LINE MINIMIZER REDUCING GRADIENT FROM 18746.4 TO 18.7464 PRESSURE: 1131 -4733.16 -158.877 -107.323 -158.877 -4767.12 35.7183 -107.323 35.7183 -4376.68 GPRESSURE: 1131 -4733.14 -163.763 -107.238 -160.251 -4771.5 31.324 -109.966 32.3967 -4381.61 ENERGY: 1131 2495.8764 3591.8794 5658.2352 12.5973 -88701.4480 1561.5361 0.0000 0.0000 0.0000 -75381.3235 0.0000 -75381.3235 -75381.3235 0.0000 -4625.6552 -4628.7470 329585.6008 -4625.6552 -4628.7470 PRESSURE: 1132 -4740.07 -153.388 -105.019 -153.388 -4782.83 34.4264 -105.019 34.4264 -4402.34 GPRESSURE: 1132 -4735.2 -162.449 -107.702 -158.263 -4777.82 31.0339 -107.146 32.107 -4400.68 ENERGY: 1132 2497.4470 3591.4411 5657.8302 12.9238 -88708.8945 1566.2302 0.0000 0.0000 0.0000 -75383.0222 0.0000 -75383.0222 -75383.0222 0.0000 -4641.7469 -4637.9002 329585.6008 -4641.7469 -4637.9002 PRESSURE: 1133 -4760.21 -142.068 -100.369 -142.068 -4820.88 32.0638 -100.369 32.0638 -4460.75 GPRESSURE: 1133 -4739.73 -159.675 -108.532 -154.165 -4791.02 30.793 -101.401 31.8704 -4440.01 ENERGY: 1133 2512.9755 3594.9378 5657.2349 13.8561 -88724.1357 1576.8745 0.0000 0.0000 0.0000 -75368.2568 0.0000 -75368.2568 -75368.2568 0.0000 -4680.6138 -4656.9184 329585.6008 -4680.6138 -4656.9184 LINE MINIMIZER BRACKET: DX 0.000576205 0.00115241 DU -1.69871 14.7654 DUDX -8227.84 2304.92 23421.1 PRESSURE: 1134 -4738.39 -154.592 -105.545 -154.592 -4779.2 34.6934 -105.545 34.6934 -4396.54 GPRESSURE: 1134 -4734.76 -162.731 -107.62 -158.693 -4776.41 31.077 -107.788 32.1525 -4396.49 ENERGY: 1134 2496.7493 3591.4124 5657.9130 12.8442 -88707.2650 1565.1647 0.0000 0.0000 0.0000 -75383.1815 0.0000 -75383.1815 -75383.1815 0.0000 -4638.0423 -4635.8876 329585.6008 -4638.0423 -4635.8876 LINE MINIMIZER BRACKET: DX 0.000449792 0.000126414 DU -1.85797 0.159259 DUDX -8227.84 -7.07869 2304.92 LINE MINIMIZER REDUCING GRADIENT FROM 15902.3 TO 15.9023 PRESSURE: 1135 -4744.76 -151.553 -108.554 -151.553 -4782.83 32.8507 -108.554 32.8507 -4392.71 GPRESSURE: 1135 -4737.99 -162.35 -112.559 -157.415 -4771.16 30.3313 -110.314 31.3071 -4388.12 ENERGY: 1135 2496.0052 3589.5283 5657.5104 12.9694 -88714.1167 1567.8541 0.0000 0.0000 0.0000 -75390.2493 0.0000 -75390.2493 -75390.2493 0.0000 -4640.0986 -4632.4220 329585.6008 -4640.0986 -4632.4220 PRESSURE: 1136 -4752.82 -148.561 -111.632 -148.561 -4788.36 30.9876 -111.632 30.9876 -4390.67 GPRESSURE: 1136 -4741.3 -161.992 -117.545 -156.163 -4766.23 29.6162 -112.881 30.4872 -4379.93 ENERGY: 1136 2498.5692 3588.9018 5657.1768 13.2003 -88721.0312 1570.8808 0.0000 0.0000 0.0000 -75392.3024 0.0000 -75392.3024 -75392.3024 0.0000 -4643.9473 -4629.1544 329585.6008 -4643.9473 -4629.1544 PRESSURE: 1137 -4774.16 -142.425 -117.823 -142.425 -4804.59 27.0166 -117.823 27.0166 -4392.28 GPRESSURE: 1137 -4748.37 -161.082 -127.497 -153.439 -4756.83 28.059 -117.953 28.7082 -4364.4 ENERGY: 1137 2513.6188 3591.4211 5656.7144 13.9612 -88735.0384 1577.9469 0.0000 0.0000 0.0000 -75381.3761 0.0000 -75381.3761 -75381.3761 0.0000 -4657.0089 -4623.2014 329585.6008 -4657.0089 -4623.2014 LINE MINIMIZER BRACKET: DX 0.000599708 0.00119942 DU -2.05313 10.9263 DUDX -7543.95 803.8 17474.2 PRESSURE: 1138 -4751.91 -148.841 -111.336 -148.841 -4787.72 31.1752 -111.336 31.1752 -4390.78 GPRESSURE: 1138 -4740.94 -162.01 -117.06 -156.271 -4766.7 29.6867 -112.636 30.5693 -4380.73 ENERGY: 1138 2498.1639 3588.9079 5657.2071 13.1726 -88720.3240 1570.5629 0.0000 0.0000 0.0000 -75392.3097 0.0000 -75392.3097 -75392.3097 0.0000 -4643.4667 -4629.4569 329585.6008 -4643.4667 -4629.4569 LINE MINIMIZER BRACKET: DX 0.000539737 5.99708e-05 DU -2.06042 0.0072868 DUDX -7543.95 -30.4992 803.8 PRESSURE: 1139 -4751.99 -148.813 -111.365 -148.813 -4787.77 31.158 -111.365 31.158 -4390.76 GPRESSURE: 1139 -4740.97 -162.009 -117.108 -156.26 -4766.65 29.6815 -112.66 30.5628 -4380.64 ENERGY: 1139 2498.2031 3588.9067 5657.2040 13.1753 -88720.3894 1570.5946 0.0000 0.0000 0.0000 -75392.3057 0.0000 -75392.3057 -75392.3057 0.0000 -4643.5076 -4629.4200 329585.6008 -4643.5076 -4629.4200 LINE MINIMIZER BRACKET: DX 0.000539737 6.01644e-06 DU -2.06042 0.00399446 DUDX -7543.95 -30.4992 53.2243 PRESSURE: 1140 -4751.92 -148.838 -111.339 -148.838 -4787.72 31.1732 -111.339 31.1732 -4390.78 GPRESSURE: 1140 -4740.94 -162.01 -117.065 -156.27 -4766.7 29.6859 -112.639 30.5684 -4380.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2498.1678 3588.9077 5657.2068 13.1729 -88720.3310 1570.5661 0.0000 0.0000 0.0000 -75392.3097 0.0000 -75392.3097 -75392.3097 0.0000 -4643.4712 -4629.4537 329585.6008 -4643.4712 -4629.4537 LINE MINIMIZER BRACKET: DX 6.01644e-07 5.4148e-06 DU -6.63386e-05 0.0040608 DUDX -30.4992 -22.1281 53.2243 PRESSURE: 1141 -4751.92 -148.836 -111.341 -148.836 -4787.73 31.1705 -111.341 31.1705 -4390.77 GPRESSURE: 1141 -4740.95 -162.01 -117.068 -156.269 -4766.69 29.6843 -112.64 30.5665 -4380.71 ENERGY: 1141 2498.1713 3588.9076 5657.2065 13.1731 -88720.3357 1570.5689 0.0000 0.0000 0.0000 -75392.3082 0.0000 -75392.3082 -75392.3082 0.0000 -4643.4736 -4629.4490 329585.6008 -4643.4736 -4629.4490 LINE MINIMIZER BRACKET: DX 6.01644e-07 5.4148e-07 DU -6.63386e-05 0.00150654 DUDX -30.4992 -22.1281 -14.6036 PRESSURE: 1142 -4751.92 -148.838 -111.339 -148.838 -4787.72 31.1732 -111.339 31.1732 -4390.78 GPRESSURE: 1142 -4740.94 -162.01 -117.065 -156.27 -4766.7 29.6859 -112.639 30.5684 -4380.72 ENERGY: 1142 2498.1678 3588.9077 5657.2068 13.1729 -88720.3310 1570.5661 0.0000 0.0000 0.0000 -75392.3097 0.0000 -75392.3097 -75392.3097 0.0000 -4643.4712 -4629.4537 329585.6008 -4643.4712 -4629.4537 LINE MINIMIZER REDUCING GRADIENT FROM 15769.3 TO 15.7693 PRESSURE: 1143 -4753.25 -150.769 -112.229 -150.769 -4790.44 30.6575 -112.229 30.6575 -4397.47 GPRESSURE: 1143 -4742.39 -162.488 -119.086 -155.253 -4768.57 30.4755 -112.343 31.6809 -4383.91 ENERGY: 1143 2497.8899 3587.4020 5656.9083 13.1440 -88728.4069 1573.7710 0.0000 0.0000 0.0000 -75399.2917 0.0000 -75399.2917 -75399.2917 0.0000 -4647.0558 -4631.6217 329585.6008 -4647.0558 -4631.6217 PRESSURE: 1144 -4756.14 -152.692 -113.223 -152.692 -4794.73 30.1834 -113.223 30.1834 -4405.75 GPRESSURE: 1144 -4743.84 -162.962 -121.231 -154.222 -4770.52 31.325 -112.161 32.8424 -4387.19 ENERGY: 1144 2500.3160 3586.9453 5656.6605 13.1874 -88736.5275 1577.2936 0.0000 0.0000 0.0000 -75402.1247 0.0000 -75402.1247 -75402.1247 0.0000 -4652.2062 -4633.8523 329585.6008 -4652.2062 -4633.8523 PRESSURE: 1145 -4766.75 -156.393 -115.104 -156.393 -4807.7 29.4661 -115.104 29.4661 -4427.08 GPRESSURE: 1145 -4747.01 -163.757 -125.473 -152.019 -4774.32 33.2827 -111.715 35.4027 -4394.09 ENERGY: 1145 2513.2917 3589.1781 5656.3147 13.4919 -88752.8941 1585.3072 0.0000 0.0000 0.0000 -75395.3105 0.0000 -75395.3105 -75395.3105 0.0000 -4667.1783 -4638.4728 329585.6008 -4667.1783 -4638.4728 LINE MINIMIZER BRACKET: DX 0.000571162 0.00114232 DU -2.83294 6.8142 DUDX -8548.24 -1319.66 13168.9 PRESSURE: 1146 -4756.88 -153.073 -113.429 -153.073 -4795.71 30.1525 -113.429 30.1525 -4407.61 GPRESSURE: 1146 -4744.11 -163.053 -121.669 -154.013 -4770.85 31.5596 -112.131 33.1384 -4387.88 ENERGY: 1146 2501.1260 3586.9798 5656.6170 13.2048 -88738.1381 1578.0365 0.0000 0.0000 0.0000 -75402.1740 0.0000 -75402.1740 -75402.1740 0.0000 -4653.4016 -4634.2825 329585.6008 -4653.4016 -4634.2825 LINE MINIMIZER BRACKET: DX 0.000114232 0.00102809 DU -0.0493065 6.86351 DUDX -1319.66 127.174 13168.9 PRESSURE: 1147 -4756.79 -153.035 -113.4 -153.035 -4795.59 30.1497 -113.4 30.1497 -4407.4 GPRESSURE: 1147 -4744.08 -163.048 -121.614 -154.043 -4770.81 31.5264 -112.129 33.0989 -4387.8 ENERGY: 1147 2501.0283 3586.9738 5656.6219 13.2027 -88737.9524 1577.9514 0.0000 0.0000 0.0000 -75402.1744 0.0000 -75402.1744 -75402.1744 0.0000 -4653.2596 -4634.2306 329585.6008 -4653.2596 -4634.2306 LINE MINIMIZER BRACKET: DX 0.000101234 1.29986e-05 DU -0.0496847 0.000378252 DUDX -1319.66 -37.4914 127.174 PRESSURE: 1148 -4756.82 -153.045 -113.404 -153.045 -4795.63 30.1534 -113.404 30.1534 -4407.46 GPRESSURE: 1148 -4744.09 -163.048 -121.625 -154.034 -4770.83 31.5387 -112.126 33.1127 -4387.82 ENERGY: 1148 2501.0557 3586.9754 5656.6205 13.2033 -88738.0064 1577.9753 0.0000 0.0000 0.0000 -75402.1762 0.0000 -75402.1762 -75402.1762 0.0000 -4653.3015 -4634.2472 329585.6008 -4653.3015 -4634.2472 LINE MINIMIZER BRACKET: DX 3.65916e-06 9.33939e-06 DU -0.00183599 0.00221424 DUDX -37.4914 8.86108 127.174 LINE MINIMIZER REDUCING GRADIENT FROM 15596.1 TO 15.5961 PRESSURE: 1149 -4747.14 -153.007 -111.278 -153.007 -4792.72 29.5553 -111.278 29.5553 -4401.57 GPRESSURE: 1149 -4738.88 -161.042 -119.981 -151.691 -4771.69 32.3836 -108.64 34.4937 -4385.25 ENERGY: 1149 2500.5015 3585.1903 5656.4141 12.9049 -88745.6873 1582.0319 0.0000 0.0000 0.0000 -75408.6446 0.0000 -75408.6446 -75408.6446 0.0000 -4647.1418 -4631.9379 329585.6008 -4647.1418 -4631.9379 PRESSURE: 1150 -4739.05 -153.067 -109.069 -153.067 -4791.38 29.0096 -109.069 29.0096 -4397.33 GPRESSURE: 1150 -4733.84 -159.158 -118.257 -149.474 -4772.72 33.2626 -105.072 35.9107 -4382.91 TIMING: 1150 CPU: 11.8484, 0.00964336/step Wall: 11.8484, 0.00964334/step, 0.00763431 hours remaining, 3616.214844 MB of memory 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 2502.7021 3584.4552 5656.2757 12.6956 -88753.4531 1586.3797 0.0000 0.0000 0.0000 -75410.9448 0.0000 -75410.9448 -75410.9448 0.0000 -4642.5890 -4629.8222 329585.6008 -4642.5890 -4629.8222 PRESSURE: 1151 -4727.71 -153.213 -104.507 -153.213 -4793.74 28.1016 -104.507 28.1016 -4393.38 GPRESSURE: 1151 -4724.34 -155.496 -114.657 -145.184 -4775.57 35.1677 -97.8093 38.8632 -4378.49 ENERGY: 1151 2515.3644 3586.1366 5656.1945 12.5451 -88769.2289 1595.9620 0.0000 0.0000 0.0000 -75403.0264 0.0000 -75403.0264 -75403.0264 0.0000 -4638.2753 -4626.1335 329585.6008 -4638.2753 -4626.1335 LINE MINIMIZER BRACKET: DX 0.000552141 0.00110428 DU -2.30016 7.91834 DUDX -7992.43 -389.267 14822.1 PRESSURE: 1152 -4737.6 -153.09 -108.599 -153.09 -4791.33 28.9185 -108.599 28.9185 -4396.68 GPRESSURE: 1152 -4732.83 -158.796 -117.883 -149.046 -4772.97 33.4544 -104.332 36.2095 -4382.46 ENERGY: 1152 2503.4727 3584.4343 5656.2560 12.6645 -88755.0150 1587.2845 0.0000 0.0000 0.0000 -75410.9032 0.0000 -75410.9032 -75410.9032 0.0000 -4641.8693 -4629.4190 329585.6008 -4641.8693 -4629.4190 LINE MINIMIZER BRACKET: DX 0.000552141 0.000110428 DU -2.30016 0.0415776 DUDX -7992.43 -389.267 1131.38 PRESSURE: 1153 -4738.69 -153.075 -108.958 -153.075 -4791.36 28.9853 -108.958 28.9853 -4397.17 GPRESSURE: 1153 -4733.59 -159.069 -118.171 -149.367 -4772.79 33.3097 -104.892 35.9848 -4382.81 ENERGY: 1153 2502.8875 3584.4459 5656.2704 12.6874 -88753.8585 1586.6085 0.0000 0.0000 0.0000 -75410.9587 0.0000 -75410.9587 -75410.9587 0.0000 -4642.4102 -4629.7291 329585.6008 -4642.4102 -4629.7291 LINE MINIMIZER BRACKET: DX 2.80669e-05 8.23613e-05 DU -0.0139852 0.0555628 DUDX -389.267 -2.77763 1131.38 LINE MINIMIZER REDUCING GRADIENT FROM 15417.9 TO 15.4179 PRESSURE: 1154 -4729.28 -156.571 -112.977 -156.571 -4776.37 26.6899 -112.977 26.6899 -4372.84 GPRESSURE: 1154 -4726.85 -160.748 -120.186 -151.318 -4761.62 31.8403 -105.455 34.252 -4363.02 ENERGY: 1154 2501.7174 3583.5668 5656.0246 12.3376 -88760.0013 1589.2554 0.0000 0.0000 0.0000 -75417.0995 0.0000 -75417.0995 -75417.0995 0.0000 -4626.1615 -4617.1650 329585.6008 -4626.1615 -4617.1650 PRESSURE: 1155 -4721.53 -160.098 -116.985 -160.098 -4763.16 24.3872 -116.985 24.3872 -4349.83 GPRESSURE: 1155 -4720.44 -162.487 -122.159 -153.337 -4750.97 30.4078 -105.978 32.5371 -4343.26 ENERGY: 1155 2503.4507 3583.6373 5655.8376 12.0863 -88766.2455 1592.1711 0.0000 0.0000 0.0000 -75419.0625 0.0000 -75419.0625 -75419.0625 0.0000 -4611.5088 -4604.8906 329585.6008 -4611.5088 -4604.8906 PRESSURE: 1156 -4710.74 -167.181 -124.873 -167.181 -4741.35 19.9404 -124.873 19.9404 -4308.19 GPRESSURE: 1156 -4708.33 -166.084 -125.902 -157.506 -4730.43 27.8146 -106.816 29.3847 -4304.2 ENERGY: 1156 2515.6296 3586.6274 5655.6408 11.8820 -88778.8506 1598.8198 0.0000 0.0000 0.0000 -75410.2509 0.0000 -75410.2509 -75410.2509 0.0000 -4586.7615 -4580.9868 329585.6008 -4586.7615 -4580.9868 LINE MINIMIZER BRACKET: DX 0.000535819 0.00107164 DU -1.96296 8.81157 DUDX -7523.35 376.279 16202.4 PRESSURE: 1157 -4722.23 -159.751 -116.589 -159.751 -4764.4 24.6114 -116.589 24.6114 -4352.07 GPRESSURE: 1157 -4721.07 -162.317 -121.967 -153.139 -4752.01 30.5432 -105.932 32.7 -4345.23 ENERGY: 1157 2503.1467 3583.5875 5655.8536 12.1070 -88765.6147 1591.8674 0.0000 0.0000 0.0000 -75419.0526 0.0000 -75419.0526 -75419.0526 0.0000 -4612.9002 -4606.1025 329585.6008 -4612.9002 -4606.1025 LINE MINIMIZER BRACKET: DX 5.35819e-05 0.00107164 DU -0.00993262 8.81157 DUDX -413.915 376.279 16202.4 PRESSURE: 1158 -4721.77 -159.989 -116.853 -159.989 -4763.58 24.4692 -116.853 24.4692 -4350.59 GPRESSURE: 1158 -4720.65 -162.437 -122.096 -153.278 -4751.32 30.4592 -105.964 32.5991 -4343.93 ENERGY: 1158 2503.3456 3583.6196 5655.8429 12.0931 -88766.0402 1592.0690 0.0000 0.0000 0.0000 -75419.0699 0.0000 -75419.0699 -75419.0699 0.0000 -4611.9802 -4605.3033 329585.6008 -4611.9802 -4605.3033 LINE MINIMIZER BRACKET: DX 3.56333e-05 1.79486e-05 DU -0.0173459 0.00741329 DUDX -413.915 111.595 376.279 PRESSURE: 1159 -4721.81 -159.971 -116.83 -159.971 -4763.66 24.4825 -116.83 24.4825 -4350.73 GPRESSURE: 1159 -4720.69 -162.431 -122.087 -153.271 -4751.39 30.4662 -105.964 32.6082 -4344.06 ENERGY: 1159 2503.3252 3583.6162 5655.8439 12.0945 -88765.9931 1592.0488 0.0000 0.0000 0.0000 -75419.0645 0.0000 -75419.0645 -75419.0645 0.0000 -4612.0666 -4605.3777 329585.6008 -4612.0666 -4605.3777 LINE MINIMIZER BRACKET: DX 3.56333e-06 1.79486e-05 DU -0.00536684 0.00741329 DUDX 59.0397 111.595 376.279 PRESSURE: 1160 -4721.77 -159.989 -116.853 -159.989 -4763.58 24.4692 -116.853 24.4692 -4350.59 GPRESSURE: 1160 -4720.65 -162.437 -122.096 -153.278 -4751.32 30.4592 -105.964 32.5991 -4343.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2503.3456 3583.6196 5655.8429 12.0931 -88766.0401 1592.0690 0.0000 0.0000 0.0000 -75419.0699 0.0000 -75419.0699 -75419.0699 0.0000 -4611.9802 -4605.3033 329585.6008 -4611.9802 -4605.3033 LINE MINIMIZER REDUCING GRADIENT FROM 16877.8 TO 16.8778 PRESSURE: 1161 -4708.19 -158.968 -118.04 -158.968 -4748.75 28.0209 -118.04 28.0209 -4344.39 GPRESSURE: 1161 -4708.48 -160.557 -121.321 -151.413 -4742.15 33.0529 -104.517 34.4501 -4337.96 ENERGY: 1161 2502.0322 3583.3909 5655.5623 11.8862 -88773.4844 1595.2043 0.0000 0.0000 0.0000 -75425.4085 0.0000 -75425.4085 -75425.4085 0.0000 -4600.4407 -4596.1964 329585.6008 -4600.4407 -4596.1964 PRESSURE: 1162 -4696.39 -157.994 -119.207 -157.994 -4735.65 31.5885 -119.207 31.5885 -4339.75 GPRESSURE: 1162 -4696.71 -158.742 -120.525 -149.619 -4733.31 35.7049 -103.036 36.3605 -4332.17 ENERGY: 1162 2503.4086 3584.0537 5655.3416 11.7956 -88781.0758 1598.6201 0.0000 0.0000 0.0000 -75427.8561 0.0000 -75427.8561 -75427.8561 0.0000 -4590.5953 -4587.3940 329585.6008 -4590.5953 -4587.3940 PRESSURE: 1163 -4677.72 -156.372 -121.313 -156.372 -4713.92 38.7177 -121.313 38.7177 -4334.93 GPRESSURE: 1163 -4673.94 -155.473 -118.694 -146.416 -4715.84 41.1305 -99.8341 40.2876 -4320.84 ENERGY: 1163 2514.2288 3588.0594 5655.0852 11.9717 -88796.3271 1606.3195 0.0000 0.0000 0.0000 -75420.6624 0.0000 -75420.6624 -75420.6624 0.0000 -4575.5245 -4570.2063 329585.6008 -4575.5245 -4570.2063 LINE MINIMIZER BRACKET: DX 0.000494929 0.000989859 DU -2.44764 7.19369 DUDX -8837.38 -778.373 15408.9 PRESSURE: 1164 -4694.21 -157.84 -119.436 -157.84 -4733.18 32.2867 -119.436 32.2867 -4339.01 GPRESSURE: 1164 -4694.37 -158.42 -120.36 -149.305 -4731.52 36.225 -102.737 36.733 -4331.03 ENERGY: 1164 2504.0066 3584.2934 5655.3047 11.7916 -88782.5884 1599.3374 0.0000 0.0000 0.0000 -75427.8546 0.0000 -75427.8546 -75427.8546 0.0000 -4588.8017 -4585.6396 329585.6008 -4588.8017 -4585.6396 LINE MINIMIZER BRACKET: DX 0.000494929 9.89859e-05 DU -2.44764 0.00154189 DUDX -8837.38 -778.373 836.105 LINE MINIMIZER REDUCING GRADIENT FROM 16382.4 TO 16.3824 PRESSURE: 1165 -4694.61 -156.388 -117.7 -156.388 -4734 33.5267 -117.7 33.5267 -4335.75 GPRESSURE: 1165 -4696.22 -157.955 -119.655 -149.501 -4738.42 35.916 -101.119 36.6851 -4330.41 ENERGY: 1165 2503.2084 3584.1261 5654.9379 11.7099 -88791.2330 1603.0554 0.0000 0.0000 0.0000 -75434.1953 0.0000 -75434.1953 -75434.1953 0.0000 -4588.1197 -4588.3519 329585.6008 -4588.1197 -4588.3519 PRESSURE: 1166 -4696.37 -155 -115.93 -155 -4736.28 34.7025 -115.93 34.7025 -4333.92 GPRESSURE: 1166 -4698.04 -157.551 -118.91 -149.762 -4745.4 35.5828 -99.4539 36.6059 -4329.84 ENERGY: 1166 2504.4572 3584.8057 5654.6117 11.7089 -88799.8617 1607.0306 0.0000 0.0000 0.0000 -75437.2477 0.0000 -75437.2477 -75437.2477 0.0000 -4588.8581 -4591.0963 329585.6008 -4588.8581 -4591.0963 PRESSURE: 1167 -4704.45 -152.338 -112.275 -152.338 -4745.58 36.9179 -112.275 36.9179 -4334.65 GPRESSURE: 1167 -4702.08 -156.839 -117.291 -150.374 -4759.96 34.8938 -95.9796 36.4201 -4328.9 ENERGY: 1167 2513.1070 3588.7037 5654.0826 11.9474 -88817.3349 1615.7664 0.0000 0.0000 0.0000 -75433.7276 0.0000 -75433.7276 -75433.7276 0.0000 -4594.8945 -4596.9779 329585.6008 -4594.8945 -4596.9779 LINE MINIMIZER BRACKET: DX 0.000482094 0.000964189 DU -3.05246 3.5201 DUDX -9693.78 -2995.03 10446 PRESSURE: 1168 -4697.67 -154.378 -115.118 -154.378 -4737.86 35.2237 -115.118 35.2237 -4333.6 GPRESSURE: 1168 -4698.92 -157.372 -118.555 -149.879 -4748.65 35.4385 -98.6868 36.5755 -4329.64 ENERGY: 1168 2505.6897 3585.3887 5654.4781 11.7347 -88803.7934 1608.9070 0.0000 0.0000 0.0000 -75437.5953 0.0000 -75437.5953 -75437.5953 0.0000 -4589.7111 -4592.4002 329585.6008 -4589.7111 -4592.4002 LINE MINIMIZER BRACKET: DX 0.000217261 0.000746928 DU -0.347582 3.86768 DUDX -2995.03 28.3873 10446 PRESSURE: 1169 -4697.51 -154.432 -115.205 -154.432 -4737.67 35.1699 -115.205 35.1699 -4333.61 GPRESSURE: 1169 -4698.81 -157.382 -118.596 -149.858 -4748.3 35.4508 -98.769 36.5775 -4329.65 ENERGY: 1169 2505.5477 3585.3227 5654.4911 11.7314 -88803.3873 1608.7169 0.0000 0.0000 0.0000 -75437.5776 0.0000 -75437.5776 -75437.5776 0.0000 -4589.5975 -4592.2546 329585.6008 -4589.5975 -4592.2546 LINE MINIMIZER BRACKET: DX 2.17261e-05 0.000746928 DU -0.017738 3.86768 DUDX -274.065 28.3873 10446 PRESSURE: 1170 -4697.65 -154.38 -115.13 -154.38 -4737.84 35.2205 -115.13 35.2205 -4333.6 GPRESSURE: 1170 -4698.91 -157.369 -118.562 -149.873 -4748.61 35.4422 -98.6984 36.5778 -4329.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2505.6753 3585.3820 5654.4794 11.7343 -88803.7517 1608.8879 0.0000 0.0000 0.0000 -75437.5927 0.0000 -75437.5927 -75437.5927 0.0000 -4589.6983 -4592.3842 329585.6008 -4589.6983 -4592.3842 LINE MINIMIZER BRACKET: DX 2.17261e-06 0.000746928 DU -0.00260438 3.86768 DUDX -1.91109 28.3873 10446 LINE MINIMIZER REDUCING GRADIENT FROM 13819.5 TO 13.8195 PRESSURE: 1171 -4701.26 -155.299 -115.561 -155.299 -4740 37.0723 -115.561 37.0723 -4326.18 GPRESSURE: 1171 -4700.72 -158.558 -120.316 -151.729 -4749.9 36.7578 -101.496 38.8339 -4322.38 ENERGY: 1171 2503.7825 3585.6691 5654.1472 11.6344 -88810.6295 1612.0397 0.0000 0.0000 0.0000 -75443.3566 0.0000 -75443.3566 -75443.3566 0.0000 -4589.1483 -4590.9979 329585.6008 -4589.1483 -4590.9979 PRESSURE: 1172 -4706.01 -156.252 -115.9 -156.252 -4743.4 38.8709 -115.9 38.8709 -4320.05 GPRESSURE: 1172 -4702.54 -159.79 -122.007 -153.627 -4751.33 38.0247 -104.229 41.0332 -4315.33 ENERGY: 1172 2503.7189 3586.7309 5653.8647 11.5941 -88817.5531 1615.3791 0.0000 0.0000 0.0000 -75446.2654 0.0000 -75446.2654 -75446.2654 0.0000 -4589.8204 -4589.7330 329585.6008 -4589.8204 -4589.7330 PRESSURE: 1173 -4719.06 -157.938 -116.038 -157.938 -4753.81 42.5387 -116.038 42.5387 -4311.16 GPRESSURE: 1173 -4706.4 -162.05 -124.936 -157.245 -4754.5 40.6288 -109.214 45.5119 -4301.36 ENERGY: 1173 2509.0797 3591.1790 5653.4466 11.6921 -88831.4148 1622.6299 0.0000 0.0000 0.0000 -75443.3875 0.0000 -75443.3875 -75443.3875 0.0000 -4594.6783 -4587.4190 329585.6008 -4594.6783 -4587.4190 LINE MINIMIZER BRACKET: DX 0.000520988 0.00104198 DU -2.9088 2.8779 DUDX -8319.79 -2817.62 8200.12 PRESSURE: 1174 -4708.86 -156.698 -115.991 -156.698 -4745.58 39.7608 -115.991 39.7608 -4317.34 GPRESSURE: 1174 -4703.49 -160.379 -122.793 -154.555 -4752.1 38.6479 -105.531 42.1283 -4311.74 ENERGY: 1174 2504.3819 3587.5615 5653.7407 11.5964 -88821.0413 1617.1375 0.0000 0.0000 0.0000 -75446.6233 0.0000 -75446.6233 -75446.6233 0.0000 -4590.5935 -4589.1104 329585.6008 -4590.5935 -4589.1104 LINE MINIMIZER BRACKET: DX 0.000263092 0.000778883 DU -0.357903 3.2358 DUDX -2817.62 -37.3488 8200.12 PRESSURE: 1175 -4709.76 -156.827 -116.02 -156.827 -4746.26 40.052 -116.02 40.052 -4316.58 GPRESSURE: 1175 -4703.78 -160.55 -123.028 -154.828 -4752.3 38.8591 -105.921 42.4779 -4310.68 ENERGY: 1175 2504.6677 3587.8453 5653.7064 11.6000 -88822.0646 1617.6674 0.0000 0.0000 0.0000 -75446.5778 0.0000 -75446.5778 -75446.5778 0.0000 -4590.8685 -4588.9179 329585.6008 -4590.8685 -4588.9179 LINE MINIMIZER BRACKET: DX 0.000263092 7.78883e-05 DU -0.357903 0.0454136 DUDX -2817.62 -37.3488 785.798 PRESSURE: 1176 -4708.95 -156.715 -115.995 -156.715 -4745.67 39.7869 -115.995 39.7869 -4317.26 GPRESSURE: 1176 -4703.52 -160.401 -122.817 -154.587 -4752.13 38.6659 -105.571 42.1599 -4311.63 ENERGY: 1176 2504.4086 3587.5891 5653.7373 11.5967 -88821.1486 1617.1903 0.0000 0.0000 0.0000 -75446.6266 0.0000 -75446.6266 -75446.6266 0.0000 -4590.6256 -4589.0970 329585.6008 -4590.6256 -4589.0970 LINE MINIMIZER BRACKET: DX 7.78883e-06 7.00995e-05 DU -0.00336353 0.0487772 DUDX -37.3488 44.9408 785.798 PRESSURE: 1177 -4708.94 -156.714 -115.994 -156.714 -4745.66 39.7844 -115.994 39.7844 -4317.27 GPRESSURE: 1177 -4703.52 -160.399 -122.815 -154.584 -4752.13 38.6641 -105.567 42.1569 -4311.65 ENERGY: 1177 2504.4059 3587.5863 5653.7376 11.5967 -88821.1394 1617.1850 0.0000 0.0000 0.0000 -75446.6278 0.0000 -75446.6278 -75446.6278 0.0000 -4590.6242 -4589.1001 329585.6008 -4590.6242 -4589.1001 LINE MINIMIZER BRACKET: DX 7.00995e-06 7.78883e-07 DU -0.00458713 0.00122359 DUDX -37.3488 36.7306 44.9408 PRESSURE: 1178 -4708.93 -156.711 -115.997 -156.711 -4745.65 39.7808 -115.997 39.7808 -4317.27 GPRESSURE: 1178 -4703.51 -160.396 -122.816 -154.58 -4752.13 38.6613 -105.566 42.1529 -4311.66 ENERGY: 1178 2504.4035 3587.5838 5653.7379 11.5966 -88821.1276 1617.1802 0.0000 0.0000 0.0000 -75446.6255 0.0000 -75446.6255 -75446.6255 0.0000 -4590.6189 -4589.0989 329585.6008 -4590.6189 -4589.0989 LINE MINIMIZER BRACKET: DX 7.00995e-07 7.78883e-07 DU -0.00235946 0.00122359 DUDX 29.3109 36.7306 44.9408 PRESSURE: 1179 -4708.94 -156.714 -115.994 -156.714 -4745.66 39.7844 -115.994 39.7844 -4317.27 GPRESSURE: 1179 -4703.52 -160.399 -122.815 -154.584 -4752.13 38.6641 -105.567 42.1569 -4311.65 ENERGY: 1179 2504.4059 3587.5863 5653.7376 11.5967 -88821.1394 1617.1850 0.0000 0.0000 0.0000 -75446.6278 0.0000 -75446.6278 -75446.6278 0.0000 -4590.6242 -4589.1001 329585.6008 -4590.6242 -4589.1001 LINE MINIMIZER REDUCING GRADIENT FROM 16129.9 TO 16.1299 PRESSURE: 1180 -4712.13 -154.647 -113.979 -154.647 -4742.83 43.0124 -113.979 43.0124 -4328.17 GPRESSURE: 1180 -4703.56 -158.182 -121.43 -152.368 -4744.63 40.8019 -107.783 45.2657 -4318.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 2502.0098 3588.1655 5653.4639 11.6066 -88828.4066 1620.8607 0.0000 0.0000 0.0000 -75452.3001 0.0000 -75452.3001 -75452.3001 0.0000 -4594.3786 -4588.8789 329585.6008 -4594.3786 -4588.8789 PRESSURE: 1181 -4716.68 -152.466 -111.966 -152.466 -4741.4 46.1998 -111.966 46.1998 -4340.53 GPRESSURE: 1181 -4703.8 -155.862 -120.039 -150.051 -4737.32 42.8988 -109.97 48.3361 -4325.55 ENERGY: 1181 2501.9873 3589.6322 5653.2448 11.7027 -88835.7283 1624.7406 0.0000 0.0000 0.0000 -75454.4206 0.0000 -75454.4206 -75454.4206 0.0000 -4599.5365 -4588.8909 329585.6008 -4599.5365 -4588.8909 PRESSURE: 1182 -4729.63 -147.825 -107.894 -147.825 -4742.54 52.7503 -107.894 52.7503 -4369.55 GPRESSURE: 1182 -4704.64 -150.989 -117.153 -145.193 -4723.12 47.2446 -114.24 54.6424 -4340.6 ENERGY: 1182 2509.0658 3595.2289 5652.9688 12.1587 -88850.4085 1633.1254 0.0000 0.0000 0.0000 -75447.8609 0.0000 -75447.8609 -75447.8609 0.0000 -4613.9045 -4589.4516 329585.6008 -4613.9045 -4589.4516 LINE MINIMIZER BRACKET: DX 0.000463263 0.000926525 DU -2.12055 6.55977 DUDX -8441.97 -744.49 14684 PRESSURE: 1183 -4717.73 -152.009 -111.549 -152.009 -4741.24 46.8473 -111.549 46.8473 -4343.17 GPRESSURE: 1183 -4703.85 -155.38 -119.743 -149.567 -4735.84 43.329 -110.39 48.9592 -4327.01 ENERGY: 1183 2502.2677 3590.0320 5653.2075 11.7324 -88837.1814 1625.5414 0.0000 0.0000 0.0000 -75454.4004 0.0000 -75454.4004 -75454.4004 0.0000 -4600.7156 -4588.9002 329585.6008 -4600.7156 -4588.9002 LINE MINIMIZER BRACKET: DX 0.000463263 9.26525e-05 DU -2.12055 0.0202294 DUDX -8441.97 -744.49 796.273 PRESSURE: 1184 -4717.05 -152.298 -111.807 -152.298 -4741.32 46.4594 -111.807 46.4594 -4341.54 GPRESSURE: 1184 -4703.8 -155.685 -119.926 -149.872 -4736.73 43.0751 -110.135 48.5874 -4326.11 ENERGY: 1184 2502.0845 3589.7826 5653.2302 11.7137 -88836.2784 1625.0492 0.0000 0.0000 0.0000 -75454.4183 0.0000 -75454.4183 -75454.4183 0.0000 -4599.9724 -4588.8804 329585.6008 -4599.9724 -4588.8804 LINE MINIMIZER BRACKET: DX 0.000463263 3.5821e-05 DU -2.12055 0.00238311 DUDX -8441.97 -744.49 -148.789 PRESSURE: 1185 -4716.68 -152.466 -111.966 -152.466 -4741.4 46.1998 -111.966 46.1998 -4340.53 GPRESSURE: 1185 -4703.8 -155.862 -120.039 -150.051 -4737.32 42.8988 -109.97 48.3361 -4325.55 ENERGY: 1185 2501.9873 3589.6322 5653.2448 11.7027 -88835.7283 1624.7406 0.0000 0.0000 0.0000 -75454.4206 0.0000 -75454.4206 -75454.4206 0.0000 -4599.5365 -4588.8909 329585.6008 -4599.5365 -4588.8909 LINE MINIMIZER REDUCING GRADIENT FROM 14466.2 TO 14.4662 PRESSURE: 1186 -4718.71 -155.184 -107.879 -155.184 -4754.2 47.5541 -107.879 47.5541 -4339.09 GPRESSURE: 1186 -4706.5 -158.493 -114.332 -152.698 -4747.82 44.3016 -106.886 49.7422 -4326.55 ENERGY: 1186 2501.3466 3589.4571 5652.7772 11.7368 -88843.1793 1627.8111 0.0000 0.0000 0.0000 -75460.0505 0.0000 -75460.0505 -75460.0505 0.0000 -4603.9969 -4593.6209 329585.6008 -4603.9969 -4593.6209 PRESSURE: 1187 -4721.91 -157.895 -103.78 -157.895 -4768.2 48.9173 -103.78 48.9173 -4338.88 GPRESSURE: 1187 -4709.34 -161.131 -108.63 -155.345 -4758.46 45.7267 -103.803 51.1683 -4327.77 ENERGY: 1187 2502.4905 3590.0359 5652.3473 11.8417 -88850.6794 1631.0394 0.0000 0.0000 0.0000 -75462.9247 0.0000 -75462.9247 -75462.9247 0.0000 -4609.6640 -4598.5200 329585.6008 -4609.6640 -4598.5200 PRESSURE: 1188 -4732.08 -163.179 -95.4154 -163.179 -4799.84 51.6 -95.4154 51.6 -4342.05 GPRESSURE: 1188 -4715.7 -166.304 -97.1181 -160.539 -4780.16 48.587 -97.516 54.0332 -4330.78 ENERGY: 1188 2510.1329 3593.4531 5651.6012 12.2627 -88865.8649 1637.9744 0.0000 0.0000 0.0000 -75460.4406 0.0000 -75460.4406 -75460.4406 0.0000 -4624.6573 -4608.8787 329585.6008 -4624.6573 -4608.8787 LINE MINIMIZER BRACKET: DX 0.000489567 0.000979135 DU -2.87412 2.48404 DUDX -8792.96 -3119.24 8235.62 PRESSURE: 1189 -4724.22 -159.401 -101.459 -159.401 -4776.43 49.6843 -101.459 49.6843 -4339.34 GPRESSURE: 1189 -4711.01 -162.602 -105.433 -156.824 -4764.37 46.5363 -102.051 51.9804 -4328.58 ENERGY: 1189 2503.8847 3590.6773 5652.1265 11.9298 -88854.8577 1632.8877 0.0000 0.0000 0.0000 -75463.3518 0.0000 -75463.3518 -75463.3518 0.0000 -4613.3298 -4601.3201 329585.6008 -4613.3298 -4601.3201 LINE MINIMIZER BRACKET: DX 0.000269982 0.000709152 DU -0.427111 2.91115 DUDX -3119.24 10.4982 8235.62 LINE MINIMIZER REDUCING GRADIENT FROM 14023.3 TO 14.0233 PRESSURE: 1190 -4716.92 -160.124 -103.232 -160.124 -4769.28 47.6356 -103.232 47.6356 -4335.38 GPRESSURE: 1190 -4706.81 -162.593 -106.149 -156.297 -4757.8 44.7103 -104.821 50.1373 -4326.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2503.4543 3590.3228 5651.6284 12.0090 -88861.1729 1634.8917 0.0000 0.0000 0.0000 -75468.8666 0.0000 -75468.8666 -75468.8666 0.0000 -4607.1942 -4597.0360 329585.6008 -4607.1942 -4597.0360 PRESSURE: 1191 -4710.78 -160.799 -104.985 -160.799 -4763.27 45.5636 -104.985 45.5636 -4332.34 GPRESSURE: 1191 -4702.78 -162.547 -106.824 -155.726 -4751.36 42.8863 -107.557 48.3014 -4324.37 ENERGY: 1191 2504.3629 3590.5366 5651.1719 12.1488 -88867.5102 1637.0430 0.0000 0.0000 0.0000 -75472.2469 0.0000 -75472.2469 -75472.2469 0.0000 -4602.1316 -4592.8351 329585.6008 -4602.1316 -4592.8351 PRESSURE: 1192 -4701.73 -162.03 -108.36 -162.03 -4754.59 41.2364 -108.36 41.2364 -4329.59 GPRESSURE: 1192 -4695.02 -162.37 -108 -154.501 -4738.75 39.1482 -112.887 44.5426 -4320.51 ENERGY: 1192 2510.1996 3592.6700 5650.3849 12.6116 -88880.3229 1641.7916 0.0000 0.0000 0.0000 -75472.6651 0.0000 -75472.6651 -75472.6651 0.0000 -4595.3057 -4584.7615 329585.6008 -4595.3057 -4584.7615 PRESSURE: 1193 -4696.3 -163.953 -115.239 -163.953 -4750.51 32.42 -115.239 32.42 -4336.59 GPRESSURE: 1193 -4680.4 -161.636 -110.328 -151.635 -4714.57 31.8442 -123.596 37.2139 -4313.64 ENERGY: 1193 2537.9969 3603.7639 5649.3211 14.2801 -88906.1997 1653.1060 0.0000 0.0000 0.0000 -75447.7317 0.0000 -75447.7317 -75447.7317 0.0000 -4594.4668 -4569.5370 329585.6008 -4594.4668 -4569.5370 LINE MINIMIZER BRACKET: DX 0.000938093 0.00187619 DU -0.418249 24.9334 DUDX -4933.34 4177.72 22505.5 PRESSURE: 1194 -4705.21 -161.515 -106.84 -161.515 -4757.95 43.22 -106.84 43.22 -4330.28 GPRESSURE: 1194 -4698.41 -162.484 -107.485 -155.095 -4744.39 40.8551 -110.49 46.2492 -4322.18 ENERGY: 1194 2506.8986 3591.4245 5650.7196 12.3721 -88874.4847 1639.5723 0.0000 0.0000 0.0000 -75473.4976 0.0000 -75473.4976 -75473.4976 0.0000 -4597.8137 -4588.3238 329585.6008 -4597.8137 -4588.3238 LINE MINIMIZER BRACKET: DX 0.000514276 0.000423816 DU -1.2507 0.832452 DUDX -4933.34 58.5033 4177.72 PRESSURE: 1195 -4705.73 -161.435 -106.658 -161.435 -4758.44 43.455 -106.658 43.455 -4330.42 GPRESSURE: 1195 -4698.86 -162.48 -107.422 -155.149 -4745.1 41.0572 -110.199 46.4536 -4322.39 ENERGY: 1195 2506.5726 3591.3049 5650.7625 12.3465 -88873.7944 1639.3113 0.0000 0.0000 0.0000 -75473.4965 0.0000 -75473.4965 -75473.4965 0.0000 -4598.1973 -4588.7795 329585.6008 -4598.1973 -4588.7795 LINE MINIMIZER BRACKET: DX 5.14276e-05 0.000423816 DU -0.00106704 0.832452 DUDX -441.039 58.5033 4177.72 PRESSURE: 1196 -4705.41 -161.481 -106.77 -161.481 -4758.12 43.3079 -106.77 43.3079 -4330.33 GPRESSURE: 1196 -4698.58 -162.479 -107.459 -155.111 -4744.64 40.931 -110.38 46.3252 -4322.26 ENERGY: 1196 2506.7764 3591.3796 5650.7354 12.3626 -88874.2303 1639.4757 0.0000 0.0000 0.0000 -75473.5006 0.0000 -75473.5006 -75473.5006 0.0000 -4597.9543 -4588.4925 329585.6008 -4597.9543 -4588.4925 LINE MINIMIZER BRACKET: DX 3.24458e-05 1.89819e-05 DU -0.00408698 0.00301994 DUDX -441.039 -125.902 58.5033 PRESSURE: 1197 -4705.36 -161.491 -106.785 -161.491 -4758.08 43.2895 -106.785 43.2895 -4330.32 GPRESSURE: 1197 -4698.54 -162.482 -107.463 -155.109 -4744.58 40.9152 -110.403 46.3093 -4322.24 ENERGY: 1197 2506.8032 3591.3894 5650.7319 12.3647 -88874.2850 1639.4970 0.0000 0.0000 0.0000 -75473.4987 0.0000 -75473.4987 -75473.4987 0.0000 -4597.9213 -4588.4534 329585.6008 -4597.9213 -4588.4534 LINE MINIMIZER BRACKET: DX 3.24458e-05 4.19274e-06 DU -0.00408698 0.00189601 DUDX -441.039 -125.902 -85.1641 PRESSURE: 1198 -4705.41 -161.481 -106.77 -161.481 -4758.12 43.3079 -106.77 43.3079 -4330.33 GPRESSURE: 1198 -4698.58 -162.479 -107.459 -155.111 -4744.64 40.931 -110.38 46.3252 -4322.26 ENERGY: 1198 2506.7764 3591.3796 5650.7354 12.3626 -88874.2303 1639.4757 0.0000 0.0000 0.0000 -75473.5006 0.0000 -75473.5006 -75473.5006 0.0000 -4597.9543 -4588.4924 329585.6008 -4597.9543 -4588.4924 LINE MINIMIZER REDUCING GRADIENT FROM 15797.6 TO 15.7976 PRESSURE: 1199 -4705.97 -162.289 -101.977 -162.289 -4765.99 43.8491 -101.977 43.8491 -4325.66 GPRESSURE: 1199 -4702.84 -161.807 -101.796 -154.22 -4754.82 42.8134 -107.069 47.239 -4319.83 ENERGY: 1199 2505.9359 3590.5806 5649.9606 12.5699 -88886.1540 1644.4068 0.0000 0.0000 0.0000 -75482.7002 0.0000 -75482.7002 -75482.7002 0.0000 -4599.2064 -4592.4948 329585.6008 -4599.2064 -4592.4948 PRESSURE: 1200 -4711.05 -162.959 -97.2497 -162.959 -4778.59 44.3831 -97.2497 44.3831 -4325.5 GPRESSURE: 1200 -4707.35 -161.136 -96.1574 -153.327 -4765.31 44.8169 -103.777 48.2453 -4317.8 TIMING: 1200 CPU: 12.3308, 0.0096472/step Wall: 12.3308, 0.00964722/step, 0.00750339 hours remaining, 3616.214844 MB of memory 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 2511.1146 3592.1599 5649.2998 12.9389 -88898.1303 1649.9595 0.0000 0.0000 0.0000 -75482.6575 0.0000 -75482.6575 -75482.6575 0.0000 -4605.0450 -4596.8194 329585.6008 -4605.0450 -4596.8194 LINE MINIMIZER BRACKET: DX 0.00086822 0.00086822 DU -9.19959 0.0426576 DUDX -15797.6 -5233.9 5341.01 PRESSURE: 1201 -4707.94 -162.636 -99.6095 -162.636 -4771.68 44.1055 -99.6095 44.1055 -4325.09 GPRESSURE: 1201 -4705.06 -161.468 -98.988 -153.775 -4760.02 43.785 -105.419 47.7164 -4318.85 ENERGY: 1201 2507.7490 3591.0654 5649.6190 12.7325 -88892.1193 1647.0790 0.0000 0.0000 0.0000 -75483.8744 0.0000 -75483.8744 -75483.8744 0.0000 -4601.5722 -4594.6419 329585.6008 -4601.5722 -4594.6419 LINE MINIMIZER BRACKET: DX 0.000430073 0.000438147 DU -1.17422 1.21688 DUDX -5233.9 2.01464 5341.01 LINE MINIMIZER REDUCING GRADIENT FROM 20039.4 TO 20.0394 PRESSURE: 1202 -4687.97 -157.291 -106.437 -157.291 -4755.2 43.4359 -106.437 43.4359 -4308.59 GPRESSURE: 1202 -4686.77 -156.106 -104.366 -148.914 -4745.96 43.3352 -111.226 46.7999 -4304.18 ENERGY: 1202 2506.9311 3589.3305 5649.2581 12.7410 -88897.6201 1649.6384 0.0000 0.0000 0.0000 -75489.7211 0.0000 -75489.7211 -75489.7211 0.0000 -4583.9196 -4578.9701 329585.6008 -4583.9196 -4578.9701 PRESSURE: 1203 -4669.63 -152.049 -113.136 -152.049 -4740.24 42.6655 -113.136 42.6655 -4293.5 GPRESSURE: 1203 -4668.77 -150.877 -109.584 -144.188 -4732.04 42.8344 -116.889 45.8413 -4289.68 ENERGY: 1203 2508.5032 3588.4013 5648.9367 12.8136 -88903.1435 1652.3928 0.0000 0.0000 0.0000 -75492.0960 0.0000 -75492.0960 -75492.0960 0.0000 -4567.7883 -4563.4964 329585.6008 -4567.7883 -4563.4964 PRESSURE: 1204 -4637.82 -141.426 -126.348 -141.426 -4714.79 40.9756 -126.348 40.9756 -4267.88 GPRESSURE: 1204 -4633.68 -140.389 -119.775 -134.689 -4704.52 41.8467 -127.984 43.9279 -4261.49 ENERGY: 1204 2518.8258 3588.9568 5648.4113 13.1499 -88914.3279 1658.4947 0.0000 0.0000 0.0000 -75486.4895 0.0000 -75486.4895 -75486.4895 0.0000 -4540.1639 -4533.2297 329585.6008 -4540.1639 -4533.2297 LINE MINIMIZER BRACKET: DX 0.00037906 0.00075812 DU -2.3749 5.6065 DUDX -10928.4 -1813.79 16441.3 PRESSURE: 1205 -4666.15 -150.982 -114.499 -150.982 -4737.39 42.5038 -114.499 42.5038 -4290.64 GPRESSURE: 1205 -4665.2 -149.818 -110.648 -143.229 -4729.23 42.7315 -118.042 45.6504 -4286.79 ENERGY: 1205 2509.1046 3588.3121 5648.8771 12.8358 -88904.2355 1652.9673 0.0000 0.0000 0.0000 -75492.1387 0.0000 -75492.1387 -75492.1387 0.0000 -4564.7264 -4560.4080 329585.6008 -4564.7264 -4560.4080 LINE MINIMIZER BRACKET: DX 7.5812e-05 0.000682308 DU -0.0427765 5.64928 DUDX -1813.79 10.0516 16441.3 LINE MINIMIZER REDUCING GRADIENT FROM 15171 TO 15.171 PRESSURE: 1206 -4667.16 -149.877 -111.573 -149.877 -4735.7 41.0778 -111.573 41.0778 -4292.35 GPRESSURE: 1206 -4666.99 -149.762 -106.852 -143.583 -4730.88 39.9933 -114.557 43.1993 -4288.59 ENERGY: 1206 2507.6564 3587.6535 5648.7347 12.7423 -88909.4298 1655.1266 0.0000 0.0000 0.0000 -75497.5162 0.0000 -75497.5162 -75497.5162 0.0000 -4565.0697 -4562.1543 329585.6008 -4565.0697 -4562.1543 PRESSURE: 1207 -4669.19 -148.75 -108.689 -148.75 -4735.09 39.6632 -108.689 39.6632 -4294.97 GPRESSURE: 1207 -4668.78 -149.722 -103.081 -143.946 -4732.52 37.2952 -111.106 40.7955 -4290.34 ENERGY: 1207 2507.8091 3587.5514 5648.6161 12.6962 -88914.5445 1657.4282 0.0000 0.0000 0.0000 -75500.4436 0.0000 -75500.4436 -75500.4436 0.0000 -4566.4151 -4563.8808 329585.6008 -4566.4151 -4563.8808 PRESSURE: 1208 -4677.07 -146.341 -102.855 -146.341 -4737.65 36.6266 -102.855 36.6266 -4303.74 GPRESSURE: 1208 -4673.05 -149.587 -95.4209 -144.636 -4736.4 31.8081 -104.11 35.8933 -4294.45 ENERGY: 1208 2512.9209 3589.0168 5648.4504 12.7474 -88925.1474 1662.4636 0.0000 0.0000 0.0000 -75499.5484 0.0000 -75499.5484 -75499.5484 0.0000 -4572.8239 -4567.9692 329585.6008 -4572.8239 -4567.9692 LINE MINIMIZER BRACKET: DX 0.000430017 0.000860034 DU -2.92734 0.895157 DUDX -9740.38 -4304.97 6588.46 PRESSURE: 1209 -4671.83 -147.784 -106.377 -147.784 -4735.51 38.4941 -106.377 38.4941 -4297.91 GPRESSURE: 1209 -4670.46 -149.655 -100.043 -144.206 -4733.99 35.1198 -108.331 38.8593 -4291.87 ENERGY: 1209 2509.0963 3587.8736 5648.5379 12.6937 -88918.7663 1659.3859 0.0000 0.0000 0.0000 -75501.1789 0.0000 -75501.1789 -75501.1789 0.0000 -4568.4144 -4565.4398 329585.6008 -4568.4144 -4565.4398 LINE MINIMIZER BRACKET: DX 0.000346292 0.000513742 DU -0.73532 1.63048 DUDX -4304.97 77.552 6588.46 PRESSURE: 1210 -4671.57 -147.876 -106.606 -147.876 -4735.45 38.6254 -106.606 38.6254 -4297.6 GPRESSURE: 1210 -4670.33 -149.657 -100.346 -144.173 -4733.86 35.35 -108.607 39.0673 -4291.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2508.9208 3587.8252 5648.5450 12.6925 -88918.3665 1659.1859 0.0000 0.0000 0.0000 -75501.1970 0.0000 -75501.1970 -75501.1970 0.0000 -4568.2089 -4565.3089 329585.6008 -4568.2089 -4565.3089 LINE MINIMIZER BRACKET: DX 0.000311663 3.46292e-05 DU -0.753477 0.0181569 DUDX -4304.97 -360.938 77.552 PRESSURE: 1211 -4671.63 -147.862 -106.562 -147.862 -4735.46 38.5985 -106.562 38.5985 -4297.68 GPRESSURE: 1211 -4670.36 -149.662 -100.287 -144.184 -4733.89 35.3028 -108.554 39.025 -4291.78 ENERGY: 1211 2508.9557 3587.8347 5648.5436 12.6928 -88918.4530 1659.2266 0.0000 0.0000 0.0000 -75501.1996 0.0000 -75501.1996 -75501.1996 0.0000 -4568.2561 -4565.3419 329585.6008 -4568.2561 -4565.3419 LINE MINIMIZER BRACKET: DX 7.05948e-06 2.75697e-05 DU -0.002552 0.0207089 DUDX -360.938 -271.546 77.552 PRESSURE: 1212 -4671.65 -147.847 -106.541 -147.847 -4735.46 38.5843 -106.541 38.5843 -4297.7 GPRESSURE: 1212 -4670.37 -149.656 -100.258 -144.183 -4733.9 35.2784 -108.527 39.003 -4291.78 ENERGY: 1212 2508.9740 3587.8398 5648.5428 12.6929 -88918.4906 1659.2477 0.0000 0.0000 0.0000 -75501.1934 0.0000 -75501.1934 -75501.1934 0.0000 -4568.2721 -4565.3503 329585.6008 -4568.2721 -4565.3503 LINE MINIMIZER BRACKET: DX 7.05948e-06 3.66016e-06 DU -0.002552 0.00621713 DUDX -360.938 -271.546 -225.192 PRESSURE: 1213 -4671.63 -147.862 -106.562 -147.862 -4735.46 38.5985 -106.562 38.5985 -4297.68 GPRESSURE: 1213 -4670.36 -149.662 -100.287 -144.184 -4733.89 35.3028 -108.554 39.025 -4291.78 ENERGY: 1213 2508.9557 3587.8347 5648.5436 12.6928 -88918.4530 1659.2266 0.0000 0.0000 0.0000 -75501.1996 0.0000 -75501.1996 -75501.1996 0.0000 -4568.2561 -4565.3419 329585.6008 -4568.2561 -4565.3419 LINE MINIMIZER REDUCING GRADIENT FROM 13634.5 TO 13.6345 PRESSURE: 1214 -4668.03 -148.046 -108.454 -148.046 -4735.15 42.1044 -108.454 42.1044 -4294.66 GPRESSURE: 1214 -4664.72 -150.418 -103.418 -145.022 -4734.61 39.027 -111.213 41.9641 -4289.06 ENERGY: 1214 2508.2059 3586.7158 5648.4276 12.4733 -88924.0251 1661.8598 0.0000 0.0000 0.0000 -75506.3427 0.0000 -75506.3427 -75506.3427 0.0000 -4565.9484 -4562.7960 329585.6008 -4565.9484 -4562.7960 PRESSURE: 1215 -4665.35 -148.239 -110.392 -148.239 -4735.78 45.6135 -110.392 45.6135 -4292.63 GPRESSURE: 1215 -4659.14 -151.215 -106.592 -145.901 -4735.4 42.8002 -113.911 44.9439 -4286.5 ENERGY: 1215 2508.6180 3586.1075 5648.3371 12.2941 -88929.6185 1664.6058 0.0000 0.0000 0.0000 -75509.6560 0.0000 -75509.6560 -75509.6560 0.0000 -4564.5876 -4560.3469 329585.6008 -4564.5876 -4560.3469 PRESSURE: 1216 -4662.88 -148.277 -114.147 -148.277 -4739.91 52.4906 -114.147 52.4906 -4291.06 GPRESSURE: 1216 -4648.4 -152.546 -112.799 -147.42 -4737.17 50.3255 -119.173 50.8722 -4281.42 ENERGY: 1216 2512.9238 3586.4240 5648.2319 12.0585 -88940.7975 1670.4418 0.0000 0.0000 0.0000 -75510.7174 0.0000 -75510.7174 -75510.7174 0.0000 -4564.6162 -4555.6625 329585.6008 -4564.6162 -4555.6625 PRESSURE: 1217 -4669.24 -147.854 -121.195 -147.854 -4760.06 65.4063 -121.195 65.4063 -4298.92 GPRESSURE: 1217 -4628.19 -155.03 -124.655 -150.377 -4742.02 65.0635 -129.187 62.4207 -4272.37 ENERGY: 1217 2535.4458 3593.2004 5648.3263 12.0916 -88963.4951 1683.5311 0.0000 0.0000 0.0000 -75490.9000 0.0000 -75490.9000 -75490.9000 0.0000 -4576.0718 -4547.5247 329585.6008 -4576.0718 -4547.5247 LINE MINIMIZER BRACKET: DX 0.00088385 0.0017677 DU -1.06146 19.8174 DUDX -5387.62 2869.05 19439.4 PRESSURE: 1218 -4663.3 -148.261 -112.868 -148.261 -4737.99 50.0708 -112.868 50.0708 -4291.22 GPRESSURE: 1218 -4652.11 -152.058 -110.66 -146.864 -4736.48 47.6599 -117.363 48.7714 -4283.2 ENERGY: 1218 2510.8768 3586.0790 5648.2574 12.1227 -88936.8421 1668.3320 0.0000 0.0000 0.0000 -75511.1742 0.0000 -75511.1742 -75511.1742 0.0000 -4564.1689 -4557.2633 329585.6008 -4564.1689 -4557.2633 LINE MINIMIZER BRACKET: DX 0.000572325 0.000311525 DU -1.51817 0.456714 DUDX -5387.62 -42.6203 2869.05 PRESSURE: 1219 -4663.21 -148.252 -113.001 -148.252 -4738.14 50.3041 -113.001 50.3041 -4291.19 GPRESSURE: 1219 -4651.71 -152.098 -110.879 -146.908 -4736.53 47.9158 -117.551 48.9727 -4283.02 ENERGY: 1219 2511.0555 3586.1021 5648.2543 12.1154 -88937.2261 1668.5404 0.0000 0.0000 0.0000 -75511.1585 0.0000 -75511.1585 -75511.1585 0.0000 -4564.1796 -4557.0887 329585.6008 -4564.1796 -4557.0887 LINE MINIMIZER BRACKET: DX 0.000572325 3.11525e-05 DU -1.51817 0.0156932 DUDX -5387.62 -42.6203 248.455 PRESSURE: 1220 -4663.29 -148.26 -112.882 -148.26 -4738.01 50.0976 -112.882 50.0976 -4291.22 GPRESSURE: 1220 -4652.07 -152.062 -110.683 -146.869 -4736.5 47.689 -117.383 48.7951 -4283.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2510.8944 3586.0812 5648.2571 12.1220 -88936.8849 1668.3529 0.0000 0.0000 0.0000 -75511.1774 0.0000 -75511.1774 -75511.1774 0.0000 -4564.1749 -4557.2511 329585.6008 -4564.1749 -4557.2511 LINE MINIMIZER BRACKET: DX 3.11525e-06 2.80372e-05 DU -0.00326183 0.018955 DUDX -42.6203 -13.5126 248.455 LINE MINIMIZER REDUCING GRADIENT FROM 17729.7 TO 17.7297 PRESSURE: 1221 -4676.67 -149.381 -115.715 -149.381 -4746.59 45.1046 -115.715 45.1046 -4290.15 GPRESSURE: 1221 -4660.72 -153.39 -115.722 -148.964 -4742.1 46.9054 -120.177 45.675 -4281.64 ENERGY: 1221 2510.4341 3586.1190 5647.9632 11.8105 -88950.1369 1674.3899 0.0000 0.0000 0.0000 -75519.4202 0.0000 -75519.4202 -75519.4202 0.0000 -4571.1354 -4561.4875 329585.6008 -4571.1354 -4561.4875 PRESSURE: 1222 -4694.82 -150.222 -118.622 -150.222 -4760.46 40.1099 -118.622 40.1099 -4294.23 GPRESSURE: 1222 -4669.87 -154.554 -120.733 -150.922 -4748.53 46.1926 -122.975 42.6669 -4281.03 ENERGY: 1222 2516.5016 3588.8144 5647.7965 11.6724 -88963.6564 1681.0754 0.0000 0.0000 0.0000 -75517.7960 0.0000 -75517.7960 -75517.7960 0.0000 -4583.1715 -4566.4778 329585.6008 -4583.1715 -4566.4778 LINE MINIMIZER BRACKET: DX 0.000751376 0.000751376 DU -8.24274 1.62416 DUDX -17729.7 -4466.31 8807.24 PRESSURE: 1223 -4682.25 -149.686 -116.744 -149.686 -4750.7 43.4092 -116.744 43.4092 -4290.9 GPRESSURE: 1223 -4663.75 -153.792 -117.471 -149.625 -4744.2 46.6444 -121.174 44.6381 -4281.29 ENERGY: 1223 2511.7492 3586.7305 5647.8930 11.7445 -88954.6566 1676.5693 0.0000 0.0000 0.0000 -75519.9700 0.0000 -75519.9700 -75519.9700 0.0000 -4574.6180 -4563.0804 329585.6008 -4574.6180 -4563.0804 LINE MINIMIZER BRACKET: DX 0.000253163 0.000498213 DU -0.549829 2.17399 DUDX -4466.31 4.21802 8807.24 LINE MINIMIZER REDUCING GRADIENT FROM 16789.7 TO 16.7897 PRESSURE: 1224 -4679.22 -146.866 -118.127 -146.866 -4750.21 47.5216 -118.127 47.5216 -4295.92 GPRESSURE: 1224 -4661.96 -151.577 -119.717 -147.843 -4743.66 51.2438 -123.247 48.7799 -4284.5 ENERGY: 1224 2510.2885 3586.6754 5647.5932 11.6518 -88960.3442 1678.8125 0.0000 0.0000 0.0000 -75525.3228 0.0000 -75525.3228 -75525.3228 0.0000 -4575.1165 -4563.3717 329585.6008 -4575.1165 -4563.3717 PRESSURE: 1225 -4677.34 -144.033 -119.472 -144.033 -4750.95 51.574 -119.472 51.574 -4301.92 GPRESSURE: 1225 -4660.28 -149.369 -121.937 -146.064 -4743.26 55.8059 -125.299 52.8898 -4287.66 ENERGY: 1225 2510.3107 3587.1642 5647.3226 11.5954 -88966.0245 1681.1997 0.0000 0.0000 0.0000 -75528.4318 0.0000 -75528.4318 -75528.4318 0.0000 -4576.7362 -4563.7334 329585.6008 -4576.7362 -4563.7334 PRESSURE: 1226 -4677.02 -138.172 -122.192 -138.172 -4755.7 59.359 -122.192 59.359 -4317.51 GPRESSURE: 1226 -4657.21 -144.813 -126.419 -142.358 -4742.5 64.7163 -129.469 60.8893 -4294.47 ENERGY: 1226 2514.8028 3589.7747 5646.8686 11.5919 -88977.4289 1686.4142 0.0000 0.0000 0.0000 -75527.9767 0.0000 -75527.9767 -75527.9767 0.0000 -4583.4085 -4564.7247 329585.6008 -4583.4085 -4564.7247 LINE MINIMIZER BRACKET: DX 0.000383192 0.000766385 DU -3.10898 0.455095 DUDX -11048.6 -5303.16 6202.32 PRESSURE: 1227 -4676.6 -141.437 -120.698 -141.437 -4752.54 55.0811 -120.698 55.0811 -4308.36 GPRESSURE: 1227 -4658.82 -147.353 -123.955 -144.427 -4742.91 59.8051 -127.169 56.4789 -4290.66 ENERGY: 1227 2511.5968 3588.0686 5647.1042 11.5758 -88971.1413 1683.4711 0.0000 0.0000 0.0000 -75529.3248 0.0000 -75529.3248 -75529.3248 0.0000 -4579.1661 -4564.1306 329585.6008 -4579.1661 -4564.1306 LINE MINIMIZER BRACKET: DX 0.000344605 0.00042178 DU -0.892956 1.34805 DUDX -5303.16 -133.083 6202.32 PRESSURE: 1228 -4676.56 -141.102 -120.827 -141.102 -4752.79 55.5134 -120.827 55.5134 -4309.2 GPRESSURE: 1228 -4658.64 -147.091 -124.182 -144.209 -4742.86 60.2972 -127.378 56.9231 -4291.03 ENERGY: 1228 2511.8366 3588.2095 5647.0790 11.5754 -88971.7594 1683.7573 0.0000 0.0000 0.0000 -75529.3014 0.0000 -75529.3014 -75529.3014 0.0000 -4579.5165 -4564.1743 329585.6008 -4579.5165 -4564.1743 LINE MINIMIZER BRACKET: DX 0.000344605 4.2178e-05 DU -0.892956 0.0233401 DUDX -5303.16 -133.083 500.354 PRESSURE: 1229 -4676.59 -141.403 -120.712 -141.403 -4752.56 55.119 -120.712 55.119 -4308.43 GPRESSURE: 1229 -4658.8 -147.326 -123.979 -144.404 -4742.9 59.8495 -127.191 56.5183 -4290.69 ENERGY: 1229 2511.6200 3588.0824 5647.1016 11.5758 -88971.1992 1683.4997 0.0000 0.0000 0.0000 -75529.3197 0.0000 -75529.3197 -75529.3197 0.0000 -4579.1959 -4564.1304 329585.6008 -4579.1959 -4564.1304 LINE MINIMIZER BRACKET: DX 0.000344605 4.2178e-06 DU -0.892956 0.00508543 DUDX -5303.16 -133.083 -69.78 PRESSURE: 1230 -4676.6 -141.437 -120.698 -141.437 -4752.54 55.0811 -120.698 55.0811 -4308.36 GPRESSURE: 1230 -4658.82 -147.353 -123.955 -144.427 -4742.91 59.8051 -127.169 56.4789 -4290.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2511.5968 3588.0686 5647.1042 11.5758 -88971.1413 1683.4711 0.0000 0.0000 0.0000 -75529.3248 0.0000 -75529.3248 -75529.3248 0.0000 -4579.1661 -4564.1306 329585.6008 -4579.1661 -4564.1306 LINE MINIMIZER REDUCING GRADIENT FROM 15562.1 TO 15.5621 PRESSURE: 1231 -4674.12 -141.257 -119.327 -141.257 -4746.5 55.8927 -119.327 55.8927 -4304.24 GPRESSURE: 1231 -4658.22 -146.26 -122.852 -144.227 -4737.41 60.2692 -125.793 56.5177 -4286.91 ENERGY: 1231 2510.2439 3588.1120 5646.6344 11.5422 -88976.4892 1685.4969 0.0000 0.0000 0.0000 -75534.4600 0.0000 -75534.4600 -75534.4600 0.0000 -4574.9545 -4560.8439 329585.6008 -4574.9545 -4560.8439 PRESSURE: 1232 -4672.72 -141.06 -117.941 -141.06 -4741.59 56.6683 -117.941 56.6683 -4301.23 GPRESSURE: 1232 -4657.74 -145.18 -121.739 -144.036 -4732.06 60.7293 -124.404 56.5542 -4283.31 ENERGY: 1232 2510.0428 3588.6634 5646.1897 11.5373 -88981.9165 1687.6462 0.0000 0.0000 0.0000 -75537.8370 0.0000 -75537.8370 -75537.8370 0.0000 -4571.8435 -4557.7045 329585.6008 -4571.8435 -4557.7045 PRESSURE: 1233 -4673.01 -140.526 -115.022 -140.526 -4735.07 58.0207 -115.022 58.0207 -4298.1 GPRESSURE: 1233 -4657.12 -142.96 -119.374 -143.602 -4721.73 61.5632 -121.499 56.5257 -4276.2 ENERGY: 1233 2513.1014 3591.2894 5645.3773 11.6137 -88992.8460 1692.3232 0.0000 0.0000 0.0000 -75539.1409 0.0000 -75539.1409 -75539.1409 0.0000 -4568.7268 -4551.6826 329585.6008 -4568.7268 -4551.6826 PRESSURE: 1234 -4685.56 -139.295 -109.266 -139.295 -4735.71 59.9788 -109.266 59.9788 -4304.38 GPRESSURE: 1234 -4656.58 -138.669 -114.754 -142.91 -4702.97 62.9304 -115.813 56.1247 -4263.27 ENERGY: 1234 2533.1098 3602.6294 5644.0668 12.1085 -89015.3073 1703.2505 0.0000 0.0000 0.0000 -75520.1424 0.0000 -75520.1424 -75520.1424 0.0000 -4575.2152 -4540.9434 329585.6008 -4575.2152 -4540.9434 LINE MINIMIZER BRACKET: DX 0.000782911 0.00156582 DU -1.30393 18.9985 DUDX -6339.41 2916.87 21556.8 PRESSURE: 1235 -4672.56 -140.716 -115.946 -140.716 -4736.72 57.6274 -115.946 57.6274 -4298.74 GPRESSURE: 1235 -4657.36 -143.672 -120.12 -143.749 -4725.02 61.3196 -122.414 56.5595 -4278.52 ENERGY: 1235 2511.6269 3590.2334 5645.6247 11.5769 -88989.4164 1690.7793 0.0000 0.0000 0.0000 -75539.5752 0.0000 -75539.5752 -75539.5752 0.0000 -4569.3401 -4553.6341 329585.6008 -4569.3401 -4553.6341 LINE MINIMIZER BRACKET: DX 0.000533733 0.000249178 DU -1.73822 0.434292 DUDX -6339.41 -33.319 2916.87 PRESSURE: 1236 -4672.6 -140.704 -115.853 -140.704 -4736.56 57.6705 -115.853 57.6705 -4298.66 GPRESSURE: 1236 -4657.35 -143.607 -120.046 -143.74 -4724.71 61.3475 -122.323 56.5595 -4278.29 ENERGY: 1236 2511.7532 3590.3297 5645.5995 11.5801 -88989.7714 1690.9313 0.0000 0.0000 0.0000 -75539.5775 0.0000 -75539.5775 -75539.5775 0.0000 -4569.2747 -4553.4523 329585.6008 -4569.2747 -4553.4523 LINE MINIMIZER BRACKET: DX 2.49178e-05 0.000224261 DU -0.00227161 0.436563 DUDX -33.319 261.557 2916.87 PRESSURE: 1237 -4672.59 -140.708 -115.889 -140.708 -4736.63 57.6546 -115.889 57.6546 -4298.68 GPRESSURE: 1237 -4657.36 -143.63 -120.075 -143.743 -4724.83 61.3371 -122.357 56.5594 -4278.37 ENERGY: 1237 2511.7058 3590.2938 5645.6088 11.5789 -88989.6405 1690.8749 0.0000 0.0000 0.0000 -75539.5783 0.0000 -75539.5783 -75539.5783 0.0000 -4569.2993 -4553.5206 329585.6008 -4569.2993 -4553.5206 LINE MINIMIZER BRACKET: DX 1.5679e-05 9.2388e-06 DU -0.003022 0.000750394 DUDX -33.319 152.203 261.557 PRESSURE: 1238 -4672.58 -140.714 -115.902 -140.714 -4736.65 57.6482 -115.902 57.6482 -4298.69 GPRESSURE: 1238 -4657.36 -143.644 -120.086 -143.748 -4724.88 61.3327 -122.371 56.5589 -4278.4 ENERGY: 1238 2511.6883 3590.2804 5645.6123 11.5785 -88989.5902 1690.8538 0.0000 0.0000 0.0000 -75539.5770 0.0000 -75539.5770 -75539.5770 0.0000 -4569.3071 -4553.5449 329585.6008 -4569.3071 -4553.5449 LINE MINIMIZER BRACKET: DX 3.45911e-06 9.2388e-06 DU -0.00126596 0.000750394 DUDX 111.33 152.203 261.557 PRESSURE: 1239 -4672.59 -140.708 -115.889 -140.708 -4736.63 57.6546 -115.889 57.6546 -4298.68 GPRESSURE: 1239 -4657.36 -143.63 -120.075 -143.743 -4724.83 61.3371 -122.357 56.5594 -4278.37 ENERGY: 1239 2511.7058 3590.2938 5645.6088 11.5789 -88989.6405 1690.8749 0.0000 0.0000 0.0000 -75539.5782 0.0000 -75539.5782 -75539.5782 0.0000 -4569.2993 -4553.5206 329585.6008 -4569.2993 -4553.5206 LINE MINIMIZER REDUCING GRADIENT FROM 15650.5 TO 15.6505 PRESSURE: 1240 -4676.07 -147.248 -113.903 -147.248 -4744.32 57.6721 -113.903 57.6721 -4293.49 GPRESSURE: 1240 -4662.75 -146.33 -115.934 -146.796 -4733.05 63.3481 -117.501 58.3427 -4280.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 2510.4907 3591.4148 5644.6582 11.5986 -89001.2967 1695.6860 0.0000 0.0000 0.0000 -75547.4483 0.0000 -75547.4483 -75547.4483 0.0000 -4571.2924 -4558.6261 329585.6008 -4571.2924 -4558.6261 PRESSURE: 1241 -4684.02 -153.748 -111.789 -153.748 -4756.48 57.5124 -111.789 57.5124 -4292.74 GPRESSURE: 1241 -4668.75 -149.062 -111.729 -149.887 -4741.77 65.3909 -112.57 60.1683 -4282.48 ENERGY: 1241 2514.6736 3594.4462 5643.8154 11.7455 -89013.1826 1700.9828 0.0000 0.0000 0.0000 -75547.5191 0.0000 -75547.5191 -75547.5191 0.0000 -4577.7461 -4564.3302 329585.6008 -4577.7461 -4564.3302 PRESSURE: 1242 -4713.14 -166.679 -107.57 -166.679 -4794.27 56.7523 -107.57 56.7523 -4304.18 GPRESSURE: 1242 -4682.4 -154.651 -103.42 -156.263 -4760.72 69.6305 -102.832 63.9819 -4288.97 ENERGY: 1242 2539.3127 3606.2320 5642.4581 12.4162 -89037.5414 1713.0988 0.0000 0.0000 0.0000 -75524.0236 0.0000 -75524.0236 -75524.0236 0.0000 -4603.8625 -4577.3596 329585.6008 -4603.8625 -4577.3596 LINE MINIMIZER BRACKET: DX 0.000758423 0.00151685 DU -0.070766 23.4955 DUDX -5252.72 5181.96 26201.3 PRESSURE: 1243 -4679.49 -150.595 -112.826 -150.595 -4749.99 57.5914 -112.826 57.5914 -4292.58 GPRESSURE: 1243 -4665.66 -147.747 -113.788 -148.397 -4737.47 64.3621 -114.988 59.2463 -4281.24 ENERGY: 1243 2511.9435 3592.7187 5644.2158 11.6575 -89007.3172 1698.3196 0.0000 0.0000 0.0000 -75548.4620 0.0000 -75548.4620 -75548.4620 0.0000 -4574.0211 -4561.4566 329585.6008 -4574.0211 -4561.4566 LINE MINIMIZER BRACKET: DX 0.000385919 0.000372504 DU -1.01367 0.942902 DUDX -5252.72 51.5885 5181.96 PRESSURE: 1244 -4679.1 -150.244 -112.932 -150.244 -4749.34 57.5877 -112.932 57.5877 -4292.6 GPRESSURE: 1244 -4665.36 -147.589 -114 -148.221 -4736.99 64.2455 -115.237 59.1407 -4281.1 ENERGY: 1244 2511.7353 3592.5661 5644.2588 11.6501 -89006.6983 1698.0506 0.0000 0.0000 0.0000 -75548.4375 0.0000 -75548.4375 -75548.4375 0.0000 -4573.6797 -4561.1503 329585.6008 -4573.6797 -4561.1503 LINE MINIMIZER BRACKET: DX 3.85919e-05 0.000372504 DU -0.0245188 0.942902 DUDX -479.4 51.5885 5181.96 PRESSURE: 1245 -4679.44 -150.558 -112.833 -150.558 -4749.93 57.5882 -112.833 57.5882 -4292.58 GPRESSURE: 1245 -4665.62 -147.728 -113.806 -148.378 -4737.43 64.3481 -115.009 59.2329 -4281.22 ENERGY: 1245 2511.9220 3592.7033 5644.2201 11.6567 -89007.2511 1698.2927 0.0000 0.0000 0.0000 -75548.4563 0.0000 -75548.4563 -75548.4563 0.0000 -4573.9815 -4561.4212 329585.6008 -4573.9815 -4561.4212 LINE MINIMIZER BRACKET: DX 3.85919e-06 0.000372504 DU -0.00572676 0.942902 DUDX -1.51863 51.5885 5181.96 LINE MINIMIZER REDUCING GRADIENT FROM 14833.4 TO 14.8334 PRESSURE: 1246 -4656.47 -149.598 -121.355 -149.598 -4716.62 52.6689 -121.355 52.6689 -4282.53 GPRESSURE: 1246 -4648.05 -144.993 -118.871 -145.646 -4712.7 58.7239 -121.269 54.4758 -4280.53 ENERGY: 1246 2511.1525 3592.2108 5643.5402 11.7513 -89016.5363 1702.1065 0.0000 0.0000 0.0000 -75555.7750 0.0000 -75555.7750 -75555.7750 0.0000 -4551.8709 -4547.0932 329585.6008 -4551.8709 -4547.0932 PRESSURE: 1247 -4637.76 -148.64 -129.898 -148.64 -4687.53 47.5375 -129.898 47.5375 -4276.77 GPRESSURE: 1247 -4631.18 -142.316 -123.988 -142.997 -4688.54 53.1071 -127.57 49.729 -4280.63 ENERGY: 1247 2516.1701 3593.7392 5642.9841 12.0123 -89025.9689 1706.3352 0.0000 0.0000 0.0000 -75554.7281 0.0000 -75554.7281 -75554.7281 0.0000 -4534.0177 -4533.4514 329585.6008 -4534.0177 -4533.4514 LINE MINIMIZER BRACKET: DX 0.000769612 0.000769612 DU -7.31874 1.04696 DUDX -14833.4 -3940.58 6951.7 PRESSURE: 1248 -4649.04 -149.239 -124.561 -149.239 -4705.38 50.779 -124.561 50.779 -4279.94 GPRESSURE: 1248 -4641.73 -143.989 -120.799 -144.651 -4703.72 56.6272 -123.638 52.7058 -4280.53 ENERGY: 1248 2512.3420 3592.5429 5643.3192 11.8291 -89020.0658 1703.6291 0.0000 0.0000 0.0000 -75556.4035 0.0000 -75556.4035 -75556.4035 0.0000 -4544.7864 -4541.9927 329585.6008 -4544.7864 -4541.9927 LINE MINIMIZER BRACKET: DX 0.000286054 0.000483558 DU -0.628455 1.67541 DUDX -3940.58 107.264 6951.7 PRESSURE: 1249 -4649.75 -149.293 -124.246 -149.293 -4706.48 50.9756 -124.246 50.9756 -4280.17 GPRESSURE: 1249 -4642.36 -144.108 -120.612 -144.768 -4704.62 56.8427 -123.407 52.8896 -4280.53 ENERGY: 1249 2512.1871 3592.4972 5643.3405 11.8203 -89019.7129 1703.4742 0.0000 0.0000 0.0000 -75556.3936 0.0000 -75556.3936 -75556.3936 0.0000 -4545.4697 -4542.4999 329585.6008 -4545.4697 -4542.4999 LINE MINIMIZER BRACKET: DX 2.86054e-05 0.000483558 DU -0.00982935 1.67541 DUDX -297.541 107.264 6951.7 PRESSURE: 1250 -4649.13 -149.245 -124.524 -149.245 -4705.51 50.7944 -124.524 50.7944 -4279.96 GPRESSURE: 1250 -4641.81 -144.003 -120.778 -144.665 -4703.82 56.6451 -123.611 52.7197 -4280.53 TIMING: 1250 CPU: 12.8207, 0.0097977/step Wall: 12.8207, 0.0097977/step, 0.00748436 hours remaining, 3616.347656 MB of memory 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 2512.3232 3592.5373 5643.3217 11.8280 -89020.0235 1703.6106 0.0000 0.0000 0.0000 -75556.4027 0.0000 -75556.4027 -75556.4027 0.0000 -4544.8671 -4542.0529 329585.6008 -4544.8671 -4542.0529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 3.40259e-06 0.000483558 DU -0.000813649 1.67541 DUDX 59.1469 107.264 6951.7 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, 3616.348 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, 3616.348 MB of memory in use PRESSURE: 1251 -4649.04 -149.239 -124.561 -149.239 -4705.38 50.779 -124.561 50.779 -4279.94 GPRESSURE: 1251 -4641.73 -143.989 -120.799 -144.651 -4703.72 56.6272 -123.638 52.7058 -4280.53 ENERGY: 1251 2512.3420 3592.5429 5643.3192 11.8291 -89020.0658 1703.6291 0.0000 0.0000 0.0000 -75556.4035 0.0000 -75556.4035 -75556.4035 0.0000 -4544.7864 -4541.9927 329585.6008 -4544.7864 -4541.9927 LINE MINIMIZER REDUCING GRADIENT FROM 15347 TO 15.347 PRESSURE: 1252 -4652.28 -147.672 -121.176 -147.672 -4708.6 50.5893 -121.176 50.5893 -4274.18 GPRESSURE: 1252 -4648.24 -142.978 -116.774 -143.679 -4711.98 54.2426 -119.843 50.6392 -4277.55 ENERGY: 1252 2510.6716 3592.2845 5643.1192 11.8922 -89024.2751 1705.2348 0.0000 0.0000 0.0000 -75561.0728 0.0000 -75561.0728 -75561.0728 0.0000 -4545.0208 -4545.9243 329585.6008 -4545.0208 -4545.9243 PRESSURE: 1253 -4656.77 -146.177 -117.762 -146.177 -4713.05 50.2407 -117.762 50.2407 -4269.47 GPRESSURE: 1253 -4655.07 -142.061 -112.696 -142.804 -4720.54 51.7527 -115.998 48.4789 -4274.73 ENERGY: 1253 2510.4111 3592.5036 5642.9402 11.9828 -89028.6123 1706.9469 0.0000 0.0000 0.0000 -75563.8277 0.0000 -75563.8277 -75563.8277 0.0000 -4546.4293 -4550.1163 329585.6008 -4546.4293 -4550.1163 PRESSURE: 1254 -4668.68 -143.205 -111.094 -143.205 -4724.92 49.3053 -111.094 49.3053 -4263.13 GPRESSURE: 1254 -4668.91 -140.342 -104.663 -141.173 -4737.8 46.6974 -108.427 44.1089 -4269.53 ENERGY: 1254 2514.1179 3594.3757 5642.6452 12.2462 -89037.2299 1710.6967 0.0000 0.0000 0.0000 -75563.1481 0.0000 -75563.1481 -75563.1481 0.0000 -4552.2445 -4558.7452 329585.6008 -4552.2445 -4558.7452 LINE MINIMIZER BRACKET: DX 0.00037001 0.00074002 DU -2.75487 0.679618 DUDX -9926.73 -4504.29 6351.56 PRESSURE: 1255 -4661.18 -144.984 -114.959 -144.984 -4717.49 49.895 -114.959 49.895 -4266.45 GPRESSURE: 1255 -4660.73 -141.373 -109.335 -142.153 -4727.68 49.6681 -112.831 46.6789 -4272.62 ENERGY: 1255 2511.2664 3593.0490 5642.8075 12.0788 -89032.2132 1708.4511 0.0000 0.0000 0.0000 -75564.5605 0.0000 -75564.5605 -75564.5605 0.0000 -4548.3746 -4553.6751 329585.6008 -4548.3746 -4553.6751 LINE MINIMIZER BRACKET: DX 0.000307345 0.000432675 DU -0.73282 1.41244 DUDX -4504.29 2.48322 6351.56 LINE MINIMIZER REDUCING GRADIENT FROM 16095.2 TO 16.0952 PRESSURE: 1256 -4652.1 -144.565 -118.013 -144.565 -4714.49 52.8157 -118.013 52.8157 -4264.23 GPRESSURE: 1256 -4652.62 -141.475 -112.443 -142.289 -4725.1 50.1449 -115.762 46.981 -4269.05 ENERGY: 1256 2510.2786 3591.8317 5642.5735 12.0266 -89036.3421 1710.2157 0.0000 0.0000 0.0000 -75569.4160 0.0000 -75569.4160 -75569.4160 0.0000 -4543.6072 -4548.9238 329585.6008 -4543.6072 -4548.9238 PRESSURE: 1257 -4644.04 -144.089 -120.968 -144.089 -4712.6 55.6997 -120.968 55.6997 -4263.16 GPRESSURE: 1257 -4644.56 -141.54 -115.452 -142.386 -4722.65 50.6441 -118.581 47.3058 -4265.71 ENERGY: 1257 2510.4978 3591.0635 5642.3575 11.9982 -89040.5377 1712.0909 0.0000 0.0000 0.0000 -75572.5299 0.0000 -75572.5299 -75572.5299 0.0000 -4539.9354 -4544.3073 329585.6008 -4539.9354 -4544.3073 PRESSURE: 1258 -4631.15 -143.171 -126.853 -143.171 -4711.96 61.3514 -126.853 61.3514 -4264.19 GPRESSURE: 1258 -4628.79 -141.788 -121.4 -142.686 -4717.92 51.6946 -124.151 48.0321 -4259.4 ENERGY: 1258 2514.5625 3590.8738 5641.9796 12.0128 -89049.0339 1716.1797 0.0000 0.0000 0.0000 -75573.4255 0.0000 -75573.4255 -75573.4255 0.0000 -4535.7636 -4535.3714 329585.6008 -4535.7636 -4535.3714 PRESSURE: 1259 -4617.97 -140.892 -138.487 -140.892 -4723.6 71.9026 -138.487 71.9026 -4278.88 GPRESSURE: 1259 -4598.28 -142.132 -132.99 -143.154 -4709.57 53.7328 -134.943 49.4991 -4248.21 ENERGY: 1259 2537.2549 3595.8802 5641.4409 12.3264 -89066.5225 1725.7649 0.0000 0.0000 0.0000 -75553.8552 0.0000 -75553.8552 -75553.8552 0.0000 -4540.1478 -4518.6862 329585.6008 -4540.1478 -4518.6862 LINE MINIMIZER BRACKET: DX 0.000715034 0.00143007 DU -0.895661 19.5703 DUDX -6206.12 3718.38 23709.2 PRESSURE: 1260 -4635.57 -143.541 -124.712 -143.541 -4711.72 59.2554 -124.712 59.2554 -4263.37 GPRESSURE: 1260 -4634.75 -141.708 -119.243 -142.587 -4719.67 51.2916 -122.134 47.7475 -4261.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 2512.4756 3590.7345 5642.1125 11.9962 -89045.8906 1714.5970 0.0000 0.0000 0.0000 -75573.9747 0.0000 -75573.9747 -75573.9747 0.0000 -4536.8889 -4538.7286 329585.6008 -4536.8889 -4538.7286 LINE MINIMIZER BRACKET: DX 0.000447606 0.000267428 DU -1.44485 0.549186 DUDX -6206.12 2.14591 3718.38 LINE MINIMIZER REDUCING GRADIENT FROM 15464.4 TO 15.4644 PRESSURE: 1261 -4647.43 -142.157 -125.517 -142.157 -4716.74 58.1179 -125.517 58.1179 -4267.67 GPRESSURE: 1261 -4642.1 -140.093 -118.642 -141.208 -4716.64 51.1295 -121.967 47.4253 -4264.39 ENERGY: 1261 2512.6762 3589.2993 5641.5285 11.8797 -89054.7927 1717.6127 0.0000 0.0000 0.0000 -75581.7963 0.0000 -75581.7963 -75581.7963 0.0000 -4543.9490 -4541.0424 329585.6008 -4543.9490 -4541.0424 PRESSURE: 1262 -4663.38 -140.549 -126.617 -140.549 -4725.91 56.8059 -126.617 56.8059 -4276.01 GPRESSURE: 1262 -4649.9 -138.373 -118.262 -139.724 -4713.97 50.9647 -122.004 47.1468 -4267.47 ENERGY: 1262 2517.2463 3589.5240 5641.0304 11.9154 -89063.8632 1721.0667 0.0000 0.0000 0.0000 -75583.0805 0.0000 -75583.0805 -75583.0805 0.0000 -4555.0992 -4543.7777 329585.6008 -4555.0992 -4543.7777 PRESSURE: 1263 -4707.46 -137.538 -129.055 -137.538 -4756.37 53.4561 -129.055 53.4561 -4305.17 GPRESSURE: 1263 -4666.81 -135.492 -117.497 -137.317 -4709.37 50.4213 -122.028 46.4793 -4275.37 ENERGY: 1263 2539.5241 3594.9428 5640.2862 12.4413 -89082.5473 1729.3461 0.0000 0.0000 0.0000 -75566.0068 0.0000 -75566.0068 -75566.0068 0.0000 -4589.6668 -4550.5143 329585.6008 -4589.6668 -4550.5143 LINE MINIMIZER BRACKET: DX 0.000719061 0.00143812 DU -1.28414 17.0737 DUDX -6367.58 2745.07 21062.2 PRESSURE: 1264 -4658.17 -140.99 -126.237 -140.99 -4722.75 57.2405 -126.237 57.2405 -4273.07 GPRESSURE: 1264 -4647.54 -138.836 -118.337 -140.115 -4714.79 51.0298 -121.956 47.2465 -4266.5 ENERGY: 1264 2515.4003 3589.2808 5641.1723 11.8885 -89061.1305 1719.9734 0.0000 0.0000 0.0000 -75583.4152 0.0000 -75583.4152 -75583.4152 0.0000 -4551.3288 -4542.9420 329585.6008 -4551.3288 -4542.9420 LINE MINIMIZER BRACKET: DX 0.000501238 0.000217822 DU -1.61891 0.334772 DUDX -6367.58 -17.4697 2745.07 PRESSURE: 1265 -4658.69 -140.949 -126.262 -140.949 -4723.04 57.2089 -126.262 57.2089 -4273.35 GPRESSURE: 1265 -4647.79 -138.791 -118.317 -140.079 -4714.7 51.0333 -121.95 47.2474 -4266.6 ENERGY: 1265 2515.5668 3589.2983 5641.1577 11.8906 -89061.4087 1720.0808 0.0000 0.0000 0.0000 -75583.4144 0.0000 -75583.4144 -75583.4144 0.0000 -4551.6956 -4543.0303 329585.6008 -4551.6956 -4543.0303 LINE MINIMIZER BRACKET: DX 0.000501238 2.17822e-05 DU -1.61891 0.000817755 DUDX -6367.58 -17.4697 258.513 PRESSURE: 1266 -4658.25 -140.982 -126.239 -140.982 -4722.79 57.2365 -126.239 57.2365 -4273.1 GPRESSURE: 1266 -4647.57 -138.828 -118.332 -140.108 -4714.78 51.0308 -121.952 47.2482 -4266.5 ENERGY: 1266 2515.4264 3589.2835 5641.1700 11.8889 -89061.1699 1719.9904 0.0000 0.0000 0.0000 -75583.4108 0.0000 -75583.4108 -75583.4108 0.0000 -4551.3812 -4542.9505 329585.6008 -4551.3812 -4542.9505 LINE MINIMIZER BRACKET: DX 0.000501238 3.4586e-06 DU -1.61891 0.00446717 DUDX -6367.58 -17.4697 26.3485 PRESSURE: 1267 -4658.18 -140.988 -126.235 -140.988 -4722.75 57.2393 -126.235 57.2393 -4273.07 GPRESSURE: 1267 -4647.54 -138.835 -118.335 -140.114 -4714.79 51.0291 -121.954 47.2458 -4266.5 ENERGY: 1267 2515.4029 3589.2811 5641.1721 11.8886 -89061.1360 1719.9751 0.0000 0.0000 0.0000 -75583.4164 0.0000 -75583.4164 -75583.4164 0.0000 -4551.3359 -4542.9449 329585.6008 -4551.3359 -4542.9449 LINE MINIMIZER BRACKET: DX 3.4586e-07 3.11274e-06 DU -0.00113857 0.00560574 DUDX -17.4697 -13.0938 26.3485 LINE MINIMIZER REDUCING GRADIENT FROM 14523 TO 14.523 PRESSURE: 1268 -4655.24 -139.55 -125.172 -139.55 -4721.39 52.6707 -125.172 52.6707 -4266.08 GPRESSURE: 1268 -4645 -139.539 -119.054 -140.911 -4710.51 48.5331 -122.117 44.8131 -4259.25 ENERGY: 1268 2515.4143 3587.1245 5640.5375 11.7886 -89067.7633 1722.1608 0.0000 0.0000 0.0000 -75590.7376 0.0000 -75590.7376 -75590.7376 0.0000 -4547.5723 -4538.2515 329585.6008 -4547.5723 -4538.2515 PRESSURE: 1269 -4656.03 -138.051 -124.107 -138.051 -4723.94 47.9148 -124.107 47.9148 -4263.19 GPRESSURE: 1269 -4642.77 -140.259 -119.723 -141.715 -4706.62 45.9942 -122.226 42.3559 -4252.77 ENERGY: 1269 2519.7866 3586.6380 5639.9671 11.7664 -89074.6067 1724.7621 0.0000 0.0000 0.0000 -75591.6866 0.0000 -75591.6866 -75591.6866 0.0000 -4547.7209 -4534.0558 329585.6008 -4547.7209 -4534.0558 PRESSURE: 1270 -4668.99 -134.972 -122.119 -134.972 -4740.32 37.9511 -122.119 37.9511 -4268.95 GPRESSURE: 1270 -4639.52 -141.808 -121.057 -143.442 -4699.6 40.9111 -122.408 37.4567 -4241.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 2541.6425 3590.6855 5639.0183 11.9548 -89088.6916 1731.2603 0.0000 0.0000 0.0000 -75574.1302 0.0000 -75574.1302 -75574.1302 0.0000 -4559.4204 -4526.8242 329585.6008 -4559.4204 -4526.8242 LINE MINIMIZER BRACKET: DX 0.000729591 0.00145918 DU -0.949026 17.5564 DUDX -5695.17 3155.76 20968.8 PRESSURE: 1271 -4655.27 -138.594 -124.484 -138.594 -4722.63 49.6356 -124.484 49.6356 -4263.73 GPRESSURE: 1271 -4643.47 -140.011 -119.494 -141.435 -4707.99 46.9153 -122.192 43.2473 -4254.96 ENERGY: 1271 2517.7396 3586.6191 5640.1617 11.7654 -89072.1478 1723.7929 0.0000 0.0000 0.0000 -75592.0691 0.0000 -75592.0691 -75592.0691 0.0000 -4547.2084 -4535.4738 329585.6008 -4547.2084 -4535.4738 LINE MINIMIZER BRACKET: DX 0.000471272 0.00025832 DU -1.33155 0.382521 DUDX -5695.17 18.5027 3155.76 PRESSURE: 1272 -4655.21 -138.674 -124.522 -138.674 -4722.42 49.9451 -124.522 49.9451 -4263.88 GPRESSURE: 1272 -4643.63 -139.946 -119.419 -141.365 -4708.23 47.0788 -122.155 43.4059 -4255.37 ENERGY: 1272 2517.4252 3586.6383 5640.1981 11.7662 -89071.7059 1723.6218 0.0000 0.0000 0.0000 -75592.0564 0.0000 -75592.0564 -75592.0564 0.0000 -4547.1720 -4535.7433 329585.6008 -4547.1720 -4535.7433 LINE MINIMIZER BRACKET: DX 4.71272e-05 0.00025832 DU -0.0127293 0.382521 DUDX -553.194 18.5027 3155.76 PRESSURE: 1273 -4655.27 -138.604 -124.488 -138.604 -4722.61 49.6619 -124.488 49.6619 -4263.75 GPRESSURE: 1273 -4643.49 -140.006 -119.486 -141.43 -4708.02 46.9271 -122.189 43.2582 -4255.01 ENERGY: 1273 2517.7074 3586.6207 5640.1653 11.7654 -89072.1073 1723.7757 0.0000 0.0000 0.0000 -75592.0728 0.0000 -75592.0728 -75592.0728 0.0000 -4547.2083 -4535.5051 329585.6008 -4547.2083 -4535.5051 LINE MINIMIZER BRACKET: DX 4.24144e-05 4.71272e-06 DU -0.0163942 0.00366488 DUDX -553.194 -38.689 18.5027 PRESSURE: 1274 -4655.27 -138.606 -124.489 -138.606 -4722.61 49.6601 -124.489 49.6601 -4263.75 GPRESSURE: 1274 -4643.49 -140.01 -119.489 -141.433 -4708.02 46.9266 -122.191 43.2581 -4255 ENERGY: 1274 2517.7106 3586.6206 5640.1650 11.7654 -89072.1117 1723.7774 0.0000 0.0000 0.0000 -75592.0728 0.0000 -75592.0728 -75592.0728 0.0000 -4547.2087 -4535.5024 329585.6008 -4547.2087 -4535.5024 LINE MINIMIZER BRACKET: DX 4.24144e-05 4.71272e-07 DU -0.0163942 1.44783e-05 DUDX -553.194 -38.689 -33.0017 PRESSURE: 1275 -4655.27 -138.604 -124.488 -138.604 -4722.61 49.6619 -124.488 49.6619 -4263.75 GPRESSURE: 1275 -4643.49 -140.006 -119.486 -141.43 -4708.02 46.9271 -122.189 43.2582 -4255.01 ENERGY: 1275 2517.7074 3586.6207 5640.1653 11.7654 -89072.1073 1723.7757 0.0000 0.0000 0.0000 -75592.0727 0.0000 -75592.0727 -75592.0727 0.0000 -4547.2083 -4535.5051 329585.6008 -4547.2083 -4535.5051 LINE MINIMIZER REDUCING GRADIENT FROM 16572.7 TO 16.5727 PRESSURE: 1276 -4659.41 -134.939 -122.18 -134.939 -4723.66 45.2464 -122.18 45.2464 -4271.15 GPRESSURE: 1276 -4649.16 -138.779 -120.506 -139.405 -4709.76 42.8519 -122.131 39.4822 -4257.1 ENERGY: 1276 2516.5321 3585.8468 5639.4061 11.6668 -89080.1498 1726.9666 0.0000 0.0000 0.0000 -75599.7313 0.0000 -75599.7313 -75599.7313 0.0000 -4551.4052 -4538.6723 329585.6008 -4551.4052 -4538.6723 PRESSURE: 1277 -4667.57 -131.248 -119.843 -131.248 -4728.86 40.7383 -119.843 40.7383 -4282.96 GPRESSURE: 1277 -4655.09 -137.597 -121.436 -137.425 -4711.71 38.8334 -121.98 35.7689 -4259.79 ENERGY: 1277 2520.1746 3586.9134 5638.7234 11.6677 -89088.2534 1730.6112 0.0000 0.0000 0.0000 -75600.1632 0.0000 -75600.1632 -75600.1632 0.0000 -4559.7984 -4542.1968 329585.6008 -4559.7984 -4542.1968 PRESSURE: 1278 -4695.86 -123.712 -114.937 -123.712 -4751.73 31.5359 -114.937 31.5359 -4320.49 GPRESSURE: 1278 -4667.63 -135.254 -122.884 -133.557 -4716.28 31.0665 -121.239 28.641 -4267.62 ENERGY: 1278 2541.9452 3594.5818 5637.5856 11.9644 -89104.8551 1739.3329 0.0000 0.0000 0.0000 -75579.4453 0.0000 -75579.4453 -75579.4453 0.0000 -4589.3623 -4550.5106 329585.6008 -4589.3623 -4550.5106 LINE MINIMIZER BRACKET: DX 0.000672942 0.00134588 DU -0.431877 20.718 DUDX -5972.36 4659.99 26077.2 PRESSURE: 1279 -4663.58 -132.805 -120.907 -132.805 -4726.07 42.7093 -120.907 42.7093 -4277.26 GPRESSURE: 1279 -4652.54 -138.043 -121.074 -138.221 -4710.84 40.5675 -122.094 37.3689 -4258.56 ENERGY: 1279 2517.9802 3586.2177 5639.0140 11.6551 -89084.7198 1728.9526 0.0000 0.0000 0.0000 -75600.9002 0.0000 -75600.9002 -75600.9002 0.0000 -4555.6351 -4540.6475 329585.6008 -4555.6351 -4540.6475 LINE MINIMIZER BRACKET: DX 0.0003772 0.000295741 DU -1.16887 0.736989 DUDX -5972.36 -17.421 4659.99 PRESSURE: 1280 -4663.94 -132.647 -120.816 -132.647 -4726.31 42.5203 -120.816 42.5203 -4277.75 GPRESSURE: 1280 -4652.79 -137.995 -121.126 -138.139 -4710.92 40.4018 -122.098 37.2158 -4258.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 2518.1577 3586.2713 5638.9843 11.6555 -89085.0613 1729.1144 0.0000 0.0000 0.0000 -75600.8781 0.0000 -75600.8781 -75600.8781 0.0000 -4556.0017 -4540.7865 329585.6008 -4556.0017 -4540.7865 LINE MINIMIZER BRACKET: DX 0.0003772 2.95741e-05 DU -1.16887 0.022083 DUDX -5972.36 -17.421 449.806 PRESSURE: 1281 -4663.61 -132.788 -120.895 -132.788 -4726.11 42.6917 -120.895 42.6917 -4277.31 GPRESSURE: 1281 -4652.56 -138.037 -121.077 -138.212 -4710.86 40.5522 -122.092 37.3551 -4258.58 ENERGY: 1281 2517.9975 3586.2229 5639.0111 11.6551 -89084.7577 1728.9687 0.0000 0.0000 0.0000 -75600.9024 0.0000 -75600.9024 -75600.9024 0.0000 -4555.6758 -4540.6658 329585.6008 -4555.6758 -4540.6658 LINE MINIMIZER BRACKET: DX 2.95741e-06 2.66167e-05 DU -0.00217698 0.02426 DUDX -17.421 29.2964 449.806 PRESSURE: 1282 -4663.61 -132.791 -120.896 -132.791 -4726.1 42.6918 -120.896 42.6918 -4277.3 GPRESSURE: 1282 -4652.56 -138.039 -121.076 -138.214 -4710.85 40.5522 -122.091 37.3548 -4258.57 ENERGY: 1282 2517.9957 3586.2224 5639.0114 11.6551 -89084.7519 1728.9671 0.0000 0.0000 0.0000 -75600.9001 0.0000 -75600.9001 -75600.9001 0.0000 -4555.6693 -4540.6615 329585.6008 -4555.6693 -4540.6615 LINE MINIMIZER BRACKET: DX 2.95741e-07 2.66167e-05 DU -0.00225281 0.02426 DUDX 24.6198 29.2964 449.806 PRESSURE: 1283 -4663.61 -132.788 -120.895 -132.788 -4726.11 42.6917 -120.895 42.6917 -4277.31 GPRESSURE: 1283 -4652.56 -138.037 -121.077 -138.212 -4710.86 40.5522 -122.092 37.3551 -4258.58 ENERGY: 1283 2517.9975 3586.2229 5639.0111 11.6551 -89084.7577 1728.9687 0.0000 0.0000 0.0000 -75600.9024 0.0000 -75600.9024 -75600.9024 0.0000 -4555.6758 -4540.6658 329585.6008 -4555.6758 -4540.6658 LINE MINIMIZER REDUCING GRADIENT FROM 15023.1 TO 15.0231 PRESSURE: 1284 -4662.51 -130.917 -116.928 -130.917 -4727.01 41.8085 -116.928 41.8085 -4283.4 GPRESSURE: 1284 -4649.42 -134.932 -118.275 -134.75 -4711.68 39.8632 -120.709 37.8998 -4264.21 ENERGY: 1284 2516.3737 3587.0543 5638.3270 11.6715 -89094.2953 1732.7711 0.0000 0.0000 0.0000 -75608.0978 0.0000 -75608.0978 -75608.0978 0.0000 -4557.6394 -4541.7678 329585.6008 -4557.6394 -4541.7678 PRESSURE: 1285 -4665.35 -128.819 -113.067 -128.819 -4731.58 40.7917 -113.067 40.7917 -4293.45 GPRESSURE: 1285 -4646.76 -131.714 -115.521 -131.188 -4712.56 39.1611 -119.373 38.4555 -4270.42 ENERGY: 1285 2519.0590 3589.5636 5637.7190 11.8131 -89103.9592 1737.0136 0.0000 0.0000 0.0000 -75608.7908 0.0000 -75608.7908 -75608.7908 0.0000 -4563.4605 -4543.2463 329585.6008 -4563.4605 -4543.2463 PRESSURE: 1286 -4682.15 -124.4 -105.526 -124.4 -4752.74 38.1572 -105.526 38.1572 -4325.52 GPRESSURE: 1286 -4642.19 -125.386 -109.99 -124.186 -4715.47 37.584 -116.664 39.4116 -4284.64 ENERGY: 1286 2537.4151 3599.6176 5636.7279 12.4705 -89123.8187 1746.8849 0.0000 0.0000 0.0000 -75590.7027 0.0000 -75590.7027 -75590.7027 0.0000 -4586.8031 -4547.4319 329585.6008 -4586.8031 -4547.4319 LINE MINIMIZER BRACKET: DX 0.000697591 0.00139518 DU -0.693054 18.0881 DUDX -5732.73 3594.22 22401.2 PRESSURE: 1287 -4663.81 -129.656 -114.591 -129.656 -4729.28 41.2215 -114.591 41.2215 -4288.95 GPRESSURE: 1287 -4647.79 -132.978 -116.617 -132.582 -4712.14 39.4495 -119.922 38.2529 -4267.83 ENERGY: 1287 2517.4930 3588.3807 5637.9481 11.7427 -89100.1262 1735.2983 0.0000 0.0000 0.0000 -75609.2633 0.0000 -75609.2633 -75609.2633 0.0000 -4560.6833 -4542.5875 329585.6008 -4560.6833 -4542.5875 LINE MINIMIZER BRACKET: DX 0.000424329 0.000273262 DU -1.16547 0.472417 DUDX -5732.73 -64.3426 3594.22 PRESSURE: 1288 -4663.95 -129.576 -114.432 -129.576 -4729.49 41.1814 -114.432 41.1814 -4289.42 GPRESSURE: 1288 -4647.69 -132.855 -116.501 -132.446 -4712.19 39.4226 -119.861 38.2754 -4268.13 ENERGY: 1288 2517.6198 3588.4874 5637.9247 11.7489 -89100.5237 1735.4667 0.0000 0.0000 0.0000 -75609.2762 0.0000 -75609.2762 -75609.2762 0.0000 -4560.9522 -4542.6692 329585.6008 -4560.9522 -4542.6692 LINE MINIMIZER BRACKET: DX 2.73262e-05 0.000245936 DU -0.0129077 0.485325 DUDX -64.3426 301.303 3594.22 PRESSURE: 1289 -4663.92 -129.595 -114.454 -129.595 -4729.45 41.1973 -114.454 41.1973 -4289.32 GPRESSURE: 1289 -4647.71 -132.882 -116.514 -132.476 -4712.18 39.4351 -119.863 38.2795 -4268.07 ENERGY: 1289 2517.5946 3588.4665 5637.9293 11.7477 -89100.4468 1735.4339 0.0000 0.0000 0.0000 -75609.2750 0.0000 -75609.2750 -75609.2750 0.0000 -4560.9000 -4542.6539 329585.6008 -4560.9000 -4542.6539 LINE MINIMIZER BRACKET: DX 5.32112e-06 0.000245936 DU -0.00120304 0.485325 DUDX 230.037 301.303 3594.22 PRESSURE: 1290 -4663.95 -129.576 -114.432 -129.576 -4729.49 41.1814 -114.432 41.1814 -4289.42 GPRESSURE: 1290 -4647.69 -132.855 -116.501 -132.446 -4712.19 39.4226 -119.861 38.2754 -4268.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 2517.6198 3588.4874 5637.9247 11.7489 -89100.5237 1735.4667 0.0000 0.0000 0.0000 -75609.2762 0.0000 -75609.2762 -75609.2762 0.0000 -4560.9522 -4542.6692 329585.6008 -4560.9522 -4542.6692 LINE MINIMIZER REDUCING GRADIENT FROM 12825.8 TO 12.8258 PRESSURE: 1291 -4656.15 -133.37 -114.257 -133.37 -4719.46 38.8796 -114.257 38.8796 -4285.81 GPRESSURE: 1291 -4641.57 -134.18 -115.373 -133.958 -4703.32 38.3265 -119.084 37.2136 -4270.59 ENERGY: 1291 2516.3060 3590.2379 5637.3805 11.7510 -89110.0638 1738.5322 0.0000 0.0000 0.0000 -75615.8562 0.0000 -75615.8562 -75615.8562 0.0000 -4553.8071 -4538.4905 329585.6008 -4553.8071 -4538.4905 PRESSURE: 1292 -4651.75 -137.171 -114.115 -137.171 -4712.7 36.6236 -114.115 36.6236 -4285.47 GPRESSURE: 1292 -4635.88 -135.552 -114.222 -135.528 -4694.71 37.3665 -118.295 36.297 -4273.42 ENERGY: 1292 2518.8954 3593.4898 5636.8847 11.7970 -89119.6546 1741.9411 0.0000 0.0000 0.0000 -75616.6465 0.0000 -75616.6465 -75616.6465 0.0000 -4549.9722 -4534.6686 329585.6008 -4549.9722 -4534.6686 PRESSURE: 1293 -4653.6 -144.779 -114.105 -144.779 -4708.94 32.1157 -114.105 32.1157 -4294.46 GPRESSURE: 1293 -4626.24 -138.469 -112.076 -138.844 -4678.23 35.7194 -116.806 34.753 -4280.09 ENERGY: 1293 2535.7952 3604.5006 5636.0416 12.0245 -89139.1082 1749.8400 0.0000 0.0000 0.0000 -75600.9064 0.0000 -75600.9064 -75600.9064 0.0000 -4552.3326 -4528.1831 329585.6008 -4552.3326 -4528.1831 LINE MINIMIZER BRACKET: DX 0.000734455 0.00146891 DU -0.790245 15.7401 DUDX -5025.45 2795.25 18524.9 PRESSURE: 1294 -4652.99 -135.824 -114.147 -135.824 -4714.79 37.4917 -114.147 37.4917 -4285.24 GPRESSURE: 1294 -4637.93 -135.079 -114.622 -134.986 -4697.82 37.7579 -118.567 36.6714 -4272.38 ENERGY: 1294 2517.5103 3592.1426 5637.0581 11.7753 -89116.2141 1740.6700 0.0000 0.0000 0.0000 -75617.0578 0.0000 -75617.0578 -75617.0578 0.0000 -4551.0083 -4536.0409 329585.6008 -4551.0083 -4536.0409 LINE MINIMIZER BRACKET: DX 0.000469294 0.00026516 DU -1.20164 0.411393 DUDX -5025.45 -30.6516 2795.25 PRESSURE: 1295 -4652.86 -135.965 -114.139 -135.965 -4714.58 37.4011 -114.139 37.4011 -4285.23 GPRESSURE: 1295 -4637.73 -135.133 -114.577 -135.047 -4697.52 37.7143 -118.536 36.6289 -4272.46 ENERGY: 1295 2517.6259 3592.2685 5637.0405 11.7772 -89116.5582 1740.7951 0.0000 0.0000 0.0000 -75617.0511 0.0000 -75617.0511 -75617.0511 0.0000 -4550.8857 -4535.9020 329585.6008 -4550.8857 -4535.9020 LINE MINIMIZER BRACKET: DX 0.000469294 2.6516e-05 DU -1.20164 0.00675751 DUDX -5025.45 -30.6516 251.731 PRESSURE: 1296 -4652.97 -135.84 -114.141 -135.84 -4714.77 37.4852 -114.141 37.4852 -4285.24 GPRESSURE: 1296 -4637.9 -135.087 -114.612 -134.995 -4697.79 37.7561 -118.559 36.6695 -4272.38 ENERGY: 1296 2517.5216 3592.1551 5637.0563 11.7755 -89116.2471 1740.6825 0.0000 0.0000 0.0000 -75617.0561 0.0000 -75617.0561 -75617.0561 0.0000 -4550.9942 -4536.0252 329585.6008 -4550.9942 -4536.0252 LINE MINIMIZER BRACKET: DX 0.000469294 2.6516e-06 DU -1.20164 0.00174382 DUDX -5025.45 -30.6516 -2.41362 PRESSURE: 1297 -4652.99 -135.824 -114.147 -135.824 -4714.79 37.4917 -114.147 37.4917 -4285.24 GPRESSURE: 1297 -4637.93 -135.079 -114.622 -134.986 -4697.82 37.7579 -118.567 36.6714 -4272.38 ENERGY: 1297 2517.5103 3592.1426 5637.0581 11.7753 -89116.2141 1740.6700 0.0000 0.0000 0.0000 -75617.0578 0.0000 -75617.0578 -75617.0578 0.0000 -4551.0083 -4536.0409 329585.6008 -4551.0083 -4536.0409 LINE MINIMIZER REDUCING GRADIENT FROM 14360.7 TO 14.3607 PRESSURE: 1298 -4647.85 -131.563 -113.3 -131.563 -4719.03 39.3297 -113.3 39.3297 -4277.16 GPRESSURE: 1298 -4640.95 -131.256 -113.878 -130.107 -4709.02 42.0866 -115.387 40.2195 -4271.98 ENERGY: 1298 2515.9542 3594.0461 5636.5125 11.7131 -89125.9390 1744.0454 0.0000 0.0000 0.0000 -75623.6677 0.0000 -75623.6677 -75623.6677 0.0000 -4548.0144 -4540.6470 329585.6008 -4548.0144 -4540.6470 PRESSURE: 1299 -4646.7 -127.26 -112.566 -127.26 -4726.84 41.0161 -112.566 41.0161 -4272.83 GPRESSURE: 1299 -4644.75 -127.399 -113.187 -125.217 -4720.59 46.404 -112.265 43.7534 -4272.19 ENERGY: 1299 2518.8428 3597.4859 5636.0356 11.7271 -89135.8794 1747.8031 0.0000 0.0000 0.0000 -75623.9850 0.0000 -75623.9850 -75623.9850 0.0000 -4548.7901 -4545.8462 329585.6008 -4548.7901 -4545.8462 PRESSURE: 1300 -4655.27 -118.902 -111.025 -118.902 -4753.02 44.0362 -111.025 44.0362 -4275.6 GPRESSURE: 1300 -4653.57 -119.962 -111.582 -115.779 -4744.76 55.1306 -105.783 50.867 -4274.63 TIMING: 1300 CPU: 13.3108, 0.009802/step Wall: 13.3108, 0.009802/step, 0.0073515 hours remaining, 3616.347656 MB of memory 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 2537.9815 3608.9688 5635.2911 11.9827 -89156.1441 1756.5222 0.0000 0.0000 0.0000 -75605.3977 0.0000 -75605.3977 -75605.3977 0.0000 -4561.2957 -4557.6544 329585.6008 -4561.2957 -4557.6544 LINE MINIMIZER BRACKET: DX 0.000689087 0.00137817 DU -0.317295 18.5872 DUDX -5092.83 4199.45 22890.4 PRESSURE: 1301 -4646.75 -129.201 -112.883 -129.201 -4722.89 40.2573 -112.883 40.2573 -4274.3 GPRESSURE: 1301 -4642.96 -129.139 -113.497 -127.421 -4715.34 44.4419 -113.667 42.1502 -4272.01 ENERGY: 1301 2516.9908 3595.7459 5636.2419 11.7114 -89131.3778 1746.0617 0.0000 0.0000 0.0000 -75624.6261 0.0000 -75624.6261 -75624.6261 0.0000 -4547.9797 -4543.4342 329585.6008 -4547.9797 -4543.4342 LINE MINIMIZER BRACKET: DX 0.000378589 0.000310498 DU -0.958433 0.641138 DUDX -5092.83 8.91849 4199.45 LINE MINIMIZER REDUCING GRADIENT FROM 15612.1 TO 15.6121 PRESSURE: 1302 -4627.98 -127.066 -121.349 -127.066 -4701.66 38.1876 -121.349 38.1876 -4273.52 GPRESSURE: 1302 -4633.98 -128.507 -122.048 -126.382 -4703.41 42.7419 -121.945 40.3461 -4273.85 ENERGY: 1302 2515.3356 3596.1322 5635.6499 11.5981 -89140.1439 1749.8616 0.0000 0.0000 0.0000 -75631.5666 0.0000 -75631.5666 -75631.5666 0.0000 -4534.3853 -4537.0826 329585.6008 -4534.3853 -4537.0826 PRESSURE: 1303 -4613.21 -125.053 -129.729 -125.053 -4684.45 36.0199 -129.729 36.0199 -4276.82 GPRESSURE: 1303 -4625.49 -128.03 -130.495 -125.513 -4691.99 41.0917 -130.102 38.5904 -4276.44 ENERGY: 1303 2518.0497 3598.1074 5635.1199 11.5730 -89149.1345 1754.0828 0.0000 0.0000 0.0000 -75632.2017 0.0000 -75632.2017 -75632.2017 0.0000 -4524.8262 -4531.3045 329585.6008 -4524.8262 -4531.3045 PRESSURE: 1304 -4595.03 -120.877 -146.361 -120.877 -4661.4 31.3129 -146.361 31.3129 -4295.1 GPRESSURE: 1304 -4609.3 -126.981 -147.188 -123.816 -4669.98 37.8689 -146.204 35.1628 -4283.15 ENERGY: 1304 2536.5993 3606.8341 5634.2512 11.7929 -89167.2947 1763.8583 0.0000 0.0000 0.0000 -75613.9589 0.0000 -75613.9589 -75613.9589 0.0000 -4517.1737 -4520.8100 329585.6008 -4517.1737 -4520.8100 LINE MINIMIZER BRACKET: DX 0.000653239 0.00130648 DU -0.635148 18.2428 DUDX -5807.8 4027.03 23838.5 PRESSURE: 1305 -4618.65 -125.871 -126.339 -125.871 -4690.89 36.8315 -126.339 36.8315 -4275.03 GPRESSURE: 1305 -4628.83 -128.228 -127.082 -125.86 -4696.53 41.6751 -126.807 39.2183 -4275.34 ENERGY: 1305 2516.4310 3597.1206 5635.3258 11.5724 -89145.4877 1752.3310 0.0000 0.0000 0.0000 -75632.7068 0.0000 -75632.7068 -75632.7068 0.0000 -4528.1932 -4533.5669 329585.6008 -4528.1932 -4533.5669 LINE MINIMIZER BRACKET: DX 0.000390143 0.000263096 DU -1.14024 0.505092 DUDX -5807.8 61.6825 4027.03 PRESSURE: 1306 -4619.55 -125.99 -125.843 -125.99 -4691.94 36.9513 -125.843 36.9513 -4274.86 GPRESSURE: 1306 -4629.37 -128.257 -126.583 -125.913 -4697.24 41.7621 -126.324 39.3136 -4275.22 ENERGY: 1306 2516.2514 3596.9963 5635.3572 11.5736 -89144.9800 1752.0772 0.0000 0.0000 0.0000 -75632.7244 0.0000 -75632.7244 -75632.7244 0.0000 -4528.7832 -4533.9437 329585.6008 -4528.7832 -4533.9437 LINE MINIMIZER BRACKET: DX 0.000351129 3.90143e-05 DU -1.15784 0.0176032 DUDX -5807.8 -525.788 61.6825 PRESSURE: 1307 -4619.32 -125.95 -125.977 -125.95 -4691.65 36.9111 -125.977 36.9111 -4274.9 GPRESSURE: 1307 -4629.23 -128.241 -126.717 -125.891 -4697.04 41.7307 -126.454 39.2808 -4275.25 ENERGY: 1307 2516.2982 3597.0292 5635.3487 11.5732 -89145.1148 1752.1453 0.0000 0.0000 0.0000 -75632.7202 0.0000 -75632.7202 -75632.7202 0.0000 -4528.6211 -4533.8399 329585.6008 -4528.6211 -4533.8399 LINE MINIMIZER BRACKET: DX 0.000351129 1.04982e-05 DU -1.15784 0.00422963 DUDX -5807.8 -525.788 -367.761 PRESSURE: 1308 -4619.55 -125.99 -125.843 -125.99 -4691.94 36.9513 -125.843 36.9513 -4274.86 GPRESSURE: 1308 -4629.37 -128.257 -126.583 -125.913 -4697.24 41.7621 -126.324 39.3136 -4275.22 ENERGY: 1308 2516.2514 3596.9963 5635.3572 11.5736 -89144.9800 1752.0772 0.0000 0.0000 0.0000 -75632.7244 0.0000 -75632.7244 -75632.7244 0.0000 -4528.7833 -4533.9437 329585.6008 -4528.7833 -4533.9437 LINE MINIMIZER REDUCING GRADIENT FROM 13805.5 TO 13.8055 PRESSURE: 1309 -4619.42 -131.342 -127.04 -131.342 -4683 37.4111 -127.04 37.4111 -4272.55 GPRESSURE: 1309 -4630.75 -132.709 -125.466 -130.811 -4691.07 40.9094 -126.291 38.9573 -4269.16 ENERGY: 1309 2514.8919 3596.8327 5634.6666 11.4808 -89152.0328 1754.5670 0.0000 0.0000 0.0000 -75639.5937 0.0000 -75639.5937 -75639.5937 0.0000 -4524.9914 -4530.3262 329585.6008 -4524.9914 -4530.3262 PRESSURE: 1310 -4622.65 -136.711 -128.391 -136.711 -4677.27 37.7424 -128.391 37.7424 -4273.37 GPRESSURE: 1310 -4632.44 -137.192 -124.506 -135.742 -4685.04 39.9855 -126.4 38.5446 -4263.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 2517.4299 3598.0519 5634.0309 11.4435 -89159.0578 1757.4286 0.0000 0.0000 0.0000 -75640.6732 0.0000 -75640.6732 -75640.6732 0.0000 -4524.4320 -4526.9335 329585.6008 -4524.4320 -4526.9335 PRESSURE: 1311 -4640.04 -147.593 -131.132 -147.593 -4675.88 38.5408 -131.132 38.5408 -4285 GPRESSURE: 1311 -4637.56 -146.327 -122.631 -145.819 -4673.83 38.4312 -126.616 38.0483 -4252.91 ENERGY: 1311 2534.2131 3604.6320 5632.9261 11.5369 -89173.6022 1764.3214 0.0000 0.0000 0.0000 -75625.9726 0.0000 -75625.9726 -75625.9726 0.0000 -4533.6396 -4521.4315 329585.6008 -4533.6396 -4521.4315 LINE MINIMIZER BRACKET: DX 0.000697177 0.00139435 DU -1.07945 14.7006 DUDX -5705.27 2414.05 18737.5 PRESSURE: 1312 -4621.29 -135.077 -127.976 -135.077 -4678.64 37.6341 -127.976 37.6341 -4272.78 GPRESSURE: 1312 -4631.87 -135.825 -124.798 -134.238 -4686.83 40.2547 -126.365 38.6514 -4265.07 ENERGY: 1312 2516.2438 3597.5341 5634.2187 11.4489 -89156.9002 1756.5168 0.0000 0.0000 0.0000 -75640.9378 0.0000 -75640.9378 -75640.9378 0.0000 -4524.2365 -4527.9190 329585.6008 -4524.2365 -4527.9190 LINE MINIMIZER BRACKET: DX 0.000484801 0.000212375 DU -1.34409 0.264636 DUDX -5705.27 -61.9058 2414.05 PRESSURE: 1313 -4621.42 -135.243 -128.016 -135.243 -4678.5 37.6419 -128.016 37.6419 -4272.82 GPRESSURE: 1313 -4631.92 -135.965 -124.766 -134.391 -4686.66 40.2243 -126.367 38.6378 -4264.89 ENERGY: 1313 2516.3462 3597.5801 5634.1997 11.4482 -89157.1179 1756.6063 0.0000 0.0000 0.0000 -75640.9374 0.0000 -75640.9374 -75640.9374 0.0000 -4524.2448 -4527.8220 329585.6008 -4524.2448 -4527.8220 LINE MINIMIZER BRACKET: DX 0.000484801 2.12375e-05 DU -1.34409 0.00038018 DUDX -5705.27 -61.9058 185.603 PRESSURE: 1314 -4621.33 -135.138 -127.99 -135.138 -4678.59 37.6398 -127.99 37.6398 -4272.79 GPRESSURE: 1314 -4631.88 -135.875 -124.784 -134.293 -4686.76 40.2456 -126.364 38.649 -4265 ENERGY: 1314 2516.2831 3597.5518 5634.2114 11.4486 -89156.9823 1756.5515 0.0000 0.0000 0.0000 -75640.9360 0.0000 -75640.9360 -75640.9360 0.0000 -4524.2366 -4527.8787 329585.6008 -4524.2366 -4527.8787 LINE MINIMIZER BRACKET: DX 0.000484801 8.2369e-06 DU -1.34409 0.0018322 DUDX -5705.27 -61.9058 34.0736 PRESSURE: 1315 -4621.3 -135.085 -127.977 -135.085 -4678.63 37.6329 -127.977 37.6329 -4272.78 GPRESSURE: 1315 -4631.87 -135.831 -124.795 -134.245 -4686.82 40.2519 -126.363 38.6493 -4265.05 ENERGY: 1315 2516.2481 3597.5360 5634.2179 11.4489 -89156.9083 1756.5205 0.0000 0.0000 0.0000 -75640.9368 0.0000 -75640.9368 -75640.9368 0.0000 -4524.2355 -4527.9135 329585.6008 -4524.2355 -4527.9135 LINE MINIMIZER BRACKET: DX 0.000484801 8.96647e-07 DU -1.34409 0.00104111 DUDX -5705.27 -61.9058 -51.4528 PRESSURE: 1316 -4621.29 -135.077 -127.976 -135.077 -4678.64 37.6341 -127.976 37.6341 -4272.78 GPRESSURE: 1316 -4631.87 -135.825 -124.798 -134.238 -4686.83 40.2547 -126.365 38.6514 -4265.07 ENERGY: 1316 2516.2438 3597.5341 5634.2187 11.4489 -89156.9002 1756.5168 0.0000 0.0000 0.0000 -75640.9378 0.0000 -75640.9378 -75640.9378 0.0000 -4524.2365 -4527.9190 329585.6008 -4524.2365 -4527.9190 LINE MINIMIZER REDUCING GRADIENT FROM 14210.1 TO 14.2101 PRESSURE: 1317 -4619.96 -134.075 -130.479 -134.075 -4677.94 39.3194 -130.479 39.3194 -4266.21 GPRESSURE: 1317 -4624.03 -133.234 -126.138 -132.192 -4681.99 43.3845 -126.456 39.6845 -4255.83 ENERGY: 1317 2516.4296 3596.4519 5633.4585 11.3158 -89164.9634 1759.6349 0.0000 0.0000 0.0000 -75647.6728 0.0000 -75647.6728 -75647.6728 0.0000 -4521.3682 -4520.6170 329585.6008 -4521.3682 -4520.6170 PRESSURE: 1318 -4622.33 -133.051 -133.034 -133.051 -4680.56 41.1218 -133.034 41.1218 -4263.25 GPRESSURE: 1318 -4616.77 -130.616 -127.53 -130.135 -4677.29 46.6896 -126.572 40.8907 -4247.17 ENERGY: 1318 2520.1870 3596.7414 5632.7592 11.2573 -89173.1831 1763.1306 0.0000 0.0000 0.0000 -75649.1076 0.0000 -75649.1076 -75649.1076 0.0000 -4522.0454 -4513.7457 329585.6008 -4522.0454 -4513.7457 PRESSURE: 1319 -4638.07 -130.995 -138.43 -130.995 -4695.84 44.1529 -138.43 44.1529 -4267.86 GPRESSURE: 1319 -4603.88 -125.389 -130.565 -126.04 -4668.41 52.8841 -127.04 42.9255 -4231.21 ENERGY: 1319 2538.4118 3601.4329 5631.5464 11.3686 -89190.0470 1771.3157 0.0000 0.0000 0.0000 -75635.9717 0.0000 -75635.9717 -75635.9717 0.0000 -4533.9262 -4501.1682 329585.6008 -4533.9262 -4501.1682 LINE MINIMIZER BRACKET: DX 0.000665489 0.00133098 DU -1.43487 13.1359 DUDX -6179.15 1865.63 18037.2 PRESSURE: 1320 -4621.55 -133.319 -132.442 -133.319 -4679.7 40.7588 -132.442 40.7588 -4263.64 GPRESSURE: 1320 -4618.51 -131.249 -127.209 -130.638 -4678.41 45.9717 -126.548 40.6603 -4249.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 2518.9975 3596.5521 5632.9159 11.2642 -89171.3091 1762.2854 0.0000 0.0000 0.0000 -75649.2940 0.0000 -75649.2940 -75649.2940 0.0000 -4521.6277 -4515.3553 329585.6008 -4521.6277 -4515.3553 LINE MINIMIZER BRACKET: DX 0.000511134 0.000154356 DU -1.6212 0.186332 DUDX -6179.15 -2.35546 1865.63 LINE MINIMIZER REDUCING GRADIENT FROM 13430.7 TO 13.4307 PRESSURE: 1321 -4626.75 -133.144 -133.675 -133.144 -4686.2 38.6269 -133.675 38.6269 -4268.54 GPRESSURE: 1321 -4618.48 -131.534 -129.287 -131.933 -4680.06 44.8487 -127.709 37.0734 -4254.82 ENERGY: 1321 2518.8695 3595.3887 5632.1948 11.1141 -89178.9128 1765.6105 0.0000 0.0000 0.0000 -75655.7352 0.0000 -75655.7352 -75655.7352 0.0000 -4527.1610 -4517.7845 329585.6008 -4527.1610 -4517.7845 PRESSURE: 1322 -4635.25 -133.034 -134.884 -133.034 -4695.91 36.5978 -134.884 36.5978 -4276.77 GPRESSURE: 1322 -4618.81 -131.892 -131.329 -133.33 -4681.86 43.8694 -128.828 33.6318 -4260.85 ENERGY: 1322 2522.3166 3595.6269 5631.5315 11.0210 -89186.5801 1769.2874 0.0000 0.0000 0.0000 -75656.7967 0.0000 -75656.7967 -75656.7967 0.0000 -4535.9769 -4520.5084 329585.6008 -4535.9769 -4520.5084 PRESSURE: 1323 -4662.19 -132.928 -137.362 -132.928 -4725.21 32.6861 -137.362 32.6861 -4303.73 GPRESSURE: 1323 -4620.54 -132.783 -135.442 -136.362 -4686.29 42.1971 -131.07 27.0184 -4274.45 ENERGY: 1323 2539.9425 3600.3131 5630.3782 11.0064 -89202.3653 1777.7526 0.0000 0.0000 0.0000 -75642.9724 0.0000 -75642.9724 -75642.9724 0.0000 -4563.7088 -4527.0935 329585.6008 -4563.7088 -4527.0935 LINE MINIMIZER BRACKET: DX 0.000674725 0.00134945 DU -1.06158 13.8243 DUDX -5532.86 2384.29 18304.5 PRESSURE: 1324 -4632.33 -133.063 -134.521 -133.063 -4692.65 37.2146 -134.521 37.2146 -4273.95 GPRESSURE: 1324 -4618.67 -131.776 -130.718 -132.899 -4681.3 44.1673 -128.493 34.6674 -4259 ENERGY: 1324 2520.9020 3595.4075 5631.7252 11.0431 -89184.2634 1768.1420 0.0000 0.0000 0.0000 -75657.0436 0.0000 -75657.0436 -75657.0436 0.0000 -4532.9762 -4519.6584 329585.6008 -4532.9762 -4519.6584 LINE MINIMIZER BRACKET: DX 0.00047148 0.000203245 DU -1.30841 0.246831 DUDX -5532.86 -3.00054 2384.29 LINE MINIMIZER REDUCING GRADIENT FROM 13168.9 TO 13.1689 PRESSURE: 1325 -4628.9 -132.822 -133.567 -132.822 -4694.02 41.702 -133.567 41.702 -4271.94 GPRESSURE: 1325 -4618.13 -132.434 -130.073 -133.101 -4681.13 45.5292 -128.634 35.5852 -4259.79 ENERGY: 1325 2519.7310 3594.5567 5630.9589 11.0097 -89191.0848 1771.3050 0.0000 0.0000 0.0000 -75663.5233 0.0000 -75663.5233 -75663.5233 0.0000 -4531.6211 -4519.6868 329585.6008 -4531.6211 -4519.6868 PRESSURE: 1326 -4628.72 -132.816 -132.487 -132.816 -4698.35 46.124 -132.487 46.124 -4273.46 GPRESSURE: 1326 -4618.01 -133.259 -129.32 -133.492 -4680.93 46.8859 -128.661 36.4625 -4261.34 ENERGY: 1326 2521.6656 3594.9986 5630.2415 11.0506 -89198.0690 1774.7962 0.0000 0.0000 0.0000 -75665.3165 0.0000 -75665.3165 -75665.3165 0.0000 -4533.5066 -4520.0913 329585.6008 -4533.5066 -4520.0913 PRESSURE: 1327 -4637.49 -133.101 -130.404 -133.101 -4716.45 54.9607 -130.404 54.9607 -4286.11 GPRESSURE: 1327 -4618.37 -135.022 -127.967 -134.464 -4681.02 49.7217 -128.877 38.3151 -4265.73 ENERGY: 1327 2534.8708 3599.7505 5628.9553 11.3486 -89212.2939 1782.8101 0.0000 0.0000 0.0000 -75654.5587 0.0000 -75654.5587 -75654.5587 0.0000 -4546.6831 -4521.7079 329585.6008 -4546.6831 -4521.7079 LINE MINIMIZER BRACKET: DX 0.000671279 0.00134256 DU -1.79314 10.7577 DUDX -6112.14 958.309 15168.4 PRESSURE: 1328 -4628.59 -132.794 -132.632 -132.794 -4697.58 45.5571 -132.632 45.5571 -4273.06 GPRESSURE: 1328 -4618.04 -133.129 -129.418 -133.42 -4680.93 46.7213 -128.66 36.3625 -4261.09 ENERGY: 1328 2521.2322 3594.8663 5630.3334 11.0410 -89197.1403 1774.3161 0.0000 0.0000 0.0000 -75665.3513 0.0000 -75665.3513 -75665.3513 0.0000 -4533.0755 -4520.0199 329585.6008 -4533.0755 -4520.0199 LINE MINIMIZER BRACKET: DX 0.00058266 8.86191e-05 DU -1.82798 0.0348419 DUDX -6112.14 23.8855 958.309 PRESSURE: 1329 -4628.53 -132.816 -132.727 -132.816 -4697.11 45.1912 -132.727 45.1912 -4272.81 GPRESSURE: 1329 -4618.05 -133.079 -129.486 -133.408 -4680.93 46.6192 -128.658 36.3021 -4260.92 ENERGY: 1329 2520.9767 3594.7915 5630.3943 11.0354 -89196.5236 1774.0036 0.0000 0.0000 0.0000 -75665.3220 0.0000 -75665.3220 -75665.3220 0.0000 -4532.8138 -4519.9672 329585.6008 -4532.8138 -4519.9672 LINE MINIMIZER BRACKET: DX 5.8266e-05 8.86191e-05 DU -0.0293448 0.0348419 DUDX -590.226 23.8855 958.309 PRESSURE: 1330 -4628.58 -132.795 -132.639 -132.795 -4697.52 45.5207 -132.639 45.5207 -4273.01 GPRESSURE: 1330 -4618.03 -133.123 -129.422 -133.418 -4680.92 46.7112 -128.658 36.3566 -4261.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 2521.2056 3594.8584 5630.3394 11.0405 -89197.0693 1774.2847 0.0000 0.0000 0.0000 -75665.3407 0.0000 -75665.3407 -75665.3407 0.0000 -4533.0374 -4520.0035 329585.6008 -4533.0374 -4520.0035 LINE MINIMIZER BRACKET: DX 5.8266e-06 8.86191e-05 DU -0.0106224 0.0348419 DUDX -37.4989 23.8855 958.309 PRESSURE: 1331 -4628.59 -132.795 -132.635 -132.795 -4697.57 45.5551 -132.635 45.5551 -4273.06 GPRESSURE: 1331 -4618.04 -133.128 -129.421 -133.42 -4680.93 46.7218 -128.663 36.3636 -4261.09 ENERGY: 1331 2521.2295 3594.8655 5630.3340 11.0410 -89197.1340 1774.3130 0.0000 0.0000 0.0000 -75665.3510 0.0000 -75665.3510 -75665.3510 0.0000 -4533.0727 -4520.0191 329585.6008 -4533.0727 -4520.0191 LINE MINIMIZER BRACKET: DX 5.8266e-07 8.86191e-05 DU -0.000260081 0.0348419 DUDX 17.7557 23.8855 958.309 PRESSURE: 1332 -4628.59 -132.794 -132.632 -132.794 -4697.58 45.5571 -132.632 45.5571 -4273.06 GPRESSURE: 1332 -4618.04 -133.129 -129.418 -133.42 -4680.93 46.7213 -128.66 36.3625 -4261.09 ENERGY: 1332 2521.2322 3594.8663 5630.3334 11.0410 -89197.1403 1774.3161 0.0000 0.0000 0.0000 -75665.3513 0.0000 -75665.3513 -75665.3513 0.0000 -4533.0755 -4520.0199 329585.6008 -4533.0755 -4520.0199 LINE MINIMIZER REDUCING GRADIENT FROM 15206.6 TO 15.2066 PRESSURE: 1333 -4631.17 -127.923 -136.512 -127.923 -4696.16 52.4476 -136.512 52.4476 -4274.14 GPRESSURE: 1333 -4623.24 -128.876 -133.618 -126.573 -4679.19 50.7949 -133.933 41.0007 -4263.75 ENERGY: 1333 2520.0435 3594.5460 5629.5469 11.1007 -89205.1334 1778.0233 0.0000 0.0000 0.0000 -75671.8731 0.0000 -75671.8731 -75671.8731 0.0000 -4533.8241 -4522.0612 329585.6008 -4533.8241 -4522.0612 PRESSURE: 1334 -4637.36 -122.728 -140.287 -122.728 -4698.32 59.3519 -140.287 59.3519 -4279.11 GPRESSURE: 1334 -4628.86 -124.292 -137.765 -119.419 -4677.66 54.9494 -139.136 45.7292 -4267.14 ENERGY: 1334 2522.9226 3595.6039 5628.8221 11.2238 -89213.2832 1782.1051 0.0000 0.0000 0.0000 -75672.6057 0.0000 -75672.6057 -75672.6057 0.0000 -4538.2655 -4524.5552 329585.6008 -4538.2655 -4524.5552 PRESSURE: 1335 -4660.45 -112.443 -147.429 -112.443 -4713.23 73.4271 -147.429 73.4271 -4300.44 GPRESSURE: 1335 -4641.22 -115.231 -145.796 -105.246 -4675.16 63.7242 -149.262 55.6525 -4275.9 ENERGY: 1335 2540.9362 3601.8468 5627.5615 11.6626 -89229.9353 1791.4481 0.0000 0.0000 0.0000 -75656.4801 0.0000 -75656.4801 -75656.4801 0.0000 -4558.0364 -4530.7615 329585.6008 -4558.0364 -4530.7615 LINE MINIMIZER BRACKET: DX 0.000616644 0.00123329 DU -0.732686 16.1257 DUDX -5790.89 3660.84 22706 PRESSURE: 1336 -4634.63 -124.672 -138.885 -124.672 -4697.09 56.7463 -138.885 56.7463 -4276.71 GPRESSURE: 1336 -4626.73 -126.005 -136.217 -122.1 -4678.22 53.372 -137.189 43.9382 -4265.7 ENERGY: 1336 2521.3571 3595.0427 5629.0884 11.1698 -89210.1801 1780.5195 0.0000 0.0000 0.0000 -75673.0025 0.0000 -75673.0025 -75673.0025 0.0000 -4536.1462 -4523.5492 329585.6008 -4536.1462 -4523.5492 LINE MINIMIZER BRACKET: DX 0.000383872 0.000232772 DU -1.12945 0.396765 DUDX -5790.89 88.5421 3660.84 PRESSURE: 1337 -4634.23 -125.001 -138.66 -125.001 -4696.96 56.332 -138.66 56.332 -4276.39 GPRESSURE: 1337 -4626.38 -126.296 -135.967 -122.553 -4678.33 53.132 -136.874 43.6583 -4265.5 ENERGY: 1337 2521.1547 3594.9690 5629.1331 11.1618 -89209.6809 1780.2632 0.0000 0.0000 0.0000 -75672.9989 0.0000 -75672.9989 -75672.9989 0.0000 -4535.8593 -4523.4027 329585.6008 -4535.8593 -4523.4027 LINE MINIMIZER BRACKET: DX 3.83872e-05 0.000232772 DU -0.00357881 0.396765 DUDX -500.291 88.5421 3660.84 PRESSURE: 1338 -4634.51 -124.75 -138.836 -124.75 -4697.05 56.6415 -138.836 56.6415 -4276.61 GPRESSURE: 1338 -4626.62 -126.075 -136.161 -122.208 -4678.24 53.3092 -137.119 43.8664 -4265.64 ENERGY: 1338 2521.3064 3595.0243 5629.0992 11.1679 -89210.0450 1780.4569 0.0000 0.0000 0.0000 -75672.9903 0.0000 -75672.9903 -75672.9903 0.0000 -4536.0592 -4523.4974 329585.6008 -4536.0592 -4523.4974 LINE MINIMIZER BRACKET: DX 9.34933e-06 0.000232772 DU -0.012251 0.396765 DUDX -54.8986 88.5421 3660.84 PRESSURE: 1339 -4634.63 -124.68 -138.878 -124.68 -4697.09 56.737 -138.878 56.737 -4276.71 GPRESSURE: 1339 -4626.72 -126.012 -136.209 -122.111 -4678.22 53.367 -137.18 43.9325 -4265.7 ENERGY: 1339 2521.3520 3595.0409 5629.0895 11.1696 -89210.1701 1780.5132 0.0000 0.0000 0.0000 -75673.0049 0.0000 -75673.0049 -75673.0049 0.0000 -4536.1416 -4523.5482 329585.6008 -4536.1416 -4523.5482 LINE MINIMIZER BRACKET: DX 8.41439e-06 9.34933e-07 DU -0.0145985 0.00234746 DUDX -54.8986 74.2439 88.5421 PRESSURE: 1340 -4634.61 -124.688 -138.874 -124.688 -4697.09 56.7279 -138.874 56.7279 -4276.7 GPRESSURE: 1340 -4626.71 -126.019 -136.205 -122.121 -4678.22 53.3616 -137.174 43.9263 -4265.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 2521.3474 3595.0392 5629.0904 11.1695 -89210.1582 1780.5076 0.0000 0.0000 0.0000 -75673.0041 0.0000 -75673.0041 -75673.0041 0.0000 -4536.1341 -4523.5439 329585.6008 -4536.1341 -4523.5439 LINE MINIMIZER BRACKET: DX 8.41439e-07 9.34933e-07 DU -0.000723106 0.00234746 DUDX 61.356 74.2439 88.5421 PRESSURE: 1341 -4634.63 -124.68 -138.878 -124.68 -4697.09 56.737 -138.878 56.737 -4276.71 GPRESSURE: 1341 -4626.72 -126.012 -136.209 -122.111 -4678.22 53.367 -137.18 43.9325 -4265.7 ENERGY: 1341 2521.3520 3595.0409 5629.0895 11.1696 -89210.1701 1780.5132 0.0000 0.0000 0.0000 -75673.0049 0.0000 -75673.0049 -75673.0049 0.0000 -4536.1416 -4523.5482 329585.6008 -4536.1416 -4523.5482 LINE MINIMIZER REDUCING GRADIENT FROM 14761.6 TO 14.7616 PRESSURE: 1342 -4634.51 -126.39 -135.901 -126.39 -4696.47 57.571 -135.901 57.571 -4274.9 GPRESSURE: 1342 -4625.59 -128.774 -134.024 -122.397 -4679.69 55.9726 -134.168 48.2446 -4265.19 ENERGY: 1342 2520.6493 3594.8843 5628.3688 11.2516 -89218.6414 1783.6834 0.0000 0.0000 0.0000 -75679.8041 0.0000 -75679.8041 -75679.8041 0.0000 -4535.2949 -4523.4895 329585.6008 -4535.2949 -4523.4895 PRESSURE: 1343 -4637.94 -128.291 -132.841 -128.291 -4699.45 58.5386 -132.841 58.5386 -4276.4 GPRESSURE: 1343 -4624.88 -131.731 -131.801 -122.887 -4681.51 58.7499 -131.116 52.7496 -4264.98 ENERGY: 1343 2523.1963 3595.9320 5627.7051 11.3862 -89227.2731 1787.2046 0.0000 0.0000 0.0000 -75681.8490 0.0000 -75681.8490 -75681.8490 0.0000 -4537.9293 -4523.7898 329585.6008 -4537.9293 -4523.7898 PRESSURE: 1344 -4654.93 -132.174 -126.713 -132.174 -4716.2 60.5085 -126.713 60.5085 -4289.39 GPRESSURE: 1344 -4624.23 -137.767 -127.513 -124.067 -4686.16 64.5262 -125.168 61.9873 -4265.52 ENERGY: 1344 2538.0911 3601.6354 5626.5524 11.8134 -89244.9398 1795.3497 0.0000 0.0000 0.0000 -75671.4977 0.0000 -75671.4977 -75671.4977 0.0000 -4553.5055 -4525.3037 329585.6008 -4553.5055 -4525.3037 LINE MINIMIZER BRACKET: DX 0.000619986 0.00123997 DU -2.04493 10.3514 DUDX -7051.05 694.539 16315.7 PRESSURE: 1345 -4637.41 -128.115 -133.126 -128.115 -4698.98 58.4541 -133.126 58.4541 -4276.05 GPRESSURE: 1345 -4624.91 -131.448 -132.002 -122.852 -4681.3 58.483 -131.401 52.307 -4264.93 ENERGY: 1345 2522.7950 3595.7731 5627.7689 11.3703 -89226.3793 1786.8363 0.0000 0.0000 0.0000 -75681.8356 0.0000 -75681.8356 -75681.8356 0.0000 -4537.4820 -4523.7159 329585.6008 -4537.4820 -4523.7159 LINE MINIMIZER BRACKET: DX 6.19986e-05 0.00123997 DU -0.0133783 10.3514 DUDX -81.8568 694.539 16315.7 PRESSURE: 1346 -4637.75 -128.24 -132.955 -128.24 -4699.27 58.508 -132.955 58.508 -4276.26 GPRESSURE: 1346 -4624.91 -131.639 -131.882 -122.89 -4681.43 58.6492 -131.229 52.584 -4264.95 ENERGY: 1346 2523.0393 3595.8700 5627.7293 11.3801 -89226.9354 1787.0637 0.0000 0.0000 0.0000 -75681.8530 0.0000 -75681.8530 -75681.8530 0.0000 -4537.7587 -4523.7649 329585.6008 -4537.7587 -4523.7649 LINE MINIMIZER BRACKET: DX 3.83474e-05 2.36512e-05 DU -0.0173794 0.00400109 DUDX -81.8568 398.357 694.539 PRESSURE: 1347 -4637.66 -128.214 -132.993 -128.214 -4699.22 58.4975 -132.993 58.4975 -4276.22 GPRESSURE: 1347 -4624.9 -131.598 -131.908 -122.884 -4681.42 58.6124 -131.268 52.5219 -4264.96 ENERGY: 1347 2522.9811 3595.8469 5627.7386 11.3778 -89226.8122 1787.0104 0.0000 0.0000 0.0000 -75681.8576 0.0000 -75681.8576 -75681.8576 0.0000 -4537.7009 -4523.7618 329585.6008 -4537.7009 -4523.7618 LINE MINIMIZER BRACKET: DX 2.93781e-05 8.96934e-06 DU -0.0219169 0.00453756 DUDX -81.8568 286.059 398.357 PRESSURE: 1348 -4637.62 -128.201 -133.017 -128.201 -4699.19 58.4926 -133.017 58.4926 -4276.2 GPRESSURE: 1348 -4624.9 -131.577 -131.926 -122.88 -4681.4 58.5957 -131.292 52.4933 -4264.96 ENERGY: 1348 2522.9549 3595.8365 5627.7428 11.3767 -89226.7514 1786.9862 0.0000 0.0000 0.0000 -75681.8543 0.0000 -75681.8543 -75681.8543 0.0000 -4537.6692 -4523.7546 329585.6008 -4537.6692 -4523.7546 LINE MINIMIZER BRACKET: DX 4.07129e-06 8.96934e-06 DU -0.00320413 0.00453756 DUDX 235.103 286.059 398.357 PRESSURE: 1349 -4637.66 -128.214 -132.993 -128.214 -4699.22 58.4975 -132.993 58.4975 -4276.22 GPRESSURE: 1349 -4624.9 -131.598 -131.908 -122.884 -4681.42 58.6124 -131.268 52.5219 -4264.96 ENERGY: 1349 2522.9811 3595.8469 5627.7386 11.3778 -89226.8122 1787.0104 0.0000 0.0000 0.0000 -75681.8575 0.0000 -75681.8575 -75681.8575 0.0000 -4537.7009 -4523.7618 329585.6008 -4537.7009 -4523.7618 LINE MINIMIZER REDUCING GRADIENT FROM 14412 TO 14.412 PRESSURE: 1350 -4628.52 -125.333 -132.245 -125.333 -4684.79 49.5837 -132.245 49.5837 -4271.7 GPRESSURE: 1350 -4616.8 -129.732 -133.845 -119.964 -4670.46 52.8723 -132.649 48.4434 -4261.88 TIMING: 1350 CPU: 13.7924, 0.00963396/step Wall: 13.7924, 0.00963394/step, 0.00709165 hours remaining, 3616.347656 MB of memory 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 2522.1182 3596.1425 5627.1049 11.4500 -89234.9867 1789.7907 0.0000 0.0000 0.0000 -75688.3805 0.0000 -75688.3805 -75688.3805 0.0000 -4528.3367 -4516.3816 329585.6008 -4528.3367 -4516.3816 PRESSURE: 1351 -4622.82 -122.378 -131.554 -122.378 -4673.81 40.6815 -131.554 40.6815 -4270.49 GPRESSURE: 1351 -4609.15 -127.778 -135.841 -116.967 -4659.83 47.1941 -134.111 44.4375 -4259.13 ENERGY: 1351 2524.6437 3597.6686 5626.5279 11.5835 -89243.2705 1792.8904 0.0000 0.0000 0.0000 -75689.9564 0.0000 -75689.9564 -75689.9564 0.0000 -4522.3737 -4509.3694 329585.6008 -4522.3737 -4509.3694 PRESSURE: 1352 -4621.08 -116.217 -129.973 -116.217 -4661.77 23.3744 -129.973 23.3744 -4278.46 GPRESSURE: 1352 -4594.43 -123.558 -139.708 -110.717 -4639.1 36.4672 -136.925 37.0819 -4255.13 ENERGY: 1352 2539.8843 3604.4165 5625.5427 12.0315 -89260.0201 1800.0944 0.0000 0.0000 0.0000 -75678.0507 0.0000 -75678.0507 -75678.0507 0.0000 -4520.4358 -4496.2190 329585.6008 -4520.4358 -4496.2190 LINE MINIMIZER BRACKET: DX 0.000615725 0.00123145 DU -1.57594 11.9057 DUDX -6413.01 1607.45 17741.7 PRESSURE: 1353 -4623.64 -122.989 -131.672 -122.989 -4675.6 42.4051 -131.672 42.4051 -4270.52 GPRESSURE: 1353 -4610.58 -128.198 -135.439 -117.583 -4661.8 48.2944 -133.812 45.212 -4259.69 ENERGY: 1353 2523.8926 3597.2784 5626.6348 11.5531 -89241.6622 1792.2671 0.0000 0.0000 0.0000 -75690.0362 0.0000 -75690.0362 -75690.0362 0.0000 -4523.2573 -4510.6911 329585.6008 -4523.2573 -4510.6911 LINE MINIMIZER BRACKET: DX 0.000496963 0.000118762 DU -1.65574 0.0797935 DUDX -6413.01 58.3814 1607.45 PRESSURE: 1354 -4624.05 -123.217 -131.747 -123.217 -4676.42 43.118 -131.747 43.118 -4270.54 GPRESSURE: 1354 -4611.21 -128.345 -135.297 -117.817 -4662.66 48.7444 -133.711 45.5266 -4259.9 ENERGY: 1354 2523.6158 3597.1287 5626.6801 11.5410 -89240.9958 1792.0100 0.0000 0.0000 0.0000 -75690.0203 0.0000 -75690.0203 -75690.0203 0.0000 -4523.6708 -4511.2549 329585.6008 -4523.6708 -4511.2549 LINE MINIMIZER BRACKET: DX 4.96963e-05 0.000118762 DU -0.0159395 0.0797935 DUDX -589.416 58.3814 1607.45 PRESSURE: 1355 -4623.7 -123.011 -131.687 -123.011 -4675.69 42.4698 -131.687 42.4698 -4270.53 GPRESSURE: 1355 -4610.66 -128.212 -135.432 -117.606 -4661.89 48.3328 -133.809 45.2368 -4259.72 ENERGY: 1355 2523.8639 3597.2631 5626.6393 11.5518 -89241.6020 1792.2413 0.0000 0.0000 0.0000 -75690.0425 0.0000 -75690.0425 -75690.0425 0.0000 -4523.3053 -4510.7551 329585.6008 -4523.3053 -4510.7551 LINE MINIMIZER BRACKET: DX 4.47267e-05 4.96963e-06 DU -0.0222446 0.00630511 DUDX -589.416 -6.41033 58.3814 LINE MINIMIZER REDUCING GRADIENT FROM 15939.4 TO 15.9394 PRESSURE: 1356 -4610.32 -120.877 -124.082 -120.877 -4669.33 39.6738 -124.082 39.6738 -4265.68 GPRESSURE: 1356 -4601.01 -126.194 -129.875 -115.035 -4660.77 46.6744 -128.438 44.8975 -4255.85 ENERGY: 1356 2522.0096 3597.9004 5626.0355 11.5713 -89249.6160 1795.4428 0.0000 0.0000 0.0000 -75696.6563 0.0000 -75696.6563 -75696.6563 0.0000 -4515.1089 -4505.8767 329585.6008 -4515.1089 -4505.8767 PRESSURE: 1357 -4600.54 -118.756 -116.343 -118.756 -4666.73 36.7766 -116.343 36.7766 -4264.8 GPRESSURE: 1357 -4591.76 -124.165 -124.202 -112.443 -4660.05 44.9862 -122.962 44.5192 -4252.79 ENERGY: 1357 2523.8991 3599.8785 5625.4814 11.6473 -89257.8125 1798.9749 0.0000 0.0000 0.0000 -75697.9313 0.0000 -75697.9313 -75697.9313 0.0000 -4510.6875 -4501.5352 329585.6008 -4510.6875 -4501.5352 PRESSURE: 1358 -4591.83 -114.199 -101.019 -114.199 -4672.27 30.665 -101.019 30.665 -4274.65 GPRESSURE: 1358 -4574.47 -119.703 -113.073 -106.865 -4659.29 41.4986 -112.273 43.6305 -4248.79 ENERGY: 1358 2538.9427 3607.8686 5624.5235 11.9692 -89274.5793 1807.0820 0.0000 0.0000 0.0000 -75684.1935 0.0000 -75684.1935 -75684.1935 0.0000 -4512.9148 -4494.1802 329585.6008 -4512.9148 -4494.1802 LINE MINIMIZER BRACKET: DX 0.000585146 0.00117029 DU -1.275 13.7378 DUDX -6758.32 2456.59 21021.7 PRESSURE: 1359 -4602.78 -119.355 -118.396 -119.355 -4667.12 37.5379 -118.396 37.5379 -4264.68 GPRESSURE: 1359 -4594.18 -124.741 -125.707 -113.168 -4660.28 45.4219 -124.414 44.6057 -4253.56 ENERGY: 1359 2523.0335 3599.2236 5625.6234 11.6217 -89255.6548 1798.0061 0.0000 0.0000 0.0000 -75698.1465 0.0000 -75698.1465 -75698.1465 0.0000 -4511.5295 -4502.6743 329585.6008 -4511.5295 -4502.6743 LINE MINIMIZER BRACKET: DX 0.000430098 0.000155049 DU -1.49017 0.215168 DUDX -6758.32 11.0669 2456.59 LINE MINIMIZER REDUCING GRADIENT FROM 15570.1 TO 15.5701 PRESSURE: 1360 -4590.83 -119.433 -121.357 -119.433 -4658.74 32.2116 -121.357 32.2116 -4268.41 GPRESSURE: 1360 -4585.75 -124.727 -126.986 -113.295 -4657.84 39.8223 -126.031 40.2734 -4260.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 2521.1047 3599.5317 5624.9417 11.4061 -89263.1138 1801.2469 0.0000 0.0000 0.0000 -75704.8827 0.0000 -75704.8827 -75704.8827 0.0000 -4505.9924 -4501.3311 329585.6008 -4505.9924 -4501.3311 PRESSURE: 1361 -4582.61 -119.216 -124.356 -119.216 -4653.97 26.8501 -124.356 26.8501 -4275.8 GPRESSURE: 1361 -4577.88 -124.435 -128.315 -113.155 -4655.67 34.23 -127.722 35.9308 -4267.85 ENERGY: 1361 2522.2166 3601.1821 5624.3076 11.2572 -89270.7815 1804.8180 0.0000 0.0000 0.0000 -75707.0000 0.0000 -75707.0000 -75707.0000 0.0000 -4504.1255 -4500.4655 329585.6008 -4504.1255 -4500.4655 PRESSURE: 1362 -4576.46 -118.391 -130.404 -118.391 -4655.48 16.3625 -130.404 16.3625 -4301.13 GPRESSURE: 1362 -4562.9 -123.549 -131.112 -112.578 -4652.29 23.3859 -131.253 27.5203 -4284.09 ENERGY: 1362 2533.5441 3608.5203 5623.1874 11.1600 -89286.4640 1812.9987 0.0000 0.0000 0.0000 -75697.0536 0.0000 -75697.0536 -75697.0536 0.0000 -4511.0232 -4499.7609 329585.6008 -4511.0232 -4499.7609 LINE MINIMIZER BRACKET: DX 0.000586629 0.00117326 DU -2.11729 9.94644 DUDX -7590.04 399.889 16447 PRESSURE: 1363 -4583.25 -119.237 -124.063 -119.237 -4654.28 27.4105 -124.063 27.4105 -4274.87 GPRESSURE: 1363 -4578.63 -124.463 -128.188 -113.166 -4655.86 34.8116 -127.558 36.3901 -4267.05 ENERGY: 1363 2521.9688 3600.9566 5624.3688 11.2691 -89269.9912 1804.4457 0.0000 0.0000 0.0000 -75706.9823 0.0000 -75706.9823 -75706.9823 0.0000 -4504.1309 -4500.5149 329585.6008 -4504.1309 -4500.5149 LINE MINIMIZER BRACKET: DX 5.86629e-05 0.00117326 DU -0.0177475 9.94644 DUDX -399.945 399.889 16447 PRESSURE: 1364 -4582.79 -119.232 -124.275 -119.232 -4654.05 27.0182 -124.275 27.0182 -4275.53 GPRESSURE: 1364 -4578.1 -124.454 -128.282 -113.167 -4655.72 34.4041 -127.677 36.0712 -4267.62 ENERGY: 1364 2522.1430 3601.1165 5624.3250 11.2605 -89270.5570 1804.7117 0.0000 0.0000 0.0000 -75707.0004 0.0000 -75707.0004 -75707.0004 0.0000 -4504.1241 -4500.4793 329585.6008 -4504.1241 -4500.4793 LINE MINIMIZER BRACKET: DX 4.19645e-05 1.66984e-05 DU -0.018089 0.000341468 DUDX -399.945 172.222 399.889 PRESSURE: 1365 -4582.85 -119.228 -124.238 -119.228 -4654.07 27.0708 -124.238 27.0708 -4275.41 GPRESSURE: 1365 -4578.17 -124.45 -128.261 -113.162 -4655.73 34.4594 -127.654 36.114 -4267.52 ENERGY: 1365 2522.1172 3601.0933 5624.3312 11.2617 -89270.4649 1804.6736 0.0000 0.0000 0.0000 -75706.9880 0.0000 -75706.9880 -75706.9880 0.0000 -4504.1107 -4500.4708 329585.6008 -4504.1107 -4500.4708 LINE MINIMIZER BRACKET: DX 5.98997e-06 1.66984e-05 DU -0.0123766 0.000341468 DUDX 90.3389 172.222 399.889 PRESSURE: 1366 -4582.79 -119.232 -124.275 -119.232 -4654.05 27.0182 -124.275 27.0182 -4275.53 GPRESSURE: 1366 -4578.1 -124.454 -128.282 -113.167 -4655.72 34.4041 -127.677 36.0712 -4267.62 ENERGY: 1366 2522.1430 3601.1165 5624.3250 11.2605 -89270.5570 1804.7117 0.0000 0.0000 0.0000 -75707.0003 0.0000 -75707.0003 -75707.0003 0.0000 -4504.1241 -4500.4793 329585.6008 -4504.1241 -4500.4793 LINE MINIMIZER REDUCING GRADIENT FROM 12632 TO 12.632 PRESSURE: 1367 -4586.38 -119.034 -123.799 -119.034 -4652.38 23.6288 -123.799 23.6288 -4272.21 GPRESSURE: 1367 -4583.04 -125.743 -125.593 -114.324 -4656.61 30.8243 -124.311 34.7351 -4269.79 ENERGY: 1367 2520.8567 3601.3295 5623.5883 10.9538 -89277.3702 1807.4177 0.0000 0.0000 0.0000 -75713.2242 0.0000 -75713.2242 -75713.2242 0.0000 -4503.6597 -4503.1439 329585.6008 -4503.6597 -4503.1439 PRESSURE: 1368 -4592.75 -118.898 -123.171 -118.898 -4653.49 20.3581 -123.171 20.3581 -4271.69 GPRESSURE: 1368 -4588.18 -127.083 -122.783 -115.545 -4657.55 27.3621 -120.838 33.5154 -4272.16 ENERGY: 1368 2522.0948 3602.4962 5622.9116 10.7647 -89284.1662 1810.3872 0.0000 0.0000 0.0000 -75715.5118 0.0000 -75715.5118 -75715.5118 0.0000 -4505.9763 -4505.9634 329585.6008 -4505.9763 -4505.9634 PRESSURE: 1369 -4614.03 -118.504 -121.327 -118.504 -4665.33 13.9249 -121.327 13.9249 -4279.75 GPRESSURE: 1369 -4599.29 -129.613 -116.674 -117.865 -4660.94 20.5608 -113.442 31.1422 -4278.23 ENERGY: 1369 2532.1578 3607.6924 5621.7422 10.7384 -89298.3775 1817.1526 0.0000 0.0000 0.0000 -75708.8941 0.0000 -75708.8941 -75708.8941 0.0000 -4519.7045 -4512.8233 329585.6008 -4519.7045 -4512.8233 LINE MINIMIZER BRACKET: DX 0.000639807 0.00127961 DU -2.28757 6.6177 DUDX -6709.99 -772.434 11172.8 PRESSURE: 1370 -4594.41 -118.867 -123.015 -118.867 -4654.17 19.7155 -123.015 19.7155 -4271.99 GPRESSURE: 1370 -4589.28 -127.347 -122.194 -115.785 -4657.87 26.683 -120.116 33.2817 -4272.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 2522.6456 3602.8440 5622.7836 10.7409 -89285.5931 1811.0134 0.0000 0.0000 0.0000 -75715.5657 0.0000 -75715.5657 -75715.5657 0.0000 -4506.8544 -4506.6290 329585.6008 -4506.8544 -4506.6290 LINE MINIMIZER BRACKET: DX 0.000127961 0.00115165 DU -0.0539536 6.67166 DUDX -772.434 417.269 11172.8 PRESSURE: 1371 -4593.97 -118.868 -123.045 -118.868 -4653.98 19.8715 -123.045 19.8715 -4271.88 GPRESSURE: 1371 -4588.99 -127.275 -122.33 -115.718 -4657.78 26.8469 -120.286 33.3361 -4272.56 ENERGY: 1371 2522.4991 3602.7539 5622.8152 10.7464 -89285.2238 1810.8567 0.0000 0.0000 0.0000 -75715.5526 0.0000 -75715.5526 -75715.5526 0.0000 -4506.6087 -4506.4457 329585.6008 -4506.6087 -4506.4457 LINE MINIMIZER BRACKET: DX 3.18237e-05 0.00115165 DU -0.0131533 6.67166 DUDX 121.536 417.269 11172.8 PRESSURE: 1372 -4594.41 -118.867 -123.015 -118.867 -4654.17 19.7155 -123.015 19.7155 -4271.99 GPRESSURE: 1372 -4589.28 -127.347 -122.194 -115.785 -4657.87 26.683 -120.116 33.2817 -4272.73 ENERGY: 1372 2522.6456 3602.8440 5622.7836 10.7409 -89285.5931 1811.0134 0.0000 0.0000 0.0000 -75715.5657 0.0000 -75715.5657 -75715.5657 0.0000 -4506.8544 -4506.6290 329585.6008 -4506.8544 -4506.6290 LINE MINIMIZER REDUCING GRADIENT FROM 14367.7 TO 14.3677 PRESSURE: 1373 -4588.26 -118.023 -120.4 -118.023 -4654.38 26.8692 -120.4 26.8692 -4270.2 GPRESSURE: 1373 -4582.47 -127.695 -118.939 -115.992 -4655.71 31.0356 -116.486 37.587 -4268.34 ENERGY: 1373 2522.1458 3602.2036 5621.9933 10.7113 -89293.3914 1814.3488 0.0000 0.0000 0.0000 -75721.9886 0.0000 -75721.9886 -75721.9886 0.0000 -4504.2788 -4502.1753 329585.6008 -4504.2788 -4502.1753 PRESSURE: 1374 -4585.3 -117.056 -117.766 -117.056 -4657.88 34.0406 -117.766 34.0406 -4271.65 GPRESSURE: 1374 -4575.93 -127.961 -115.647 -116.128 -4653.81 35.4247 -112.844 41.9214 -4264.31 ENERGY: 1374 2524.5151 3602.5072 5621.2422 10.7336 -89301.2708 1817.9741 0.0000 0.0000 0.0000 -75724.2987 0.0000 -75724.2987 -75724.2987 0.0000 -4504.9415 -4498.0184 329585.6008 -4504.9415 -4498.0184 PRESSURE: 1375 -4589.02 -114.838 -112.226 -114.838 -4674.94 48.4934 -112.226 48.4934 -4284.84 GPRESSURE: 1375 -4563.69 -128.348 -108.782 -116.269 -4651.04 44.3686 -105.304 50.7002 -4257.91 ENERGY: 1375 2537.8792 3605.9512 5619.8618 10.9349 -89317.5580 1826.1455 0.0000 0.0000 0.0000 -75716.7854 0.0000 -75716.7854 -75716.7854 0.0000 -4516.2654 -4490.8823 329585.6008 -4516.2654 -4490.8823 LINE MINIMIZER BRACKET: DX 0.000585164 0.00117033 DU -2.31007 7.51322 DUDX -7476.33 -558.582 13387.4 PRESSURE: 1376 -4585.04 -116.857 -117.196 -116.857 -4658.96 35.4202 -117.196 35.4202 -4272.27 GPRESSURE: 1376 -4574.62 -128.014 -114.946 -116.155 -4653.45 36.2539 -112.072 42.7303 -4263.49 ENERGY: 1376 2525.3335 3602.6813 5621.0967 10.7443 -89302.8239 1818.7350 0.0000 0.0000 0.0000 -75724.2330 0.0000 -75724.2330 -75724.2330 0.0000 -4505.4235 -4497.1856 329585.6008 -4505.4235 -4497.1856 LINE MINIMIZER BRACKET: DX 0.000585164 0.000117033 DU -2.31007 0.0656222 DUDX -7476.33 -558.582 828.869 PRESSURE: 1377 -4585.24 -117.012 -117.623 -117.012 -4658.12 34.3874 -117.623 34.3874 -4271.77 GPRESSURE: 1377 -4575.62 -127.98 -115.47 -116.142 -4653.71 35.6342 -112.65 42.1258 -4264.09 ENERGY: 1377 2524.7085 3602.5471 5621.2057 10.7361 -89301.6544 1818.1628 0.0000 0.0000 0.0000 -75724.2942 0.0000 -75724.2942 -75724.2942 0.0000 -4505.0454 -4497.8057 329585.6008 -4505.0454 -4497.8057 LINE MINIMIZER BRACKET: DX 0.000585164 2.92024e-05 DU -2.31007 0.00449607 DUDX -7476.33 -558.582 -212.327 PRESSURE: 1378 -4585.3 -117.056 -117.766 -117.056 -4657.88 34.0406 -117.766 34.0406 -4271.65 GPRESSURE: 1378 -4575.93 -127.961 -115.647 -116.128 -4653.81 35.4247 -112.844 41.9214 -4264.31 ENERGY: 1378 2524.5151 3602.5072 5621.2422 10.7336 -89301.2708 1817.9741 0.0000 0.0000 0.0000 -75724.2986 0.0000 -75724.2986 -75724.2986 0.0000 -4504.9415 -4498.0184 329585.6008 -4504.9415 -4498.0184 LINE MINIMIZER REDUCING GRADIENT FROM 18767.9 TO 18.7679 PRESSURE: 1379 -4588.28 -117.227 -124.085 -117.227 -4657.78 37.3303 -124.085 37.3303 -4278.29 GPRESSURE: 1379 -4577.14 -126.842 -121.776 -116.168 -4647.97 37.0343 -120.689 41.5802 -4266.62 ENERGY: 1379 2523.7643 3601.4744 5620.2784 10.7801 -89308.8873 1821.1016 0.0000 0.0000 0.0000 -75731.4885 0.0000 -75731.4885 -75731.4885 0.0000 -4508.1150 -4497.2415 329585.6008 -4508.1150 -4497.2415 PRESSURE: 1380 -4595.34 -117.521 -130.39 -117.521 -4661.92 40.8148 -130.39 40.8148 -4289.1 GPRESSURE: 1380 -4578.83 -125.883 -127.892 -116.366 -4642.71 38.8369 -128.531 41.4479 -4269.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 2526.9037 3601.6239 5619.3639 10.8472 -89316.7591 1824.5901 0.0000 0.0000 0.0000 -75733.4304 0.0000 -75733.4304 -75733.4304 0.0000 -4515.4564 -4497.0453 329585.6008 -4515.4564 -4497.0453 PRESSURE: 1381 -4621.32 -117.798 -142.725 -117.798 -4682.59 48.4068 -142.725 48.4068 -4322.75 GPRESSURE: 1381 -4583.27 -123.788 -139.88 -116.556 -4633.55 43.0737 -143.982 41.774 -4277.08 ENERGY: 1381 2544.8587 3605.4777 5617.6900 11.0421 -89332.9770 1832.7291 0.0000 0.0000 0.0000 -75721.1794 0.0000 -75721.1794 -75721.1794 0.0000 -4542.2194 -4497.9673 329585.6008 -4542.2194 -4497.9673 LINE MINIMIZER BRACKET: DX 0.000527145 0.00105429 DU -1.94189 12.251 DUDX -8700.32 1400.09 21757.5 PRESSURE: 1382 -4594.14 -117.436 -129.497 -117.436 -4661.06 40.3336 -129.497 40.3336 -4287.36 GPRESSURE: 1382 -4578.58 -125.971 -127.023 -116.291 -4643.36 38.5886 -127.427 41.4671 -4269.14 ENERGY: 1382 2526.2405 3601.5330 5619.4868 10.8367 -89315.6500 1824.0876 0.0000 0.0000 0.0000 -75733.4653 0.0000 -75733.4653 -75733.4653 0.0000 -4514.1871 -4497.0275 329585.6008 -4514.1871 -4497.0275 LINE MINIMIZER BRACKET: DX 0.000454557 7.25875e-05 DU -1.97685 0.0349643 DUDX -8700.32 6.20926 1400.09 LINE MINIMIZER REDUCING GRADIENT FROM 17580.7 TO 17.5807 PRESSURE: 1383 -4584.76 -119.815 -124.29 -119.815 -4654.53 37.4515 -124.29 37.4515 -4278.45 GPRESSURE: 1383 -4571.46 -124.669 -120.744 -116.772 -4635.67 37.1222 -123.357 39.1475 -4263.69 ENERGY: 1383 2525.0097 3599.7084 5618.4901 10.8292 -89321.4609 1826.8375 0.0000 0.0000 0.0000 -75740.5860 0.0000 -75740.5860 -75740.5860 0.0000 -4505.9146 -4490.2715 329585.6008 -4505.9146 -4490.2715 PRESSURE: 1384 -4579.35 -122.176 -119.067 -122.176 -4652.12 34.6015 -119.067 34.6015 -4273.41 GPRESSURE: 1384 -4564.75 -123.396 -114.48 -117.28 -4628.54 35.7125 -119.302 36.8683 -4258.7 ENERGY: 1384 2526.6984 3598.9801 5617.5873 10.9071 -89327.5501 1829.9465 0.0000 0.0000 0.0000 -75743.4308 0.0000 -75743.4308 -75743.4308 0.0000 -4501.6237 -4483.9971 329585.6008 -4501.6237 -4483.9971 PRESSURE: 1385 -4579.68 -126.481 -108.682 -126.481 -4658.24 28.4594 -108.682 28.4594 -4274.86 GPRESSURE: 1385 -4551.8 -120.585 -102.097 -118.006 -4614.58 32.5223 -111.352 31.9416 -4250.06 ENERGY: 1385 2538.8579 3600.7981 5616.0728 11.3226 -89340.0130 1837.3230 0.0000 0.0000 0.0000 -75735.6385 0.0000 -75735.6385 -75735.6385 0.0000 -4504.2574 -4472.1483 329585.6008 -4504.2574 -4472.1483 LINE MINIMIZER BRACKET: DX 0.000532069 0.00106414 DU -2.84482 7.79228 DUDX -9389.92 -1166.46 15444.4 PRESSURE: 1386 -4578.65 -122.602 -118.026 -122.602 -4652.05 33.9984 -118.026 33.9984 -4272.81 GPRESSURE: 1386 -4563.36 -123.098 -113.233 -117.339 -4627.11 35.3991 -118.498 36.3863 -4257.71 ENERGY: 1386 2527.3868 3598.9656 5617.4182 10.9330 -89328.7422 1830.6131 0.0000 0.0000 0.0000 -75743.4255 0.0000 -75743.4255 -75743.4255 0.0000 -4501.1721 -4482.7270 329585.6008 -4501.1721 -4482.7270 LINE MINIMIZER BRACKET: DX 0.000532069 0.000106414 DU -2.84482 0.00529938 DUDX -9389.92 -1166.46 484.613 PRESSURE: 1387 -4579.01 -122.381 -118.565 -122.381 -4652.08 34.303 -118.565 34.303 -4273.09 GPRESSURE: 1387 -4564.09 -123.254 -113.88 -117.308 -4627.87 35.5526 -118.914 36.6281 -4258.21 ENERGY: 1387 2527.0140 3598.9677 5617.5057 10.9191 -89328.1256 1830.2642 0.0000 0.0000 0.0000 -75743.4550 0.0000 -75743.4550 -75743.4550 0.0000 -4501.3935 -4483.3921 329585.6008 -4501.3935 -4483.3921 LINE MINIMIZER BRACKET: DX 5.10284e-05 5.53855e-05 DU -0.0241689 0.0294683 DUDX -1166.46 -374.799 484.613 PRESSURE: 1388 -4578.91 -122.43 -118.455 -122.43 -4652.07 34.234 -118.455 34.234 -4273 GPRESSURE: 1388 -4563.92 -123.225 -113.748 -117.319 -4627.71 35.5149 -118.83 36.5727 -4258.08 ENERGY: 1388 2527.0884 3598.9663 5617.4876 10.9219 -89328.2381 1830.3360 0.0000 0.0000 0.0000 -75743.4380 0.0000 -75743.4380 -75743.4380 0.0000 -4501.3270 -4483.2370 329585.6008 -4501.3270 -4483.2370 LINE MINIMIZER BRACKET: DX 5.10284e-05 1.14453e-05 DU -0.0241689 0.0169963 DUDX -1166.46 -374.799 -197.349 PRESSURE: 1389 -4579.01 -122.381 -118.565 -122.381 -4652.08 34.303 -118.565 34.303 -4273.09 GPRESSURE: 1389 -4564.09 -123.254 -113.88 -117.308 -4627.87 35.5526 -118.914 36.6281 -4258.21 ENERGY: 1389 2527.0140 3598.9677 5617.5057 10.9191 -89328.1256 1830.2642 0.0000 0.0000 0.0000 -75743.4550 0.0000 -75743.4550 -75743.4550 0.0000 -4501.3936 -4483.3921 329585.6008 -4501.3936 -4483.3921 LINE MINIMIZER REDUCING GRADIENT FROM 13930.9 TO 13.9309 PRESSURE: 1390 -4572.54 -117.721 -119.918 -117.721 -4644.16 28.6158 -119.918 28.6158 -4266.8 GPRESSURE: 1390 -4564.76 -116.837 -114.89 -110.896 -4628.58 30.597 -119.904 32.0005 -4259.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 2525.4614 3597.6219 5616.6810 10.9565 -89333.6018 1833.2826 0.0000 0.0000 0.0000 -75749.5984 0.0000 -75749.5984 -75749.5984 0.0000 -4494.5006 -4484.2066 329585.6008 -4494.5006 -4484.2066 PRESSURE: 1391 -4569.06 -112.975 -121.098 -112.975 -4639.37 22.9068 -121.098 22.9068 -4263.52 GPRESSURE: 1391 -4565.62 -110.395 -115.743 -104.463 -4629.65 25.6562 -120.752 27.3774 -4260.69 ENERGY: 1391 2526.9014 3597.2673 5615.9214 11.0430 -89339.1810 1836.5788 0.0000 0.0000 0.0000 -75751.4691 0.0000 -75751.4691 -75751.4691 0.0000 -4490.6490 -4485.3216 329585.6008 -4490.6490 -4485.3216 PRESSURE: 1392 -4571.34 -103.312 -123.387 -103.312 -4639.14 11.3246 -123.387 11.3246 -4266.48 GPRESSURE: 1392 -4568.3 -97.5026 -117.458 -91.6216 -4632.85 15.6854 -122.461 18.0257 -4264.98 ENERGY: 1392 2538.7645 3599.5318 5614.6011 11.3636 -89350.9149 1844.0623 0.0000 0.0000 0.0000 -75742.5916 0.0000 -75742.5916 -75742.5916 0.0000 -4492.3231 -4488.7082 329585.6008 -4492.3231 -4488.7082 LINE MINIMIZER BRACKET: DX 0.000597207 0.00119441 DU -1.87066 8.87752 DUDX -6849.45 251.473 14542.7 PRESSURE: 1393 -4569.26 -113.469 -120.99 -113.469 -4639.72 23.4778 -120.99 23.4778 -4263.69 GPRESSURE: 1393 -4565.52 -111.053 -115.665 -105.122 -4629.54 26.1504 -120.677 27.8394 -4260.52 ENERGY: 1393 2526.6227 3597.2582 5615.9944 11.0321 -89338.6127 1836.2363 0.0000 0.0000 0.0000 -75751.4690 0.0000 -75751.4690 -75751.4690 0.0000 -4490.8910 -4485.1897 329585.6008 -4490.8910 -4485.1897 LINE MINIMIZER BRACKET: DX 5.97207e-05 0.00119441 DU -0.00014811 8.87752 DUDX -459.71 251.473 14542.7 LINE MINIMIZER REDUCING GRADIENT FROM 14774.4 TO 14.7744 PRESSURE: 1394 -4568.36 -116.287 -119.577 -116.287 -4634.73 24.6672 -119.577 24.6672 -4265.23 GPRESSURE: 1394 -4566.21 -114.366 -116.432 -108.61 -4629.56 27.2434 -120.062 28.5737 -4262.13 ENERGY: 1394 2525.9879 3597.0175 5615.1908 10.9794 -89347.2880 1840.0873 0.0000 0.0000 0.0000 -75758.0251 0.0000 -75758.0251 -75758.0251 0.0000 -4489.4393 -4485.9675 329585.6008 -4489.4393 -4485.9675 PRESSURE: 1395 -4570.58 -118.973 -118.058 -118.973 -4632.74 25.8868 -118.058 25.8868 -4269.97 GPRESSURE: 1395 -4567.19 -117.625 -117.136 -112.05 -4629.73 28.3849 -119.36 29.3261 -4264.19 ENERGY: 1395 2527.8634 3597.8506 5614.4445 10.9597 -89356.1157 1844.2399 0.0000 0.0000 0.0000 -75760.7576 0.0000 -75760.7576 -75760.7576 0.0000 -4491.0980 -4487.0370 329585.6008 -4491.0980 -4487.0370 PRESSURE: 1396 -4583.82 -123.95 -114.739 -123.95 -4638.18 28.012 -114.739 28.012 -4288.73 GPRESSURE: 1396 -4569.5 -124.037 -118.389 -118.773 -4630.88 30.3555 -117.747 30.4586 -4269.35 ENERGY: 1396 2539.1599 3602.7348 5613.1293 11.0191 -89374.1395 1853.5153 0.0000 0.0000 0.0000 -75754.5810 0.0000 -75754.5810 -75754.5810 0.0000 -4503.5784 -4489.9108 329585.6008 -4503.5784 -4489.9108 LINE MINIMIZER BRACKET: DX 0.000574449 0.0011489 DU -2.73248 6.17657 DUDX -8110.9 -1421.56 12072.8 PRESSURE: 1397 -4571.4 -119.545 -117.752 -119.545 -4632.75 26.1199 -117.752 26.1199 -4271.32 GPRESSURE: 1397 -4567.4 -118.326 -117.297 -112.786 -4629.83 28.602 -119.23 29.4547 -4264.62 ENERGY: 1397 2528.5732 3598.1605 5614.2958 10.9598 -89357.9702 1845.1479 0.0000 0.0000 0.0000 -75760.8331 0.0000 -75760.8331 -75760.8331 0.0000 -4491.8241 -4487.2848 329585.6008 -4491.8241 -4487.2848 LINE MINIMIZER BRACKET: DX 0.000120132 0.00102877 DU -0.0754801 6.25205 DUDX -1421.56 -18.4905 12072.8 PRESSURE: 1398 -4572.18 -120.012 -117.463 -120.012 -4632.88 26.2763 -117.463 26.2763 -4272.61 GPRESSURE: 1398 -4567.55 -118.91 -117.411 -113.401 -4629.93 28.7406 -119.093 29.5224 -4265.05 ENERGY: 1398 2529.2684 3598.4632 5614.1705 10.9610 -89359.5668 1845.9366 0.0000 0.0000 0.0000 -75760.7671 0.0000 -75760.7671 -75760.7671 0.0000 -4492.5569 -4487.5113 329585.6008 -4492.5569 -4487.5113 LINE MINIMIZER BRACKET: DX 0.000120132 0.000102877 DU -0.0754801 0.0659777 DUDX -1421.56 -18.4905 1184.15 PRESSURE: 1399 -4571.46 -119.592 -117.718 -119.592 -4632.76 26.1427 -117.718 26.1427 -4271.45 GPRESSURE: 1399 -4567.41 -118.386 -117.303 -112.847 -4629.84 28.6235 -119.212 29.469 -4264.68 ENERGY: 1399 2528.6391 3598.1893 5614.2832 10.9598 -89358.1304 1845.2263 0.0000 0.0000 0.0000 -75760.8328 0.0000 -75760.8328 -75760.8328 0.0000 -4491.8937 -4487.3084 329585.6008 -4491.8937 -4487.3084 LINE MINIMIZER BRACKET: DX 0.000120132 1.02877e-05 DU -0.0754801 0.000276787 DUDX -1421.56 -18.4905 101.715 PRESSURE: 1400 -4571.4 -119.555 -117.746 -119.555 -4632.75 26.12 -117.746 26.12 -4271.34 GPRESSURE: 1400 -4567.39 -118.339 -117.3 -112.798 -4629.83 28.6022 -119.228 29.453 -4264.63 TIMING: 1400 CPU: 14.2778, 0.00970752/step Wall: 14.2778, 0.00970754/step, 0.007011 hours remaining, 3616.347656 MB of memory 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 2528.5866 3598.1664 5614.2932 10.9598 -89357.9977 1845.1638 0.0000 0.0000 0.0000 -75760.8280 0.0000 -75760.8280 -75760.8280 0.0000 -4491.8322 -4487.2835 329585.6008 -4491.8322 -4487.2835 LINE MINIMIZER BRACKET: DX 0.000120132 2.0952e-06 DU -0.0754801 0.00509673 DUDX -1421.56 -18.4905 5.9797 LINE MINIMIZER REDUCING GRADIENT FROM 16658.1 TO 16.6581 PRESSURE: 1401 -4572.11 -114.362 -117.642 -114.362 -4625.56 25.5935 -117.642 25.5935 -4277.72 GPRESSURE: 1401 -4562.28 -114.782 -119.85 -109.222 -4617.02 28.5462 -120.461 28.3797 -4265.44 ENERGY: 1401 2527.6619 3599.6355 5613.5731 10.8675 -89368.9688 1849.9229 0.0000 0.0000 0.0000 -75767.3079 0.0000 -75767.3079 -75767.3079 0.0000 -4491.7929 -4481.5796 329585.6008 -4491.7929 -4481.5796 PRESSURE: 1402 -4576.75 -108.963 -117.487 -108.963 -4622.04 25.1767 -117.487 25.1767 -4287.79 GPRESSURE: 1402 -4557.76 -111.137 -122.388 -105.534 -4604.61 28.6243 -121.66 27.4337 -4266.81 ENERGY: 1402 2529.5732 3602.3541 5612.9283 10.8330 -89380.2778 1855.0603 0.0000 0.0000 0.0000 -75769.5290 0.0000 -75769.5290 -75769.5290 0.0000 -4495.5265 -4476.3949 329585.6008 -4495.5265 -4476.3949 PRESSURE: 1403 -4596.63 -97.8752 -116.981 -97.8752 -4625.46 24.3762 -116.981 24.3762 -4318.26 GPRESSURE: 1403 -4549.2 -103.94 -127.411 -98.1517 -4580.47 28.8455 -123.938 25.6202 -4270.44 ENERGY: 1403 2541.9727 3611.5346 5611.8748 10.9402 -89403.2469 1866.5603 0.0000 0.0000 0.0000 -75760.3643 0.0000 -75760.3643 -75760.3643 0.0000 -4513.4486 -4466.7027 329585.6008 -4513.4486 -4466.7027 LINE MINIMIZER BRACKET: DX 0.000528071 0.00105614 DU -2.22111 9.16471 DUDX -8301.11 122.034 17222.5 PRESSURE: 1404 -4576.12 -109.481 -117.51 -109.481 -4622.25 25.2269 -117.51 25.2269 -4286.65 GPRESSURE: 1404 -4558.2 -111.473 -122.137 -105.877 -4605.86 28.6246 -121.547 27.5363 -4266.69 ENERGY: 1404 2529.2540 3602.0260 5612.9893 10.8338 -89379.1525 1854.5289 0.0000 0.0000 0.0000 -75769.5204 0.0000 -75769.5204 -75769.5204 0.0000 -4495.0084 -4476.9147 329585.6008 -4495.0084 -4476.9147 LINE MINIMIZER BRACKET: DX 5.28071e-05 0.00105614 DU -0.00854418 9.16471 DUDX -723.364 122.034 17222.5 PRESSURE: 1405 -4576.6 -109.08 -117.496 -109.08 -4622.07 25.1994 -117.496 25.1994 -4287.56 GPRESSURE: 1405 -4557.84 -111.214 -122.339 -105.614 -4604.87 28.6366 -121.64 27.468 -4266.8 ENERGY: 1405 2529.5022 3602.2825 5612.9413 10.8331 -89380.0331 1854.9457 0.0000 0.0000 0.0000 -75769.5282 0.0000 -75769.5282 -75769.5282 0.0000 -4495.4090 -4476.5037 329585.6008 -4495.4090 -4476.5037 LINE MINIMIZER BRACKET: DX 1.13522e-05 0.00105614 DU -0.000744071 9.16471 DUDX -59.7909 122.034 17222.5 PRESSURE: 1406 -4576.7 -108.997 -117.49 -108.997 -4622.05 25.1808 -117.49 25.1808 -4287.71 GPRESSURE: 1406 -4557.78 -111.158 -122.372 -105.555 -4604.7 28.6246 -121.653 27.441 -4266.81 ENERGY: 1406 2529.5499 3602.3308 5612.9325 10.8330 -89380.1982 1855.0230 0.0000 0.0000 0.0000 -75769.5290 0.0000 -75769.5290 -75769.5290 0.0000 -4495.4881 -4476.4303 329585.6008 -4495.4881 -4476.4303 LINE MINIMIZER BRACKET: DX 3.69273e-06 0.00105614 DU -2.53794e-05 9.16471 DUDX 62.8797 122.034 17222.5 PRESSURE: 1407 -4576.75 -108.963 -117.487 -108.963 -4622.04 25.1767 -117.487 25.1767 -4287.79 GPRESSURE: 1407 -4557.76 -111.137 -122.388 -105.534 -4604.61 28.6243 -121.66 27.4337 -4266.81 ENERGY: 1407 2529.5732 3602.3541 5612.9283 10.8330 -89380.2778 1855.0603 0.0000 0.0000 0.0000 -75769.5290 0.0000 -75769.5290 -75769.5290 0.0000 -4495.5265 -4476.3949 329585.6008 -4495.5265 -4476.3949 LINE MINIMIZER REDUCING GRADIENT FROM 13741.7 TO 13.7417 PRESSURE: 1408 -4577.79 -113.195 -116.618 -113.195 -4625.47 23.1359 -116.618 23.1359 -4282.85 GPRESSURE: 1408 -4560.08 -116.89 -120.668 -110.883 -4607.52 27.9617 -119.346 26.4895 -4266.85 ENERGY: 1408 2527.7252 3603.7459 5612.2418 10.7621 -89389.1225 1859.5724 0.0000 0.0000 0.0000 -75775.0751 0.0000 -75775.0751 -75775.0751 0.0000 -4495.3702 -4478.1506 329585.6008 -4495.3702 -4478.1506 PRESSURE: 1409 -4582.23 -117.369 -115.632 -117.369 -4632.03 21.029 -115.632 21.029 -4281.04 GPRESSURE: 1409 -4562.92 -122.655 -118.932 -116.221 -4610.86 27.2344 -117.012 25.4755 -4267.35 ENERGY: 1409 2529.2116 3606.1721 5611.6031 10.7260 -89398.2128 1864.4069 0.0000 0.0000 0.0000 -75776.0931 0.0000 -75776.0931 -75776.0931 0.0000 -4498.4317 -4480.3755 329585.6008 -4498.4317 -4480.3755 PRESSURE: 1410 -4600.2 -125.854 -113.365 -125.854 -4654.44 16.845 -113.365 16.845 -4286.51 GPRESSURE: 1410 -4569.06 -134.525 -115.445 -127.202 -4618.62 25.8105 -112.379 23.4807 -4269.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 2542.2376 3614.1263 5610.4728 10.7567 -89416.7644 1875.1136 0.0000 0.0000 0.0000 -75764.0574 0.0000 -75764.0574 -75764.0574 0.0000 -4513.7148 -4485.7092 329585.6008 -4513.7148 -4485.7092 LINE MINIMIZER BRACKET: DX 0.000575316 0.00115063 DU -1.01798 12.0357 DUDX -5717.39 2350.63 18652.9 PRESSURE: 1411 -4580.59 -116.195 -115.906 -116.195 -4629.88 21.6707 -115.906 21.6707 -4281.21 GPRESSURE: 1411 -4562.03 -121.025 -119.408 -114.71 -4609.9 27.4813 -117.662 25.8075 -4267.14 ENERGY: 1411 2528.4470 3605.3746 5611.7804 10.7328 -89395.5893 1862.9939 0.0000 0.0000 0.0000 -75776.2606 0.0000 -75776.2606 -75776.2606 0.0000 -4497.2251 -4479.6872 329585.6008 -4497.2251 -4479.6872 LINE MINIMIZER BRACKET: DX 0.000411198 0.000164118 DU -1.18549 0.167513 DUDX -5717.39 43.5525 2350.63 PRESSURE: 1412 -4580.24 -115.895 -115.981 -115.895 -4629.35 21.8186 -115.981 21.8186 -4281.29 GPRESSURE: 1412 -4561.83 -120.607 -119.535 -114.325 -4609.63 27.5316 -117.832 25.8765 -4267.08 ENERGY: 1412 2528.2981 3605.1879 5611.8254 10.7349 -89394.9324 1862.6442 0.0000 0.0000 0.0000 -75776.2419 0.0000 -75776.2419 -75776.2419 0.0000 -4496.9604 -4479.5174 329585.6008 -4496.9604 -4479.5174 LINE MINIMIZER BRACKET: DX 4.11198e-05 0.000164118 DU -0.0187184 0.167513 DUDX -533.429 43.5525 2350.63 PRESSURE: 1413 -4580.55 -116.164 -115.902 -116.164 -4629.82 21.6784 -115.902 21.6784 -4281.2 GPRESSURE: 1413 -4562.01 -120.982 -119.409 -114.67 -4609.87 27.4787 -117.668 25.8079 -4267.12 ENERGY: 1413 2528.4314 3605.3557 5611.7849 10.7330 -89395.5182 1862.9589 0.0000 0.0000 0.0000 -75776.2545 0.0000 -75776.2545 -75776.2545 0.0000 -4497.1916 -4479.6635 329585.6008 -4497.1916 -4479.6635 LINE MINIMIZER BRACKET: DX 4.11198e-06 0.000164118 DU -0.00610974 0.167513 DUDX -14.0833 43.5525 2350.63 PRESSURE: 1414 -4580.59 -116.19 -115.906 -116.19 -4629.87 21.6711 -115.906 21.6711 -4281.21 GPRESSURE: 1414 -4562.03 -121.018 -119.409 -114.703 -4609.89 27.4809 -117.664 25.8073 -4267.13 ENERGY: 1414 2528.4454 3605.3727 5611.7808 10.7328 -89395.5817 1862.9904 0.0000 0.0000 0.0000 -75776.2596 0.0000 -75776.2596 -75776.2596 0.0000 -4497.2211 -4479.6840 329585.6008 -4497.2211 -4479.6840 LINE MINIMIZER BRACKET: DX 4.11198e-07 0.000164118 DU -0.00105922 0.167513 DUDX 37.8184 43.5525 2350.63 PRESSURE: 1415 -4580.59 -116.195 -115.906 -116.195 -4629.88 21.6707 -115.906 21.6707 -4281.21 GPRESSURE: 1415 -4562.03 -121.025 -119.408 -114.71 -4609.9 27.4814 -117.662 25.8075 -4267.14 ENERGY: 1415 2528.4470 3605.3746 5611.7804 10.7328 -89395.5893 1862.9939 0.0000 0.0000 0.0000 -75776.2606 0.0000 -75776.2606 -75776.2606 0.0000 -4497.2251 -4479.6872 329585.6008 -4497.2251 -4479.6872 LINE MINIMIZER REDUCING GRADIENT FROM 12940.4 TO 12.9404 PRESSURE: 1416 -4564.01 -113.576 -115.123 -113.576 -4618.3 19.7802 -115.123 19.7802 -4266.83 GPRESSURE: 1416 -4553.28 -120.32 -118.022 -113.461 -4608.14 25.3499 -116.93 23.4556 -4261.65 ENERGY: 1416 2526.2039 3605.4114 5611.1069 10.6735 -89403.3959 1867.4558 0.0000 0.0000 0.0000 -75782.5444 0.0000 -75782.5444 -75782.5444 0.0000 -4483.0475 -4474.3586 329585.6008 -4483.0475 -4474.3586 PRESSURE: 1417 -4550.16 -110.911 -114.326 -110.911 -4609.56 17.8455 -114.326 17.8455 -4255.06 GPRESSURE: 1417 -4544.68 -119.608 -116.631 -112.208 -4606.73 23.207 -116.209 21.0938 -4256.43 ENERGY: 1417 2525.6757 3606.0548 5610.4834 10.6948 -89411.3792 1872.2131 0.0000 0.0000 0.0000 -75786.2574 0.0000 -75786.2574 -75786.2574 0.0000 -4471.5942 -4469.2796 329585.6008 -4471.5942 -4469.2796 PRESSURE: 1418 -4530.44 -105.483 -112.694 -105.483 -4600.05 13.8366 -112.694 13.8366 -4238.73 GPRESSURE: 1418 -4527.63 -118.205 -113.865 -109.745 -4604.39 18.8838 -114.776 16.2905 -4246.17 ENERGY: 1418 2529.7516 3609.1632 5609.3917 10.9790 -89427.5407 1882.6766 0.0000 0.0000 0.0000 -75785.5786 0.0000 -75785.5786 -75785.5786 0.0000 -4456.4035 -4459.3947 329585.6008 -4456.4035 -4459.3947 LINE MINIMIZER BRACKET: DX 0.00058609 0.00117218 DU -3.71302 0.678736 DUDX -8486.23 -4016.73 5004.1 PRESSURE: 1419 -4540.16 -108.496 -113.608 -108.496 -4604.01 16.1137 -113.608 16.1137 -4246.56 GPRESSURE: 1419 -4537.14 -118.933 -115.407 -111.062 -4605.54 21.3267 -115.564 19.0041 -4251.73 ENERGY: 1419 2526.6153 3607.1142 5609.9804 10.7794 -89418.3096 1876.6249 0.0000 0.0000 0.0000 -75787.1953 0.0000 -75787.1953 -75787.1953 0.0000 -4463.5779 -4464.8040 329585.6008 -4463.5779 -4464.8040 LINE MINIMIZER BRACKET: DX 0.000512247 0.000659934 DU -0.937943 1.61668 DUDX -4016.73 -90.1449 5004.1 PRESSURE: 1420 -4539.03 -108.231 -113.5 -108.231 -4603.48 15.8995 -113.5 15.8995 -4245.6 GPRESSURE: 1420 -4536.17 -118.894 -115.236 -110.963 -4605.43 21.0941 -115.469 18.745 -4251.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 2526.8313 3607.2845 5609.9185 10.7948 -89419.2180 1877.2111 0.0000 0.0000 0.0000 -75787.1778 0.0000 -75787.1778 -75787.1778 0.0000 -4462.7017 -4464.2466 329585.6008 -4462.7017 -4464.2466 LINE MINIMIZER BRACKET: DX 0.000512247 6.59934e-05 DU -0.937943 0.0175291 DUDX -4016.73 -90.1449 417.319 PRESSURE: 1421 -4540.01 -108.464 -113.583 -108.464 -4603.93 16.0847 -113.583 16.0847 -4246.42 GPRESSURE: 1421 -4537.01 -118.93 -115.373 -111.05 -4605.51 21.2954 -115.54 18.9684 -4251.65 ENERGY: 1421 2526.6415 3607.1354 5609.9725 10.7813 -89418.4167 1876.6989 0.0000 0.0000 0.0000 -75787.1870 0.0000 -75787.1870 -75787.1870 0.0000 -4463.4557 -4464.7240 329585.6008 -4463.4557 -4464.7240 LINE MINIMIZER BRACKET: DX 0.000512247 8.36085e-06 DU -0.937943 0.00828317 DUDX -4016.73 -90.1449 -25.8728 PRESSURE: 1422 -4540.16 -108.496 -113.608 -108.496 -4604.01 16.1137 -113.608 16.1137 -4246.56 GPRESSURE: 1422 -4537.14 -118.933 -115.407 -111.062 -4605.54 21.3267 -115.564 19.0041 -4251.73 ENERGY: 1422 2526.6153 3607.1142 5609.9804 10.7794 -89418.3096 1876.6249 0.0000 0.0000 0.0000 -75787.1953 0.0000 -75787.1953 -75787.1953 0.0000 -4463.5779 -4464.8040 329585.6008 -4463.5779 -4464.8040 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 21426.9 TO 21.4269 PRESSURE: 1423 -4744.47 -149.157 -94.5552 -149.157 -4644.08 90.7479 -94.5552 90.7479 -4365.99 GPRESSURE: 1423 -4714.19 -146.922 -124.001 -134.13 -4601.56 87.1108 -117.36 84.1361 -4298.01 ENERGY: 1423 2711.0715 3650.5970 5611.2296 11.7689 -89443.6510 1872.1235 0.0000 0.0000 0.0000 -75586.8606 0.0000 -75586.8606 -75586.8606 0.0000 -4584.8446 -4537.9184 329585.6008 -4584.8446 -4537.9184 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 200.335 DUDX -21426.9 -21426.9 119180 PRESSURE: 1424 -4565.44 -114.721 -111.726 -114.721 -4605.07 26.6156 -111.726 26.6156 -4258.61 GPRESSURE: 1424 -4560.47 -123.17 -117.434 -114.547 -4601.85 30.6599 -116.528 28.2107 -4254.81 ENERGY: 1424 2525.2829 3606.7860 5609.9418 10.7439 -89422.1716 1875.5327 0.0000 0.0000 0.0000 -75793.8844 0.0000 -75793.8844 -75793.8844 0.0000 -4476.3752 -4472.3733 329585.6008 -4476.3752 -4472.3733 LINE MINIMIZER BRACKET: DX 0.000623888 0.00347211 DU -6.68902 207.024 DUDX -21426.9 9.19715 119180 LINE MINIMIZER REDUCING GRADIENT FROM 11049.4 TO 11.0494 PRESSURE: 1425 -4544.33 -111.62 -110.001 -111.62 -4594.52 23.7119 -110.001 23.7119 -4250 GPRESSURE: 1425 -4541.83 -117.161 -115.769 -109.15 -4591.13 26.8708 -114.26 24.8313 -4244.45 ENERGY: 1425 2526.0876 3604.8649 5609.8428 10.6893 -89424.7940 1874.6318 0.0000 0.0000 0.0000 -75798.6774 0.0000 -75798.6774 -75798.6774 0.0000 -4462.9502 -4459.1364 329585.6008 -4462.9502 -4459.1364 PRESSURE: 1426 -4524.16 -108.647 -108.252 -108.647 -4584.67 20.8599 -108.252 20.8599 -4242.37 GPRESSURE: 1426 -4523.64 -111.283 -114.118 -103.879 -4580.64 23.1327 -112.007 21.5112 -4234.65 ENERGY: 1426 2530.1083 3604.0851 5609.7860 10.6892 -89427.4496 1873.8318 0.0000 0.0000 0.0000 -75798.9491 0.0000 -75798.9491 -75798.9491 0.0000 -4450.4001 -4446.3083 329585.6008 -4450.4001 -4446.3083 PRESSURE: 1427 -4486.64 -102.931 -104.539 -102.931 -4567.16 15.1867 -104.539 15.1867 -4229.65 GPRESSURE: 1427 -4488.55 -99.7768 -110.706 -93.5632 -4560.5 15.675 -107.42 14.9131 -4216.29 ENERGY: 1427 2547.7918 3605.9463 5609.7978 10.8509 -89432.7682 1872.5331 0.0000 0.0000 0.0000 -75785.8484 0.0000 -75785.8484 -75785.8484 0.0000 -4427.8172 -4421.7781 329585.6008 -4427.8172 -4421.7781 LINE MINIMIZER BRACKET: DX 0.000641598 0.0012832 DU -0.271609 13.1007 DUDX -3955.82 3132.68 17294.7 PRESSURE: 1428 -4532.91 -109.947 -109.022 -109.947 -4588.92 22.1123 -109.022 22.1123 -4245.58 GPRESSURE: 1428 -4531.58 -113.862 -114.841 -106.192 -4585.23 24.7752 -112.995 22.9699 -4238.87 ENERGY: 1428 2527.9411 3604.2880 5609.8059 10.6826 -89426.2632 1874.1718 0.0000 0.0000 0.0000 -75799.3739 0.0000 -75799.3739 -75799.3739 0.0000 -4455.8057 -4451.8939 329585.6008 -4455.8057 -4451.8939 LINE MINIMIZER BRACKET: DX 0.000358989 0.000282609 DU -0.696404 0.424795 DUDX -3955.82 10.9599 3132.68 LINE MINIMIZER REDUCING GRADIENT FROM 12540.9 TO 12.5409 PRESSURE: 1429 -4533.86 -114.049 -110.449 -114.049 -4594.29 21.0163 -110.449 21.0163 -4245.46 GPRESSURE: 1429 -4535.73 -115.784 -113.893 -108.376 -4593.24 23.3007 -112.645 22.1934 -4243.12 ENERGY: 1429 2527.5699 3602.9929 5609.7304 10.6837 -89428.8882 1873.7059 0.0000 0.0000 0.0000 -75804.2054 0.0000 -75804.2054 -75804.2054 0.0000 -4457.8688 -4457.3613 329585.6008 -4457.8688 -4457.3613 PRESSURE: 1430 -4535.32 -118.134 -111.867 -118.134 -4600.12 19.9169 -111.867 19.9169 -4245.75 GPRESSURE: 1430 -4539.95 -117.713 -112.951 -110.561 -4601.29 21.8112 -112.305 21.4039 -4247.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 2528.2743 3602.3345 5609.6818 10.7083 -89431.4963 1873.3481 0.0000 0.0000 0.0000 -75807.1493 0.0000 -75807.1493 -75807.1493 0.0000 -4460.4002 -4462.8710 329585.6008 -4460.4002 -4462.8710 PRESSURE: 1431 -4539.75 -126.251 -114.667 -126.251 -4613.16 17.7776 -114.667 17.7776 -4247.84 GPRESSURE: 1431 -4548.59 -121.585 -111.086 -114.932 -4617.48 18.8788 -111.629 19.8672 -4256.12 ENERGY: 1431 2532.9102 3602.9297 5609.6644 10.8282 -89436.7029 1872.9564 0.0000 0.0000 0.0000 -75807.4140 0.0000 -75807.4140 -75807.4140 0.0000 -4466.9170 -4474.0641 329585.6008 -4466.9170 -4474.0641 PRESSURE: 1432 -4554.85 -142.249 -119.992 -142.249 -4645.13 13.9932 -119.992 13.9932 -4257.94 GPRESSURE: 1432 -4566.89 -129.385 -107.246 -123.666 -4650.61 13.427 -110.162 17.1965 -4274.53 ENERGY: 1432 2555.0989 3611.7803 5609.9434 11.3517 -89447.2519 1873.4652 0.0000 0.0000 0.0000 -75785.6124 0.0000 -75785.6124 -75785.6124 0.0000 -4485.9734 -4497.3448 329585.6008 -4485.9734 -4497.3448 LINE MINIMIZER BRACKET: DX 0.000916857 0.00183371 DU -0.26466 21.8016 DUDX -4393.55 3757.05 20071.4 PRESSURE: 1433 -4537.43 -122.502 -113.368 -122.502 -4606.86 18.7644 -113.368 18.7644 -4246.62 GPRESSURE: 1433 -4544.54 -119.794 -111.946 -112.915 -4609.93 20.2367 -111.936 20.5768 -4252.02 ENERGY: 1433 2530.2224 3602.3361 5609.6593 10.7608 -89434.2786 1873.0847 0.0000 0.0000 0.0000 -75808.2153 0.0000 -75808.2153 -75808.2153 0.0000 -4463.6402 -4468.8276 329585.6008 -4463.6402 -4468.8276 LINE MINIMIZER BRACKET: DX 0.000491137 0.00042572 DU -1.06595 0.801291 DUDX -4393.55 -27.9606 3757.05 PRESSURE: 1434 -4537.66 -122.868 -113.5 -122.868 -4607.5 18.6711 -113.5 18.6711 -4246.75 GPRESSURE: 1434 -4544.96 -119.963 -111.862 -113.107 -4610.71 20.1063 -111.907 20.511 -4252.45 ENERGY: 1434 2530.4494 3602.3707 5609.6588 10.7666 -89434.5408 1873.0677 0.0000 0.0000 0.0000 -75808.2275 0.0000 -75808.2275 -75808.2275 0.0000 -4463.9721 -4469.3719 329585.6008 -4463.9721 -4469.3719 LINE MINIMIZER BRACKET: DX 4.2572e-05 0.000383148 DU -0.0122621 0.813553 DUDX -27.9606 350.498 3757.05 PRESSURE: 1435 -4537.6 -122.764 -113.465 -122.764 -4607.32 18.6959 -113.465 18.6959 -4246.71 GPRESSURE: 1435 -4544.85 -119.914 -111.886 -113.051 -4610.49 20.141 -111.916 20.5283 -4252.33 ENERGY: 1435 2530.3862 3602.3607 5609.6589 10.7650 -89434.4685 1873.0722 0.0000 0.0000 0.0000 -75808.2254 0.0000 -75808.2254 -75808.2254 0.0000 -4463.8802 -4469.2221 329585.6008 -4463.8802 -4469.2221 LINE MINIMIZER BRACKET: DX 1.16842e-05 0.000383148 DU -0.00210904 0.813553 DUDX 246.62 350.498 3757.05 PRESSURE: 1436 -4537.66 -122.868 -113.5 -122.868 -4607.5 18.6711 -113.5 18.6711 -4246.75 GPRESSURE: 1436 -4544.96 -119.963 -111.862 -113.107 -4610.71 20.1063 -111.907 20.511 -4252.45 ENERGY: 1436 2530.4494 3602.3707 5609.6588 10.7666 -89434.5408 1873.0677 0.0000 0.0000 0.0000 -75808.2276 0.0000 -75808.2276 -75808.2276 0.0000 -4463.9721 -4469.3719 329585.6008 -4463.9721 -4469.3719 LINE MINIMIZER REDUCING GRADIENT FROM 15538.6 TO 15.5386 PRESSURE: 1437 -4529.21 -120.425 -112.473 -120.425 -4598.47 23.2042 -112.473 23.2042 -4242.14 GPRESSURE: 1437 -4536.12 -116.03 -108.434 -108.702 -4599.61 25.1746 -111.01 25.4312 -4248.09 ENERGY: 1437 2528.9391 3601.6138 5609.6576 10.7236 -89440.3317 1873.0301 0.0000 0.0000 0.0000 -75816.3674 0.0000 -75816.3674 -75816.3674 0.0000 -4456.6087 -4461.2737 329585.6008 -4456.6087 -4461.2737 PRESSURE: 1438 -4523.22 -118.115 -111.446 -118.115 -4591.9 27.7895 -111.446 27.7895 -4240 GPRESSURE: 1438 -4527.47 -112.227 -104.95 -104.432 -4588.6 30.2814 -110.048 30.3743 -4243.86 ENERGY: 1438 2532.4079 3603.0763 5609.7329 10.7301 -89446.1605 1873.5806 0.0000 0.0000 0.0000 -75816.6325 0.0000 -75816.6325 -75816.6325 0.0000 -4451.7042 -4453.3095 329585.6008 -4451.7042 -4453.3095 PRESSURE: 1439 -4518.47 -113.452 -109.543 -113.452 -4585.86 37.0462 -109.543 37.0462 -4243.48 GPRESSURE: 1439 -4510.49 -104.515 -97.957 -95.8211 -4566.63 40.5505 -108.049 40.2621 -4236.22 ENERGY: 1439 2554.2852 3612.6702 5610.1130 10.8937 -89457.9171 1876.4332 0.0000 0.0000 0.0000 -75793.5219 0.0000 -75793.5219 -75793.5219 0.0000 -4449.2707 -4437.7817 329585.6008 -4449.2707 -4437.7817 LINE MINIMIZER BRACKET: DX 0.000777562 0.00155512 DU -0.265078 23.1106 DUDX -5405.49 4726.81 25000.8 PRESSURE: 1440 -4525.77 -119.157 -111.919 -119.157 -4594.66 25.638 -111.919 25.638 -4240.69 GPRESSURE: 1440 -4531.55 -113.967 -106.575 -106.389 -4593.72 27.8888 -110.498 28.0594 -4245.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 2530.1707 3602.1179 5609.6883 10.7209 -89443.4542 1873.2510 0.0000 0.0000 0.0000 -75817.5055 0.0000 -75817.5055 -75817.5055 0.0000 -4453.7048 -4457.0264 329585.6008 -4453.7048 -4457.0264 LINE MINIMIZER BRACKET: DX 0.000414934 0.000362627 DU -1.13803 0.872955 DUDX -5405.49 1.2687 4726.81 LINE MINIMIZER REDUCING GRADIENT FROM 15078.3 TO 15.0783 PRESSURE: 1441 -4540.12 -125.813 -109 -125.813 -4606.29 28.4853 -109 28.4853 -4247.31 GPRESSURE: 1441 -4542.16 -121.342 -104.869 -114.035 -4600.13 30.6472 -110.91 30.6142 -4244.89 ENERGY: 1441 2529.4141 3602.6196 5609.6032 10.6301 -89451.6021 1874.4046 0.0000 0.0000 0.0000 -75824.9304 0.0000 -75824.9304 -75824.9304 0.0000 -4464.5743 -4462.3956 329585.6008 -4464.5743 -4462.3956 PRESSURE: 1442 -4556.96 -132.502 -106.011 -132.502 -4620.32 31.2552 -106.011 31.2552 -4256.62 GPRESSURE: 1442 -4552.98 -128.714 -103.088 -121.698 -4606.68 33.3579 -111.218 33.1407 -4244.38 ENERGY: 1442 2534.3673 3605.1114 5609.5911 10.6427 -89459.7872 1876.1098 0.0000 0.0000 0.0000 -75823.9649 0.0000 -75823.9649 -75823.9649 0.0000 -4477.9649 -4468.0119 329585.6008 -4477.9649 -4468.0119 LINE MINIMIZER BRACKET: DX 0.000771714 0.000771714 DU -7.42499 0.965548 DUDX -15078.3 -4208.51 6648.17 PRESSURE: 1443 -4546.38 -128.359 -107.848 -128.359 -4611.42 29.5583 -107.848 29.5583 -4250.6 GPRESSURE: 1443 -4546.37 -124.153 -104.186 -116.958 -4602.65 31.6947 -111.035 31.5913 -4244.67 ENERGY: 1443 2530.6470 3603.3445 5609.5898 10.6229 -89454.7793 1874.9968 0.0000 0.0000 0.0000 -75825.5784 0.0000 -75825.5784 -75825.5784 0.0000 -4469.4682 -4464.5628 329585.6008 -4469.4682 -4464.5628 LINE MINIMIZER BRACKET: DX 0.000297432 0.000474282 DU -0.64796 1.61351 DUDX -4208.51 -22.7206 6648.17 PRESSURE: 1444 -4547.38 -128.767 -107.665 -128.767 -4612.32 29.7312 -107.665 29.7312 -4251.15 GPRESSURE: 1444 -4547.01 -124.604 -104.076 -117.425 -4603.1 31.8635 -111.054 31.749 -4244.62 ENERGY: 1444 2530.9220 3603.4874 5609.5887 10.6231 -89455.2855 1875.0987 0.0000 0.0000 0.0000 -75825.5657 0.0000 -75825.5657 -75825.5657 0.0000 -4470.2820 -4464.9104 329585.6008 -4470.2820 -4464.9104 LINE MINIMIZER BRACKET: DX 0.000297432 4.74282e-05 DU -0.64796 0.0127481 DUDX -4208.51 -22.7206 644.547 PRESSURE: 1445 -4546.48 -128.399 -107.831 -128.399 -4611.51 29.5778 -107.831 29.5778 -4250.65 GPRESSURE: 1445 -4546.43 -124.198 -104.175 -117.004 -4602.69 31.7138 -111.038 31.6095 -4244.66 ENERGY: 1445 2530.6735 3603.3584 5609.5897 10.6229 -89454.8274 1875.0069 0.0000 0.0000 0.0000 -75825.5760 0.0000 -75825.5760 -75825.5760 0.0000 -4469.5461 -4464.5945 329585.6008 -4469.5461 -4464.5945 LINE MINIMIZER BRACKET: DX 0.000297432 4.74282e-06 DU -0.64796 0.00238637 DUDX -4208.51 -22.7206 44.0077 PRESSURE: 1446 -4546.39 -128.363 -107.847 -128.363 -4611.43 29.56 -107.847 29.56 -4250.61 GPRESSURE: 1446 -4546.38 -124.158 -104.185 -116.963 -4602.65 31.6964 -111.035 31.5929 -4244.67 ENERGY: 1446 2530.6496 3603.3459 5609.5898 10.6229 -89454.7844 1874.9978 0.0000 0.0000 0.0000 -75825.5784 0.0000 -75825.5784 -75825.5784 0.0000 -4469.4762 -4464.5662 329585.6008 -4469.4762 -4464.5662 LINE MINIMIZER BRACKET: DX 4.74282e-07 4.26854e-06 DU -4.74369e-05 0.00243381 DUDX -22.7206 -16.0477 44.0077 PRESSURE: 1447 -4546.4 -128.367 -107.845 -128.367 -4611.44 29.5616 -107.845 29.5616 -4250.61 GPRESSURE: 1447 -4546.38 -124.162 -104.184 -116.967 -4602.66 31.6979 -111.036 31.5943 -4244.67 ENERGY: 1447 2530.6520 3603.3471 5609.5898 10.6229 -89454.7888 1874.9987 0.0000 0.0000 0.0000 -75825.5784 0.0000 -75825.5784 -75825.5784 0.0000 -4469.4835 -4464.5693 329585.6008 -4469.4835 -4464.5693 LINE MINIMIZER BRACKET: DX 4.74282e-07 4.26854e-07 DU -4.74369e-05 5.90479e-05 DUDX -22.7206 -16.0477 -10.0419 PRESSURE: 1448 -4546.39 -128.363 -107.847 -128.363 -4611.43 29.56 -107.847 29.56 -4250.61 GPRESSURE: 1448 -4546.38 -124.158 -104.185 -116.963 -4602.65 31.6964 -111.035 31.5929 -4244.67 ENERGY: 1448 2530.6496 3603.3459 5609.5898 10.6229 -89454.7844 1874.9978 0.0000 0.0000 0.0000 -75825.5784 0.0000 -75825.5784 -75825.5784 0.0000 -4469.4762 -4464.5663 329585.6008 -4469.4762 -4464.5663 LINE MINIMIZER REDUCING GRADIENT FROM 15176.6 TO 15.1766 PRESSURE: 1449 -4548.22 -127.936 -106.704 -127.936 -4616.34 31.5559 -106.704 31.5559 -4255.96 GPRESSURE: 1449 -4547.44 -125.078 -103.542 -117.891 -4607.46 32.921 -110.247 33.3686 -4247.09 ENERGY: 1449 2529.9424 3602.8282 5609.5187 10.6297 -89458.9032 1875.7521 0.0000 0.0000 0.0000 -75830.2320 0.0000 -75830.2320 -75830.2320 0.0000 -4473.5069 -4467.3298 329585.6008 -4473.5069 -4467.3298 PRESSURE: 1450 -4550.63 -127.518 -105.532 -127.518 -4621.7 33.549 -105.532 33.549 -4261.87 GPRESSURE: 1450 -4548.58 -126.008 -102.88 -118.831 -4612.2 34.1479 -109.431 35.1481 -4249.56 TIMING: 1450 CPU: 14.7597, 0.00963834/step Wall: 14.7597, 0.00963832/step, 0.00682715 hours remaining, 3616.347656 MB of memory 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 2530.2348 3602.6801 5609.4649 10.6664 -89463.0282 1876.6324 0.0000 0.0000 0.0000 -75833.3496 0.0000 -75833.3496 -75833.3496 0.0000 -4478.0662 -4470.1128 329585.6008 -4478.0662 -4470.1128 PRESSURE: 1451 -4556.87 -126.611 -103.195 -126.611 -4633.99 37.4282 -103.195 37.4282 -4275.52 GPRESSURE: 1451 -4550.74 -127.804 -101.559 -120.644 -4621.75 36.5232 -107.829 38.6306 -4254.8 ENERGY: 1451 2533.8180 3603.4933 5609.4095 10.8299 -89471.3138 1878.7692 0.0000 0.0000 0.0000 -75834.9939 0.0000 -75834.9939 -75834.9939 0.0000 -4488.7920 -4475.7631 329585.6008 -4488.7920 -4475.7631 PRESSURE: 1452 -4575.72 -124.755 -98.4549 -124.755 -4664.76 44.5328 -98.4549 44.5328 -4309.91 GPRESSURE: 1452 -4555.37 -131.363 -98.8968 -124.24 -4640.9 40.7201 -104.585 45.0387 -4266.26 ENERGY: 1452 2552.9836 3609.5638 5609.5108 11.5235 -89488.1222 1884.5359 0.0000 0.0000 0.0000 -75820.0047 0.0000 -75820.0047 -75820.0047 0.0000 -4516.7968 -4487.5114 329585.6008 -4516.7968 -4487.5114 LINE MINIMIZER BRACKET: DX 0.000715337 0.00143067 DU -1.64427 14.9892 DUDX -6613.28 1951.51 19096 PRESSURE: 1453 -4555.29 -126.824 -103.732 -126.824 -4630.97 36.5576 -103.732 36.5576 -4272.19 GPRESSURE: 1453 -4550.28 -127.395 -101.861 -120.234 -4619.54 35.9952 -108.196 37.8488 -4253.58 ENERGY: 1453 2532.6417 3603.1757 5609.4161 10.7816 -89469.4175 1878.2344 0.0000 0.0000 0.0000 -75835.1680 0.0000 -75835.1680 -75835.1680 0.0000 -4486.1517 -4474.4680 329585.6008 -4486.1517 -4474.4680 LINE MINIMIZER BRACKET: DX 0.000551108 0.00016423 DU -1.81836 0.174089 DUDX -6613.28 -15.1544 1951.51 LINE MINIMIZER REDUCING GRADIENT FROM 17242 TO 17.242 PRESSURE: 1454 -4559.37 -122.682 -102.657 -122.682 -4632 29.1062 -102.657 29.1062 -4261.97 GPRESSURE: 1454 -4551.68 -125.985 -100.163 -119.124 -4622.11 29.2958 -104.111 32.7661 -4244.17 ENERGY: 1454 2531.1567 3602.5049 5609.2713 10.8320 -89476.2264 1879.3753 0.0000 0.0000 0.0000 -75843.0861 0.0000 -75843.0861 -75843.0861 0.0000 -4484.4463 -4472.6511 329585.6008 -4484.4463 -4472.6511 PRESSURE: 1455 -4565.54 -118.608 -101.519 -118.608 -4635.34 21.758 -101.519 21.758 -4254 GPRESSURE: 1455 -4553.05 -124.63 -98.3541 -118.098 -4624.79 22.727 -99.9097 27.8291 -4234.9 ENERGY: 1455 2533.6706 3603.4384 5609.1966 10.9466 -89483.0620 1881.0127 0.0000 0.0000 0.0000 -75844.7972 0.0000 -75844.7972 -75844.7972 0.0000 -4484.9598 -4470.9139 329585.6008 -4484.9598 -4470.9139 PRESSURE: 1456 -4584.17 -110.478 -99.1526 -110.478 -4648.92 7.09153 -99.1526 7.09153 -4244.85 GPRESSURE: 1456 -4555.8 -121.862 -94.4935 -116.093 -4630.42 9.68059 -91.2843 18.1165 -4216.94 ENERGY: 1456 2550.6943 3610.1295 5609.2552 11.3653 -89496.8039 1885.7629 0.0000 0.0000 0.0000 -75829.5968 0.0000 -75829.5968 -75829.5968 0.0000 -4492.6471 -4467.7175 329585.6008 -4492.6471 -4467.7175 LINE MINIMIZER BRACKET: DX 0.000638046 0.00127609 DU -1.71101 15.2003 DUDX -7534.88 2166.95 21567.4 PRESSURE: 1457 -4563.92 -119.513 -101.77 -119.513 -4634.37 23.4181 -101.77 23.4181 -4255.57 GPRESSURE: 1457 -4552.68 -124.929 -98.7571 -118.319 -4624.15 24.2112 -100.847 28.9479 -4236.95 ENERGY: 1457 2532.7620 3603.0905 5609.2073 10.9154 -89481.5041 1880.6039 0.0000 0.0000 0.0000 -75844.9251 0.0000 -75844.9251 -75844.9251 0.0000 -4484.6194 -4471.2606 329585.6008 -4484.6194 -4471.2606 LINE MINIMIZER BRACKET: DX 0.000495467 0.000142579 DU -1.83898 0.127969 DUDX -7534.88 -0.73077 2166.95 LINE MINIMIZER REDUCING GRADIENT FROM 15330.6 TO 15.3306 PRESSURE: 1458 -4557.88 -123.358 -103.253 -123.358 -4621.7 23.5327 -103.253 23.5327 -4248.73 GPRESSURE: 1458 -4547.19 -129.551 -100.609 -125.232 -4617.81 23.7711 -102.269 28.7744 -4237.11 ENERGY: 1458 2530.4979 3602.4680 5609.0480 10.8975 -89486.5975 1881.7227 0.0000 0.0000 0.0000 -75851.9635 0.0000 -75851.9635 -75851.9635 0.0000 -4476.1030 -4467.3719 329585.6008 -4476.1030 -4467.3719 PRESSURE: 1459 -4553.92 -127.28 -104.729 -127.28 -4610.84 23.7267 -104.729 23.7267 -4243.85 GPRESSURE: 1459 -4541.98 -134.253 -102.409 -132.229 -4611.41 23.4497 -103.639 28.7306 -4237.47 ENERGY: 1459 2532.1071 3603.3073 5608.9464 10.9436 -89491.6882 1883.2423 0.0000 0.0000 0.0000 -75853.1415 0.0000 -75853.1415 -75853.1415 0.0000 -4469.5370 -4463.6195 329585.6008 -4469.5370 -4463.6195 PRESSURE: 1460 -4552.82 -135.422 -107.87 -135.422 -4595.05 24.4517 -107.87 24.4517 -4239.98 GPRESSURE: 1460 -4533.02 -143.949 -106.083 -146.539 -4598.9 23.2645 -106.43 29.1338 -4238.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 2546.9289 3609.3768 5608.9177 11.2308 -89502.1593 1887.4754 0.0000 0.0000 0.0000 -75838.2296 0.0000 -75838.2296 -75838.2296 0.0000 -4462.6134 -4456.8824 329585.6008 -4462.6134 -4456.8824 LINE MINIMIZER BRACKET: DX 0.000650014 0.00130003 DU -1.17799 14.9119 DUDX -6362.95 2597.65 20505.7 PRESSURE: 1461 -4554.82 -126.096 -104.312 -126.096 -4613.87 23.6753 -104.312 23.6753 -4245.05 GPRESSURE: 1461 -4543.44 -132.841 -101.899 -130.138 -4613.32 23.5451 -103.258 28.7441 -4237.31 ENERGY: 1461 2531.2310 3602.9082 5608.9703 10.9233 -89490.1698 1882.7532 0.0000 0.0000 0.0000 -75853.3838 0.0000 -75853.3838 -75853.3838 0.0000 -4471.2455 -4464.6878 329585.6008 -4471.2455 -4464.6878 LINE MINIMIZER BRACKET: DX 0.000458569 0.000191445 DU -1.42025 0.242262 DUDX -6362.95 -40.7021 2597.65 PRESSURE: 1462 -4554.72 -126.211 -104.351 -126.211 -4613.58 23.6809 -104.351 23.6809 -4244.92 GPRESSURE: 1462 -4543.29 -132.98 -101.947 -130.344 -4613.14 23.5363 -103.293 28.7436 -4237.33 ENERGY: 1462 2531.3035 3602.9424 5608.9677 10.9251 -89490.3269 1882.8005 0.0000 0.0000 0.0000 -75853.3877 0.0000 -75853.3877 -75853.3877 0.0000 -4471.0732 -4464.5860 329585.6008 -4471.0732 -4464.5860 LINE MINIMIZER BRACKET: DX 1.91445e-05 0.000172301 DU -0.00394357 0.246205 DUDX -40.7021 223.166 2597.65 PRESSURE: 1463 -4554.74 -126.184 -104.336 -126.184 -4613.66 23.6856 -104.336 23.6856 -4244.96 GPRESSURE: 1463 -4543.32 -132.947 -101.93 -130.293 -4613.2 23.5447 -103.28 28.7499 -4237.32 ENERGY: 1463 2531.2843 3602.9334 5608.9684 10.9246 -89490.2873 1882.7882 0.0000 0.0000 0.0000 -75853.3884 0.0000 -75853.3884 -75853.3884 0.0000 -4471.1192 -4464.6134 329585.6008 -4471.1192 -4464.6134 LINE MINIMIZER BRACKET: DX 1.41668e-05 4.97769e-06 DU -0.00464192 0.000698348 DUDX -40.7021 154.532 223.166 PRESSURE: 1464 -4554.75 -126.171 -104.332 -126.171 -4613.7 23.6815 -104.332 23.6815 -4244.97 GPRESSURE: 1464 -4543.34 -132.931 -101.925 -130.269 -4613.22 23.5424 -103.276 28.7469 -4237.32 ENERGY: 1464 2531.2757 3602.9293 5608.9687 10.9244 -89490.2679 1882.7826 0.0000 0.0000 0.0000 -75853.3872 0.0000 -75853.3872 -75853.3872 0.0000 -4471.1388 -4464.6246 329585.6008 -4471.1388 -4464.6246 LINE MINIMIZER BRACKET: DX 2.27008e-06 4.97769e-06 DU -0.00117359 0.000698348 DUDX 123.242 154.532 223.166 PRESSURE: 1465 -4554.74 -126.184 -104.336 -126.184 -4613.66 23.6856 -104.336 23.6856 -4244.96 GPRESSURE: 1465 -4543.32 -132.947 -101.93 -130.293 -4613.2 23.5447 -103.28 28.7499 -4237.32 ENERGY: 1465 2531.2843 3602.9334 5608.9684 10.9246 -89490.2873 1882.7882 0.0000 0.0000 0.0000 -75853.3884 0.0000 -75853.3884 -75853.3884 0.0000 -4471.1192 -4464.6134 329585.6008 -4471.1192 -4464.6134 LINE MINIMIZER REDUCING GRADIENT FROM 14827.9 TO 14.8279 PRESSURE: 1466 -4541.43 -121.157 -104.517 -121.157 -4603.54 25.7766 -104.517 25.7766 -4231.64 GPRESSURE: 1466 -4534.91 -125.485 -104.103 -124.218 -4608.94 24.0179 -105.483 28.8677 -4230.41 ENERGY: 1466 2529.9364 3602.5717 5608.6965 10.9182 -89496.3030 1884.3718 0.0000 0.0000 0.0000 -75859.8083 0.0000 -75859.8083 -75859.8083 0.0000 -4458.8707 -4458.0849 329585.6008 -4458.8707 -4458.0849 PRESSURE: 1467 -4529.93 -116.309 -104.761 -116.309 -4595.3 27.9675 -104.761 27.9675 -4220.15 GPRESSURE: 1467 -4526.72 -118.195 -106.303 -118.313 -4604.9 24.6178 -107.721 29.1298 -4223.75 ENERGY: 1467 2532.4677 3603.4943 5608.4848 11.0177 -89502.3281 1886.3110 0.0000 0.0000 0.0000 -75860.5525 0.0000 -75860.5525 -75860.5525 0.0000 -4448.4611 -4451.7890 329585.6008 -4448.4611 -4451.7890 PRESSURE: 1468 -4512.26 -107.161 -105.031 -107.161 -4584.45 32.2907 -105.031 32.2907 -4202.43 GPRESSURE: 1468 -4510.96 -104.136 -110.382 -107.024 -4597.36 25.8436 -111.886 29.7166 -4211.03 ENERGY: 1468 2549.1633 3609.1884 5608.2427 11.5340 -89514.3095 1891.2518 0.0000 0.0000 0.0000 -75844.9293 0.0000 -75844.9293 -75844.9293 0.0000 -4433.0488 -4439.7835 329585.6008 -4433.0488 -4439.7835 LINE MINIMIZER BRACKET: DX 0.000620467 0.00124093 DU -0.744214 15.6233 DUDX -5687.7 3446.83 21705.7 PRESSURE: 1469 -4533.94 -118.096 -104.684 -118.096 -4598.09 27.1188 -104.684 27.1188 -4224.17 GPRESSURE: 1469 -4529.68 -120.887 -105.504 -120.493 -4606.33 24.3557 -106.908 28.9934 -4226.16 ENERGY: 1469 2531.0763 3603.0024 5608.5563 10.9684 -89500.0570 1885.5503 0.0000 0.0000 0.0000 -75860.9033 0.0000 -75860.9033 -75860.9033 0.0000 -4452.0665 -4454.0571 329585.6008 -4452.0665 -4454.0571 LINE MINIMIZER BRACKET: DX 0.000390321 0.000230147 DU -1.09499 0.350777 DUDX -5687.7 59.2639 3446.83 PRESSURE: 1470 -4534.65 -118.393 -104.671 -118.393 -4598.59 26.9911 -104.671 26.9911 -4224.88 GPRESSURE: 1470 -4530.19 -121.338 -105.369 -120.858 -4606.57 24.3269 -106.771 28.9862 -4226.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 2530.8933 3602.9364 5608.5692 10.9615 -89499.6756 1885.4261 0.0000 0.0000 0.0000 -75860.8890 0.0000 -75860.8890 -75860.8890 0.0000 -4452.7073 -4454.4487 329585.6008 -4452.7073 -4454.4487 LINE MINIMIZER BRACKET: DX 3.90321e-05 0.000230147 DU -0.0143244 0.350777 DUDX -515.395 59.2639 3446.83 PRESSURE: 1471 -4534.01 -118.128 -104.683 -118.128 -4598.14 27.1034 -104.683 27.1034 -4224.25 GPRESSURE: 1471 -4529.74 -120.934 -105.491 -120.531 -4606.35 24.3501 -106.894 28.99 -4226.21 ENERGY: 1471 2531.0573 3602.9955 5608.5576 10.9677 -89500.0219 1885.5378 0.0000 0.0000 0.0000 -75860.9059 0.0000 -75860.9059 -75860.9059 0.0000 -4452.1339 -4454.1000 329585.6008 -4452.1339 -4454.1000 LINE MINIMIZER BRACKET: DX 3.51289e-05 3.90321e-06 DU -0.0169548 0.00263039 DUDX -515.395 1.78861 59.2639 LINE MINIMIZER REDUCING GRADIENT FROM 13638.8 TO 13.6388 PRESSURE: 1472 -4538.22 -121.164 -105.42 -121.164 -4599.21 31.5619 -105.42 31.5619 -4215.69 GPRESSURE: 1472 -4537.39 -121.526 -107.438 -121.037 -4606.71 29.3026 -109.24 32.9599 -4220.2 ENERGY: 1472 2530.5333 3602.6072 5608.2412 10.9042 -89506.2042 1886.8757 0.0000 0.0000 0.0000 -75867.0427 0.0000 -75867.0427 -75867.0427 0.0000 -4451.0420 -4454.7673 329585.6008 -4451.0420 -4454.7673 PRESSURE: 1473 -4543.88 -124.205 -106.223 -124.205 -4601.7 36.1031 -106.223 36.1031 -4208.72 GPRESSURE: 1473 -4545.09 -122.108 -109.437 -121.53 -4606.98 34.3366 -111.647 37.0027 -4214.37 ENERGY: 1473 2533.1502 3603.4788 5607.9699 10.9037 -89512.2714 1888.5049 0.0000 0.0000 0.0000 -75868.2639 0.0000 -75868.2639 -75868.2639 0.0000 -4451.4352 -4455.4816 329585.6008 -4451.4352 -4455.4816 PRESSURE: 1474 -4560.42 -130.615 -107.853 -130.615 -4611.67 45.6076 -107.853 45.6076 -4199.57 GPRESSURE: 1474 -4561.47 -123.578 -113.411 -122.814 -4607.97 44.8298 -116.459 45.4746 -4203.29 ENERGY: 1474 2547.8357 3608.9935 5607.5639 11.0999 -89524.5189 1892.6345 0.0000 0.0000 0.0000 -75856.3914 0.0000 -75856.3914 -75856.3914 0.0000 -4457.2184 -4457.5785 329585.6008 -4457.2184 -4457.5785 LINE MINIMIZER BRACKET: DX 0.000618553 0.00123711 DU -1.2212 11.8725 DUDX -5907.9 1833.4 17352.3 PRESSURE: 1475 -4542.36 -123.481 -106.004 -123.481 -4600.94 35.0135 -106.004 35.0135 -4210.22 GPRESSURE: 1475 -4543.21 -121.974 -108.932 -121.42 -4606.89 33.1275 -111.043 36.0352 -4215.72 ENERGY: 1475 2532.2327 3603.1539 5608.0311 10.8979 -89510.7953 1888.0861 0.0000 0.0000 0.0000 -75868.3936 0.0000 -75868.3936 -75868.3936 0.0000 -4451.1742 -4455.2744 329585.6008 -4451.1742 -4455.2744 LINE MINIMIZER BRACKET: DX 0.000469636 0.000148917 DU -1.35087 0.129674 DUDX -5907.9 -31.3306 1833.4 PRESSURE: 1476 -4542.51 -123.548 -106.026 -123.548 -4601.02 35.1177 -106.026 35.1177 -4210.06 GPRESSURE: 1476 -4543.4 -121.983 -108.982 -121.426 -4606.9 33.2435 -111.104 36.1266 -4215.58 ENERGY: 1476 2532.3163 3603.1831 5608.0249 10.8984 -89510.9427 1888.1272 0.0000 0.0000 0.0000 -75868.3930 0.0000 -75868.3930 -75868.3930 0.0000 -4451.1959 -4455.2945 329585.6008 -4451.1959 -4455.2945 LINE MINIMIZER BRACKET: DX 0.000469636 1.48917e-05 DU -1.35087 0.00061294 DUDX -5907.9 -31.3306 155.092 PRESSURE: 1477 -4542.4 -123.493 -106.008 -123.493 -4600.96 35.037 -106.008 35.037 -4210.19 GPRESSURE: 1477 -4543.26 -121.974 -108.942 -121.419 -4606.9 33.1539 -111.055 36.056 -4215.69 ENERGY: 1477 2532.2506 3603.1601 5608.0298 10.8980 -89510.8302 1888.0949 0.0000 0.0000 0.0000 -75868.3967 0.0000 -75868.3967 -75868.3967 0.0000 -4451.1824 -4455.2821 329585.6008 -4451.1824 -4455.2821 LINE MINIMIZER BRACKET: DX 3.21812e-06 1.16736e-05 DU -0.00309867 0.00371161 DUDX -31.3306 8.95608 155.092 LINE MINIMIZER REDUCING GRADIENT FROM 13591.7 TO 13.5917 PRESSURE: 1478 -4544.94 -125.68 -107.262 -125.68 -4600.62 36.6612 -107.262 36.6612 -4204.4 GPRESSURE: 1478 -4544.74 -124.012 -109.498 -123.778 -4601.99 34.5029 -112.426 37.2787 -4208.44 ENERGY: 1478 2531.4035 3602.5653 5607.7902 10.7518 -89515.7109 1889.1157 0.0000 0.0000 0.0000 -75874.0845 0.0000 -75874.0845 -75874.0845 0.0000 -4449.9852 -4451.7252 329585.6008 -4449.9852 -4451.7252 PRESSURE: 1479 -4549.14 -128.025 -108.445 -128.025 -4601.72 38.2264 -108.445 38.2264 -4200.27 GPRESSURE: 1479 -4546.49 -126.184 -109.951 -126.278 -4597.1 35.8514 -113.697 38.4813 -4201.39 ENERGY: 1479 2533.7066 3603.1391 5607.6015 10.6588 -89520.5595 1890.3951 0.0000 0.0000 0.0000 -75875.0585 0.0000 -75875.0585 -75875.0585 0.0000 -4450.3754 -4448.3269 329585.6008 -4450.3754 -4448.3269 PRESSURE: 1480 -4562.55 -133.053 -110.749 -133.053 -4608.74 41.4237 -110.749 41.4237 -4197.37 GPRESSURE: 1480 -4550.82 -130.805 -110.711 -131.551 -4587.75 38.7631 -116.082 41.0966 -4188.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 2547.7801 3607.7857 5607.3784 10.6340 -89530.4128 1893.7258 0.0000 0.0000 0.0000 -75863.1088 0.0000 -75863.1088 -75863.1088 0.0000 -4456.2210 -4442.3044 329585.6008 -4456.2210 -4442.3044 LINE MINIMIZER BRACKET: DX 0.000588582 0.00117716 DU -0.973939 11.9497 DUDX -5661.14 2272.52 18153 PRESSURE: 1481 -4547.77 -127.333 -108.106 -127.333 -4601.28 37.7758 -108.106 37.7758 -4201.29 GPRESSURE: 1481 -4545.98 -125.547 -109.825 -125.544 -4598.54 35.4577 -113.335 38.1322 -4203.4 ENERGY: 1481 2532.7162 3602.8530 5607.6509 10.6802 -89519.1732 1889.9984 0.0000 0.0000 0.0000 -75875.2746 0.0000 -75875.2746 -75875.2746 0.0000 -4450.1146 -4449.3091 329585.6008 -4450.1146 -4449.3091 LINE MINIMIZER BRACKET: DX 0.000418289 0.000170293 DU -1.19007 0.216131 DUDX -5661.14 -23.2834 2272.52 PRESSURE: 1482 -4547.9 -127.395 -108.142 -127.395 -4601.32 37.8184 -108.142 37.8184 -4201.18 GPRESSURE: 1482 -4546.03 -125.603 -109.841 -125.61 -4598.4 35.4944 -113.374 38.1643 -4203.2 ENERGY: 1482 2532.8033 3602.8772 5607.6457 10.6778 -89519.3102 1890.0371 0.0000 0.0000 0.0000 -75875.2690 0.0000 -75875.2690 -75875.2690 0.0000 -4450.1326 -4449.2085 329585.6008 -4450.1326 -4449.2085 LINE MINIMIZER BRACKET: DX 0.000418289 1.70293e-05 DU -1.19007 0.00562676 DUDX -5661.14 -23.2834 206.322 PRESSURE: 1483 -4547.79 -127.341 -108.11 -127.341 -4601.29 37.7831 -108.11 37.7831 -4201.28 GPRESSURE: 1483 -4545.98 -125.554 -109.827 -125.552 -4598.53 35.4642 -113.339 38.1383 -4203.38 ENERGY: 1483 2532.7248 3602.8554 5607.6503 10.6799 -89519.1868 1890.0022 0.0000 0.0000 0.0000 -75875.2741 0.0000 -75875.2741 -75875.2741 0.0000 -4450.1163 -4449.2990 329585.6008 -4450.1163 -4449.2990 LINE MINIMIZER BRACKET: DX 0.000418289 1.70293e-06 DU -1.19007 0.000467299 DUDX -5661.14 -23.2834 -0.338517 PRESSURE: 1484 -4547.77 -127.333 -108.106 -127.333 -4601.28 37.7758 -108.106 37.7758 -4201.29 GPRESSURE: 1484 -4545.98 -125.547 -109.825 -125.544 -4598.54 35.4577 -113.335 38.1322 -4203.4 ENERGY: 1484 2532.7162 3602.8530 5607.6509 10.6802 -89519.1732 1889.9984 0.0000 0.0000 0.0000 -75875.2746 0.0000 -75875.2746 -75875.2746 0.0000 -4450.1146 -4449.3091 329585.6008 -4450.1146 -4449.3091 LINE MINIMIZER REDUCING GRADIENT FROM 11424.4 TO 11.4244 PRESSURE: 1485 -4552.22 -125.719 -108.591 -125.719 -4609.62 43.3896 -108.591 43.3896 -4207.5 GPRESSURE: 1485 -4552.71 -124.263 -109.188 -125.034 -4606.08 39.2467 -112.55 41.7465 -4210.28 ENERGY: 1485 2531.5399 3601.8070 5607.4314 10.5755 -89523.4701 1891.5913 0.0000 0.0000 0.0000 -75880.5251 0.0000 -75880.5251 -75880.5251 0.0000 -4456.4458 -4456.3558 329585.6008 -4456.4458 -4456.3558 PRESSURE: 1486 -4558.12 -124.148 -109.086 -124.148 -4619.36 49.0469 -109.086 49.0469 -4215.13 GPRESSURE: 1486 -4559.66 -123.022 -108.536 -124.561 -4613.85 43.1137 -111.764 45.4464 -4217.37 ENERGY: 1486 2532.6219 3601.6690 5607.2484 10.5170 -89527.8688 1893.4002 0.0000 0.0000 0.0000 -75882.4123 0.0000 -75882.4123 -75882.4123 0.0000 -4464.2009 -4463.6261 329585.6008 -4464.2009 -4463.6261 PRESSURE: 1487 -4574.3 -121.003 -110.037 -121.003 -4642.45 60.2204 -110.037 60.2204 -4234.28 GPRESSURE: 1487 -4574.3 -120.53 -107.131 -123.615 -4629.47 50.8147 -110.116 52.833 -4231.84 ENERGY: 1487 2541.5580 3604.1177 5606.9925 10.5396 -89536.7083 1897.6654 0.0000 0.0000 0.0000 -75875.8350 0.0000 -75875.8350 -75875.8350 0.0000 -4483.6751 -4478.5380 329585.6008 -4483.6751 -4478.5380 LINE MINIMIZER BRACKET: DX 0.000613043 0.00122609 DU -1.88727 6.57733 DUDX -5811.08 -198.494 11027.7 PRESSURE: 1488 -4559.5 -123.837 -109.208 -123.837 -4621.43 50.1558 -109.208 50.1558 -4216.8 GPRESSURE: 1488 -4561.11 -122.777 -108.426 -124.471 -4615.39 43.8691 -111.627 46.1678 -4218.79 ENERGY: 1488 2533.1092 3601.7503 5607.2162 10.5108 -89528.7506 1893.7879 0.0000 0.0000 0.0000 -75882.3761 0.0000 -75882.3761 -75882.3761 0.0000 -4465.9108 -4465.0948 329585.6008 -4465.9108 -4465.0948 LINE MINIMIZER BRACKET: DX 0.000613043 0.000122609 DU -1.88727 0.0362507 DUDX -5811.08 -198.494 923.957 PRESSURE: 1489 -4558.4 -124.082 -109.115 -124.082 -4619.76 49.2789 -109.115 49.2789 -4215.47 GPRESSURE: 1489 -4559.96 -122.969 -108.519 -124.54 -4614.16 43.2743 -111.741 45.6008 -4217.65 ENERGY: 1489 2532.7125 3601.6824 5607.2418 10.5156 -89528.0481 1893.4774 0.0000 0.0000 0.0000 -75882.4183 0.0000 -75882.4183 -75882.4183 0.0000 -4464.5426 -4463.9234 329585.6008 -4464.5426 -4463.9234 LINE MINIMIZER BRACKET: DX 2.46249e-05 9.79836e-05 DU -0.00597819 0.0422288 DUDX -198.494 26.9182 923.957 PRESSURE: 1490 -4558.36 -124.089 -109.109 -124.089 -4619.72 49.2564 -109.109 49.2564 -4215.43 GPRESSURE: 1490 -4559.92 -122.975 -108.517 -124.542 -4614.12 43.259 -111.74 45.5863 -4217.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 2532.7033 3601.6810 5607.2425 10.5157 -89528.0271 1893.4697 0.0000 0.0000 0.0000 -75882.4149 0.0000 -75882.4149 -75882.4149 0.0000 -4464.5048 -4463.8903 329585.6008 -4464.5048 -4463.8903 LINE MINIMIZER BRACKET: DX 2.46249e-06 9.79836e-05 DU -0.00337651 0.0422288 DUDX 4.37565 26.9182 923.957 PRESSURE: 1491 -4558.4 -124.082 -109.115 -124.082 -4619.76 49.2789 -109.115 49.2789 -4215.47 GPRESSURE: 1491 -4559.96 -122.969 -108.519 -124.54 -4614.16 43.2743 -111.741 45.6008 -4217.65 ENERGY: 1491 2532.7125 3601.6824 5607.2418 10.5156 -89528.0481 1893.4774 0.0000 0.0000 0.0000 -75882.4183 0.0000 -75882.4183 -75882.4183 0.0000 -4464.5426 -4463.9234 329585.6008 -4464.5426 -4463.9234 LINE MINIMIZER REDUCING GRADIENT FROM 11009.5 TO 11.0095 PRESSURE: 1492 -4555.98 -126.893 -110.279 -126.893 -4621.14 50.3066 -110.279 50.3066 -4218.67 GPRESSURE: 1492 -4559.14 -124.012 -109.164 -126.881 -4615.62 43.7002 -111.059 45.3101 -4219.23 ENERGY: 1492 2531.8602 3600.5582 5606.9721 10.4913 -89531.3271 1893.9935 0.0000 0.0000 0.0000 -75887.4518 0.0000 -75887.4518 -75887.4518 0.0000 -4465.2634 -4464.6648 329585.6008 -4465.2634 -4464.6648 PRESSURE: 1493 -4554.75 -129.665 -111.41 -129.665 -4623.77 51.3905 -111.41 51.3905 -4223.28 GPRESSURE: 1493 -4558.4 -125.02 -109.799 -129.194 -4617.24 44.1461 -110.364 45.0536 -4221.09 ENERGY: 1493 2532.8629 3600.2440 5606.7500 10.5140 -89534.6886 1894.7019 0.0000 0.0000 0.0000 -75889.6158 0.0000 -75889.6158 -75889.6158 0.0000 -4467.2671 -4465.5764 329585.6008 -4467.2671 -4465.5764 PRESSURE: 1494 -4555.76 -135.272 -113.703 -135.272 -4632.49 53.7955 -113.703 53.7955 -4236.1 GPRESSURE: 1494 -4557.04 -127.126 -111.152 -133.903 -4620.58 45.2051 -109.07 44.7123 -4225.07 ENERGY: 1494 2540.4304 3602.0433 5606.4490 10.6998 -89541.3656 1896.6943 0.0000 0.0000 0.0000 -75885.0489 0.0000 -75885.0489 -75885.0489 0.0000 -4474.7812 -4467.5616 329585.6008 -4474.7812 -4467.5616 LINE MINIMIZER BRACKET: DX 0.000588579 0.00117716 DU -2.164 4.56686 DUDX -6046.31 -1086.65 8827.14 PRESSURE: 1495 -4554.63 -130.309 -111.668 -130.309 -4624.49 51.6462 -111.668 51.6462 -4224.4 GPRESSURE: 1495 -4558.24 -125.279 -109.951 -129.739 -4617.59 44.259 -110.226 45.0126 -4221.46 ENERGY: 1495 2533.3296 3600.2832 5606.7077 10.5252 -89535.4052 1894.8825 0.0000 0.0000 0.0000 -75889.6770 0.0000 -75889.6770 -75889.6770 0.0000 -4467.8416 -4465.7633 329585.6008 -4467.8416 -4465.7633 LINE MINIMIZER BRACKET: DX 0.000128786 0.00104837 DU -0.0612285 4.62809 DUDX -1086.65 -1.72181 8827.14 LINE MINIMIZER REDUCING GRADIENT FROM 11561.8 TO 11.5618 PRESSURE: 1496 -4566.6 -132.125 -109.856 -132.125 -4626.7 45.2077 -109.856 45.2077 -4231.37 GPRESSURE: 1496 -4564.22 -126.336 -107.836 -131.41 -4618.09 40.2516 -107.597 40.3245 -4222.51 ENERGY: 1496 2532.7126 3599.7216 5606.5444 10.5267 -89539.5399 1895.6875 0.0000 0.0000 0.0000 -75894.3471 0.0000 -75894.3471 -75894.3471 0.0000 -4474.8905 -4468.2705 329585.6008 -4474.8905 -4468.2705 PRESSURE: 1497 -4579.97 -133.971 -107.964 -133.971 -4630.26 38.8643 -107.964 38.8643 -4239.77 GPRESSURE: 1497 -4570.5 -127.406 -105.647 -133.11 -4618.83 36.3677 -104.897 35.7545 -4223.88 ENERGY: 1497 2534.3536 3600.0271 5606.4189 10.5691 -89543.7922 1896.6886 0.0000 0.0000 0.0000 -75895.7349 0.0000 -75895.7349 -75895.7349 0.0000 -4483.3352 -4471.0710 329585.6008 -4483.3352 -4471.0710 PRESSURE: 1498 -4610.14 -137.694 -104.087 -137.694 -4641.36 26.3301 -104.087 26.3301 -4260.44 GPRESSURE: 1498 -4583.2 -129.54 -101.187 -136.516 -4620.94 28.8266 -99.4197 26.8117 -4227.2 ENERGY: 1498 2544.4121 3603.2399 5606.2805 10.7760 -89552.2844 1899.2791 0.0000 0.0000 0.0000 -75888.2968 0.0000 -75888.2968 -75888.2968 0.0000 -4503.9834 -4477.1147 329585.6008 -4503.9834 -4477.1147 LINE MINIMIZER BRACKET: DX 0.000552289 0.00110458 DU -1.38774 7.4381 DUDX -5477.12 607.426 12781.2 PRESSURE: 1499 -4578.59 -133.772 -108.142 -133.772 -4629.85 39.505 -108.142 39.505 -4238.88 GPRESSURE: 1499 -4569.88 -127.285 -105.854 -132.926 -4618.75 36.7619 -105.156 36.2172 -4223.74 ENERGY: 1499 2534.0879 3599.9576 5606.4298 10.5630 -89543.3726 1896.5796 0.0000 0.0000 0.0000 -75895.7548 0.0000 -75895.7548 -75895.7548 0.0000 -4482.4407 -4470.7910 329585.6008 -4482.4407 -4470.7910 LINE MINIMIZER BRACKET: DX 0.00049706 5.52289e-05 DU -1.40764 0.0198974 DUDX -5477.12 -0.980245 607.426 LINE MINIMIZER REDUCING GRADIENT FROM 11346.5 TO 11.3465 PRESSURE: 1500 -4570.03 -130.488 -112.278 -130.488 -4625.22 34.2158 -112.278 34.2158 -4232.86 GPRESSURE: 1500 -4557.46 -125.01 -109.63 -130.672 -4615.98 35.0188 -108.301 34.1697 -4217.6 TIMING: 1500 CPU: 15.2434, 0.00967348/step Wall: 15.2434, 0.0096735/step, 0.00671771 hours remaining, 3622.347656 MB of memory 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 2533.5689 3598.7951 5606.1971 10.5823 -89546.6688 1897.2369 0.0000 0.0000 0.0000 -75900.2884 0.0000 -75900.2884 -75900.2884 0.0000 -4476.0375 -4463.6790 329585.6008 -4476.0375 -4463.6790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.009 seconds, 3622.348 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4562.58 -127.264 -116.263 -127.264 -4621.77 28.9659 -116.263 28.9659 -4228.15 GPRESSURE: 1501 -4545.08 -122.79 -113.263 -128.477 -4613.34 33.3317 -111.3 32.1665 -4211.74 ENERGY: 1501 2535.1964 3598.4516 5606.0007 10.6498 -89549.9764 1898.0815 0.0000 0.0000 0.0000 -75901.5965 0.0000 -75901.5965 -75901.5965 0.0000 -4470.8354 -4456.7203 329585.6008 -4470.8354 -4456.7203 PRESSURE: 1502 -4551.81 -120.941 -124.127 -120.941 -4618.37 18.4559 -124.127 18.4559 -4222.51 GPRESSURE: 1502 -4521.28 -118.462 -120.45 -124.214 -4608.41 29.9984 -117.227 28.191 -4200.68 ENERGY: 1502 2544.8957 3600.2200 5605.7171 10.9297 -89556.7916 1900.3326 0.0000 0.0000 0.0000 -75894.6964 0.0000 -75894.6964 -75894.6964 0.0000 -4464.2297 -4443.4567 329585.6008 -4464.2297 -4443.4567 LINE MINIMIZER BRACKET: DX 0.000539648 0.0010793 DU -1.3081 6.90008 DUDX -5425.49 497.469 12352.9 PRESSURE: 1503 -4563.25 -127.581 -115.861 -127.581 -4622.07 29.4955 -115.861 29.4955 -4228.54 GPRESSURE: 1503 -4546.29 -123.008 -112.897 -128.692 -4613.6 33.504 -110.995 32.3714 -4212.29 ENERGY: 1503 2534.9370 3598.4491 5606.0187 10.6409 -89549.6346 1897.9886 0.0000 0.0000 0.0000 -75901.6003 0.0000 -75901.6003 -75901.6003 0.0000 -4471.2892 -4457.3966 329585.6008 -4471.2892 -4457.3966 LINE MINIMIZER BRACKET: DX 0.000485683 5.39648e-05 DU -1.31192 0.00382187 DUDX -5425.49 -94.8563 497.469 PRESSURE: 1504 -4563.06 -127.478 -115.986 -127.478 -4621.99 29.3446 -115.986 29.3446 -4228.43 GPRESSURE: 1504 -4545.95 -122.934 -113.012 -128.619 -4613.53 33.4556 -111.092 32.3133 -4212.14 ENERGY: 1504 2535.0091 3598.4489 5606.0135 10.6434 -89549.7345 1898.0150 0.0000 0.0000 0.0000 -75901.6046 0.0000 -75901.6046 -75901.6046 0.0000 -4471.1605 -4457.2054 329585.6008 -4471.1605 -4457.2054 LINE MINIMIZER BRACKET: DX 1.54483e-05 3.85164e-05 DU -0.00423424 0.00805611 DUDX -94.8563 74.7197 497.469 PRESSURE: 1505 -4563.09 -127.49 -115.971 -127.49 -4622 29.3624 -115.971 29.3624 -4228.44 GPRESSURE: 1505 -4545.99 -122.943 -112.998 -128.627 -4613.53 33.4624 -111.081 32.3212 -4212.16 ENERGY: 1505 2535.0013 3598.4489 5606.0141 10.6431 -89549.7254 1898.0122 0.0000 0.0000 0.0000 -75901.6059 0.0000 -75901.6059 -75901.6059 0.0000 -4471.1762 -4457.2277 329585.6008 -4471.1762 -4457.2277 LINE MINIMIZER BRACKET: DX 1.37937e-05 1.65462e-06 DU -0.00554515 0.00131091 DUDX -94.8563 56.5717 74.7197 PRESSURE: 1506 -4563.11 -127.502 -115.958 -127.502 -4622.01 29.3797 -115.958 29.3797 -4228.45 GPRESSURE: 1506 -4546.02 -122.952 -112.986 -128.636 -4613.55 33.4705 -111.07 32.3301 -4212.17 ENERGY: 1506 2534.9948 3598.4489 5606.0145 10.6429 -89549.7182 1898.0098 0.0000 0.0000 0.0000 -75901.6073 0.0000 -75901.6073 -75901.6073 0.0000 -4471.1896 -4457.2468 329585.6008 -4471.1896 -4457.2468 LINE MINIMIZER BRACKET: DX 1.24144e-05 1.37937e-06 DU -0.00693241 0.00138726 DUDX -94.8563 41.4123 56.5717 PRESSURE: 1507 -4563.12 -127.515 -115.95 -127.515 -4622.02 29.3914 -115.95 29.3914 -4228.46 GPRESSURE: 1507 -4546.05 -122.962 -112.979 -128.646 -4613.56 33.4738 -111.064 32.3343 -4212.18 ENERGY: 1507 2534.9890 3598.4489 5606.0149 10.6427 -89549.7122 1898.0077 0.0000 0.0000 0.0000 -75901.6090 0.0000 -75901.6090 -75901.6090 0.0000 -4471.2022 -4457.2646 329585.6008 -4471.2022 -4457.2646 LINE MINIMIZER BRACKET: DX 1.11729e-05 1.24144e-06 DU -0.00863936 0.00170695 DUDX -94.8563 27.7747 41.4123 PRESSURE: 1508 -4563.14 -127.523 -115.942 -127.523 -4622.03 29.4027 -115.942 29.4027 -4228.47 GPRESSURE: 1508 -4546.08 -122.969 -112.972 -128.653 -4613.56 33.4776 -111.058 32.3391 -4212.19 ENERGY: 1508 2534.9837 3598.4489 5606.0153 10.6425 -89549.7042 1898.0058 0.0000 0.0000 0.0000 -75901.6080 0.0000 -75901.6080 -75901.6080 0.0000 -4471.2107 -4457.2776 329585.6008 -4471.2107 -4457.2776 LINE MINIMIZER BRACKET: DX 1.11729e-06 1.24144e-06 DU -0.00101187 0.00170695 DUDX 15.5167 27.7747 41.4123 PRESSURE: 1509 -4563.12 -127.515 -115.95 -127.515 -4622.02 29.3914 -115.95 29.3914 -4228.46 GPRESSURE: 1509 -4546.05 -122.962 -112.979 -128.646 -4613.56 33.4738 -111.064 32.3343 -4212.18 ENERGY: 1509 2534.9890 3598.4489 5606.0149 10.6427 -89549.7121 1898.0077 0.0000 0.0000 0.0000 -75901.6090 0.0000 -75901.6090 -75901.6090 0.0000 -4471.2022 -4457.2646 329585.6008 -4471.2022 -4457.2646 LINE MINIMIZER REDUCING GRADIENT FROM 9914.26 TO 9.91426 PRESSURE: 1510 -4563.27 -130.986 -114.882 -130.986 -4616.73 28.7513 -114.882 28.7513 -4224.03 GPRESSURE: 1510 -4552.26 -127.068 -111.619 -132.359 -4614.96 32.2397 -109.742 32.5885 -4211.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 2533.6728 3598.4542 5605.8212 10.7100 -89552.8530 1898.4132 0.0000 0.0000 0.0000 -75905.7817 0.0000 -75905.7817 -75905.7817 0.0000 -4468.0094 -4459.5924 329585.6008 -4468.0094 -4459.5924 PRESSURE: 1511 -4564.46 -134.484 -113.907 -134.484 -4612.57 28.1048 -113.907 28.1048 -4220.68 GPRESSURE: 1511 -4558.59 -131.225 -110.339 -136.122 -4616.63 31.0109 -108.496 32.8464 -4211.11 ENERGY: 1511 2534.1751 3599.1357 5605.6560 10.8040 -89556.0852 1898.9757 0.0000 0.0000 0.0000 -75907.3386 0.0000 -75907.3386 -75907.3386 0.0000 -4465.9041 -4462.1079 329585.6008 -4465.9041 -4462.1079 PRESSURE: 1512 -4569.79 -141.484 -111.925 -141.484 -4607.26 26.9771 -111.925 26.9771 -4216.87 GPRESSURE: 1512 -4571.47 -139.599 -107.703 -143.708 -4620.34 28.7499 -105.925 33.5565 -4210.33 ENERGY: 1512 2540.6315 3602.5288 5605.4118 11.0726 -89562.5523 1900.5726 0.0000 0.0000 0.0000 -75902.3349 0.0000 -75902.3349 -75902.3349 0.0000 -4464.6383 -4467.3790 329585.6008 -4464.6383 -4467.3790 LINE MINIMIZER BRACKET: DX 0.000554431 0.00110886 DU -1.55698 5.00371 DUDX -5098.44 -282.746 9348.87 PRESSURE: 1513 -4564.8 -135.195 -113.698 -135.195 -4611.85 27.9974 -113.698 27.9974 -4220.12 GPRESSURE: 1513 -4559.84 -132.071 -110.066 -136.887 -4616.97 30.7899 -108.229 32.9218 -4211.01 ENERGY: 1513 2534.4937 3599.3531 5605.6264 10.8260 -89556.7210 1899.1071 0.0000 0.0000 0.0000 -75907.3146 0.0000 -75907.3146 -75907.3146 0.0000 -4465.5883 -4462.6069 329585.6008 -4465.5883 -4462.6069 LINE MINIMIZER BRACKET: DX 0.000554431 0.000110886 DU -1.55698 0.0240932 DUDX -5098.44 -282.746 680.289 PRESSURE: 1514 -4564.54 -134.69 -113.851 -134.69 -4612.37 28.0703 -113.851 28.0703 -4220.51 GPRESSURE: 1514 -4558.93 -131.468 -110.265 -136.343 -4616.74 30.9448 -108.423 32.8642 -4211.07 ENERGY: 1514 2534.2578 3599.1944 5605.6476 10.8101 -89556.2603 1899.0122 0.0000 0.0000 0.0000 -75907.3382 0.0000 -75907.3382 -75907.3382 0.0000 -4465.8054 -4462.2429 329585.6008 -4465.8054 -4462.2429 LINE MINIMIZER BRACKET: DX 0.000554431 3.13511e-05 DU -1.55698 0.000490184 DUDX -5098.44 -282.746 -10.4567 PRESSURE: 1515 -4564.46 -134.484 -113.907 -134.484 -4612.57 28.1048 -113.907 28.1048 -4220.68 GPRESSURE: 1515 -4558.59 -131.225 -110.339 -136.122 -4616.63 31.0109 -108.495 32.8464 -4211.11 ENERGY: 1515 2534.1751 3599.1357 5605.6560 10.8040 -89556.0852 1898.9757 0.0000 0.0000 0.0000 -75907.3386 0.0000 -75907.3386 -75907.3386 0.0000 -4465.9041 -4462.1079 329585.6008 -4465.9041 -4462.1079 LINE MINIMIZER REDUCING GRADIENT FROM 9939.19 TO 9.93919 PRESSURE: 1516 -4552.21 -130.643 -114.271 -130.643 -4606.73 26.9887 -114.271 26.9887 -4218.68 GPRESSURE: 1516 -4552.54 -127.504 -112.028 -131.777 -4615.64 28.741 -111.042 31.3401 -4211.68 ENERGY: 1516 2532.7802 3599.0621 5605.4892 10.7896 -89559.1549 1899.4914 0.0000 0.0000 0.0000 -75911.5424 0.0000 -75911.5424 -75911.5424 0.0000 -4459.2061 -4459.9524 329585.6008 -4459.2061 -4459.9524 PRESSURE: 1517 -4540.96 -126.876 -114.712 -126.876 -4601.8 25.9635 -114.712 25.9635 -4217.68 GPRESSURE: 1517 -4546.66 -123.849 -113.802 -127.494 -4614.76 26.5589 -113.664 29.9173 -4212.45 ENERGY: 1517 2532.8927 3599.5720 5605.3489 10.7972 -89562.3064 1900.1453 0.0000 0.0000 0.0000 -75913.5503 0.0000 -75913.5503 -75913.5503 0.0000 -4453.4814 -4457.9577 329585.6008 -4453.4814 -4457.9577 PRESSURE: 1518 -4521.12 -119.551 -115.383 -119.551 -4594.54 23.8675 -115.383 23.8675 -4218.45 GPRESSURE: 1518 -4535.11 -116.712 -117.14 -119.12 -4613.2 22.1468 -118.688 27.0321 -4214.29 ENERGY: 1518 2537.6480 3602.3428 5605.1476 10.8790 -89568.6428 1901.8689 0.0000 0.0000 0.0000 -75910.7565 0.0000 -75910.7565 -75910.7565 0.0000 -4444.7027 -4454.2001 329585.6008 -4444.7027 -4454.2001 LINE MINIMIZER BRACKET: DX 0.000536648 0.0010733 DU -2.00782 2.79377 DUDX -5754.65 -1565.88 6826.41 PRESSURE: 1519 -4536.93 -125.471 -114.835 -125.471 -4600.17 25.5584 -114.835 25.5584 -4217.53 GPRESSURE: 1519 -4544.44 -122.482 -114.424 -125.893 -4614.43 25.7175 -114.605 29.3631 -4212.75 ENERGY: 1519 2533.3248 3599.9143 5605.3030 10.8058 -89563.4773 1900.4267 0.0000 0.0000 0.0000 -75913.7026 0.0000 -75913.7026 -75913.7026 0.0000 -4451.5427 -4457.2076 329585.6008 -4451.5427 -4457.2076 LINE MINIMIZER BRACKET: DX 0.000201572 0.000871724 DU -0.152365 2.94613 DUDX -1565.88 8.65271 6826.41 LINE MINIMIZER REDUCING GRADIENT FROM 11765.4 TO 11.7654 PRESSURE: 1520 -4544.58 -128.499 -109.924 -128.499 -4606.89 24.4261 -109.924 24.4261 -4211.88 GPRESSURE: 1520 -4552.09 -125.422 -111.379 -128.062 -4619.74 25.1377 -111.06 27.6849 -4210.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 2532.8309 3600.0725 5605.1253 10.7734 -89568.1413 1901.3804 0.0000 0.0000 0.0000 -75917.9587 0.0000 -75917.9587 -75917.9587 0.0000 -4454.4506 -4460.6801 329585.6008 -4454.4506 -4460.6801 PRESSURE: 1521 -4553.33 -131.541 -104.911 -131.541 -4614.75 23.2803 -104.911 23.2803 -4207.29 GPRESSURE: 1521 -4559.9 -128.373 -108.243 -130.246 -4625.28 24.5497 -107.42 25.9938 -4207.81 ENERGY: 1521 2534.0744 3600.8530 5604.9827 10.7893 -89572.8742 1902.4944 0.0000 0.0000 0.0000 -75919.6804 0.0000 -75919.6804 -75919.6804 0.0000 -4458.4596 -4464.3314 329585.6008 -4458.4596 -4464.3314 PRESSURE: 1522 -4573.85 -137.771 -94.9644 -137.771 -4633.36 21.0688 -94.9644 21.0688 -4201.48 GPRESSURE: 1522 -4575.68 -134.439 -102.072 -134.761 -4636.49 23.4489 -100.248 22.7091 -4203.63 ENERGY: 1522 2541.7793 3604.2797 5604.8039 10.9631 -89582.3637 1905.2056 0.0000 0.0000 0.0000 -75915.3321 0.0000 -75915.3321 -75915.3321 0.0000 -4469.5641 -4471.9324 329585.6008 -4469.5641 -4471.9324 LINE MINIMIZER BRACKET: DX 0.000472169 0.000944339 DU -1.7217 4.34833 DUDX -6321.32 -874.776 10030.8 PRESSURE: 1523 -4555.13 -132.167 -103.89 -132.167 -4616.38 23.0419 -103.89 23.0419 -4206.47 GPRESSURE: 1523 -4561.4 -128.981 -107.599 -130.702 -4626.33 24.4205 -106.675 25.6468 -4207.32 ENERGY: 1523 2534.5317 3601.0838 5604.9584 10.7982 -89573.7741 1902.7364 0.0000 0.0000 0.0000 -75919.6655 0.0000 -75919.6655 -75919.6655 0.0000 -4459.3290 -4465.0172 329585.6008 -4459.3290 -4465.0172 LINE MINIMIZER BRACKET: DX 0.000472169 9.44339e-05 DU -1.7217 0.0148389 DUDX -6321.32 -874.776 215.027 PRESSURE: 1524 -4554.06 -131.826 -104.488 -131.826 -4615.45 23.1804 -104.488 23.1804 -4206.95 GPRESSURE: 1524 -4560.51 -128.652 -107.98 -130.459 -4625.73 24.4961 -107.114 25.8484 -4207.62 ENERGY: 1524 2534.2597 3600.9478 5604.9723 10.7928 -89573.2535 1902.5962 0.0000 0.0000 0.0000 -75919.6847 0.0000 -75919.6847 -75919.6847 0.0000 -4458.8206 -4464.6191 329585.6008 -4458.8206 -4464.6191 LINE MINIMIZER BRACKET: DX 4.00269e-05 5.4407e-05 DU -0.00432251 0.0191614 DUDX -874.776 -412.85 215.027 PRESSURE: 1525 -4554.34 -131.923 -104.316 -131.923 -4615.7 23.1375 -104.316 23.1375 -4206.82 GPRESSURE: 1525 -4560.74 -128.745 -107.865 -130.53 -4625.9 24.4697 -106.985 25.7883 -4207.54 ENERGY: 1525 2534.3309 3600.9837 5604.9685 10.7942 -89573.3934 1902.6338 0.0000 0.0000 0.0000 -75919.6824 0.0000 -75919.6824 -75919.6824 0.0000 -4458.9558 -4464.7257 329585.6008 -4458.9558 -4464.7257 LINE MINIMIZER BRACKET: DX 4.00269e-05 1.46803e-05 DU -0.00432251 0.00233263 DUDX -874.776 -412.85 -243.434 PRESSURE: 1526 -4554.06 -131.826 -104.488 -131.826 -4615.45 23.1804 -104.488 23.1804 -4206.95 GPRESSURE: 1526 -4560.51 -128.652 -107.98 -130.459 -4625.73 24.4961 -107.114 25.8484 -4207.62 ENERGY: 1526 2534.2597 3600.9478 5604.9723 10.7928 -89573.2535 1902.5962 0.0000 0.0000 0.0000 -75919.6847 0.0000 -75919.6847 -75919.6847 0.0000 -4458.8206 -4464.6191 329585.6008 -4458.8206 -4464.6191 LINE MINIMIZER REDUCING GRADIENT FROM 10557.5 TO 10.5575 PRESSURE: 1527 -4552.44 -128.607 -104.505 -128.607 -4618.42 25.3049 -104.505 25.3049 -4207.07 GPRESSURE: 1527 -4556.66 -125.869 -108.128 -126.798 -4625.1 26.1599 -106.741 26.5978 -4210.21 ENERGY: 1527 2533.4621 3600.1491 5604.8065 10.8054 -89576.0657 1903.1406 0.0000 0.0000 0.0000 -75923.7020 0.0000 -75923.7020 -75923.7020 0.0000 -4459.3124 -4463.9887 329585.6008 -4459.3124 -4463.9887 PRESSURE: 1528 -4551.76 -125.336 -104.504 -125.336 -4622.31 27.4447 -104.504 27.4447 -4208.22 GPRESSURE: 1528 -4552.92 -123.066 -108.27 -123.107 -4624.56 27.8386 -106.36 27.365 -4213.02 ENERGY: 1528 2534.3159 3599.9631 5604.6718 10.8462 -89578.9186 1903.8168 0.0000 0.0000 0.0000 -75925.3047 0.0000 -75925.3047 -75925.3047 0.0000 -4460.7637 -4463.5017 329585.6008 -4460.7637 -4463.5017 PRESSURE: 1529 -4553.27 -118.889 -104.306 -118.889 -4632.86 31.7824 -104.306 31.7824 -4213.55 GPRESSURE: 1529 -4545.85 -117.642 -108.397 -115.9 -4623.86 31.264 -105.436 28.9973 -4219.21 ENERGY: 1529 2540.9862 3601.4259 5604.4960 11.0134 -89584.7607 1905.5678 0.0000 0.0000 0.0000 -75921.2715 0.0000 -75921.2715 -75921.2715 0.0000 -4466.5592 -4462.9734 329585.6008 -4466.5592 -4462.9734 LINE MINIMIZER BRACKET: DX 0.000497035 0.000994069 DU -1.6027 4.03329 DUDX -5672.76 -783.356 9010.76 PRESSURE: 1530 -4551.72 -124.667 -104.482 -124.667 -4623.17 27.8549 -104.482 27.8549 -4208.59 GPRESSURE: 1530 -4552.18 -122.493 -108.279 -122.357 -4624.45 28.1568 -106.264 27.5041 -4213.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 2534.6851 3599.9994 5604.6486 10.8577 -89579.4886 1903.9680 0.0000 0.0000 0.0000 -75925.3299 0.0000 -75925.3299 -75925.3299 0.0000 -4461.1627 -4463.4149 329585.6008 -4461.1627 -4463.4149 LINE MINIMIZER BRACKET: DX 9.94069e-05 0.000894662 DU -0.0251367 4.05843 DUDX -783.356 195.07 9010.76 PRESSURE: 1531 -4551.75 -124.821 -104.477 -124.821 -4622.97 27.7547 -104.477 27.7547 -4208.5 GPRESSURE: 1531 -4552.36 -122.627 -108.268 -122.529 -4624.46 28.0763 -106.276 27.4626 -4213.48 ENERGY: 1531 2534.5991 3599.9894 5604.6536 10.8551 -89579.3640 1903.9346 0.0000 0.0000 0.0000 -75925.3323 0.0000 -75925.3323 -75925.3323 0.0000 -4461.0722 -4463.4329 329585.6008 -4461.0722 -4463.4329 LINE MINIMIZER BRACKET: DX 7.77618e-05 2.16452e-05 DU -0.0275349 0.00239824 DUDX -783.356 -17.979 195.07 PRESSURE: 1532 -4551.74 -124.809 -104.479 -124.809 -4622.99 27.7652 -104.479 27.7652 -4208.5 GPRESSURE: 1532 -4552.33 -122.616 -108.27 -122.515 -4624.46 28.0849 -106.276 27.4674 -4213.49 ENERGY: 1532 2534.6075 3599.9904 5604.6531 10.8554 -89579.3719 1903.9379 0.0000 0.0000 0.0000 -75925.3277 0.0000 -75925.3277 -75925.3277 0.0000 -4461.0757 -4463.4257 329585.6008 -4461.0757 -4463.4257 LINE MINIMIZER BRACKET: DX 7.77618e-05 2.16452e-06 DU -0.0275349 0.0046176 DUDX -783.356 -17.979 3.33478 LINE MINIMIZER REDUCING GRADIENT FROM 9946.2 TO 9.9462 PRESSURE: 1533 -4558.44 -124.694 -102.993 -124.694 -4622.85 30.4005 -102.993 30.4005 -4210.91 GPRESSURE: 1533 -4558.1 -123.251 -106.189 -122.51 -4623.22 28.9358 -104.894 28.5248 -4214.9 ENERGY: 1533 2533.8553 3599.1109 5604.4018 10.8336 -89581.7957 1904.3298 0.0000 0.0000 0.0000 -75929.2644 0.0000 -75929.2644 -75929.2644 0.0000 -4464.0686 -4465.4050 329585.6008 -4464.0686 -4465.4050 PRESSURE: 1534 -4565.89 -124.513 -101.518 -124.513 -4623.61 33.0356 -101.518 33.0356 -4214.3 GPRESSURE: 1534 -4563.87 -123.824 -104.099 -122.437 -4622.13 29.7976 -103.507 29.5887 -4216.51 ENERGY: 1534 2534.2679 3598.7611 5604.1720 10.8279 -89584.2766 1904.8300 0.0000 0.0000 0.0000 -75931.4178 0.0000 -75931.4178 -75931.4178 0.0000 -4467.9333 -4467.5023 329585.6008 -4467.9333 -4467.5023 PRESSURE: 1535 -4583.12 -124.14 -98.6121 -124.14 -4627.38 38.3212 -98.6121 38.3212 -4223.63 GPRESSURE: 1535 -4575.48 -124.964 -99.9024 -122.297 -4619.99 31.5726 -100.75 31.7626 -4219.98 ENERGY: 1535 2538.5853 3599.6510 5603.7771 10.8645 -89589.2121 1906.1593 0.0000 0.0000 0.0000 -75930.1749 0.0000 -75930.1749 -75930.1749 0.0000 -4478.0434 -4471.8192 329585.6008 -4478.0434 -4471.8192 LINE MINIMIZER BRACKET: DX 0.000485004 0.000970009 DU -2.15346 1.24291 DUDX -6206.89 -2466.81 5021.1 PRESSURE: 1536 -4571.21 -124.384 -100.594 -124.384 -4624.49 34.7801 -100.594 34.7801 -4216.95 GPRESSURE: 1536 -4567.67 -124.187 -102.758 -122.383 -4621.39 30.3824 -102.64 30.3079 -4217.58 ENERGY: 1536 2535.1746 3598.8199 5604.0325 10.8328 -89585.8812 1905.2188 0.0000 0.0000 0.0000 -75931.8024 0.0000 -75931.8024 -75931.8024 0.0000 -4470.8824 -4468.8796 329585.6008 -4470.8824 -4468.8796 LINE MINIMIZER BRACKET: DX 0.000319201 0.000650808 DU -0.384617 1.62753 DUDX -2466.81 -4.13733 5021.1 LINE MINIMIZER REDUCING GRADIENT FROM 10360.9 TO 10.3609 PRESSURE: 1537 -4574.52 -122.493 -100.937 -122.493 -4629.03 33.4677 -100.937 33.4677 -4220.3 GPRESSURE: 1537 -4569.32 -123.286 -103.389 -120.95 -4623.09 28.2817 -103.576 28.4418 -4215.56 ENERGY: 1537 2534.9338 3597.7414 5603.8107 10.7543 -89588.6872 1905.6984 0.0000 0.0000 0.0000 -75935.7486 0.0000 -75935.7486 -75935.7486 0.0000 -4474.6159 -4469.3244 329585.6008 -4474.6159 -4469.3244 PRESSURE: 1538 -4578.58 -120.604 -101.261 -120.604 -4634.42 32.1142 -101.261 32.1142 -4224.49 GPRESSURE: 1538 -4570.96 -122.393 -104.002 -119.534 -4624.88 26.1565 -104.503 26.5449 -4213.62 ENERGY: 1538 2535.8025 3597.1302 5603.6126 10.7036 -89591.4986 1906.2804 0.0000 0.0000 0.0000 -75937.9694 0.0000 -75937.9694 -75937.9694 0.0000 -4479.1647 -4469.8191 329585.6008 -4479.1647 -4469.8191 PRESSURE: 1539 -4589.29 -116.794 -101.869 -116.794 -4647.76 29.5198 -101.869 29.5198 -4235.59 GPRESSURE: 1539 -4574.52 -120.585 -105.199 -116.696 -4628.74 22.0414 -106.323 22.8988 -4210.13 ENERGY: 1539 2540.8688 3597.3103 5603.2870 10.6855 -89597.2857 1907.7562 0.0000 0.0000 0.0000 -75937.3778 0.0000 -75937.3778 -75937.3778 0.0000 -4490.8803 -4471.1305 329585.6008 -4490.8803 -4471.1305 LINE MINIMIZER BRACKET: DX 0.00046245 0.0009249 DU -2.22085 0.591566 DUDX -6685.43 -3007.6 4361.09 PRESSURE: 1540 -4582.63 -119.031 -101.518 -119.031 -4639.53 31.0391 -101.518 31.0391 -4228.65 GPRESSURE: 1540 -4572.43 -121.64 -104.499 -118.357 -4626.45 24.4489 -105.255 25.0309 -4212.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 2537.3536 3596.9778 5603.4670 10.6826 -89593.8846 1906.8381 0.0000 0.0000 0.0000 -75938.5654 0.0000 -75938.5654 -75938.5654 0.0000 -4483.6036 -4470.3381 329585.6008 -4483.6036 -4470.3381 LINE MINIMIZER BRACKET: DX 0.000381351 0.000543549 DU -0.596042 1.18761 DUDX -3007.6 28.3339 4361.09 PRESSURE: 1541 -4582.2 -119.183 -101.503 -119.183 -4639.02 31.1378 -101.503 31.1378 -4228.2 GPRESSURE: 1541 -4572.28 -121.709 -104.46 -118.47 -4626.32 24.6121 -105.191 25.1737 -4212.27 ENERGY: 1541 2537.1645 3596.9787 5603.4808 10.6839 -89593.6498 1906.7792 0.0000 0.0000 0.0000 -75938.5627 0.0000 -75938.5627 -75938.5627 0.0000 -4483.1395 -4470.2891 329585.6008 -4483.1395 -4470.2891 LINE MINIMIZER BRACKET: DX 3.81351e-05 0.000543549 DU -0.0027807 1.18761 DUDX -275.396 28.3339 4361.09 PRESSURE: 1542 -4582.58 -119.049 -101.515 -119.049 -4639.46 31.0493 -101.515 31.0493 -4228.58 GPRESSURE: 1542 -4572.42 -121.647 -104.493 -118.37 -4626.44 24.4682 -105.245 25.0474 -4212.15 ENERGY: 1542 2537.3267 3596.9778 5603.4689 10.6828 -89593.8544 1906.8298 0.0000 0.0000 0.0000 -75938.5684 0.0000 -75938.5684 -75938.5684 0.0000 -4483.5415 -4470.3343 329585.6008 -4483.5415 -4470.3343 LINE MINIMIZER BRACKET: DX 3.27993e-05 5.33583e-06 DU -0.00578009 0.00299939 DUDX -275.396 -14.1772 28.3339 PRESSURE: 1543 -4582.59 -119.047 -101.516 -119.047 -4639.47 31.0498 -101.516 31.0498 -4228.59 GPRESSURE: 1543 -4572.42 -121.646 -104.494 -118.368 -4626.44 24.4678 -105.247 25.0471 -4212.15 ENERGY: 1543 2537.3293 3596.9778 5603.4687 10.6828 -89593.8591 1906.8307 0.0000 0.0000 0.0000 -75938.5699 0.0000 -75938.5699 -75938.5699 0.0000 -4483.5497 -4470.3366 329585.6008 -4483.5497 -4470.3366 LINE MINIMIZER BRACKET: DX 5.33583e-07 4.80225e-06 DU -0.00142904 0.00442842 DUDX -14.1772 -9.93626 28.3339 LINE MINIMIZER REDUCING GRADIENT FROM 10050.2 TO 10.0502 PRESSURE: 1544 -4583.06 -122.266 -104.272 -122.266 -4643.04 34.4993 -104.272 34.4993 -4228.22 GPRESSURE: 1544 -4570.37 -125.454 -106.787 -122.407 -4627.07 29.5805 -107.49 30.2689 -4212.8 ENERGY: 1544 2536.7470 3596.2954 5603.3198 10.6611 -89596.7577 1907.3728 0.0000 0.0000 0.0000 -75942.3616 0.0000 -75942.3616 -75942.3616 0.0000 -4484.7756 -4470.0775 329585.6008 -4484.7756 -4470.0775 PRESSURE: 1545 -4584.36 -125.485 -106.955 -125.485 -4647.34 37.978 -106.955 37.978 -4228.62 GPRESSURE: 1545 -4568.44 -129.264 -109.012 -126.45 -4627.72 34.7275 -109.675 35.5156 -4213.49 ENERGY: 1545 2537.2525 3596.0464 5603.1920 10.6672 -89599.6466 1908.0075 0.0000 0.0000 0.0000 -75944.4809 0.0000 -75944.4809 -75944.4809 0.0000 -4486.7738 -4469.8822 329585.6008 -4486.7738 -4469.8822 PRESSURE: 1546 -4589.19 -131.947 -112.398 -131.947 -4658.47 45.0421 -112.398 45.0421 -4232.05 GPRESSURE: 1546 -4564.73 -136.945 -113.565 -134.57 -4629.44 45.1313 -114.133 46.1034 -4215.32 ENERGY: 1546 2541.5328 3596.8503 5602.9996 10.7637 -89605.5262 1909.5598 0.0000 0.0000 0.0000 -75943.8200 0.0000 -75943.8200 -75943.8200 0.0000 -4493.2373 -4469.8311 329585.6008 -4493.2373 -4469.8311 LINE MINIMIZER BRACKET: DX 0.000458677 0.000917354 DU -2.11932 0.660893 DUDX -6487.63 -2918.19 4245.04 PRESSURE: 1547 -4585.91 -128.041 -109.172 -128.041 -4651.35 40.8083 -109.172 40.8083 -4229.58 GPRESSURE: 1547 -4566.89 -132.305 -110.871 -129.669 -4628.3 38.8956 -111.493 39.7609 -4214.15 ENERGY: 1547 2538.4449 3596.1602 5603.1048 10.6924 -89601.9646 1908.5843 0.0000 0.0000 0.0000 -75944.9780 0.0000 -75944.9780 -75944.9780 0.0000 -4488.9432 -4469.7800 329585.6008 -4488.9432 -4469.7800 LINE MINIMIZER BRACKET: DX 0.000367861 0.000549493 DU -0.497084 1.15798 DUDX -2918.19 -49.9756 4245.04 PRESSURE: 1548 -4586.19 -128.43 -109.49 -128.43 -4651.98 41.2205 -109.49 41.2205 -4229.75 GPRESSURE: 1548 -4566.67 -132.767 -111.135 -130.157 -4628.38 39.5086 -111.75 40.3841 -4214.24 ENERGY: 1548 2538.6832 3596.2012 5603.0929 10.6977 -89602.3069 1908.6757 0.0000 0.0000 0.0000 -75944.9562 0.0000 -75944.9562 -75944.9562 0.0000 -4489.3058 -4469.7642 329585.6008 -4489.3058 -4469.7642 LINE MINIMIZER BRACKET: DX 0.000367861 5.49493e-05 DU -0.497084 0.0218194 DUDX -2918.19 -49.9756 378.965 PRESSURE: 1549 -4585.93 -128.08 -109.205 -128.08 -4651.41 40.8478 -109.205 40.8478 -4229.59 GPRESSURE: 1549 -4566.87 -132.351 -110.898 -129.718 -4628.3 38.9549 -111.519 39.8212 -4214.16 ENERGY: 1549 2538.4681 3596.1640 5603.1036 10.6929 -89601.9983 1908.5934 0.0000 0.0000 0.0000 -75944.9764 0.0000 -75944.9764 -75944.9764 0.0000 -4488.9783 -4469.7777 329585.6008 -4488.9783 -4469.7777 LINE MINIMIZER BRACKET: DX 0.000367861 5.49493e-06 DU -0.497084 0.00160435 DUDX -2918.19 -49.9756 -7.08676 PRESSURE: 1550 -4585.91 -128.041 -109.172 -128.041 -4651.35 40.8083 -109.172 40.8083 -4229.58 GPRESSURE: 1550 -4566.89 -132.305 -110.871 -129.669 -4628.3 38.8956 -111.493 39.7609 -4214.15 TIMING: 1550 CPU: 15.7354, 0.00983902/step Wall: 15.7354, 0.00983902/step, 0.006696 hours remaining, 3622.347656 MB of memory 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 2538.4449 3596.1602 5603.1048 10.6924 -89601.9646 1908.5843 0.0000 0.0000 0.0000 -75944.9780 0.0000 -75944.9780 -75944.9780 0.0000 -4488.9432 -4469.7801 329585.6008 -4488.9432 -4469.7801 LINE MINIMIZER REDUCING GRADIENT FROM 12876.1 TO 12.8761 PRESSURE: 1551 -4587.46 -124.208 -111.139 -124.208 -4645.58 38.231 -111.139 38.231 -4223.44 GPRESSURE: 1551 -4569.21 -128.044 -111.455 -125.569 -4624.58 37.2492 -112.325 38.0722 -4213.1 ENERGY: 1551 2537.2879 3595.9648 5602.9699 10.6839 -89605.2548 1909.2464 0.0000 0.0000 0.0000 -75949.1018 0.0000 -75949.1018 -75949.1018 0.0000 -4485.4949 -4468.9661 329585.6008 -4485.4949 -4468.9661 PRESSURE: 1552 -4589.94 -120.296 -113.118 -120.296 -4640.73 35.7531 -113.118 35.7531 -4218.41 GPRESSURE: 1552 -4571.62 -123.706 -112.043 -121.387 -4620.92 35.7083 -113.164 36.4869 -4212.26 ENERGY: 1552 2537.5235 3596.2528 5602.8560 10.6913 -89608.5566 1910.0215 0.0000 0.0000 0.0000 -75951.2115 0.0000 -75951.2115 -75951.2115 0.0000 -4483.0251 -4468.2649 329585.6008 -4483.0251 -4468.2649 PRESSURE: 1553 -4597.61 -112.381 -117.123 -112.381 -4634.23 30.8072 -117.123 30.8072 -4211.55 GPRESSURE: 1553 -4576.58 -114.966 -113.243 -112.946 -4614.25 32.6552 -114.867 33.297 -4211.11 ENERGY: 1553 2542.1717 3598.2768 5602.6912 10.7537 -89615.2884 1911.9183 0.0000 0.0000 0.0000 -75949.4768 0.0000 -75949.4768 -75949.4768 0.0000 -4481.1261 -4467.3138 329585.6008 -4481.1261 -4467.3138 LINE MINIMIZER BRACKET: DX 0.000397609 0.000795219 DU -2.10965 1.73473 DUDX -7873.62 -2868.71 7158.31 PRESSURE: 1554 -4591.74 -118.073 -114.242 -118.073 -4638.53 34.3684 -114.242 34.3684 -4216.03 GPRESSURE: 1554 -4572.99 -121.246 -112.376 -119.014 -4619.02 34.8602 -113.638 35.6022 -4211.87 ENERGY: 1554 2538.2774 3596.6315 5602.8006 10.7026 -89610.4735 1910.5128 0.0000 0.0000 0.0000 -75951.5486 0.0000 -75951.5486 -75951.5486 0.0000 -4482.1000 -4467.9595 329585.6008 -4482.1000 -4467.9595 LINE MINIMIZER BRACKET: DX 0.00022586 0.000569359 DU -0.33712 2.07185 DUDX -2868.71 -23.1231 7158.31 PRESSURE: 1555 -4592.27 -117.521 -114.524 -117.521 -4637.98 34.0149 -114.524 34.0149 -4215.5 GPRESSURE: 1555 -4573.37 -120.633 -112.457 -118.424 -4618.51 34.6421 -113.755 35.3765 -4211.79 ENERGY: 1555 2538.5384 3596.7515 5602.7877 10.7062 -89610.9555 1910.6426 0.0000 0.0000 0.0000 -75951.5291 0.0000 -75951.5291 -75951.5291 0.0000 -4481.9145 -4467.8873 329585.6008 -4481.9145 -4467.8873 LINE MINIMIZER BRACKET: DX 0.00022586 5.69359e-05 DU -0.33712 0.0195042 DUDX -2868.71 -23.1231 694.408 PRESSURE: 1556 -4591.78 -118.019 -114.265 -118.019 -4638.46 34.3279 -114.265 34.3279 -4215.98 GPRESSURE: 1556 -4573.02 -121.186 -112.38 -118.957 -4618.96 34.8338 -113.645 35.5746 -4211.86 ENERGY: 1556 2538.3022 3596.6431 5602.7993 10.7029 -89610.5168 1910.5257 0.0000 0.0000 0.0000 -75951.5436 0.0000 -75951.5436 -75951.5436 0.0000 -4482.0748 -4467.9462 329585.6008 -4482.0748 -4467.9462 LINE MINIMIZER BRACKET: DX 0.00022586 5.69359e-06 DU -0.33712 0.00496303 DUDX -2868.71 -23.1231 48.6527 PRESSURE: 1557 -4591.74 -118.067 -114.244 -118.067 -4638.52 34.365 -114.244 34.365 -4216.03 GPRESSURE: 1557 -4572.99 -121.24 -112.377 -119.008 -4619.02 34.8582 -113.638 35.6002 -4211.87 ENERGY: 1557 2538.2799 3596.6326 5602.8004 10.7026 -89610.4777 1910.5141 0.0000 0.0000 0.0000 -75951.5480 0.0000 -75951.5480 -75951.5480 0.0000 -4482.0973 -4467.9580 329585.6008 -4482.0973 -4467.9580 LINE MINIMIZER BRACKET: DX 0.00022586 5.69359e-07 DU -0.33712 0.000632652 DUDX -2868.71 -23.1231 -15.9495 PRESSURE: 1558 -4591.74 -118.073 -114.242 -118.073 -4638.53 34.3684 -114.242 34.3684 -4216.03 GPRESSURE: 1558 -4572.99 -121.246 -112.376 -119.014 -4619.02 34.8602 -113.638 35.6022 -4211.87 ENERGY: 1558 2538.2774 3596.6315 5602.8006 10.7026 -89610.4735 1910.5128 0.0000 0.0000 0.0000 -75951.5486 0.0000 -75951.5486 -75951.5486 0.0000 -4482.1000 -4467.9595 329585.6008 -4482.1000 -4467.9595 LINE MINIMIZER REDUCING GRADIENT FROM 13322.1 TO 13.3221 PRESSURE: 1559 -4582.53 -121.653 -116.672 -121.653 -4634.67 35.8565 -116.672 35.8565 -4210.84 GPRESSURE: 1559 -4568.08 -123.964 -114.09 -121.081 -4622.47 34.608 -115.891 35.9091 -4207.87 ENERGY: 1559 2536.4158 3596.5605 5602.7112 10.6411 -89613.5895 1911.4559 0.0000 0.0000 0.0000 -75955.8051 0.0000 -75955.8051 -75955.8051 0.0000 -4476.0134 -4466.1424 329585.6008 -4476.0134 -4466.1424 PRESSURE: 1560 -4574.39 -125.274 -119.114 -125.274 -4631.91 37.3305 -119.114 37.3305 -4206.73 GPRESSURE: 1560 -4563.35 -126.748 -115.799 -123.201 -4626.13 34.3593 -118.141 36.2059 -4204.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 2535.7472 3596.9325 5602.6415 10.5987 -89616.8091 1912.5128 0.0000 0.0000 0.0000 -75958.3764 0.0000 -75958.3764 -75958.3764 0.0000 -4471.0130 -4464.5101 329585.6008 -4471.0130 -4464.5101 PRESSURE: 1561 -4561.02 -132.649 -123.98 -132.649 -4629.45 40.3045 -123.98 40.3045 -4201.73 GPRESSURE: 1561 -4554.05 -132.493 -119.158 -127.633 -4633.82 33.9347 -122.587 36.8561 -4196.91 ENERGY: 1561 2538.0038 3599.0047 5602.5609 10.5714 -89623.3870 1914.9763 0.0000 0.0000 0.0000 -75958.2699 0.0000 -75958.2699 -75958.2699 0.0000 -4464.0666 -4461.5926 329585.6008 -4464.0666 -4461.5926 LINE MINIMIZER BRACKET: DX 0.000387283 0.000774566 DU -2.57135 0.106503 DUDX -8806.89 -4278.58 4828.33 PRESSURE: 1562 -4567.44 -128.896 -121.419 -128.896 -4630.23 38.7577 -121.419 38.7577 -4203.74 GPRESSURE: 1562 -4558.83 -129.572 -117.38 -125.387 -4629.8 34.1287 -120.25 36.5029 -4200.47 ENERGY: 1562 2536.2407 3597.7152 5602.5926 10.5759 -89619.9668 1913.6472 0.0000 0.0000 0.0000 -75959.1952 0.0000 -75959.1952 -75959.1952 0.0000 -4467.1332 -4463.0310 329585.6008 -4467.1332 -4463.0310 LINE MINIMIZER BRACKET: DX 0.000375224 0.000399342 DU -0.818709 0.925212 DUDX -4278.58 123.497 4828.33 PRESSURE: 1563 -4568.08 -128.537 -121.187 -128.537 -4630.33 38.6166 -121.187 38.6166 -4204 GPRESSURE: 1563 -4559.26 -129.292 -117.221 -125.17 -4629.41 34.1533 -120.038 36.4753 -4200.83 ENERGY: 1563 2536.1407 3597.6182 5602.5967 10.5774 -89619.6429 1913.5288 0.0000 0.0000 0.0000 -75959.1811 0.0000 -75959.1811 -75959.1811 0.0000 -4467.4709 -4463.1673 329585.6008 -4467.4709 -4463.1673 LINE MINIMIZER BRACKET: DX 3.75224e-05 0.000399342 DU -0.014099 0.925212 DUDX -317.394 123.497 4828.33 PRESSURE: 1564 -4567.51 -128.854 -121.39 -128.854 -4630.24 38.736 -121.39 38.736 -4203.76 GPRESSURE: 1564 -4558.88 -129.541 -117.36 -125.363 -4629.75 34.128 -120.224 36.4953 -4200.51 ENERGY: 1564 2536.2277 3597.7030 5602.5931 10.5761 -89619.9240 1913.6325 0.0000 0.0000 0.0000 -75959.1916 0.0000 -75959.1916 -75959.1916 0.0000 -4467.1712 -4463.0445 329585.6008 -4467.1712 -4463.0445 LINE MINIMIZER BRACKET: DX 4.64091e-06 0.000399342 DU -0.00358122 0.925212 DUDX 68.9613 123.497 4828.33 PRESSURE: 1565 -4567.44 -128.896 -121.419 -128.896 -4630.23 38.7577 -121.419 38.7577 -4203.74 GPRESSURE: 1565 -4558.83 -129.572 -117.38 -125.387 -4629.8 34.1287 -120.25 36.5029 -4200.47 ENERGY: 1565 2536.2407 3597.7152 5602.5926 10.5759 -89619.9668 1913.6472 0.0000 0.0000 0.0000 -75959.1952 0.0000 -75959.1952 -75959.1952 0.0000 -4467.1332 -4463.0310 329585.6008 -4467.1332 -4463.0310 LINE MINIMIZER REDUCING GRADIENT FROM 10885 TO 10.885 PRESSURE: 1566 -4563.69 -128.786 -117.669 -128.786 -4622.02 38.8622 -117.669 38.8622 -4203.46 GPRESSURE: 1566 -4558.65 -129.18 -114.898 -124.877 -4625.88 34.5175 -116.981 37.3095 -4202.07 ENERGY: 1566 2535.4286 3597.6010 5602.4607 10.5212 -89623.0283 1913.9960 0.0000 0.0000 0.0000 -75963.0209 0.0000 -75963.0209 -75963.0209 0.0000 -4463.0589 -4462.1994 329585.6008 -4463.0589 -4462.1994 PRESSURE: 1567 -4560.82 -128.676 -113.996 -128.676 -4614.61 38.9844 -113.996 38.9844 -4203.98 GPRESSURE: 1567 -4558.61 -128.803 -112.488 -124.382 -4622.04 34.935 -113.779 38.1451 -4203.72 ENERGY: 1567 2535.6455 3597.9082 5602.3503 10.4912 -89626.1074 1914.4341 0.0000 0.0000 0.0000 -75965.2781 0.0000 -75965.2781 -75965.2781 0.0000 -4459.8060 -4461.4566 329585.6008 -4459.8060 -4461.4566 PRESSURE: 1568 -4557.36 -128.427 -106.587 -128.427 -4602.32 39.3185 -106.587 39.3185 -4207.56 GPRESSURE: 1568 -4558.64 -128.06 -107.591 -123.384 -4614.72 35.898 -107.288 39.9231 -4207.31 ENERGY: 1568 2539.1651 3599.7862 5602.1942 10.5063 -89632.3070 1915.5847 0.0000 0.0000 0.0000 -75965.0705 0.0000 -75965.0705 -75965.0705 0.0000 -4455.7468 -4460.2247 329585.6008 -4455.7468 -4460.2247 LINE MINIMIZER BRACKET: DX 0.000417817 0.000835634 DU -2.25719 0.207591 DUDX -7163.74 -3440.32 4019.65 PRESSURE: 1569 -4558.75 -128.591 -110.55 -128.591 -4608.49 39.1122 -110.55 39.1122 -4205.21 GPRESSURE: 1569 -4558.53 -128.481 -110.216 -123.944 -4618.59 35.349 -110.764 38.9434 -4205.32 ENERGY: 1569 2536.7749 3598.5743 5602.2668 10.4858 -89628.9683 1914.9247 0.0000 0.0000 0.0000 -75965.9419 0.0000 -75965.9419 -75965.9419 0.0000 -4457.4804 -4460.8137 329585.6008 -4457.4804 -4460.8137 LINE MINIMIZER BRACKET: DX 0.000389679 0.000445955 DU -0.663808 0.871399 DUDX -3440.32 36.1084 4019.65 PRESSURE: 1570 -4558.92 -128.604 -110.874 -128.604 -4609.05 39.1029 -110.874 39.1029 -4205.04 GPRESSURE: 1570 -4558.53 -128.517 -110.424 -123.993 -4618.92 35.311 -111.045 38.8676 -4205.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 2536.6217 3598.4912 5602.2743 10.4853 -89628.6720 1914.8720 0.0000 0.0000 0.0000 -75965.9275 0.0000 -75965.9275 -75965.9275 0.0000 -4457.6697 -4460.8642 329585.6008 -4457.6697 -4460.8642 LINE MINIMIZER BRACKET: DX 3.89679e-05 0.000445955 DU -0.0143929 0.871399 DUDX -311.756 36.1084 4019.65 PRESSURE: 1571 -4558.77 -128.593 -110.584 -128.593 -4608.53 39.1166 -110.584 39.1166 -4205.19 GPRESSURE: 1571 -4558.54 -128.485 -110.238 -123.949 -4618.61 35.3502 -110.794 38.9408 -4205.3 ENERGY: 1571 2536.7591 3598.5659 5602.2675 10.4857 -89628.9346 1914.9194 0.0000 0.0000 0.0000 -75965.9370 0.0000 -75965.9370 -75965.9370 0.0000 -4457.4942 -4460.8136 329585.6008 -4457.4942 -4460.8136 LINE MINIMIZER BRACKET: DX 3.89679e-06 0.000445955 DU -0.00487004 0.871399 DUDX 1.29913 36.1084 4019.65 PRESSURE: 1572 -4558.75 -128.591 -110.55 -128.591 -4608.49 39.1122 -110.55 39.1122 -4205.21 GPRESSURE: 1572 -4558.53 -128.481 -110.216 -123.944 -4618.59 35.349 -110.764 38.9434 -4205.32 ENERGY: 1572 2536.7749 3598.5743 5602.2668 10.4858 -89628.9683 1914.9247 0.0000 0.0000 0.0000 -75965.9419 0.0000 -75965.9419 -75965.9419 0.0000 -4457.4804 -4460.8137 329585.6008 -4457.4804 -4460.8137 LINE MINIMIZER REDUCING GRADIENT FROM 11431.5 TO 11.4315 PRESSURE: 1573 -4555.26 -129.925 -111.804 -129.925 -4605.25 37.3479 -111.804 37.3479 -4194.52 GPRESSURE: 1573 -4556.9 -129.267 -111.237 -125.415 -4615.68 35.9163 -110.879 39.2181 -4198.97 ENERGY: 1573 2536.3105 3598.3378 5602.0644 10.4743 -89632.0017 1915.2449 0.0000 0.0000 0.0000 -75969.5699 0.0000 -75969.5699 -75969.5699 0.0000 -4451.6760 -4457.1851 329585.6008 -4451.6760 -4457.1851 PRESSURE: 1574 -4552.51 -131.353 -113.064 -131.353 -4602.85 35.4728 -113.064 35.4728 -4184.69 GPRESSURE: 1574 -4555.28 -130.143 -112.267 -126.982 -4612.88 36.3897 -111 39.4025 -4192.72 ENERGY: 1574 2537.2054 3598.5865 5601.8821 10.4791 -89634.9928 1915.6523 0.0000 0.0000 0.0000 -75971.1874 0.0000 -75971.1874 -75971.1874 0.0000 -4446.6814 -4453.6285 329585.6008 -4446.6814 -4453.6285 PRESSURE: 1575 -4549.85 -134.093 -115.368 -134.093 -4600.67 31.7106 -115.368 31.7106 -4167.8 GPRESSURE: 1575 -4552.67 -131.802 -114.133 -130.031 -4607.74 37.3787 -111.032 39.7979 -4180.73 ENERGY: 1575 2543.0733 3600.5383 5601.5775 10.5367 -89641.1197 1916.7349 0.0000 0.0000 0.0000 -75968.6589 0.0000 -75968.6589 -75968.6589 0.0000 -4439.4379 -4447.0464 329585.6008 -4439.4379 -4447.0464 LINE MINIMIZER BRACKET: DX 0.000398341 0.000796682 DU -1.61751 2.52846 DUDX -6571.39 -1709.71 8024.7 PRESSURE: 1576 -4551.81 -131.845 -113.5 -131.845 -4602.22 34.8415 -113.5 34.8415 -4181.54 GPRESSURE: 1576 -4554.8 -130.445 -112.625 -127.526 -4611.95 36.5864 -111.038 39.4943 -4190.65 ENERGY: 1576 2537.8400 3598.7881 5601.8230 10.4846 -89636.0860 1915.8159 0.0000 0.0000 0.0000 -75971.3344 0.0000 -75971.3344 -75971.3344 0.0000 -4445.1900 -4452.4663 329585.6008 -4445.1900 -4452.4663 LINE MINIMIZER BRACKET: DX 0.000139461 0.000657222 DU -0.146999 2.67546 DUDX -1709.71 -6.95072 8024.7 LINE MINIMIZER REDUCING GRADIENT FROM 11043.3 TO 11.0433 PRESSURE: 1577 -4555.56 -131.554 -113.381 -131.554 -4605.87 34.6486 -113.381 34.6486 -4187.44 GPRESSURE: 1577 -4558.73 -129.947 -112.032 -127.518 -4613.86 37.5793 -110.441 40.3687 -4195.65 ENERGY: 1577 2536.7568 3598.5497 5601.5904 10.4700 -89638.6438 1916.2966 0.0000 0.0000 0.0000 -75974.9802 0.0000 -75974.9802 -75974.9802 0.0000 -4449.6228 -4456.0831 329585.6008 -4449.6228 -4456.0831 PRESSURE: 1578 -4560.12 -131.223 -113.255 -131.223 -4610.25 34.5169 -113.255 34.5169 -4194.19 GPRESSURE: 1578 -4562.76 -129.417 -111.429 -127.471 -4615.79 38.6609 -109.826 41.3414 -4200.8 ENERGY: 1578 2536.6350 3598.7399 5601.3800 10.4770 -89641.2066 1916.8548 0.0000 0.0000 0.0000 -75977.1199 0.0000 -75977.1199 -75977.1199 0.0000 -4454.8528 -4459.7826 329585.6008 -4454.8528 -4459.7826 PRESSURE: 1579 -4571.7 -130.563 -112.857 -130.563 -4621.67 34.153 -112.857 34.153 -4210.29 GPRESSURE: 1579 -4571.14 -128.39 -110.027 -127.391 -4620.12 40.8354 -108.4 43.262 -4211.58 ENERGY: 1579 2539.2784 3600.4069 5601.0249 10.5561 -89646.5066 1918.2080 0.0000 0.0000 0.0000 -75977.0322 0.0000 -75977.0322 -75977.0322 0.0000 -4467.8876 -4467.6151 329585.6008 -4467.8876 -4467.6151 LINE MINIMIZER BRACKET: DX 0.000398945 0.000797891 DU -2.13972 0.0876987 DUDX -7333.8 -3619.09 3828.27 PRESSURE: 1580 -4565.45 -130.923 -113.092 -130.923 -4615.4 34.3599 -113.092 34.3599 -4201.61 GPRESSURE: 1580 -4566.9 -128.937 -110.785 -127.45 -4617.86 39.7184 -109.173 42.2777 -4206 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 2537.4366 3599.3345 5601.1967 10.5046 -89643.8112 1917.4716 0.0000 0.0000 0.0000 -75977.8672 0.0000 -75977.8672 -75977.8672 0.0000 -4460.8222 -4463.5859 329585.6008 -4460.8222 -4463.5859 LINE MINIMIZER BRACKET: DX 0.000387186 0.000410704 DU -0.747243 0.834942 DUDX -3619.09 -8.45855 3828.27 LINE MINIMIZER REDUCING GRADIENT FROM 10473.1 TO 10.4731 PRESSURE: 1581 -4569.22 -129.694 -110.897 -129.694 -4620.75 35.2794 -110.897 35.2794 -4207.93 GPRESSURE: 1581 -4569.24 -129.063 -110.599 -127.758 -4621.34 39.6158 -109.119 41.6613 -4207.61 ENERGY: 1581 2536.6541 3598.8707 5600.9694 10.5181 -89646.0247 1917.6804 0.0000 0.0000 0.0000 -75981.3320 0.0000 -75981.3320 -75981.3320 0.0000 -4465.9691 -4466.0626 329585.6008 -4465.9691 -4466.0626 PRESSURE: 1582 -4573.94 -128.505 -108.821 -128.505 -4626.99 36.1243 -108.821 36.1243 -4215.05 GPRESSURE: 1582 -4571.83 -129.217 -110.538 -128.099 -4625.03 39.4588 -109.192 40.9944 -4209.36 ENERGY: 1582 2536.7299 3598.7747 5600.7684 10.5568 -89648.3643 1917.9609 0.0000 0.0000 0.0000 -75983.5735 0.0000 -75983.5735 -75983.5735 0.0000 -4471.9954 -4468.7416 329585.6008 -4471.9954 -4468.7416 PRESSURE: 1583 -4585.69 -126.15 -104.503 -126.15 -4641.62 37.6705 -104.503 37.6705 -4231.65 GPRESSURE: 1583 -4577.26 -129.559 -110.281 -128.796 -4632.61 39.0885 -109.191 39.6048 -4213.19 ENERGY: 1583 2539.4608 3599.6871 5600.4463 10.7108 -89653.1132 1918.7413 0.0000 0.0000 0.0000 -75984.0671 0.0000 -75984.0671 -75984.0671 0.0000 -4486.3221 -4474.3548 329585.6008 -4486.3221 -4474.3548 PRESSURE: 1584 -4618.27 -121.441 -95.647 -121.441 -4680.04 40.6929 -95.647 40.6929 -4273.66 GPRESSURE: 1584 -4588.85 -130.2 -109.593 -130.136 -4649 38.6141 -109.008 37.0602 -4221.56 ENERGY: 1584 2555.2876 3605.9318 5600.1259 11.3286 -89662.8394 1921.2156 0.0000 0.0000 0.0000 -75968.9499 0.0000 -75968.9499 -75968.9499 0.0000 -4523.9882 -4486.4720 329585.6008 -4523.9882 -4486.4720 LINE MINIMIZER BRACKET: DX 0.000802341 0.00160468 DU -0.493552 15.1172 DUDX -3883.11 2735.73 16087 PRESSURE: 1585 -4580.45 -127.091 -106.274 -127.091 -4635.29 37.1099 -106.274 37.1099 -4224.49 GPRESSURE: 1585 -4574.94 -129.399 -110.393 -128.492 -4629.47 39.2986 -109.2 40.2274 -4211.57 ENERGY: 1585 2537.9302 3599.1368 5600.5649 10.6356 -89651.1372 1918.3869 0.0000 0.0000 0.0000 -75984.4829 0.0000 -75984.4829 -75984.4829 0.0000 -4480.0770 -4471.9931 329585.6008 -4480.0770 -4471.9931 LINE MINIMIZER BRACKET: DX 0.000474816 0.000327525 DU -0.909392 0.41584 DUDX -3883.11 29.8049 2735.73 PRESSURE: 1586 -4579.76 -127.234 -106.553 -127.234 -4634.42 37.0178 -106.553 37.0178 -4223.53 GPRESSURE: 1586 -4574.63 -129.383 -110.431 -128.456 -4629.03 39.32 -109.222 40.3098 -4211.37 ENERGY: 1586 2537.7559 3599.0773 5600.5835 10.6261 -89650.8693 1918.3397 0.0000 0.0000 0.0000 -75984.4867 0.0000 -75984.4867 -75984.4867 0.0000 -4479.2339 -4471.6761 329585.6008 -4479.2339 -4471.6761 LINE MINIMIZER BRACKET: DX 0.000427334 4.74816e-05 DU -0.91321 0.00381826 DUDX -3883.11 -361.858 29.8049 PRESSURE: 1587 -4580.03 -127.167 -106.444 -127.167 -4634.76 37.0531 -106.444 37.0531 -4223.92 GPRESSURE: 1587 -4574.75 -129.382 -110.42 -128.462 -4629.2 39.3087 -109.218 40.2735 -4211.45 ENERGY: 1587 2537.8257 3599.1010 5600.5758 10.6299 -89650.9743 1918.3589 0.0000 0.0000 0.0000 -75984.4829 0.0000 -75984.4829 -75984.4829 0.0000 -4479.5722 -4471.8006 329585.6008 -4479.5722 -4471.8006 LINE MINIMIZER BRACKET: DX 0.000427334 1.94242e-05 DU -0.91321 0.00385775 DUDX -3883.11 -361.858 -201.593 PRESSURE: 1588 -4579.76 -127.234 -106.553 -127.234 -4634.42 37.0179 -106.553 37.0179 -4223.53 GPRESSURE: 1588 -4574.63 -129.383 -110.431 -128.456 -4629.03 39.32 -109.222 40.3097 -4211.37 ENERGY: 1588 2537.7559 3599.0773 5600.5835 10.6261 -89650.8692 1918.3397 0.0000 0.0000 0.0000 -75984.4867 0.0000 -75984.4867 -75984.4867 0.0000 -4479.2339 -4471.6761 329585.6008 -4479.2339 -4471.6761 LINE MINIMIZER REDUCING GRADIENT FROM 9430.88 TO 9.43088 PRESSURE: 1589 -4589.49 -127.633 -108.559 -127.633 -4645.59 40.9852 -108.559 40.9852 -4226.97 GPRESSURE: 1589 -4578.7 -131.792 -113.261 -130.889 -4634.51 43.2825 -112.314 43.0044 -4210.43 ENERGY: 1589 2537.7213 3598.4467 5600.2666 10.6576 -89655.5931 1918.3568 0.0000 0.0000 0.0000 -75990.1441 0.0000 -75990.1441 -75990.1441 0.0000 -4487.3489 -4474.5471 329585.6008 -4487.3489 -4474.5471 PRESSURE: 1590 -4601.78 -128.046 -110.5 -128.046 -4659.43 45.0123 -110.5 45.0123 -4233.05 GPRESSURE: 1590 -4582.95 -134.223 -116.039 -133.348 -4640.35 47.35 -115.357 45.7943 -4209.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 2540.6904 3599.0042 5600.0099 10.7415 -89660.4338 1918.6345 0.0000 0.0000 0.0000 -75991.3533 0.0000 -75991.3533 -75991.3533 0.0000 -4498.0886 -4477.6907 329585.6008 -4498.0886 -4477.6907 PRESSURE: 1591 -4633.69 -129.265 -114.311 -129.265 -4695.12 53.051 -114.311 53.051 -4252.97 GPRESSURE: 1591 -4591.65 -139.512 -121.53 -138.688 -4653.07 55.5948 -121.411 51.461 -4209.13 ENERGY: 1591 2555.6574 3603.6790 5599.6757 11.0650 -89670.3336 1920.0027 0.0000 0.0000 0.0000 -75980.2537 0.0000 -75980.2537 -75980.2537 0.0000 -4527.2611 -4484.6189 329585.6008 -4527.2611 -4484.6189 LINE MINIMIZER BRACKET: DX 0.000838689 0.00167738 DU -1.20921 11.0996 DUDX -4102.72 1235.11 11957.8 PRESSURE: 1592 -4598.69 -127.907 -110.076 -127.907 -4655.96 44.0924 -110.076 44.0924 -4231.41 GPRESSURE: 1592 -4581.92 -133.619 -115.417 -132.736 -4638.94 46.412 -114.675 45.1537 -4209.88 ENERGY: 1592 2539.7388 3598.7702 5600.0638 10.7175 -89659.2848 1918.5469 0.0000 0.0000 0.0000 -75991.4477 0.0000 -75991.4477 -75991.4477 0.0000 -4495.3528 -4476.9146 329585.6008 -4495.3528 -4476.9146 LINE MINIMIZER BRACKET: DX 0.000645205 0.000193484 DU -1.30355 0.0943373 DUDX -4102.72 2.58291 1235.11 LINE MINIMIZER REDUCING GRADIENT FROM 12690 TO 12.69 PRESSURE: 1593 -4600.02 -121.621 -114.109 -121.621 -4651.03 38.6703 -114.109 38.6703 -4242.43 GPRESSURE: 1593 -4580.17 -127.647 -117.299 -126.027 -4632.62 41.0394 -117.113 39.3062 -4217.56 ENERGY: 1593 2538.3921 3598.7540 5599.8473 10.8164 -89664.1306 1919.1348 0.0000 0.0000 0.0000 -75997.1860 0.0000 -75997.1860 -75997.1860 0.0000 -4497.8251 -4476.7823 329585.6008 -4497.8251 -4476.7823 PRESSURE: 1594 -4604.51 -115.278 -118.122 -115.278 -4649.45 33.1872 -118.122 33.1872 -4257.22 GPRESSURE: 1594 -4578.44 -121.68 -119.112 -119.304 -4626.58 35.6492 -119.497 33.4225 -4225.91 ENERGY: 1594 2541.3678 3600.3079 5599.6895 10.9701 -89669.0253 1920.0869 0.0000 0.0000 0.0000 -75996.6032 0.0000 -75996.6032 -75996.6032 0.0000 -4503.7221 -4476.9806 329585.6008 -4503.7221 -4476.9806 LINE MINIMIZER BRACKET: DX 0.0006965 0.0006965 DU -5.73831 0.582817 DUDX -12690 -3747.47 5229.93 PRESSURE: 1595 -4601.49 -119.024 -115.722 -119.024 -4649.89 36.4415 -115.722 36.4415 -4247.93 GPRESSURE: 1595 -4579.47 -125.198 -118.019 -123.273 -4630.04 38.844 -118.065 36.9097 -4220.81 ENERGY: 1595 2539.0856 3599.1992 5599.7757 10.8726 -89666.0824 1919.4792 0.0000 0.0000 0.0000 -75997.6701 0.0000 -75997.6701 -75997.6701 0.0000 -4499.7720 -4476.7734 329585.6008 -4499.7720 -4476.7734 LINE MINIMIZER BRACKET: DX 0.000284682 0.000411817 DU -0.484128 1.06694 DUDX -3747.47 -82.9463 5229.93 PRESSURE: 1596 -4601.73 -118.643 -115.959 -118.643 -4649.81 36.1162 -115.959 36.1162 -4248.8 GPRESSURE: 1596 -4579.35 -124.84 -118.126 -122.868 -4629.71 38.5242 -118.207 36.5608 -4221.3 ENERGY: 1596 2539.2457 3599.2853 5599.7662 10.8815 -89666.3741 1919.5341 0.0000 0.0000 0.0000 -75997.6613 0.0000 -75997.6613 -75997.6613 0.0000 -4500.1111 -4476.7872 329585.6008 -4500.1111 -4476.7872 LINE MINIMIZER BRACKET: DX 0.000284682 4.11817e-05 DU -0.484128 0.0088475 DUDX -3747.47 -82.9463 447.599 PRESSURE: 1597 -4601.52 -118.977 -115.753 -118.977 -4649.89 36.3934 -115.753 36.3934 -4248.04 GPRESSURE: 1597 -4579.46 -125.155 -118.033 -123.222 -4630.01 38.7964 -118.084 36.8586 -4220.87 ENERGY: 1597 2539.1070 3599.2108 5599.7744 10.8738 -89666.1250 1919.4868 0.0000 0.0000 0.0000 -75997.6722 0.0000 -75997.6722 -75997.6722 0.0000 -4499.8208 -4476.7775 329585.6008 -4499.8208 -4476.7775 LINE MINIMIZER BRACKET: DX 5.73543e-06 3.54463e-05 DU -0.00209921 0.0109467 DUDX -82.9463 -9.08827 447.599 LINE MINIMIZER REDUCING GRADIENT FROM 12627.9 TO 12.6279 PRESSURE: 1598 -4596.96 -122.094 -114.968 -122.094 -4648.48 37.2616 -114.968 37.2616 -4237.72 GPRESSURE: 1598 -4578.54 -127.749 -116.174 -125.552 -4633.75 38.8811 -116.434 37.4208 -4214.97 ENERGY: 1598 2538.0621 3598.5469 5599.7068 10.8681 -89668.0165 1919.5098 0.0000 0.0000 0.0000 -76001.3228 0.0000 -76001.3228 -76001.3228 0.0000 -4494.3830 -4475.7513 329585.6008 -4494.3830 -4475.7513 PRESSURE: 1599 -4593.31 -125.176 -114.135 -125.176 -4648.04 38.1051 -114.135 38.1051 -4228.26 GPRESSURE: 1599 -4577.73 -130.314 -114.26 -127.853 -4637.67 38.9593 -114.716 37.9664 -4209.15 ENERGY: 1599 2538.0501 3598.2305 5599.6551 10.8741 -89669.9813 1919.6247 0.0000 0.0000 0.0000 -76003.5467 0.0000 -76003.5467 -76003.5467 0.0000 -4489.8668 -4474.8504 329585.6008 -4489.8668 -4474.8504 PRESSURE: 1600 -4588.52 -131.273 -112.326 -131.273 -4649.83 39.8626 -112.326 39.8626 -4211.71 GPRESSURE: 1600 -4576.2 -135.427 -110.236 -132.424 -4645.81 39.2204 -111.089 39.1326 -4197.51 TIMING: 1600 CPU: 16.2268, 0.00982906/step Wall: 16.2268, 0.00982906/step, 0.00655271 hours remaining, 3622.347656 MB of memory 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 2541.1296 3598.6399 5599.5995 10.9206 -89673.9235 1920.1366 0.0000 0.0000 0.0000 -76003.4972 0.0000 -76003.4972 -76003.4972 0.0000 -4483.3511 -4473.1759 329585.6008 -4483.3511 -4473.1759 LINE MINIMIZER BRACKET: DX 0.000348161 0.000696322 DU -2.22397 0.0495387 DUDX -8419.05 -4203.42 4254 PRESSURE: 1601 -4590.58 -128.16 -113.281 -128.16 -4648.44 38.9533 -113.281 38.9533 -4219.69 GPRESSURE: 1601 -4577.01 -132.808 -112.322 -130.081 -4641.59 39.0663 -112.977 38.5212 -4203.39 ENERGY: 1601 2539.0466 3598.2581 5599.6199 10.8913 -89671.9106 1919.8288 0.0000 0.0000 0.0000 -76004.2659 0.0000 -76004.2659 -76004.2659 0.0000 -4486.2363 -4473.9975 329585.6008 -4486.2363 -4473.9975 LINE MINIMIZER BRACKET: DX 0.000342366 0.000353956 DU -0.719205 0.768744 DUDX -4203.42 -50.0668 4254 PRESSURE: 1602 -4590.35 -128.462 -113.189 -128.462 -4648.55 39.0408 -113.189 39.0408 -4218.85 GPRESSURE: 1602 -4576.94 -133.059 -112.119 -130.306 -4642.03 39.0753 -112.793 38.5786 -4202.8 ENERGY: 1602 2539.2068 3598.2801 5599.6171 10.8937 -89672.1217 1919.8552 0.0000 0.0000 0.0000 -76004.2689 0.0000 -76004.2689 -76004.2689 0.0000 -4485.9206 -4473.9246 329585.6008 -4485.9206 -4473.9246 LINE MINIMIZER BRACKET: DX 3.53956e-05 0.00031856 DU -0.00294109 0.771685 DUDX -50.0668 379.84 4254 PRESSURE: 1603 -4590.43 -128.33 -113.227 -128.33 -4648.5 39.0038 -113.227 39.0038 -4219.19 GPRESSURE: 1603 -4576.96 -132.948 -112.203 -130.206 -4641.84 39.0702 -112.869 38.5533 -4203.03 ENERGY: 1603 2539.1398 3598.2706 5599.6182 10.8927 -89672.0266 1919.8442 0.0000 0.0000 0.0000 -76004.2610 0.0000 -76004.2610 -76004.2610 0.0000 -4486.0390 -4473.9437 329585.6008 -4486.0390 -4473.9437 LINE MINIMIZER BRACKET: DX 1.45212e-05 0.00031856 DU -0.00783288 0.771685 DUDX 203.516 379.84 4254 PRESSURE: 1604 -4590.35 -128.462 -113.189 -128.462 -4648.55 39.0408 -113.189 39.0408 -4218.85 GPRESSURE: 1604 -4576.94 -133.059 -112.119 -130.306 -4642.03 39.0753 -112.793 38.5786 -4202.8 ENERGY: 1604 2539.2068 3598.2801 5599.6171 10.8937 -89672.1217 1919.8552 0.0000 0.0000 0.0000 -76004.2689 0.0000 -76004.2689 -76004.2689 0.0000 -4485.9206 -4473.9246 329585.6008 -4485.9206 -4473.9246 LINE MINIMIZER REDUCING GRADIENT FROM 10359.2 TO 10.3592 PRESSURE: 1605 -4583.04 -127.003 -111.568 -127.003 -4638.73 36.5224 -111.568 36.5224 -4211.92 GPRESSURE: 1605 -4575.66 -131.172 -110.673 -128.933 -4637.9 36.2012 -111.109 36.4074 -4202.8 ENERGY: 1605 2538.5956 3597.4340 5599.5121 10.8438 -89673.2396 1919.3420 0.0000 0.0000 0.0000 -76007.5121 0.0000 -76007.5121 -76007.5121 0.0000 -4477.8992 -4472.1183 329585.6008 -4477.8992 -4472.1183 PRESSURE: 1606 -4576.53 -125.516 -109.984 -125.516 -4629.62 33.998 -109.984 33.998 -4205.78 GPRESSURE: 1606 -4574.49 -129.276 -109.264 -127.559 -4633.83 33.3338 -109.456 34.2304 -4202.93 ENERGY: 1606 2538.7505 3596.9048 5599.4228 10.8078 -89674.4191 1918.9014 0.0000 0.0000 0.0000 -76009.6317 0.0000 -76009.6317 -76009.6317 0.0000 -4470.6429 -4470.4192 329585.6008 -4470.6429 -4470.4192 PRESSURE: 1607 -4565.7 -122.705 -106.746 -122.705 -4613.79 28.9863 -106.746 28.9863 -4195.58 GPRESSURE: 1607 -4572.37 -125.699 -106.356 -125.028 -4626.14 27.6393 -106.048 29.9182 -4203.33 ENERGY: 1607 2541.3566 3596.7984 5599.2915 10.7768 -89676.9071 1918.2432 0.0000 0.0000 0.0000 -76010.4407 0.0000 -76010.4407 -76010.4407 0.0000 -4458.3560 -4467.2801 329585.6008 -4458.3560 -4467.2801 PRESSURE: 1608 -4552.82 -116.827 -100.1 -116.827 -4590.97 19.0303 -100.1 19.0303 -4183.61 GPRESSURE: 1608 -4568.85 -118.544 -100.31 -120.012 -4611.79 16.3933 -98.9442 21.297 -4204.78 ENERGY: 1608 2555.7571 3600.4056 5599.2157 10.8757 -89682.2433 1917.8606 0.0000 0.0000 0.0000 -75998.1286 0.0000 -75998.1286 -75998.1286 0.0000 -4442.4690 -4461.8040 329585.6008 -4442.4690 -4461.8040 LINE MINIMIZER BRACKET: DX 0.000744774 0.00148955 DU -0.80896 12.3121 DUDX -4145.16 2082.91 14613.1 PRESSURE: 1609 -4568.88 -123.624 -107.832 -123.624 -4618.6 30.6244 -107.832 30.6244 -4198.57 GPRESSURE: 1609 -4572.98 -126.862 -107.333 -125.846 -4628.56 29.4993 -107.194 31.3274 -4203.12 ENERGY: 1609 2540.1624 3596.6932 5599.3277 10.7810 -89676.0256 1918.4262 0.0000 0.0000 0.0000 -76010.6351 0.0000 -76010.6351 -76010.6351 0.0000 -4462.0143 -4468.2216 329585.6008 -4462.0143 -4468.2216 LINE MINIMIZER BRACKET: DX 0.00050002 0.000244754 DU -1.00335 0.194389 DUDX -4145.16 34.1611 2082.91 PRESSURE: 1610 -4569.59 -123.833 -108.048 -123.833 -4619.61 30.9556 -108.048 30.9556 -4199.21 GPRESSURE: 1610 -4573.14 -127.122 -107.527 -126.034 -4629.05 29.8746 -107.422 31.6115 -4203.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 2539.9592 3596.6885 5599.3360 10.7825 -89675.8506 1918.4677 0.0000 0.0000 0.0000 -76010.6168 0.0000 -76010.6168 -76010.6168 0.0000 -4462.8043 -4468.4213 329585.6008 -4462.8043 -4468.4213 LINE MINIMIZER BRACKET: DX 5.0002e-05 0.000244754 DU -0.0183207 0.194389 DUDX -384.54 34.1611 2082.91 PRESSURE: 1611 -4568.94 -123.651 -107.843 -123.651 -4618.69 30.6632 -107.843 30.6632 -4198.62 GPRESSURE: 1611 -4572.99 -126.893 -107.342 -125.871 -4628.6 29.5423 -107.207 31.3615 -4203.11 ENERGY: 1611 2540.1415 3596.6924 5599.3286 10.7811 -89676.0005 1918.4303 0.0000 0.0000 0.0000 -76010.6266 0.0000 -76010.6266 -76010.6266 0.0000 -4462.0837 -4468.2327 329585.6008 -4462.0837 -4468.2327 LINE MINIMIZER BRACKET: DX 5.0002e-06 0.000244754 DU -0.00849716 0.194389 DUDX -7.7524 34.1611 2082.91 LINE MINIMIZER REDUCING GRADIENT FROM 11086.5 TO 11.0865 PRESSURE: 1612 -4565.29 -127.112 -103.552 -127.112 -4615.4 28.9452 -103.552 28.9452 -4200.46 GPRESSURE: 1612 -4572.04 -128.663 -103.554 -128.23 -4624.91 29.6141 -102.738 31.6976 -4206.7 ENERGY: 1612 2539.3396 3596.5197 5599.0271 10.6642 -89679.8153 1918.4856 0.0000 0.0000 0.0000 -76015.7791 0.0000 -76015.7791 -76015.7791 0.0000 -4460.3848 -4467.8823 329585.6008 -4460.3848 -4467.8823 PRESSURE: 1613 -4564.69 -130.614 -99.1341 -130.614 -4615.23 27.314 -99.1341 27.314 -4205.38 GPRESSURE: 1613 -4571.47 -130.518 -99.6213 -130.705 -4621.71 29.846 -98.1088 32.1731 -4210.74 ENERGY: 1613 2542.5766 3597.7838 5598.7938 10.6007 -89683.7378 1918.8333 0.0000 0.0000 0.0000 -76015.1494 0.0000 -76015.1494 -76015.1494 0.0000 -4461.7679 -4467.9705 329585.6008 -4461.7679 -4467.9705 LINE MINIMIZER BRACKET: DX 0.000716468 0.000716468 DU -5.15254 0.629692 DUDX -11086.5 -3046.46 5026.35 PRESSURE: 1614 -4564.68 -128.485 -101.88 -128.485 -4614.89 28.3226 -101.88 28.3226 -4201.99 GPRESSURE: 1614 -4571.76 -129.388 -102.072 -129.196 -4623.53 29.7056 -100.985 31.8904 -4208.19 ENERGY: 1614 2540.1157 3596.8394 5598.9285 10.6332 -89681.2928 1918.5852 0.0000 0.0000 0.0000 -76016.1908 0.0000 -76016.1908 -76016.1908 0.0000 -4460.5188 -4467.8285 329585.6008 -4460.5188 -4467.8285 LINE MINIMIZER BRACKET: DX 0.000278026 0.000438443 DU -0.411623 1.04132 DUDX -3046.46 81.6957 5026.35 PRESSURE: 1615 -4564.75 -128.332 -102.06 -128.332 -4614.93 28.3812 -102.06 28.3812 -4201.81 GPRESSURE: 1615 -4571.81 -129.301 -102.233 -129.085 -4623.68 29.6931 -101.174 31.8678 -4208.03 ENERGY: 1615 2540.0107 3596.7977 5598.9379 10.6360 -89681.1525 1918.5732 0.0000 0.0000 0.0000 -76016.1970 0.0000 -76016.1970 -76016.1970 0.0000 -4460.4941 -4467.8408 329585.6008 -4460.4941 -4467.8408 LINE MINIMIZER BRACKET: DX 0.000250223 2.78026e-05 DU -0.417905 0.00628131 DUDX -3046.46 -231.471 81.6957 PRESSURE: 1616 -4564.73 -128.377 -102.014 -128.377 -4614.92 28.3685 -102.014 28.3685 -4201.85 GPRESSURE: 1616 -4571.8 -129.33 -102.192 -129.119 -4623.64 29.6982 -101.126 31.8765 -4208.07 ENERGY: 1616 2540.0367 3596.8080 5598.9355 10.6353 -89681.1886 1918.5762 0.0000 0.0000 0.0000 -76016.1969 0.0000 -76016.1969 -76016.1969 0.0000 -4460.5006 -4467.8381 329585.6008 -4460.5006 -4467.8381 LINE MINIMIZER BRACKET: DX 0.000250223 7.03492e-06 DU -0.417905 0.000137693 DUDX -3046.46 -231.471 -152.212 PRESSURE: 1617 -4564.75 -128.332 -102.06 -128.332 -4614.93 28.3812 -102.06 28.3812 -4201.81 GPRESSURE: 1617 -4571.81 -129.301 -102.233 -129.085 -4623.68 29.6931 -101.174 31.8678 -4208.03 ENERGY: 1617 2540.0107 3596.7977 5598.9379 10.6360 -89681.1525 1918.5732 0.0000 0.0000 0.0000 -76016.1970 0.0000 -76016.1970 -76016.1970 0.0000 -4460.4941 -4467.8408 329585.6008 -4460.4941 -4467.8408 LINE MINIMIZER REDUCING GRADIENT FROM 10491.4 TO 10.4914 PRESSURE: 1618 -4566.16 -128.446 -103.537 -128.446 -4618.54 28.013 -103.537 28.013 -4198.36 GPRESSURE: 1618 -4571.26 -128.388 -104.111 -128.219 -4624.06 29.9474 -102.977 32.0438 -4202.07 ENERGY: 1618 2539.4740 3596.3651 5598.7934 10.5551 -89683.4148 1918.7711 0.0000 0.0000 0.0000 -76019.4560 0.0000 -76019.4560 -76019.4560 0.0000 -4461.0201 -4465.7957 329585.6008 -4461.0201 -4465.7957 PRESSURE: 1619 -4568.16 -128.522 -105.17 -128.522 -4622.84 27.5791 -105.17 27.5791 -4195.71 GPRESSURE: 1619 -4570.67 -127.451 -106.149 -127.333 -4624.5 30.1439 -104.933 32.1609 -4196.3 ENERGY: 1619 2539.7873 3596.2566 5598.6657 10.4912 -89685.6885 1919.0349 0.0000 0.0000 0.0000 -76021.4528 0.0000 -76021.4528 -76021.4528 0.0000 -4462.2357 -4463.8236 329585.6008 -4462.2357 -4463.8236 PRESSURE: 1620 -4574.34 -128.592 -108.305 -128.592 -4633.51 26.8059 -108.305 26.8059 -4192.24 GPRESSURE: 1620 -4569.76 -125.528 -110.091 -125.514 -4625.6 30.6698 -108.719 32.4948 -4184.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 2542.9645 3597.0097 5598.4604 10.4135 -89690.2427 1919.7654 0.0000 0.0000 0.0000 -76021.6292 0.0000 -76021.6292 -76021.6292 0.0000 -4466.6983 -4460.0575 329585.6008 -4466.6983 -4460.0575 PRESSURE: 1621 -4594.86 -128.578 -114.547 -128.578 -4663.57 25.4675 -114.547 25.4675 -4193.68 GPRESSURE: 1621 -4568.48 -121.654 -117.969 -121.903 -4629.08 32.0523 -116.274 33.4041 -4162.99 ENERGY: 1621 2559.5389 3602.3806 5598.2480 10.4553 -89699.6541 1922.0812 0.0000 0.0000 0.0000 -76006.9503 0.0000 -76006.9503 -76006.9503 0.0000 -4484.0333 -4453.5173 329585.6008 -4484.0333 -4453.5173 LINE MINIMIZER BRACKET: DX 0.000732275 0.00146455 DU -0.176454 14.6789 DUDX -3687.51 3126.28 16810.1 PRESSURE: 1622 -4571.13 -128.554 -106.9 -128.554 -4628.23 27.1566 -106.9 27.1566 -4193.51 GPRESSURE: 1622 -4570.16 -126.411 -108.312 -126.347 -4625.07 30.4159 -107.01 32.3283 -4190.1 ENERGY: 1622 2541.0665 3596.4995 5598.5474 10.4413 -89688.1303 1919.3921 0.0000 0.0000 0.0000 -76022.1834 0.0000 -76022.1834 -76022.1834 0.0000 -4464.2934 -4461.7771 329585.6008 -4464.2934 -4461.7771 LINE MINIMIZER BRACKET: DX 0.000392339 0.000339936 DU -0.730665 0.554211 DUDX -3687.51 -38.3715 3126.28 PRESSURE: 1623 -4571.42 -128.542 -107.035 -128.542 -4628.7 27.1351 -107.035 27.1351 -4193.35 GPRESSURE: 1623 -4570.11 -126.306 -108.484 -126.248 -4625.09 30.4543 -107.176 32.3575 -4189.55 ENERGY: 1623 2541.2233 3596.5380 5598.5381 10.4379 -89688.3263 1919.4268 0.0000 0.0000 0.0000 -76022.1623 0.0000 -76022.1623 -76022.1623 0.0000 -4464.4900 -4461.5848 329585.6008 -4464.4900 -4461.5848 LINE MINIMIZER BRACKET: DX 0.000392339 3.39936e-05 DU -0.730665 0.0211208 DUDX -3687.51 -38.3715 277.827 PRESSURE: 1624 -4571.16 -128.557 -106.916 -128.557 -4628.27 27.1556 -106.916 27.1556 -4193.5 GPRESSURE: 1624 -4570.16 -126.405 -108.331 -126.342 -4625.06 30.4206 -107.028 32.332 -4190.05 ENERGY: 1624 2541.0819 3596.5032 5598.5465 10.4409 -89688.1485 1919.3956 0.0000 0.0000 0.0000 -76022.1805 0.0000 -76022.1805 -76022.1805 0.0000 -4464.3113 -4461.7564 329585.6008 -4464.3113 -4461.7564 LINE MINIMIZER BRACKET: DX 0.000392339 3.39936e-06 DU -0.730665 0.00296581 DUDX -3687.51 -38.3715 -6.77317 PRESSURE: 1625 -4571.13 -128.554 -106.9 -128.554 -4628.23 27.1566 -106.9 27.1566 -4193.51 GPRESSURE: 1625 -4570.16 -126.411 -108.312 -126.347 -4625.07 30.4159 -107.01 32.3283 -4190.1 ENERGY: 1625 2541.0665 3596.4995 5598.5474 10.4413 -89688.1303 1919.3921 0.0000 0.0000 0.0000 -76022.1834 0.0000 -76022.1834 -76022.1834 0.0000 -4464.2934 -4461.7771 329585.6008 -4464.2934 -4461.7771 LINE MINIMIZER REDUCING GRADIENT FROM 10447.4 TO 10.4474 PRESSURE: 1626 -4582.35 -131.692 -105.802 -131.692 -4633.74 25.2944 -105.802 25.2944 -4208 GPRESSURE: 1626 -4579.45 -129.506 -108.84 -129.874 -4627.32 29.2646 -107.329 30.2764 -4201.07 ENERGY: 1626 2540.0771 3596.0526 5598.2938 10.4090 -89692.2633 1919.9393 0.0000 0.0000 0.0000 -76027.4914 0.0000 -76027.4914 -76027.4914 0.0000 -4474.6955 -4469.2759 329585.6008 -4474.6955 -4469.2759 PRESSURE: 1627 -4596.33 -134.889 -104.636 -134.889 -4641.99 23.4006 -104.636 23.4006 -4225.43 GPRESSURE: 1627 -4588.98 -132.708 -109.331 -133.52 -4629.79 28.1609 -107.622 28.2414 -4212.57 ENERGY: 1627 2541.8970 3596.7337 5598.0913 10.4204 -89696.5872 1920.7581 0.0000 0.0000 0.0000 -76028.6867 0.0000 -76028.6867 -76028.6867 0.0000 -4487.9173 -4477.1121 329585.6008 -4487.9173 -4477.1121 PRESSURE: 1628 -4632.31 -141.196 -102.316 -141.196 -4667.23 19.3081 -102.316 19.3081 -4268.16 GPRESSURE: 1628 -4608.53 -139.139 -110.389 -140.856 -4635.93 25.9197 -108.381 24.021 -4236.19 ENERGY: 1628 2554.0039 3601.4767 5597.8386 10.5752 -89705.6323 1923.2645 0.0000 0.0000 0.0000 -76018.4733 0.0000 -76018.4733 -76018.4733 0.0000 -4522.5697 -4493.5507 329585.6008 -4522.5697 -4493.5507 LINE MINIMIZER BRACKET: DX 0.000714692 0.00142938 DU -1.19524 10.2133 DUDX -4612.71 1246.37 13075.7 PRESSURE: 1629 -4593.14 -134.194 -104.904 -134.194 -4639.99 23.7943 -104.904 23.7943 -4221.48 GPRESSURE: 1629 -4586.94 -132.01 -109.241 -132.725 -4629.23 28.3785 -107.574 28.6609 -4210.08 ENERGY: 1629 2541.2722 3596.4936 5598.1303 10.4143 -89695.6554 1920.5598 0.0000 0.0000 0.0000 -76028.7852 0.0000 -76028.7852 -76028.7852 0.0000 -4484.8669 -4475.4196 329585.6008 -4484.8669 -4475.4196 LINE MINIMIZER BRACKET: DX 0.000562098 0.000152594 DU -1.29377 0.0985312 DUDX -4612.71 -7.21509 1246.37 LINE MINIMIZER REDUCING GRADIENT FROM 10723.6 TO 10.7236 PRESSURE: 1630 -4598.3 -130.511 -103.823 -130.511 -4653.79 26.1302 -103.823 26.1302 -4233.39 GPRESSURE: 1630 -4592.22 -129.238 -107.952 -131.546 -4641.02 30.0293 -105.803 29.7562 -4223.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 2539.8119 3596.1076 5597.9037 10.3974 -89699.4094 1921.1136 0.0000 0.0000 0.0000 -76034.0752 0.0000 -76034.0752 -76034.0752 0.0000 -4495.1596 -4485.6460 329585.6008 -4495.1596 -4485.6460 PRESSURE: 1631 -4606.24 -126.826 -102.63 -126.826 -4670.53 28.4388 -102.63 28.4388 -4247.97 GPRESSURE: 1631 -4597.65 -126.498 -106.616 -130.409 -4653.19 31.7705 -103.992 30.9199 -4237.42 ENERGY: 1631 2541.2988 3596.8454 5597.7296 10.4345 -89703.2652 1921.9662 0.0000 0.0000 0.0000 -76034.9906 0.0000 -76034.9906 -76034.9906 0.0000 -4508.2458 -4496.0892 329585.6008 -4508.2458 -4496.0892 PRESSURE: 1632 -4630.73 -119.379 -99.7406 -119.379 -4712.55 32.7925 -99.7406 32.7925 -4285.5 GPRESSURE: 1632 -4609.2 -121.037 -103.614 -128.216 -4678.37 35.3721 -100.069 33.2786 -4265.6 ENERGY: 1632 2553.1297 3601.6955 5597.5385 10.6688 -89711.4393 1924.6331 0.0000 0.0000 0.0000 -76023.7737 0.0000 -76023.7737 -76023.7737 0.0000 -4542.9257 -4517.7254 329585.6008 -4542.9257 -4517.7254 LINE MINIMIZER BRACKET: DX 0.000694417 0.00138883 DU -0.915387 11.2169 DUDX -4473.32 1800.13 14449.9 PRESSURE: 1633 -4603.61 -127.896 -102.989 -127.896 -4665.37 27.7693 -102.989 27.7693 -4243.4 GPRESSURE: 1633 -4596.02 -127.29 -107.011 -130.739 -4649.63 31.2548 -104.522 30.5729 -4233.36 ENERGY: 1633 2540.5670 3596.5171 5597.7745 10.4183 -89702.0971 1921.6885 0.0000 0.0000 0.0000 -76035.1317 0.0000 -76035.1317 -76035.1317 0.0000 -4504.1302 -4493.0015 329585.6008 -4504.1302 -4493.0015 LINE MINIMIZER BRACKET: DX 0.000493983 0.000200434 DU -1.05654 0.141154 DUDX -4473.32 -13.5512 1800.13 PRESSURE: 1634 -4603.9 -127.779 -102.948 -127.779 -4665.91 27.8435 -102.948 27.8435 -4243.86 GPRESSURE: 1634 -4596.21 -127.202 -106.967 -130.696 -4650.01 31.3121 -104.464 30.6149 -4233.78 ENERGY: 1634 2540.6291 3596.5457 5597.7698 10.4197 -89702.2327 1921.7151 0.0000 0.0000 0.0000 -76035.1532 0.0000 -76035.1532 -76035.1532 0.0000 -4504.5538 -4493.3317 329585.6008 -4504.5538 -4493.3317 LINE MINIMIZER BRACKET: DX 2.00434e-05 0.00018039 DU -0.0214929 0.162646 DUDX -13.5512 167.826 1800.13 PRESSURE: 1635 -4603.87 -127.789 -102.949 -127.789 -4665.86 27.8324 -102.949 27.8324 -4243.82 GPRESSURE: 1635 -4596.19 -127.208 -106.968 -130.699 -4649.97 31.3031 -104.466 30.607 -4233.74 ENERGY: 1635 2540.6228 3596.5428 5597.7703 10.4196 -89702.2217 1921.7125 0.0000 0.0000 0.0000 -76035.1538 0.0000 -76035.1538 -76035.1538 0.0000 -4504.5143 -4493.3013 329585.6008 -4504.5143 -4493.3013 LINE MINIMIZER BRACKET: DX 1.8039e-05 2.00434e-06 DU -0.0220567 0.000563752 DUDX -13.5512 149.706 167.826 PRESSURE: 1636 -4603.84 -127.797 -102.953 -127.797 -4665.81 27.8278 -102.953 27.8278 -4243.77 GPRESSURE: 1636 -4596.16 -127.213 -106.972 -130.699 -4649.94 31.2999 -104.471 30.605 -4233.7 ENERGY: 1636 2540.6171 3596.5402 5597.7707 10.4194 -89702.2064 1921.7101 0.0000 0.0000 0.0000 -76035.1489 0.0000 -76035.1489 -76035.1489 0.0000 -4504.4725 -4493.2679 329585.6008 -4504.4725 -4493.2679 LINE MINIMIZER BRACKET: DX 1.8039e-06 2.00434e-06 DU -0.00489169 0.000563752 DUDX 133.343 149.706 167.826 PRESSURE: 1637 -4603.87 -127.789 -102.949 -127.789 -4665.86 27.8324 -102.949 27.8324 -4243.82 GPRESSURE: 1637 -4596.19 -127.208 -106.968 -130.699 -4649.97 31.3031 -104.466 30.607 -4233.74 ENERGY: 1637 2540.6228 3596.5428 5597.7703 10.4196 -89702.2217 1921.7125 0.0000 0.0000 0.0000 -76035.1538 0.0000 -76035.1538 -76035.1538 0.0000 -4504.5143 -4493.3013 329585.6008 -4504.5143 -4493.3013 LINE MINIMIZER REDUCING GRADIENT FROM 10205.7 TO 10.2057 PRESSURE: 1638 -4607.04 -126.293 -100.73 -126.293 -4661.05 33.8292 -100.73 33.8292 -4239.79 GPRESSURE: 1638 -4597.59 -124.614 -104.187 -129.489 -4644.4 34.6318 -101.095 34.488 -4226.09 ENERGY: 1638 2539.2492 3596.5563 5597.6078 10.4587 -89706.0613 1922.0188 0.0000 0.0000 0.0000 -76040.1704 0.0000 -76040.1704 -76040.1704 0.0000 -4502.6255 -4489.3622 329585.6008 -4502.6255 -4489.3622 PRESSURE: 1639 -4612.96 -124.727 -98.3472 -124.727 -4658.91 39.7271 -98.3472 39.7271 -4238.56 GPRESSURE: 1639 -4599.27 -121.94 -101.283 -128.218 -4639.04 37.957 -97.6114 38.3265 -4218.83 ENERGY: 1639 2540.7484 3597.6309 5597.5000 10.5588 -89710.0746 1922.6295 0.0000 0.0000 0.0000 -76041.0071 0.0000 -76041.0071 -76041.0071 0.0000 -4503.4797 -4485.7129 329585.6008 -4503.4797 -4485.7129 PRESSURE: 1640 -4632.86 -121.8 -93.3434 -121.8 -4662.73 51.294 -93.3434 51.294 -4243.91 GPRESSURE: 1640 -4603.24 -116.793 -95.3619 -125.909 -4628.98 44.6578 -90.5819 45.9848 -4204.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 2552.4011 3602.9651 5597.4495 10.9412 -89718.4591 1924.8320 0.0000 0.0000 0.0000 -76029.8701 0.0000 -76029.8701 -76029.8701 0.0000 -4513.1653 -4479.0171 329585.6008 -4513.1653 -4479.0171 LINE MINIMIZER BRACKET: DX 0.000697149 0.0013943 DU -0.836706 11.137 DUDX -4171.99 1893.01 14153.8 PRESSURE: 1641 -4610.84 -125.207 -99.0742 -125.207 -4659.27 37.9512 -99.0742 37.9512 -4238.62 GPRESSURE: 1641 -4598.71 -122.756 -102.166 -128.607 -4640.65 36.9606 -98.6675 37.1776 -4221 ENERGY: 1641 2539.9842 3597.1894 5597.5272 10.5217 -89708.8149 1922.4093 0.0000 0.0000 0.0000 -76041.1831 0.0000 -76041.1831 -76041.1831 0.0000 -4502.9124 -4486.7844 329585.6008 -4502.9124 -4486.7844 LINE MINIMIZER BRACKET: DX 0.000483824 0.000213325 DU -1.01268 0.17597 DUDX -4171.99 33.1613 1893.01 PRESSURE: 1642 -4610.36 -125.32 -99.2502 -125.32 -4659.37 37.5396 -99.2502 37.5396 -4238.62 GPRESSURE: 1642 -4598.55 -122.948 -102.38 -128.7 -4640.99 36.7246 -98.9188 36.9066 -4221.44 ENERGY: 1642 2539.8484 3597.1031 5597.5341 10.5141 -89708.4992 1922.3636 0.0000 0.0000 0.0000 -76041.1360 0.0000 -76041.1360 -76041.1360 0.0000 -4502.7815 -4486.9928 329585.6008 -4502.7815 -4486.9928 LINE MINIMIZER BRACKET: DX 4.83824e-05 0.000213325 DU -0.047057 0.17597 DUDX -388.081 33.1613 1893.01 PRESSURE: 1643 -4610.79 -125.224 -99.0927 -125.224 -4659.27 37.9026 -99.0927 37.9026 -4238.63 GPRESSURE: 1643 -4598.7 -122.782 -102.188 -128.621 -4640.67 36.9296 -98.6941 37.1429 -4221.04 ENERGY: 1643 2539.9700 3597.1805 5597.5279 10.5209 -89708.7812 1922.4047 0.0000 0.0000 0.0000 -76041.1772 0.0000 -76041.1772 -76041.1772 0.0000 -4502.8963 -4486.8029 329585.6008 -4502.8963 -4486.8029 LINE MINIMIZER BRACKET: DX 4.83824e-06 0.000213325 DU -0.00586911 0.17597 DUDX -8.96768 33.1613 1893.01 LINE MINIMIZER REDUCING GRADIENT FROM 11011.1 TO 11.0111 PRESSURE: 1644 -4604.56 -126.167 -101.182 -126.167 -4658.54 37.0834 -101.182 37.0834 -4239.79 GPRESSURE: 1644 -4593.4 -123.273 -104.292 -128.692 -4644.07 35.6462 -98.1421 35.7104 -4221.06 ENERGY: 1644 2539.4988 3597.3374 5597.3054 10.5937 -89712.9705 1922.1864 0.0000 0.0000 0.0000 -76046.0488 0.0000 -76046.0488 -76046.0488 0.0000 -4500.9619 -4486.1753 329585.6008 -4500.9619 -4486.1753 PRESSURE: 1645 -4601.16 -127.304 -103.098 -127.304 -4660.68 36.2807 -103.098 36.2807 -4243.75 GPRESSURE: 1645 -4588.33 -123.941 -106.279 -128.959 -4647.73 34.4891 -97.4862 34.3768 -4221.35 ENERGY: 1645 2542.6133 3598.6695 5597.1332 10.7030 -89717.2849 1922.3090 0.0000 0.0000 0.0000 -76045.8568 0.0000 -76045.8568 -76045.8568 0.0000 -4501.8623 -4485.8037 329585.6008 -4501.8623 -4485.8037 LINE MINIMIZER BRACKET: DX 0.00066652 0.00066652 DU -4.87162 0.192014 DUDX -11011.1 -3487.32 4077.9 PRESSURE: 1646 -4602.63 -126.619 -102.109 -126.619 -4659.21 36.6843 -102.109 36.6843 -4241.28 GPRESSURE: 1646 -4591.02 -123.513 -105.246 -128.742 -4645.77 35.0687 -97.871 35.0556 -4221.17 ENERGY: 1646 2540.4912 3597.8065 5597.2196 10.6396 -89714.9586 1922.1995 0.0000 0.0000 0.0000 -76046.6022 0.0000 -76046.6022 -76046.6022 0.0000 -4501.0394 -4485.9846 329585.6008 -4501.0394 -4485.9846 LINE MINIMIZER BRACKET: DX 0.00030783 0.00035869 DU -0.553358 0.745372 DUDX -3487.32 0.860552 4077.9 LINE MINIMIZER REDUCING GRADIENT FROM 10456.3 TO 10.4563 PRESSURE: 1647 -4597.46 -125.89 -103.738 -125.89 -4651.7 33.5396 -103.738 33.5396 -4234.55 GPRESSURE: 1647 -4589.91 -123.547 -106.848 -128.46 -4643.09 32.4009 -98.0948 31.9798 -4220.04 ENERGY: 1647 2540.4278 3597.4533 5597.0544 10.6283 -89717.2217 1922.0731 0.0000 0.0000 0.0000 -76049.5848 0.0000 -76049.5848 -76049.5848 0.0000 -4494.5690 -4484.3483 329585.6008 -4494.5690 -4484.3483 PRESSURE: 1648 -4592.87 -125.101 -105.431 -125.101 -4644.86 30.3853 -105.431 30.3853 -4228.6 GPRESSURE: 1648 -4588.76 -123.516 -108.523 -128.117 -4640.46 29.7493 -98.3968 28.9123 -4219.09 ENERGY: 1648 2541.1204 3597.3666 5596.9005 10.6268 -89719.5344 1922.0273 0.0000 0.0000 0.0000 -76051.4928 0.0000 -76051.4928 -76051.4928 0.0000 -4488.7767 -4482.7681 329585.6008 -4488.7767 -4482.7681 PRESSURE: 1649 -4585.77 -123.608 -108.579 -123.608 -4633.44 23.9758 -108.579 23.9758 -4218.44 GPRESSURE: 1649 -4586.64 -123.522 -111.658 -127.51 -4635.62 24.413 -98.8072 22.7352 -4217.08 ENERGY: 1649 2544.7754 3597.9926 5596.6269 10.6531 -89724.3080 1922.1872 0.0000 0.0000 0.0000 -76052.0728 0.0000 -76052.0728 -76052.0728 0.0000 -4479.2163 -4479.7798 329585.6008 -4479.2163 -4479.7798 PRESSURE: 1650 -4579.3 -120.834 -114.353 -120.834 -4618.57 11.1683 -114.353 11.1683 -4205.76 GPRESSURE: 1650 -4582.56 -123.687 -117.504 -126.485 -4626.46 14.0288 -99.2566 10.6517 -4213.35 TIMING: 1650 CPU: 16.7105, 0.0096745/step Wall: 16.7105, 0.00967448/step, 0.00631528 hours remaining, 3622.347656 MB of memory 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 2561.1909 3602.4406 5596.2171 10.8250 -89734.2359 1923.5892 0.0000 0.0000 0.0000 -76039.9731 0.0000 -76039.9731 -76039.9731 0.0000 -4467.8770 -4474.1215 329585.6008 -4467.8770 -4474.1215 LINE MINIMIZER BRACKET: DX 0.000675422 0.00135084 DU -0.579975 12.0997 DUDX -4040.35 2410.18 15456.7 PRESSURE: 1651 -4588.09 -124.095 -107.415 -124.095 -4637.36 26.2875 -107.415 26.2875 -4221.92 GPRESSURE: 1651 -4587.42 -123.459 -110.496 -127.672 -4637.39 26.3175 -98.6466 24.9535 -4217.84 ENERGY: 1651 2543.0756 3597.6378 5596.7224 10.6388 -89722.5496 1922.0884 0.0000 0.0000 0.0000 -76052.3866 0.0000 -76052.3866 -76052.3866 0.0000 -4482.4561 -4480.8852 329585.6008 -4482.4561 -4480.8852 LINE MINIMIZER BRACKET: DX 0.000426423 0.000248999 DU -0.893835 0.31386 DUDX -4040.35 27.5481 2410.18 PRESSURE: 1652 -4588.46 -124.19 -107.206 -124.19 -4638.05 26.6958 -107.206 26.6958 -4222.51 GPRESSURE: 1652 -4587.49 -123.46 -110.288 -127.71 -4637.68 26.6587 -98.6108 25.3468 -4217.94 ENERGY: 1652 2542.8257 3597.5915 5596.7394 10.6369 -89722.2162 1922.0762 0.0000 0.0000 0.0000 -76052.3464 0.0000 -76052.3464 -76052.3464 0.0000 -4483.0065 -4481.0365 329585.6008 -4483.0065 -4481.0365 LINE MINIMIZER BRACKET: DX 4.26423e-05 0.000248999 DU -0.0402216 0.31386 DUDX -379.629 27.5481 2410.18 PRESSURE: 1653 -4588.14 -124.103 -107.397 -124.103 -4637.44 26.3245 -107.397 26.3245 -4221.99 GPRESSURE: 1653 -4587.44 -123.456 -110.477 -127.673 -4637.44 26.3478 -98.6452 24.9883 -4217.86 ENERGY: 1653 2543.0500 3597.6330 5596.7241 10.6386 -89722.5249 1922.0871 0.0000 0.0000 0.0000 -76052.3920 0.0000 -76052.3920 -76052.3920 0.0000 -4482.5208 -4480.9103 329585.6008 -4482.5208 -4480.9103 LINE MINIMIZER BRACKET: DX 3.83781e-05 4.26423e-06 DU -0.0456105 0.00538897 DUDX -379.629 -13.1508 27.5481 PRESSURE: 1654 -4588.14 -124.102 -107.399 -124.102 -4637.43 26.3211 -107.399 26.3211 -4221.98 GPRESSURE: 1654 -4587.44 -123.456 -110.48 -127.673 -4637.43 26.3451 -98.6459 24.985 -4217.86 ENERGY: 1654 2543.0526 3597.6334 5596.7240 10.6386 -89722.5275 1922.0872 0.0000 0.0000 0.0000 -76052.3916 0.0000 -76052.3916 -76052.3916 0.0000 -4482.5144 -4480.9079 329585.6008 -4482.5144 -4480.9079 LINE MINIMIZER BRACKET: DX 3.83781e-05 4.26423e-07 DU -0.0456105 0.000411162 DUDX -379.629 -13.1508 -9.07055 PRESSURE: 1655 -4588.14 -124.103 -107.397 -124.103 -4637.44 26.3245 -107.397 26.3245 -4221.99 GPRESSURE: 1655 -4587.44 -123.456 -110.477 -127.673 -4637.44 26.3478 -98.6452 24.9883 -4217.86 ENERGY: 1655 2543.0500 3597.6330 5596.7241 10.6386 -89722.5249 1922.0871 0.0000 0.0000 0.0000 -76052.3920 0.0000 -76052.3920 -76052.3920 0.0000 -4482.5208 -4480.9103 329585.6008 -4482.5208 -4480.9103 LINE MINIMIZER REDUCING GRADIENT FROM 10202.5 TO 10.2025 PRESSURE: 1656 -4580.39 -121.383 -104.229 -121.383 -4630.85 26.5061 -104.229 26.5061 -4211.11 GPRESSURE: 1656 -4585.32 -121.179 -106.922 -124.77 -4636.68 27.6233 -94.6867 25.6481 -4213.25 ENERGY: 1656 2542.1012 3597.4637 5596.3905 10.5910 -89726.5114 1922.6435 0.0000 0.0000 0.0000 -76057.3214 0.0000 -76057.3214 -76057.3214 0.0000 -4474.1170 -4478.4191 329585.6008 -4474.1170 -4478.4191 PRESSURE: 1657 -4575.29 -118.608 -100.917 -118.608 -4626.82 26.499 -100.917 26.499 -4202.78 GPRESSURE: 1657 -4583.41 -118.788 -103.317 -121.781 -4636.12 28.7935 -90.6978 26.1787 -4208.85 ENERGY: 1657 2543.6185 3598.3615 5596.1029 10.5850 -89730.7165 1923.5311 0.0000 0.0000 0.0000 -76058.5174 0.0000 -76058.5174 -76058.5174 0.0000 -4468.2988 -4476.1274 329585.6008 -4468.2988 -4476.1274 PRESSURE: 1658 -4572.73 -113.43 -93.8241 -113.43 -4626.47 26.2478 -93.8241 26.2478 -4193.39 GPRESSURE: 1658 -4579.83 -114.211 -95.9079 -116.04 -4635.62 31.1831 -82.6056 27.2389 -4200.27 ENERGY: 1658 2554.0727 3603.3522 5595.6674 10.7006 -89739.6643 1926.3950 0.0000 0.0000 0.0000 -76049.4764 0.0000 -76049.4764 -76049.4764 0.0000 -4464.1956 -4471.9103 329585.6008 -4464.1956 -4471.9103 LINE MINIMIZER BRACKET: DX 0.000673971 0.00134794 DU -1.19605 9.04104 DUDX -4593.43 1049.42 12483.6 PRESSURE: 1659 -4576.07 -119.099 -101.585 -119.099 -4627.38 26.5143 -101.585 26.5143 -4204.16 GPRESSURE: 1659 -4583.79 -119.213 -104.032 -122.314 -4636.22 28.585 -91.4838 26.0884 -4209.67 ENERGY: 1659 2543.1499 3598.1141 5596.1528 10.5830 -89729.9349 1923.3401 0.0000 0.0000 0.0000 -76058.5949 0.0000 -76058.5949 -76058.5949 0.0000 -4469.2041 -4476.5586 329585.6008 -4469.2041 -4476.5586 LDB: ============= START OF LOAD BALANCING ============== 38.5245 LDB: ============== END OF LOAD BALANCING =============== 38.5246 LDB: =============== DONE WITH MIGRATION ================ 38.5256 LINE MINIMIZER BRACKET: DX 0.000548747 0.000125224 DU -1.27353 0.0774826 DUDX -4593.43 -1.91334 1049.42 LINE MINIMIZER REDUCING GRADIENT FROM 10093.2 TO 10.0932 Info: useSync: 1 useProxySync: 0 PRESSURE: 1660 -4572.1 -122.169 -103.781 -122.169 -4623.87 25.7795 -103.781 25.7795 -4210.43 GPRESSURE: 1660 -4579.7 -121.798 -104.968 -123.875 -4630.53 28.592 -93.488 26.559 -4211.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 2541.4718 3597.8127 5595.9403 10.5472 -89733.8110 1924.6164 0.0000 0.0000 0.0000 -76063.4225 0.0000 -76063.4225 -76063.4225 0.0000 -4468.7988 -4473.7881 329585.6008 -4468.7988 -4473.7881 PRESSURE: 1661 -4570.45 -125.141 -106.059 -125.141 -4622.75 24.9858 -106.059 24.9858 -4219.05 GPRESSURE: 1661 -4575.58 -124.245 -106.027 -125.296 -4624.93 28.6509 -95.6381 27.0481 -4212.65 ENERGY: 1661 2542.5729 3598.4561 5595.7699 10.5375 -89737.7657 1926.2477 0.0000 0.0000 0.0000 -76064.1816 0.0000 -76064.1816 -76064.1816 0.0000 -4470.7515 -4471.0535 329585.6008 -4470.7515 -4471.0535 PRESSURE: 1662 -4574.33 -131.251 -110.117 -131.251 -4627.7 22.9568 -110.117 22.9568 -4243.69 GPRESSURE: 1662 -4567.28 -129.151 -107.733 -128.207 -4614 28.6004 -99.605 27.8531 -4216.21 ENERGY: 1662 2553.1372 3602.5756 5595.5556 10.5967 -89746.1447 1930.6910 0.0000 0.0000 0.0000 -76053.5885 0.0000 -76053.5885 -76053.5885 0.0000 -4481.9063 -4465.8288 329585.6008 -4481.9063 -4465.8288 LINE MINIMIZER BRACKET: DX 0.000667725 0.00133545 DU -0.759065 10.593 DUDX -4149.9 1835.71 13986.8 PRESSURE: 1663 -4570.76 -124.231 -105.379 -124.231 -4622.91 25.2254 -105.379 25.2254 -4216.23 GPRESSURE: 1663 -4576.91 -123.5 -105.721 -124.869 -4626.72 28.6186 -94.9919 26.8839 -4212.26 ENERGY: 1663 2541.9361 3598.1567 5595.8180 10.5377 -89736.5932 1925.7045 0.0000 0.0000 0.0000 -76064.4402 0.0000 -76064.4402 -76064.4402 0.0000 -4469.9651 -4471.9630 329585.6008 -4469.9651 -4471.9630 LINE MINIMIZER BRACKET: DX 0.000461543 0.000206181 DU -1.01771 0.25864 DUDX -4149.9 -17.7652 1835.71 PRESSURE: 1664 -4570.73 -124.328 -105.437 -124.328 -4622.89 25.2135 -105.437 25.2135 -4216.49 GPRESSURE: 1664 -4576.79 -123.581 -105.741 -124.918 -4626.54 28.6332 -95.0469 26.9127 -4212.3 ENERGY: 1664 2541.9878 3598.1826 5595.8130 10.5375 -89736.7122 1925.7573 0.0000 0.0000 0.0000 -76064.4340 0.0000 -76064.4340 -76064.4340 0.0000 -4470.0362 -4471.8750 329585.6008 -4470.0362 -4471.8750 LINE MINIMIZER BRACKET: DX 0.000461543 2.06181e-05 DU -1.01771 0.00618043 DUDX -4149.9 -17.7652 167.381 PRESSURE: 1665 -4570.76 -124.241 -105.384 -124.241 -4622.9 25.2231 -105.384 25.2231 -4216.26 GPRESSURE: 1665 -4576.89 -123.508 -105.722 -124.874 -4626.7 28.6189 -94.9968 26.8857 -4212.27 ENERGY: 1665 2541.9411 3598.1592 5595.8175 10.5377 -89736.6051 1925.7098 0.0000 0.0000 0.0000 -76064.4398 0.0000 -76064.4398 -76064.4398 0.0000 -4469.9721 -4471.9542 329585.6008 -4469.9721 -4471.9542 LINE MINIMIZER BRACKET: DX 0.000461543 2.06181e-06 DU -1.01771 0.000425391 DUDX -4149.9 -17.7652 0.724032 LINE MINIMIZER REDUCING GRADIENT FROM 11206.6 TO 11.2066 PRESSURE: 1666 -4579.64 -122.832 -104.45 -122.832 -4630.68 24.3681 -104.45 24.3681 -4217.98 GPRESSURE: 1666 -4582.72 -123.204 -103.875 -123.778 -4628.11 28.0456 -95.2673 28.3697 -4211.54 ENERGY: 1666 2541.3921 3597.6007 5595.6565 10.5584 -89741.5681 1927.1071 0.0000 0.0000 0.0000 -76069.2533 0.0000 -76069.2533 -76069.2533 0.0000 -4476.0997 -4474.1254 329585.6008 -4476.0997 -4474.1254 PRESSURE: 1667 -4591.29 -121.513 -103.274 -121.513 -4641.09 23.4272 -103.274 23.4272 -4222.58 GPRESSURE: 1667 -4588.69 -122.924 -101.811 -122.713 -4629.64 27.4991 -95.3601 29.8704 -4211.15 ENERGY: 1667 2543.7437 3598.0549 5595.5474 10.6166 -89746.7783 1928.9233 0.0000 0.0000 0.0000 -76069.8924 0.0000 -76069.8924 -76069.8924 0.0000 -4484.9885 -4476.4921 329585.6008 -4484.9885 -4476.4921 PRESSURE: 1668 -4622.45 -119.232 -100.648 -119.232 -4669.5 21.2928 -100.648 21.2928 -4240.14 GPRESSURE: 1668 -4600.54 -122.523 -97.4822 -120.753 -4632.75 26.5028 -95.3684 32.9606 -4211.02 ENERGY: 1668 2557.2034 3601.9985 5595.4815 10.8448 -89757.7543 1933.9679 0.0000 0.0000 0.0000 -76058.2582 0.0000 -76058.2582 -76058.2582 0.0000 -4510.6965 -4481.4370 329585.6008 -4510.6965 -4481.4370 LINE MINIMIZER BRACKET: DX 0.000626001 0.001252 DU -0.639062 11.6342 DUDX -4458.48 2358.11 16266.1 PRESSURE: 1669 -4586.88 -121.946 -103.667 -121.946 -4637.15 23.79 -103.667 23.79 -4220.59 GPRESSURE: 1669 -4586.56 -123.001 -102.514 -123.065 -4629.09 27.7142 -95.3047 29.3676 -4211.19 ENERGY: 1669 2542.5930 3597.7814 5595.5796 10.5921 -89744.9025 1928.2397 0.0000 0.0000 0.0000 -76070.1166 0.0000 -76070.1166 -76070.1166 0.0000 -4481.5404 -4475.6117 329585.6008 -4481.5404 -4475.6117 LINE MINIMIZER BRACKET: DX 0.000407565 0.000218436 DU -0.863277 0.224216 DUDX -4458.48 -28.9306 2358.11 PRESSURE: 1670 -4587.3 -121.901 -103.637 -121.901 -4637.52 23.7466 -103.637 23.7466 -4220.76 GPRESSURE: 1670 -4586.77 -122.992 -102.453 -123.028 -4629.13 27.6852 -95.3214 29.4098 -4211.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 2542.6921 3597.8032 5595.5761 10.5943 -89745.0818 1928.3057 0.0000 0.0000 0.0000 -76070.1104 0.0000 -76070.1104 -76070.1104 0.0000 -4481.8621 -4475.6903 329585.6008 -4481.8621 -4475.6903 LINE MINIMIZER BRACKET: DX 0.000407565 2.18436e-05 DU -0.863277 0.00622792 DUDX -4458.48 -28.9306 209.343 PRESSURE: 1671 -4586.93 -121.945 -103.664 -121.945 -4637.19 23.7805 -103.664 23.7805 -4220.61 GPRESSURE: 1671 -4586.59 -123.003 -102.508 -123.064 -4629.09 27.7061 -95.3067 29.3667 -4211.19 ENERGY: 1671 2542.6028 3597.7835 5595.5793 10.5923 -89744.9235 1928.2463 0.0000 0.0000 0.0000 -76070.1194 0.0000 -76070.1194 -76070.1194 0.0000 -4481.5760 -4475.6231 329585.6008 -4481.5760 -4475.6231 LINE MINIMIZER BRACKET: DX 2.18436e-06 1.96592e-05 DU -0.00274798 0.0089759 DUDX -28.9306 -5.13944 209.343 LINE MINIMIZER REDUCING GRADIENT FROM 9897.79 TO 9.89779 PRESSURE: 1672 -4597.18 -118.073 -99.8718 -118.073 -4652.81 21.4993 -99.8718 21.4993 -4233.81 GPRESSURE: 1672 -4594.31 -121.432 -99.2046 -121.402 -4640.37 25.3984 -93.903 27.1449 -4223.25 ENERGY: 1672 2542.2459 3597.2563 5595.3854 10.6526 -89750.4638 1930.1186 0.0000 0.0000 0.0000 -76074.8051 0.0000 -76074.8051 -76074.8051 0.0000 -4494.6008 -4485.9786 329585.6008 -4494.6008 -4485.9786 PRESSURE: 1673 -4609.83 -114.35 -96.0155 -114.35 -4670.81 19.1358 -96.0155 19.1358 -4249.39 GPRESSURE: 1673 -4602.08 -119.97 -95.8628 -119.845 -4651.77 23.1078 -92.4673 24.9298 -4235.39 ENERGY: 1673 2544.3267 3597.7142 5595.2365 10.7507 -89756.1622 1932.3904 0.0000 0.0000 0.0000 -76075.7437 0.0000 -76075.7437 -76075.7437 0.0000 -4510.0087 -4496.4112 329585.6008 -4510.0087 -4496.4112 PRESSURE: 1674 -4642.27 -107.022 -87.932 -107.022 -4713.35 14.3439 -87.932 14.3439 -4287.62 GPRESSURE: 1674 -4617.64 -117 -88.8538 -116.742 -4674.27 18.7809 -89.3114 20.7297 -4259.79 ENERGY: 1674 2555.8424 3601.5880 5595.0714 11.0585 -89767.9394 1938.2676 0.0000 0.0000 0.0000 -76066.1115 0.0000 -76066.1115 -76066.1115 0.0000 -4547.7491 -4517.2336 329585.6008 -4547.7491 -4517.2336 LINE MINIMIZER BRACKET: DX 0.000659292 0.00131858 DU -0.938608 9.63213 DUDX -4230.11 1494.5 13168.6 PRESSURE: 1675 -4606.36 -115.292 -96.9559 -115.292 -4665.98 19.7344 -96.9559 19.7344 -4245.19 GPRESSURE: 1675 -4600.09 -120.335 -96.6686 -120.236 -4648.85 23.6776 -92.7826 25.4859 -4232.28 ENERGY: 1675 2543.5613 3597.5031 5595.2704 10.7220 -89754.6918 1931.7689 0.0000 0.0000 0.0000 -76075.8662 0.0000 -76075.8662 -76075.8662 0.0000 -4505.8422 -4493.7414 329585.6008 -4505.8422 -4493.7414 LINE MINIMIZER BRACKET: DX 0.000490468 0.000168824 DU -1.06111 0.122503 DUDX -4230.11 22.5124 1494.5 PRESSURE: 1676 -4605.38 -115.558 -97.24 -115.558 -4664.63 19.9125 -97.24 19.9125 -4243.96 GPRESSURE: 1676 -4599.51 -120.435 -96.9139 -120.341 -4648.02 23.8499 -92.886 25.6531 -4231.35 ENERGY: 1676 2543.3689 3597.4539 5595.2807 10.7141 -89754.2617 1931.5936 0.0000 0.0000 0.0000 -76075.8505 0.0000 -76075.8505 -76075.8505 0.0000 -4504.6551 -4492.9600 329585.6008 -4504.6551 -4492.9600 LINE MINIMIZER BRACKET: DX 4.90468e-05 0.000168824 DU -0.0157048 0.122503 DUDX -404.224 22.5124 1494.5 PRESSURE: 1677 -4606.25 -115.316 -96.9829 -115.316 -4665.84 19.7548 -96.9829 19.7548 -4245.07 GPRESSURE: 1677 -4600.03 -120.343 -96.6913 -120.243 -4648.76 23.6973 -92.791 25.5052 -4232.19 ENERGY: 1677 2543.5414 3597.4979 5595.2714 10.7212 -89754.6461 1931.7513 0.0000 0.0000 0.0000 -76075.8630 0.0000 -76075.8630 -76075.8630 0.0000 -4505.7199 -4493.6602 329585.6008 -4505.7199 -4493.6602 LINE MINIMIZER BRACKET: DX 4.90468e-06 0.000168824 DU -0.00320838 0.122503 DUDX -20.2742 22.5124 1494.5 PRESSURE: 1678 -4606.34 -115.294 -96.9586 -115.294 -4665.97 19.7361 -96.9586 19.7361 -4245.17 GPRESSURE: 1678 -4600.08 -120.336 -96.6708 -120.237 -4648.85 23.6792 -92.7835 25.4875 -4232.27 ENERGY: 1678 2543.5593 3597.5026 5595.2705 10.7219 -89754.6865 1931.7671 0.0000 0.0000 0.0000 -76075.8652 0.0000 -76075.8652 -76075.8652 0.0000 -4505.8291 -4493.7324 329585.6008 -4505.8291 -4493.7324 LINE MINIMIZER BRACKET: DX 4.90468e-07 0.000168824 DU -0.000989537 0.122503 DUDX 18.2426 22.5124 1494.5 PRESSURE: 1679 -4606.36 -115.292 -96.9559 -115.292 -4665.98 19.7344 -96.9559 19.7344 -4245.19 GPRESSURE: 1679 -4600.09 -120.335 -96.6686 -120.236 -4648.85 23.6776 -92.7826 25.4859 -4232.28 ENERGY: 1679 2543.5613 3597.5031 5595.2704 10.7220 -89754.6917 1931.7689 0.0000 0.0000 0.0000 -76075.8661 0.0000 -76075.8661 -76075.8661 0.0000 -4505.8422 -4493.7414 329585.6008 -4505.8422 -4493.7414 LDB: ============= START OF LOAD BALANCING ============== 38.7213 LDB: Largest compute 3029 load 0.021598 is 13.0% of average load 0.165599 LDB: Average compute 0.005472 is 3.3% of average load 0.165599 LDB: TIME 38.7235 LOAD: AVG 0.165599 MAX 0.179607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3622.35 MB LDB: TIME 38.7251 LOAD: AVG 0.165599 MAX 0.179607 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3622.35 MB LDB: TIME 38.7283 LOAD: AVG 0.165599 MAX 0.174806 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3622.35 MB LDB: ============== END OF LOAD BALANCING =============== 38.7302 LDB: =============== DONE WITH MIGRATION ================ 38.7327 LINE MINIMIZER REDUCING GRADIENT FROM 8567.41 TO 8.56741 Info: useSync: 1 useProxySync: 0 PRESSURE: 1680 -4605.05 -115.169 -94.9587 -115.169 -4656.77 21.0271 -94.9587 21.0271 -4251.55 GPRESSURE: 1680 -4597.94 -121.177 -96.4955 -121.463 -4639.2 22.7447 -94.5722 23.1703 -4235.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 2542.4622 3597.0176 5595.0753 10.7128 -89758.4456 1933.1019 0.0000 0.0000 0.0000 -76080.0757 0.0000 -76080.0757 -76080.0757 0.0000 -4504.4561 -4490.9024 329585.6008 -4504.4561 -4490.9024 PRESSURE: 1681 -4606.08 -115.115 -92.778 -115.115 -4649.71 22.4576 -92.778 22.4576 -4260.21 GPRESSURE: 1681 -4596.04 -122.071 -96.1644 -122.76 -4629.7 22.0113 -96.2111 21.0501 -4239.11 ENERGY: 1681 2543.6328 3597.3639 5594.9140 10.7294 -89762.4746 1934.7810 0.0000 0.0000 0.0000 -76081.0535 0.0000 -76081.0535 -76081.0535 0.0000 -4505.3327 -4488.2832 329585.6008 -4505.3327 -4488.2832 PRESSURE: 1682 -4614.38 -115.272 -88.2059 -115.272 -4641.67 25.2963 -88.2059 25.2963 -4282.92 GPRESSURE: 1682 -4592.16 -124.104 -95.3532 -125.661 -4610.7 20.7125 -99.3559 17.0107 -4245.46 ENERGY: 1682 2552.7970 3600.5519 5594.6923 10.8396 -89770.6731 1939.2743 0.0000 0.0000 0.0000 -76072.5179 0.0000 -76072.5179 -76072.5179 0.0000 -4512.9875 -4482.7736 329585.6008 -4512.9875 -4482.7736 LINE MINIMIZER BRACKET: DX 0.000695325 0.00139065 DU -0.977792 8.53558 DUDX -3721.42 1159.47 11060.1 PRESSURE: 1683 -4605.72 -115.135 -93.2656 -115.135 -4651.16 22.1251 -93.2656 22.1251 -4258.03 GPRESSURE: 1683 -4596.53 -121.874 -96.2312 -122.477 -4631.87 22.1635 -95.8343 21.5133 -4238.27 ENERGY: 1683 2543.1697 3597.2129 5594.9475 10.7234 -89761.5669 1934.3702 0.0000 0.0000 0.0000 -76081.1432 0.0000 -76081.1432 -76081.1432 0.0000 -4504.9692 -4488.8884 329585.6008 -4504.9692 -4488.8884 LINE MINIMIZER BRACKET: DX 0.000538213 0.000157112 DU -1.06751 0.0897161 DUDX -3721.42 53.2215 1159.47 PRESSURE: 1684 -4605.6 -115.135 -93.4343 -115.135 -4651.65 22.0075 -93.4343 22.0075 -4257.34 GPRESSURE: 1684 -4596.66 -121.802 -96.2572 -122.372 -4632.59 22.213 -95.7079 21.6683 -4238.01 ENERGY: 1684 2543.0377 3597.1710 5594.9594 10.7216 -89761.2538 1934.2337 0.0000 0.0000 0.0000 -76081.1304 0.0000 -76081.1304 -76081.1304 0.0000 -4504.8646 -4489.0909 329585.6008 -4504.8646 -4489.0909 LINE MINIMIZER BRACKET: DX 5.38213e-05 0.000157112 DU -0.0128773 0.0897161 DUDX -325.338 53.2215 1159.47 PRESSURE: 1685 -4605.71 -115.131 -93.29 -115.131 -4651.21 22.1165 -93.29 22.1165 -4257.96 GPRESSURE: 1685 -4596.54 -121.863 -96.2414 -122.463 -4631.95 22.1714 -95.8293 21.5314 -4238.24 ENERGY: 1685 2543.1559 3597.2085 5594.9487 10.7232 -89761.5374 1934.3564 0.0000 0.0000 0.0000 -76081.1447 0.0000 -76081.1447 -76081.1447 0.0000 -4504.9602 -4488.9106 329585.6008 -4504.9602 -4488.9106 LINE MINIMIZER BRACKET: DX 4.84391e-05 5.38213e-06 DU -0.0143254 0.00144818 DUDX -325.338 15.3156 53.2215 PRESSURE: 1686 -4605.7 -115.135 -93.3046 -115.135 -4651.26 22.1002 -93.3046 22.1002 -4257.89 GPRESSURE: 1686 -4596.55 -121.86 -96.2439 -122.456 -4632.02 22.1701 -95.8173 21.5397 -4238.21 ENERGY: 1686 2543.1436 3597.2046 5594.9498 10.7230 -89761.5068 1934.3441 0.0000 0.0000 0.0000 -76081.1418 0.0000 -76081.1418 -76081.1418 0.0000 -4504.9476 -4488.9263 329585.6008 -4504.9476 -4488.9263 LINE MINIMIZER BRACKET: DX 4.84391e-06 5.38213e-06 DU -0.00290859 0.00144818 DUDX -18.7371 15.3156 53.2215 PRESSURE: 1687 -4605.71 -115.131 -93.2905 -115.131 -4651.22 22.115 -93.2905 22.115 -4257.96 GPRESSURE: 1687 -4596.54 -121.862 -96.2408 -122.461 -4631.96 22.1714 -95.8271 21.5324 -4238.24 ENERGY: 1687 2543.1546 3597.2081 5594.9488 10.7232 -89761.5353 1934.3552 0.0000 0.0000 0.0000 -76081.1454 0.0000 -76081.1454 -76081.1454 0.0000 -4504.9600 -4488.9132 329585.6008 -4504.9600 -4488.9132 LINE MINIMIZER BRACKET: DX 4.35952e-06 4.84391e-07 DU -0.00360627 0.000697686 DUDX -18.7371 11.9158 15.3156 PRESSURE: 1688 -4605.7 -115.131 -93.2915 -115.131 -4651.22 22.1137 -93.2915 22.1137 -4257.95 GPRESSURE: 1688 -4596.54 -121.861 -96.2406 -122.46 -4631.96 22.1714 -95.8258 21.5333 -4238.24 ENERGY: 1688 2543.1535 3597.2078 5594.9489 10.7232 -89761.5328 1934.3541 0.0000 0.0000 0.0000 -76081.1454 0.0000 -76081.1454 -76081.1454 0.0000 -4504.9593 -4488.9149 329585.6008 -4504.9593 -4488.9149 LINE MINIMIZER BRACKET: DX 3.92357e-06 4.35952e-07 DU -0.00360866 2.39145e-06 DUDX -18.7371 8.84287 11.9158 LINE MINIMIZER REDUCING GRADIENT FROM 9343.61 TO 9.34361 PRESSURE: 1689 -4602.49 -115.058 -92.3955 -115.058 -4650.7 23.0283 -92.3955 23.0283 -4251.18 GPRESSURE: 1689 -4595.06 -120.989 -95.9622 -121.227 -4634.89 21.3307 -97.6197 20.766 -4234.37 ENERGY: 1689 2542.2923 3597.2276 5594.7277 10.6913 -89766.3516 1936.1132 0.0000 0.0000 0.0000 -76085.2994 0.0000 -76085.2994 -76085.2994 0.0000 -4501.4584 -4488.1046 329585.6008 -4501.4584 -4488.1046 PRESSURE: 1690 -4601.93 -115.14 -91.4031 -115.14 -4652.6 23.7725 -91.4031 23.7725 -4246.62 GPRESSURE: 1690 -4593.99 -120.204 -95.6112 -120.093 -4638.1 20.4227 -99.3355 19.9397 -4230.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 2543.9868 3598.2065 5594.5437 10.6858 -89771.3756 1938.2260 0.0000 0.0000 0.0000 -76085.7269 0.0000 -76085.7269 -76085.7269 0.0000 -4500.3815 -4487.5322 329585.6008 -4500.3815 -4487.5322 PRESSURE: 1691 -4608.02 -115.428 -89.6572 -115.428 -4663.02 25.2877 -89.6572 25.2877 -4244.25 GPRESSURE: 1691 -4592.36 -118.55 -95.2115 -117.757 -4644.73 18.9856 -103.086 18.6987 -4222.96 ENERGY: 1691 2555.0587 3603.0439 5594.2884 10.7542 -89781.7533 1943.5975 0.0000 0.0000 0.0000 -76075.0105 0.0000 -76075.0105 -76075.0105 0.0000 -4505.0982 -4486.6838 329585.6008 -4505.0982 -4486.6838 LINE MINIMIZER BRACKET: DX 0.000655191 0.00131038 DU -0.427451 10.7163 DUDX -3548.96 2281.54 14086 PRESSURE: 1692 -4601.85 -115.106 -91.7692 -115.106 -4651.59 23.4717 -91.7692 23.4717 -4248.06 GPRESSURE: 1692 -4594.36 -120.513 -95.7246 -120.536 -4636.84 20.7529 -98.6486 20.2367 -4231.93 ENERGY: 1692 2543.0242 3597.7119 5594.6108 10.6848 -89769.3863 1937.3612 0.0000 0.0000 0.0000 -76085.9934 0.0000 -76085.9934 -76085.9934 0.0000 -4500.4996 -4487.7122 329585.6008 -4500.4996 -4487.7122 LINE MINIMIZER BRACKET: DX 0.000400441 0.00025475 DU -0.693973 0.266521 DUDX -3548.96 9.85978 2281.54 PRESSURE: 1693 -4601.87 -115.107 -91.8433 -115.107 -4651.46 23.4314 -91.8433 23.4314 -4248.33 GPRESSURE: 1693 -4594.43 -120.568 -95.7599 -120.613 -4636.64 20.8139 -98.5567 20.2923 -4232.18 ENERGY: 1693 2542.9080 3597.6473 5594.6218 10.6850 -89769.0808 1937.2303 0.0000 0.0000 0.0000 -76085.9882 0.0000 -76085.9882 -76085.9882 0.0000 -4500.5565 -4487.7496 329585.6008 -4500.5565 -4487.7496 LINE MINIMIZER BRACKET: DX 4.00441e-05 0.00025475 DU -0.00518785 0.266521 DUDX -346.748 9.85978 2281.54 PRESSURE: 1694 -4601.84 -115.105 -91.7756 -115.105 -4651.58 23.4681 -91.7756 23.4681 -4248.08 GPRESSURE: 1694 -4594.36 -120.517 -95.727 -120.543 -4636.81 20.7599 -98.6384 20.2427 -4231.96 ENERGY: 1694 2543.0121 3597.7053 5594.6119 10.6848 -89769.3525 1937.3481 0.0000 0.0000 0.0000 -76085.9903 0.0000 -76085.9903 -76085.9903 0.0000 -4500.5011 -4487.7122 329585.6008 -4500.5011 -4487.7122 LINE MINIMIZER BRACKET: DX 4.00441e-06 0.00025475 DU -0.0030907 0.266521 DUDX -25.7958 9.85978 2281.54 PRESSURE: 1695 -4601.85 -115.107 -91.7707 -115.107 -4651.59 23.4705 -91.7707 23.4705 -4248.06 GPRESSURE: 1695 -4594.36 -120.514 -95.7257 -120.538 -4636.83 20.753 -98.6486 20.2366 -4231.94 ENERGY: 1695 2543.0230 3597.7112 5594.6109 10.6848 -89769.3813 1937.3599 0.0000 0.0000 0.0000 -76085.9915 0.0000 -76085.9915 -76085.9915 0.0000 -4500.4979 -4487.7103 329585.6008 -4500.4979 -4487.7103 LINE MINIMIZER BRACKET: DX 4.00441e-07 0.00025475 DU -0.0018741 0.266521 DUDX 6.30518 9.85978 2281.54 PRESSURE: 1696 -4601.85 -115.106 -91.7692 -115.106 -4651.59 23.4717 -91.7692 23.4717 -4248.06 GPRESSURE: 1696 -4594.36 -120.513 -95.7246 -120.536 -4636.84 20.7529 -98.6486 20.2367 -4231.93 ENERGY: 1696 2543.0242 3597.7119 5594.6108 10.6848 -89769.3862 1937.3612 0.0000 0.0000 0.0000 -76085.9934 0.0000 -76085.9934 -76085.9934 0.0000 -4500.4996 -4487.7122 329585.6008 -4500.4996 -4487.7122 LINE MINIMIZER REDUCING GRADIENT FROM 10048.1 TO 10.0481 PRESSURE: 1697 -4596.7 -117.13 -90.1175 -117.13 -4638.84 21.5981 -90.1175 21.5981 -4243.92 GPRESSURE: 1697 -4593.66 -121.318 -91.5037 -120.904 -4630.88 18.6814 -96.7463 18.7229 -4234.02 ENERGY: 1697 2542.7485 3598.5423 5594.2869 10.6793 -89776.0366 1939.4234 0.0000 0.0000 0.0000 -76090.3561 0.0000 -76090.3561 -76090.3561 0.0000 -4493.1535 -4486.1838 329585.6008 -4493.1535 -4486.1838 PRESSURE: 1698 -4594.09 -119.281 -88.4249 -119.281 -4628.49 19.7914 -88.4249 19.7914 -4242.1 GPRESSURE: 1698 -4593.05 -122.176 -87.2542 -121.34 -4624.96 16.7863 -94.8166 17.383 -4236.04 ENERGY: 1698 2545.1584 3600.3430 5594.0059 10.7075 -89782.7071 1941.8425 0.0000 0.0000 0.0000 -76090.6498 0.0000 -76090.6498 -76090.6498 0.0000 -4488.2231 -4484.6823 329585.6008 -4488.2231 -4484.6823 PRESSURE: 1699 -4596.47 -123.767 -84.6769 -123.767 -4615.23 16.0978 -84.6769 16.0978 -4245.94 GPRESSURE: 1699 -4592.13 -123.877 -78.4027 -122.209 -4613.46 13.2643 -90.612 14.942 -4240.39 ENERGY: 1699 2558.0666 3606.8550 5593.5735 10.8650 -89796.3900 1947.8257 0.0000 0.0000 0.0000 -76079.2042 0.0000 -76079.2042 -76079.2042 0.0000 -4485.8824 -4481.9953 329585.6008 -4485.8824 -4481.9953 LINE MINIMIZER BRACKET: DX 0.000625825 0.00125165 DU -0.293714 11.4456 DUDX -3726.78 2633.47 15508.2 PRESSURE: 1700 -4594.89 -118.369 -89.1348 -118.369 -4632.6 20.5748 -89.1348 20.5748 -4242.52 GPRESSURE: 1700 -4593.3 -121.822 -89.0514 -121.161 -4627.48 17.5939 -95.6253 17.9557 -4235.13 TIMING: 1700 CPU: 17.2076, 0.00994126/step Wall: 17.2076, 0.00994128/step, 0.00635137 hours remaining, 3622.347656 MB of memory 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 2543.8074 3599.4604 5594.1199 10.6914 -89779.8594 1940.7712 0.0000 0.0000 0.0000 -76091.0091 0.0000 -76091.0091 -76091.0091 0.0000 -4490.0044 -4485.3008 329585.6008 -4490.0044 -4485.3008 LINE MINIMIZER BRACKET: DX 0.000360243 0.000265582 DU -0.653077 0.359363 DUDX -3726.78 -70.5754 2633.47 PRESSURE: 1701 -4594.83 -118.463 -89.0492 -118.463 -4632.19 20.4895 -89.0492 20.4895 -4242.47 GPRESSURE: 1701 -4593.31 -121.862 -88.8566 -121.183 -4627.25 17.5046 -95.5297 17.8897 -4235.22 ENERGY: 1701 2543.9207 3599.5408 5594.1081 10.6928 -89780.1624 1940.8753 0.0000 0.0000 0.0000 -76091.0248 0.0000 -76091.0248 -76091.0248 0.0000 -4489.8285 -4485.2602 329585.6008 -4489.8285 -4485.2602 LINE MINIMIZER BRACKET: DX 2.65582e-05 0.000239024 DU -0.0156339 0.374997 DUDX -70.5754 199.577 2633.47 PRESSURE: 1702 -4594.84 -118.456 -89.0576 -118.456 -4632.24 20.5039 -89.0576 20.5039 -4242.48 GPRESSURE: 1702 -4593.32 -121.861 -88.8788 -121.185 -4627.28 17.5196 -95.5395 17.9012 -4235.21 ENERGY: 1702 2543.9061 3599.5305 5594.1096 10.6926 -89780.1265 1940.8621 0.0000 0.0000 0.0000 -76091.0257 0.0000 -76091.0257 -76091.0257 0.0000 -4489.8534 -4485.2684 329585.6008 -4489.8534 -4485.2684 LINE MINIMIZER BRACKET: DX 2.3196e-05 3.36215e-06 DU -0.016529 0.000895101 DUDX -70.5754 165.391 199.577 PRESSURE: 1703 -4594.84 -118.448 -89.064 -118.448 -4632.27 20.511 -89.064 20.511 -4242.48 GPRESSURE: 1703 -4593.31 -121.858 -88.8949 -121.184 -4627.29 17.5273 -95.5465 17.9067 -4235.2 ENERGY: 1703 2543.8960 3599.5234 5594.1106 10.6925 -89780.0969 1940.8530 0.0000 0.0000 0.0000 -76091.0213 0.0000 -76091.0213 -76091.0213 0.0000 -4489.8648 -4485.2682 329585.6008 -4489.8648 -4485.2682 LINE MINIMIZER BRACKET: DX 2.3196e-06 3.36215e-06 DU -0.00437914 0.000895101 DUDX 141.775 165.391 199.577 PRESSURE: 1704 -4594.84 -118.456 -89.0576 -118.456 -4632.24 20.5039 -89.0576 20.5039 -4242.48 GPRESSURE: 1704 -4593.32 -121.861 -88.8788 -121.185 -4627.28 17.5196 -95.5395 17.9012 -4235.21 ENERGY: 1704 2543.9061 3599.5305 5594.1096 10.6926 -89780.1265 1940.8621 0.0000 0.0000 0.0000 -76091.0256 0.0000 -76091.0256 -76091.0256 0.0000 -4489.8534 -4485.2684 329585.6008 -4489.8534 -4485.2684 LINE MINIMIZER REDUCING GRADIENT FROM 8798.27 TO 8.79827 PRESSURE: 1705 -4589.3 -119.977 -88.0389 -119.977 -4626.27 21.3255 -88.0389 21.3255 -4234.56 GPRESSURE: 1705 -4590.96 -122.962 -83.6925 -122.095 -4627.55 18.224 -93.4594 18.9094 -4230.74 ENERGY: 1705 2543.4839 3601.0907 5593.7650 10.6933 -89785.9778 1941.8744 0.0000 0.0000 0.0000 -76095.0704 0.0000 -76095.0704 -76095.0704 0.0000 -4483.3757 -4483.0840 329585.6008 -4483.3757 -4483.0840 PRESSURE: 1706 -4586.12 -121.573 -86.9214 -121.573 -4622.6 22.1906 -86.9214 22.1906 -4228.89 GPRESSURE: 1706 -4588.84 -124.097 -78.4144 -123.024 -4627.95 19.0852 -91.2888 20.0584 -4226.42 ENERGY: 1706 2545.2451 3603.4392 5593.4591 10.7249 -89791.9737 1943.1679 0.0000 0.0000 0.0000 -76095.9375 0.0000 -76095.9375 -76095.9375 0.0000 -4479.2067 -4481.0701 329585.6008 -4479.2067 -4481.0701 PRESSURE: 1707 -4587.03 -124.741 -84.6331 -124.741 -4622.15 23.8829 -84.6331 23.8829 -4224.1 GPRESSURE: 1707 -4585.37 -126.213 -67.8247 -124.694 -4629.15 21.0969 -86.9359 22.6327 -4217.98 ENERGY: 1707 2555.3323 3610.4994 5592.9642 10.8816 -89804.3947 1946.6400 0.0000 0.0000 0.0000 -76088.0771 0.0000 -76088.0771 -76088.0771 0.0000 -4477.7582 -4477.5009 329585.6008 -4477.7582 -4477.5009 LINE MINIMIZER BRACKET: DX 0.000656459 0.00131292 DU -0.867062 7.86034 DUDX -3895.53 1025.54 10949.9 PRESSURE: 1708 -4586.61 -121.23 -87.2069 -121.23 -4623.16 22.0106 -87.2069 22.0106 -4229.92 GPRESSURE: 1708 -4589.27 -123.858 -79.611 -122.833 -4627.8 18.8966 -91.806 19.8038 -4227.33 ENERGY: 1708 2544.6737 3602.8587 5593.5226 10.7154 -89790.6272 1942.8607 0.0000 0.0000 0.0000 -76095.9962 0.0000 -76095.9962 -76095.9962 0.0000 -4479.8933 -4481.4700 329585.6008 -4479.8933 -4481.4700 LINE MINIMIZER BRACKET: DX 0.000512997 0.000143462 DU -0.925769 0.0587069 DUDX -3895.53 -51.7426 1025.54 PRESSURE: 1709 -4586.55 -121.277 -87.1751 -121.277 -4623.1 22.033 -87.1751 22.033 -4229.83 GPRESSURE: 1709 -4589.23 -123.893 -79.4881 -122.866 -4627.82 18.9191 -91.7506 19.834 -4227.26 ENERGY: 1709 2544.7261 3602.9151 5593.5162 10.7162 -89790.7679 1942.8908 0.0000 0.0000 0.0000 -76096.0035 0.0000 -76096.0035 -76096.0035 0.0000 -4479.8271 -4481.4374 329585.6008 -4479.8271 -4481.4374 LINE MINIMIZER BRACKET: DX 1.43462e-05 0.000129116 DU -0.00727 0.0659769 DUDX -51.7426 55.9047 1025.54 PRESSURE: 1710 -4586.56 -121.27 -87.1792 -121.27 -4623.11 22.033 -87.1792 22.033 -4229.84 GPRESSURE: 1710 -4589.23 -123.887 -79.5014 -122.86 -4627.83 18.9189 -91.7571 19.8332 -4227.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 2544.7208 3602.9094 5593.5168 10.7162 -89790.7551 1942.8878 0.0000 0.0000 0.0000 -76096.0041 0.0000 -76096.0041 -76096.0041 0.0000 -4479.8352 -4481.4422 329585.6008 -4479.8352 -4481.4422 LINE MINIMIZER BRACKET: DX 1.29116e-05 1.43462e-06 DU -0.00791739 0.00064739 DUDX -51.7426 45.1635 55.9047 PRESSURE: 1711 -4586.57 -121.268 -87.1784 -121.268 -4623.12 22.0323 -87.1784 22.0323 -4229.84 GPRESSURE: 1711 -4589.24 -123.887 -79.5084 -122.86 -4627.83 18.9187 -91.7582 19.8319 -4227.27 ENERGY: 1711 2544.7160 3602.9043 5593.5174 10.7161 -89790.7443 1942.8851 0.0000 0.0000 0.0000 -76096.0053 0.0000 -76096.0053 -76096.0053 0.0000 -4479.8432 -4481.4471 329585.6008 -4479.8432 -4481.4471 LINE MINIMIZER BRACKET: DX 1.16204e-05 1.29116e-06 DU -0.00916408 0.00124669 DUDX -51.7426 35.4469 45.1635 PRESSURE: 1712 -4586.57 -121.263 -87.1803 -121.263 -4623.12 22.0307 -87.1803 22.0307 -4229.85 GPRESSURE: 1712 -4589.24 -123.882 -79.5177 -122.855 -4627.82 18.9171 -91.762 19.8297 -4227.28 ENERGY: 1712 2544.7118 3602.8998 5593.5179 10.7160 -89790.7317 1942.8826 0.0000 0.0000 0.0000 -76096.0036 0.0000 -76096.0036 -76096.0036 0.0000 -4479.8473 -4481.4483 329585.6008 -4479.8473 -4481.4483 LINE MINIMIZER BRACKET: DX 1.16204e-06 1.29116e-06 DU -0.0017477 0.00124669 DUDX 26.7499 35.4469 45.1635 PRESSURE: 1713 -4586.57 -121.268 -87.1784 -121.268 -4623.12 22.0323 -87.1784 22.0323 -4229.84 GPRESSURE: 1713 -4589.24 -123.887 -79.5084 -122.86 -4627.83 18.9187 -91.7582 19.8319 -4227.27 ENERGY: 1713 2544.7160 3602.9043 5593.5174 10.7161 -89790.7443 1942.8851 0.0000 0.0000 0.0000 -76096.0053 0.0000 -76096.0053 -76096.0053 0.0000 -4479.8432 -4481.4471 329585.6008 -4479.8432 -4481.4471 LINE MINIMIZER REDUCING GRADIENT FROM 9367.65 TO 9.36765 PRESSURE: 1714 -4579.79 -117.22 -90.4795 -117.22 -4616.66 23.01 -90.4795 23.01 -4224.25 GPRESSURE: 1714 -4584.19 -118.603 -80.2744 -116.713 -4623.5 20.1615 -95.3553 20.6606 -4222.8 ENERGY: 1714 2543.7225 3603.4010 5593.2165 10.6989 -89795.8628 1944.5101 0.0000 0.0000 0.0000 -76100.3138 0.0000 -76100.3138 -76100.3138 0.0000 -4473.5665 -4476.8301 329585.6008 -4473.5665 -4476.8301 PRESSURE: 1715 -4575.41 -113.136 -93.9231 -113.136 -4612.28 23.9269 -93.9231 23.9269 -4220.99 GPRESSURE: 1715 -4579.31 -113.239 -81.1958 -110.475 -4618.97 21.3959 -99.0998 21.4853 -4218.5 ENERGY: 1715 2544.9066 3604.7345 5592.9513 10.7075 -89801.0190 1946.4372 0.0000 0.0000 0.0000 -76101.2819 0.0000 -76101.2819 -76101.2819 0.0000 -4469.5584 -4472.2623 329585.6008 -4469.5584 -4472.2623 PRESSURE: 1716 -4573.88 -105.516 -100.384 -105.516 -4610.58 25.6179 -100.384 25.6179 -4221.26 GPRESSURE: 1716 -4570.07 -102.916 -82.6303 -98.3534 -4610.11 23.9241 -106.159 23.1813 -4210.22 ENERGY: 1716 2553.8274 3609.9121 5592.5284 10.8044 -89811.6710 1951.2443 0.0000 0.0000 0.0000 -76093.3545 0.0000 -76093.3545 -76093.3545 0.0000 -4468.5739 -4463.4642 329585.6008 -4468.5739 -4463.4642 LINE MINIMIZER BRACKET: DX 0.000630882 0.00126176 DU -0.968147 7.92742 DUDX -4186.79 1016.66 11522.4 PRESSURE: 1717 -4576.14 -113.939 -93.2532 -113.939 -4612.95 23.7471 -93.2532 23.7471 -4221.46 GPRESSURE: 1717 -4580.32 -114.297 -81.0285 -111.709 -4619.86 21.1475 -98.3705 21.3203 -4219.35 ENERGY: 1717 2544.4968 3604.4020 5593.0013 10.7037 -89799.9943 1946.0286 0.0000 0.0000 0.0000 -76101.3618 0.0000 -76101.3618 -76101.3618 0.0000 -4470.1830 -4473.1753 329585.6008 -4470.1830 -4473.1753 LINE MINIMIZER BRACKET: DX 0.000505181 0.000125702 DU -1.04804 0.0798953 DUDX -4186.79 -22.1805 1016.66 PRESSURE: 1718 -4576.07 -113.854 -93.3294 -113.854 -4612.89 23.764 -93.3294 23.764 -4221.42 GPRESSURE: 1718 -4580.22 -114.186 -81.0541 -111.581 -4619.78 21.1714 -98.4522 21.3351 -4219.29 ENERGY: 1718 2544.5339 3604.4338 5592.9963 10.7041 -89800.1047 1946.0689 0.0000 0.0000 0.0000 -76101.3679 0.0000 -76101.3679 -76101.3679 0.0000 -4470.1260 -4473.0935 329585.6008 -4470.1260 -4473.0935 LINE MINIMIZER BRACKET: DX 1.25702e-05 0.000113132 DU -0.00606029 0.0859556 DUDX -22.1805 81.6891 1016.66 PRESSURE: 1719 -4576.07 -113.859 -93.3213 -113.859 -4612.89 23.7636 -93.3213 23.7636 -4221.43 GPRESSURE: 1719 -4580.22 -114.193 -81.051 -111.59 -4619.78 21.1704 -98.4436 21.3349 -4219.29 ENERGY: 1719 2544.5301 3604.4306 5592.9968 10.7040 -89800.0920 1946.0648 0.0000 0.0000 0.0000 -76101.3656 0.0000 -76101.3656 -76101.3656 0.0000 -4470.1297 -4473.0997 329585.6008 -4470.1297 -4473.0997 LINE MINIMIZER BRACKET: DX 1.25702e-06 0.000113132 DU -0.00222989 0.0859556 DUDX 71.3142 81.6891 1016.66 PRESSURE: 1720 -4576.07 -113.854 -93.3294 -113.854 -4612.89 23.764 -93.3294 23.764 -4221.42 GPRESSURE: 1720 -4580.22 -114.186 -81.0541 -111.581 -4619.78 21.1714 -98.4522 21.3351 -4219.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 2544.5339 3604.4338 5592.9963 10.7041 -89800.1047 1946.0689 0.0000 0.0000 0.0000 -76101.3679 0.0000 -76101.3679 -76101.3679 0.0000 -4470.1260 -4473.0935 329585.6008 -4470.1260 -4473.0935 LINE MINIMIZER REDUCING GRADIENT FROM 9726.93 TO 9.72693 PRESSURE: 1721 -4575.55 -115.638 -93.11 -115.638 -4615.18 21.6192 -93.11 21.6192 -4220.89 GPRESSURE: 1721 -4580.64 -113.464 -80.5195 -110.906 -4620.35 20.4293 -99.533 20.3539 -4221.61 ENERGY: 1721 2543.6048 3603.4016 5592.7515 10.7317 -89803.9291 1947.6996 0.0000 0.0000 0.0000 -76105.7399 0.0000 -76105.7399 -76105.7399 0.0000 -4470.5387 -4474.1973 329585.6008 -4470.5387 -4474.1973 PRESSURE: 1722 -4577.46 -117.512 -92.774 -117.512 -4620.04 19.4437 -92.774 19.4437 -4222.75 GPRESSURE: 1722 -4581.15 -112.787 -79.877 -110.274 -4621.13 19.7369 -100.481 19.4225 -4224.11 ENERGY: 1722 2544.6772 3603.1525 5592.5415 10.7939 -89807.9106 1949.6121 0.0000 0.0000 0.0000 -76107.1335 0.0000 -76107.1335 -76107.1335 0.0000 -4473.4154 -4475.4649 329585.6008 -4473.4154 -4475.4649 PRESSURE: 1723 -4588.63 -121.45 -92.008 -121.45 -4636.76 15.0028 -92.008 15.0028 -4233.47 GPRESSURE: 1723 -4582.56 -111.493 -78.4728 -109.059 -4622.66 18.4987 -102.259 17.7461 -4229.45 ENERGY: 1723 2552.8630 3605.0008 5592.2243 11.0212 -89816.1337 1954.3151 0.0000 0.0000 0.0000 -76100.7093 0.0000 -76100.7093 -76100.7093 0.0000 -4486.2879 -4478.2196 329585.6008 -4486.2879 -4478.2196 LINE MINIMIZER BRACKET: DX 0.000611597 0.00122319 DU -1.39351 6.42416 DUDX -4780.21 187.132 10217.5 PRESSURE: 1724 -4577.16 -117.33 -92.8211 -117.33 -4619.47 19.6666 -92.8211 19.6666 -4222.43 GPRESSURE: 1724 -4581.1 -112.864 -79.9558 -110.345 -4621.07 19.808 -100.399 19.5174 -4223.83 ENERGY: 1724 2544.4797 3603.1422 5592.5609 10.7861 -89807.5087 1949.4080 0.0000 0.0000 0.0000 -76107.1318 0.0000 -76107.1318 -76107.1318 0.0000 -4473.0210 -4475.3353 329585.6008 -4473.0210 -4475.3353 LINE MINIMIZER BRACKET: DX 6.11597e-05 0.00122319 DU -0.00165312 6.42416 DUDX -310.805 187.132 10217.5 PRESSURE: 1725 -4577.32 -117.427 -92.7958 -117.427 -4619.79 19.5345 -92.7958 19.5345 -4222.58 GPRESSURE: 1725 -4581.13 -112.815 -79.9128 -110.3 -4621.1 19.7608 -100.447 19.457 -4223.96 ENERGY: 1725 2544.5884 3603.1470 5592.5499 10.7904 -89807.7260 1949.5226 0.0000 0.0000 0.0000 -76107.1276 0.0000 -76107.1276 -76107.1276 0.0000 -4473.2298 -4475.3977 329585.6008 -4473.2298 -4475.3977 LINE MINIMIZER BRACKET: DX 2.67203e-05 0.00122319 DU -0.00581681 6.42416 DUDX -30.3537 187.132 10217.5 PRESSURE: 1726 -4577.43 -117.493 -92.7793 -117.493 -4619.98 19.4584 -92.7793 19.4584 -4222.7 GPRESSURE: 1726 -4581.15 -112.794 -79.8859 -110.282 -4621.12 19.7358 -100.474 19.4248 -4224.07 ENERGY: 1726 2544.6563 3603.1511 5592.5434 10.7931 -89807.8669 1949.5914 0.0000 0.0000 0.0000 -76107.1316 0.0000 -76107.1316 -76107.1316 0.0000 -4473.3709 -4475.4483 329585.6008 -4473.3709 -4475.4483 LINE MINIMIZER BRACKET: DX 6.17579e-06 0.00122319 DU -0.00182393 6.42416 DUDX 136.86 187.132 10217.5 PRESSURE: 1727 -4577.46 -117.512 -92.774 -117.512 -4620.04 19.4437 -92.774 19.4437 -4222.75 GPRESSURE: 1727 -4581.15 -112.787 -79.877 -110.274 -4621.13 19.7369 -100.481 19.4225 -4224.11 ENERGY: 1727 2544.6772 3603.1525 5592.5415 10.7939 -89807.9106 1949.6121 0.0000 0.0000 0.0000 -76107.1334 0.0000 -76107.1334 -76107.1334 0.0000 -4473.4154 -4475.4650 329585.6008 -4473.4154 -4475.4650 LINE MINIMIZER REDUCING GRADIENT FROM 10151.7 TO 10.1517 PRESSURE: 1728 -4584.62 -121.329 -89.7131 -121.329 -4628.98 19.1684 -89.7131 19.1684 -4221.49 GPRESSURE: 1728 -4587.03 -115.983 -77.3612 -114.178 -4625.91 20.8752 -97.8893 20.334 -4224.13 ENERGY: 1728 2544.6861 3601.9806 5592.3089 10.8668 -89812.0579 1950.7857 0.0000 0.0000 0.0000 -76111.4298 0.0000 -76111.4298 -76111.4298 0.0000 -4478.3645 -4479.0224 329585.6008 -4478.3645 -4479.0224 PRESSURE: 1729 -4594.27 -125.328 -86.5968 -125.328 -4640.7 18.9179 -86.5968 18.9179 -4222.75 GPRESSURE: 1729 -4593.03 -119.308 -74.7846 -118.213 -4631.02 22.1269 -95.2478 21.3699 -4224.38 ENERGY: 1729 2546.9550 3601.5750 5592.1099 10.9676 -89816.3717 1952.2395 0.0000 0.0000 0.0000 -76112.5248 0.0000 -76112.5248 -76112.5248 0.0000 -4485.9056 -4482.8097 329585.6008 -4485.9056 -4482.8097 PRESSURE: 1730 -4621.17 -133.3 -80.2838 -133.3 -4671.6 18.3015 -80.2838 18.3015 -4232.41 GPRESSURE: 1730 -4605.46 -125.803 -69.5517 -126.102 -4641.45 24.7876 -89.8919 23.6283 -4225.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 2558.3019 3603.0639 5591.8123 11.2515 -89825.2047 1956.0170 0.0000 0.0000 0.0000 -76104.7581 0.0000 -76104.7581 -76104.7581 0.0000 -4508.3949 -4490.6898 329585.6008 -4508.3949 -4490.6898 LINE MINIMIZER BRACKET: DX 0.000590124 0.00118025 DU -1.09496 7.76672 DUDX -4637.39 896.278 12057.7 PRESSURE: 1731 -4592.58 -124.643 -87.1048 -124.643 -4638.62 18.9641 -87.1048 18.9641 -4222.37 GPRESSURE: 1731 -4592.09 -118.736 -75.2031 -117.526 -4630.18 21.9216 -95.6782 21.1993 -4224.33 ENERGY: 1731 2546.4312 3601.5888 5592.1400 10.9493 -89815.6764 1951.9833 0.0000 0.0000 0.0000 -76112.5837 0.0000 -76112.5837 -76112.5837 0.0000 -4484.5229 -4482.1999 329585.6008 -4484.5229 -4482.1999 LINE MINIMIZER BRACKET: DX 0.000494019 9.6105e-05 DU -1.15393 0.0589648 DUDX -4637.39 -6.35086 896.278 LINE MINIMIZER REDUCING GRADIENT FROM 11055.6 TO 11.0556 PRESSURE: 1732 -4596.86 -117.524 -86.2378 -117.524 -4636.6 20.112 -86.2378 20.112 -4237.36 GPRESSURE: 1732 -4592.52 -114.249 -74.47 -112.889 -4621.47 23.0023 -93.499 20.9437 -4231.88 ENERGY: 1732 2546.5318 3600.4607 5591.8560 10.9464 -89820.3851 1953.6914 0.0000 0.0000 0.0000 -76116.8988 0.0000 -76116.8988 -76116.8988 0.0000 -4490.2749 -4481.9574 329585.6008 -4490.2749 -4481.9574 PRESSURE: 1733 -4604.27 -110.481 -85.2688 -110.481 -4637.28 21.1339 -85.2688 21.1339 -4255.02 GPRESSURE: 1733 -4593.56 -109.83 -73.6398 -108.312 -4612.85 24.0593 -91.2397 20.6803 -4239.74 ENERGY: 1733 2549.1164 3600.2601 5591.6115 10.9685 -89825.3399 1955.7067 0.0000 0.0000 0.0000 -76117.6766 0.0000 -76117.6766 -76117.6766 0.0000 -4498.8592 -4482.0504 329585.6008 -4498.8592 -4482.0504 PRESSURE: 1734 -4627.53 -96.8419 -82.9926 -96.8419 -4646.63 22.986 -82.9926 22.986 -4297.93 GPRESSURE: 1734 -4596.51 -101.42 -71.6736 -99.5405 -4595.8 26.3445 -86.4664 20.2812 -4255.84 ENERGY: 1734 2561.7557 3602.6458 5591.2404 11.0866 -89835.5910 1960.7006 0.0000 0.0000 0.0000 -76108.1619 0.0000 -76108.1619 -76108.1619 0.0000 -4524.0281 -4482.7177 329585.6008 -4524.0281 -4482.7177 LINE MINIMIZER BRACKET: DX 0.000566271 0.00113254 DU -0.777817 9.51466 DUDX -4606.73 1862.45 14904.5 PRESSURE: 1735 -4601.83 -112.52 -85.5643 -112.52 -4636.75 20.8477 -85.5643 20.8477 -4249.69 GPRESSURE: 1735 -4593.2 -111.114 -73.8965 -109.643 -4615.27 23.7505 -91.9048 20.7518 -4237.47 ENERGY: 1735 2548.1180 3600.2227 5591.6778 10.9596 -89823.8802 1955.0947 0.0000 0.0000 0.0000 -76117.8074 0.0000 -76117.8074 -76117.8074 0.0000 -4496.0890 -4481.9796 329585.6008 -4496.0890 -4481.9796 LINE MINIMIZER BRACKET: DX 0.000403316 0.000162955 DU -0.908581 0.130764 DUDX -4606.73 -1.83647 1862.45 LINE MINIMIZER REDUCING GRADIENT FROM 9201.84 TO 9.20184 PRESSURE: 1736 -4605.11 -110.118 -85.6834 -110.118 -4645.85 21.1676 -85.6834 21.1676 -4257.64 GPRESSURE: 1736 -4592.6 -110.965 -73.7837 -109.3 -4620.48 22.4695 -91.2999 18.9519 -4239.24 ENERGY: 1736 2547.3335 3599.8122 5591.4473 10.8224 -89828.6581 1957.1719 0.0000 0.0000 0.0000 -76122.0707 0.0000 -76122.0707 -76122.0707 0.0000 -4502.8686 -4484.1086 329585.6008 -4502.8686 -4484.1086 PRESSURE: 1737 -4610.6 -107.698 -85.7793 -107.698 -4657.35 21.4984 -85.7793 21.4984 -4267.59 GPRESSURE: 1737 -4592.15 -110.791 -73.6717 -108.924 -4625.96 21.2835 -90.6912 17.2438 -4241.06 ENERGY: 1737 2548.4105 3600.1595 5591.2559 10.7206 -89833.5363 1959.4871 0.0000 0.0000 0.0000 -76123.5028 0.0000 -76123.5028 -76123.5028 0.0000 -4511.8481 -4486.3896 329585.6008 -4511.8481 -4486.3896 PRESSURE: 1738 -4628.24 -103.102 -85.8115 -103.102 -4687.04 21.9457 -85.8115 21.9457 -4293.88 GPRESSURE: 1738 -4591.72 -110.675 -73.3436 -108.367 -4637.17 18.9104 -89.3794 13.8467 -4245.23 ENERGY: 1738 2556.1577 3603.1314 5590.9890 10.6215 -89843.5980 1964.8584 0.0000 0.0000 0.0000 -76117.8399 0.0000 -76117.8399 -76117.8399 0.0000 -4536.3878 -4491.3747 329585.6008 -4536.3878 -4491.3747 LINE MINIMIZER BRACKET: DX 0.000614329 0.00122866 DU -1.43208 5.66288 DUDX -4603.58 7.38274 9286.5 PRESSURE: 1739 -4609.98 -107.96 -85.7722 -107.96 -4656.08 21.4763 -85.7722 21.4763 -4266.5 GPRESSURE: 1739 -4592.22 -110.832 -73.6824 -108.983 -4625.38 21.4092 -90.7539 17.4223 -4240.87 ENERGY: 1739 2548.2190 3600.0906 5591.2733 10.7292 -89833.0470 1959.2447 0.0000 0.0000 0.0000 -76123.4903 0.0000 -76123.4903 -76123.4903 0.0000 -4510.8549 -4486.1590 329585.6008 -4510.8549 -4486.1590 LINE MINIMIZER BRACKET: DX 6.14329e-05 0.00122866 DU -0.0125589 5.66288 DUDX -454.208 7.38274 9286.5 PRESSURE: 1740 -4610.54 -107.723 -85.7797 -107.723 -4657.21 21.4916 -85.7797 21.4916 -4267.47 GPRESSURE: 1740 -4592.15 -110.793 -73.6739 -108.929 -4625.89 21.2912 -90.6988 17.2567 -4241.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 2548.3905 3600.1522 5591.2576 10.7214 -89833.4815 1959.4627 0.0000 0.0000 0.0000 -76123.4970 0.0000 -76123.4970 -76123.4970 0.0000 -4511.7410 -4486.3595 329585.6008 -4511.7410 -4486.3595 LINE MINIMIZER BRACKET: DX 6.14329e-06 0.00122866 DU -0.0057848 5.66288 DUDX -38.7947 7.38274 9286.5 PRESSURE: 1741 -4610.59 -107.7 -85.7796 -107.7 -4657.34 21.4974 -85.7796 21.4974 -4267.58 GPRESSURE: 1741 -4592.15 -110.791 -73.6722 -108.924 -4625.96 21.284 -90.6921 17.2447 -4241.06 ENERGY: 1741 2548.4085 3600.1587 5591.2560 10.7207 -89833.5309 1959.4846 0.0000 0.0000 0.0000 -76123.5023 0.0000 -76123.5023 -76123.5023 0.0000 -4511.8375 -4486.3867 329585.6008 -4511.8375 -4486.3867 LINE MINIMIZER BRACKET: DX 6.14329e-07 0.00122866 DU -0.000510817 5.66288 DUDX 2.76595 7.38274 9286.5 PRESSURE: 1742 -4610.6 -107.698 -85.7793 -107.698 -4657.35 21.4984 -85.7793 21.4984 -4267.59 GPRESSURE: 1742 -4592.15 -110.791 -73.6717 -108.924 -4625.96 21.2835 -90.6912 17.2438 -4241.06 ENERGY: 1742 2548.4105 3600.1595 5591.2559 10.7206 -89833.5363 1959.4871 0.0000 0.0000 0.0000 -76123.5028 0.0000 -76123.5028 -76123.5028 0.0000 -4511.8481 -4486.3896 329585.6008 -4511.8481 -4486.3896 LINE MINIMIZER REDUCING GRADIENT FROM 10386.4 TO 10.3864 PRESSURE: 1743 -4607.85 -108.061 -84.5843 -108.061 -4651.54 20.9597 -84.5843 20.9597 -4261.6 GPRESSURE: 1743 -4589.93 -111.242 -73.9538 -109.753 -4622.74 21.2709 -90.7092 16.9654 -4239.01 ENERGY: 1743 2547.2882 3600.4663 5590.9381 10.6280 -89838.7520 1961.4680 0.0000 0.0000 0.0000 -76127.9634 0.0000 -76127.9634 -76127.9634 0.0000 -4506.9976 -4483.8923 329585.6008 -4506.9976 -4483.8923 PRESSURE: 1744 -4607.63 -108.451 -83.2782 -108.451 -4648.26 20.391 -83.2782 20.391 -4258.13 GPRESSURE: 1744 -4587.96 -111.748 -74.1648 -110.64 -4619.74 21.3307 -90.6545 16.7769 -4237.33 ENERGY: 1744 2548.0875 3601.5305 5590.6553 10.5822 -89844.1865 1963.7154 0.0000 0.0000 0.0000 -76129.6156 0.0000 -76129.6156 -76129.6156 0.0000 -4504.6721 -4481.6761 329585.6008 -4504.6721 -4481.6761 PRESSURE: 1745 -4614.25 -109.298 -80.6154 -109.298 -4648.61 19.1957 -80.6154 19.1957 -4257.72 GPRESSURE: 1745 -4584.26 -112.909 -74.6328 -112.513 -4613.77 21.689 -90.6163 16.6778 -4234.09 ENERGY: 1745 2555.4703 3605.9294 5590.1952 10.6301 -89855.1084 1969.0446 0.0000 0.0000 0.0000 -76123.8387 0.0000 -76123.8387 -76123.8387 0.0000 -4506.8584 -4477.3740 329585.6008 -4506.8584 -4477.3740 LINE MINIMIZER BRACKET: DX 0.000570197 0.00114039 DU -1.65224 5.77694 DUDX -5291.93 -179.182 10130.8 PRESSURE: 1746 -4607.83 -108.572 -83.0249 -108.572 -4647.83 20.2821 -83.0249 20.2821 -4257.65 GPRESSURE: 1746 -4587.54 -111.893 -74.2182 -110.863 -4619.1 21.3606 -90.6562 16.7548 -4236.95 ENERGY: 1746 2548.4782 3601.8342 5590.6030 10.5786 -89845.2385 1964.1976 0.0000 0.0000 0.0000 -76129.5469 0.0000 -76129.5469 -76129.5469 0.0000 -4504.4375 -4481.1963 329585.6008 -4504.4375 -4481.1963 LINE MINIMIZER BRACKET: DX 0.000570197 0.000114039 DU -1.65224 0.0687078 DUDX -5291.93 -179.182 845.816 PRESSURE: 1747 -4607.63 -108.46 -83.2577 -108.46 -4648.21 20.377 -83.2577 20.377 -4258.06 GPRESSURE: 1747 -4587.9 -111.759 -74.1791 -110.66 -4619.67 21.3318 -90.6623 16.7717 -4237.27 ENERGY: 1747 2548.1284 3601.5638 5590.6493 10.5817 -89844.3006 1963.7701 0.0000 0.0000 0.0000 -76129.6074 0.0000 -76129.6074 -76129.6074 0.0000 -4504.6329 -4481.6136 329585.6008 -4504.6329 -4481.6136 LINE MINIMIZER BRACKET: DX 0.000570197 1.30706e-05 DU -1.65224 0.00820127 DUDX -5291.93 -179.182 -61.7018 PRESSURE: 1748 -4607.63 -108.451 -83.2782 -108.451 -4648.26 20.391 -83.2782 20.391 -4258.13 GPRESSURE: 1748 -4587.96 -111.748 -74.1648 -110.64 -4619.74 21.3307 -90.6545 16.7769 -4237.33 ENERGY: 1748 2548.0875 3601.5305 5590.6553 10.5822 -89844.1865 1963.7154 0.0000 0.0000 0.0000 -76129.6156 0.0000 -76129.6156 -76129.6156 0.0000 -4504.6721 -4481.6761 329585.6008 -4504.6721 -4481.6761 LINE MINIMIZER REDUCING GRADIENT FROM 12299.5 TO 12.2995 PRESSURE: 1749 -4602.08 -109.466 -82.8534 -109.466 -4640.36 20.9957 -82.8534 20.9957 -4257.81 GPRESSURE: 1749 -4588.48 -112.655 -74.8103 -111.748 -4619.31 23.1633 -90.006 17.9666 -4243.66 ENERGY: 1749 2546.6261 3602.8503 5590.2780 10.5551 -89850.2893 1965.7920 0.0000 0.0000 0.0000 -76134.1879 0.0000 -76134.1879 -76134.1879 0.0000 -4500.0852 -4483.8141 329585.6008 -4500.0852 -4483.8141 PRESSURE: 1750 -4599.73 -110.374 -82.4561 -110.374 -4635.4 21.5438 -82.4561 21.5438 -4260.4 GPRESSURE: 1750 -4589.53 -113.474 -75.5194 -112.76 -4619.13 25.0681 -89.416 19.2229 -4250.4 TIMING: 1750 CPU: 17.6924, 0.0096953/step Wall: 17.6924, 0.00969528/step, 0.00605955 hours remaining, 3628.347656 MB of memory 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 2547.5388 3605.0040 5589.9370 10.5530 -89856.7218 1968.1954 0.0000 0.0000 0.0000 -76135.4935 0.0000 -76135.4935 -76135.4935 0.0000 -4498.5114 -4486.3538 329585.6008 -4498.5114 -4486.3538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 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, 3628.348 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4604.04 -112.447 -81.3528 -112.447 -4633.37 22.2203 -81.3528 22.2203 -4273.21 GPRESSURE: 1751 -4592.65 -115.379 -76.7132 -115.067 -4618.65 28.8191 -88.0594 21.6839 -4263.98 ENERGY: 1751 2556.5106 3611.8168 5589.3638 10.6249 -89869.8778 1974.0340 0.0000 0.0000 0.0000 -76127.5278 0.0000 -76127.5278 -76127.5278 0.0000 -4503.5393 -4491.7605 329585.6008 -4503.5393 -4491.7605 LINE MINIMIZER BRACKET: DX 0.000525467 0.00105093 DU -1.30563 7.96574 DUDX -5729.32 871.735 14208.6 PRESSURE: 1752 -4599.9 -110.241 -82.4967 -110.241 -4635.9 21.4876 -82.4967 21.4876 -4259.92 GPRESSURE: 1752 -4589.41 -113.354 -75.4154 -112.614 -4619.15 24.8297 -89.4807 19.0674 -4249.52 ENERGY: 1752 2547.2860 3604.6772 5589.9793 10.5519 -89855.8893 1967.8644 0.0000 0.0000 0.0000 -76135.5305 0.0000 -76135.5305 -76135.5305 0.0000 -4498.5711 -4486.0274 329585.6008 -4498.5711 -4486.0274 LINE MINIMIZER BRACKET: DX 0.00045723 6.82371e-05 DU -1.34265 0.037017 DUDX -5729.32 12.6977 871.735 PRESSURE: 1753 -4599.99 -110.17 -82.5248 -110.17 -4636.24 21.463 -82.5248 21.463 -4259.6 GPRESSURE: 1753 -4589.28 -113.291 -75.3469 -112.533 -4619.16 24.684 -89.5239 18.9786 -4248.91 ENERGY: 1753 2547.1391 3604.4661 5590.0079 10.5513 -89855.3104 1967.6458 0.0000 0.0000 0.0000 -76135.5002 0.0000 -76135.5002 -76135.5002 0.0000 -4498.6110 -4485.7832 329585.6008 -4498.6110 -4485.7832 LINE MINIMIZER BRACKET: DX 4.5723e-05 6.82371e-05 DU -0.0303401 0.037017 DUDX -562.872 12.6977 871.735 PRESSURE: 1754 -4599.92 -110.235 -82.493 -110.235 -4635.94 21.4826 -82.493 21.4826 -4259.89 GPRESSURE: 1754 -4589.4 -113.349 -75.4022 -112.607 -4619.17 24.8118 -89.478 19.0558 -4249.46 ENERGY: 1754 2547.2705 3604.6558 5589.9821 10.5518 -89855.8383 1967.8424 0.0000 0.0000 0.0000 -76135.5356 0.0000 -76135.5356 -76135.5356 0.0000 -4498.5822 -4486.0111 329585.6008 -4498.5822 -4486.0111 LINE MINIMIZER BRACKET: DX 4.11507e-05 4.5723e-06 DU -0.0354478 0.00510765 DUDX -562.872 -44.8288 12.6977 PRESSURE: 1755 -4599.92 -110.236 -82.4942 -110.236 -4635.94 21.482 -82.4942 21.482 -4259.89 GPRESSURE: 1755 -4589.4 -113.349 -75.4042 -112.608 -4619.17 24.8123 -89.479 19.056 -4249.47 ENERGY: 1755 2547.2721 3604.6579 5589.9818 10.5518 -89855.8438 1967.8446 0.0000 0.0000 0.0000 -76135.5356 0.0000 -76135.5356 -76135.5356 0.0000 -4498.5817 -4486.0132 329585.6008 -4498.5817 -4486.0132 LINE MINIMIZER BRACKET: DX 4.11507e-05 4.5723e-07 DU -0.0354478 3.65317e-05 DUDX -562.872 -44.8288 -39.0809 PRESSURE: 1756 -4599.92 -110.235 -82.493 -110.235 -4635.94 21.4826 -82.493 21.4826 -4259.89 GPRESSURE: 1756 -4589.4 -113.349 -75.4022 -112.607 -4619.17 24.8118 -89.478 19.0558 -4249.46 ENERGY: 1756 2547.2705 3604.6558 5589.9821 10.5518 -89855.8383 1967.8424 0.0000 0.0000 0.0000 -76135.5356 0.0000 -76135.5356 -76135.5356 0.0000 -4498.5822 -4486.0111 329585.6008 -4498.5822 -4486.0111 LINE MINIMIZER REDUCING GRADIENT FROM 10070.7 TO 10.0707 PRESSURE: 1757 -4586.7 -110.47 -84.9144 -110.47 -4626.13 22.5991 -84.9144 22.5991 -4251.15 GPRESSURE: 1757 -4583.52 -112.988 -77.3291 -112.387 -4617.89 24.887 -89.4988 20.2132 -4246.1 ENERGY: 1757 2546.4315 3605.0420 5589.6752 10.4521 -89861.3300 1969.7401 0.0000 0.0000 0.0000 -76139.9890 0.0000 -76139.9890 -76139.9890 0.0000 -4487.9960 -4482.5052 329585.6008 -4487.9960 -4482.5052 PRESSURE: 1758 -4575.86 -110.764 -87.2733 -110.764 -4618.77 23.7725 -87.2733 23.7725 -4244.55 GPRESSURE: 1758 -4577.83 -112.725 -79.22 -112.277 -4616.83 25.1095 -89.4902 21.5043 -4242.79 ENERGY: 1758 2547.2650 3606.0655 5589.3987 10.3846 -89866.9848 1971.9076 0.0000 0.0000 0.0000 -76141.9633 0.0000 -76141.9633 -76141.9633 0.0000 -4479.7289 -4479.1505 329585.6008 -4479.7289 -4479.1505 PRESSURE: 1759 -4561.31 -111.359 -91.6294 -111.359 -4610.87 26.0719 -91.6294 26.0719 -4237.64 GPRESSURE: 1759 -4566.99 -112.331 -82.7511 -112.165 -4614.85 25.7423 -89.2367 24.2758 -4236.2 ENERGY: 1759 2553.9523 3610.0290 5588.9360 10.3472 -89878.6375 1977.0985 0.0000 0.0000 0.0000 -76138.2746 0.0000 -76138.2746 -76138.2746 0.0000 -4469.9387 -4472.6827 329585.6008 -4469.9387 -4472.6827 LINE MINIMIZER BRACKET: DX 0.000572701 0.0011454 DU -1.97432 3.68872 DUDX -5662.95 -1239.18 7695.47 PRESSURE: 1760 -4573.21 -110.829 -87.9003 -110.829 -4617.06 24.1092 -87.9003 24.1092 -4243.04 GPRESSURE: 1760 -4576.22 -112.642 -79.7257 -112.235 -4616.48 25.1966 -89.4696 21.8889 -4241.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 2547.7935 3606.4632 5589.3272 10.3716 -89868.5231 1972.5593 0.0000 0.0000 0.0000 -76142.0083 0.0000 -76142.0083 -76142.0083 0.0000 -4477.7694 -4478.1728 329585.6008 -4477.7694 -4478.1728 LINE MINIMIZER BRACKET: DX 0.000159134 0.000986268 DU -0.0449987 3.73372 DUDX -1239.18 -6.02464 7695.47 LINE MINIMIZER REDUCING GRADIENT FROM 10488.8 TO 10.4888 PRESSURE: 1761 -4566.98 -111.574 -87.4079 -111.574 -4603.05 22.086 -87.4079 22.086 -4229.29 GPRESSURE: 1761 -4570.71 -112.1 -81.0089 -112.076 -4606.42 24.0637 -88.1358 22.536 -4230.83 ENERGY: 1761 2546.5568 3606.6772 5588.9985 10.2957 -89873.4369 1974.2640 0.0000 0.0000 0.0000 -76146.6447 0.0000 -76146.6447 -76146.6447 0.0000 -4466.4391 -4469.3171 329585.6008 -4466.4391 -4469.3171 PRESSURE: 1762 -4562.86 -112.254 -86.9032 -112.254 -4591.18 20.1943 -86.9032 20.1943 -4217.62 GPRESSURE: 1762 -4565.08 -111.509 -82.2738 -111.872 -4596.22 23.1529 -86.7839 23.415 -4219.79 ENERGY: 1762 2547.0426 3607.4561 5588.6995 10.2650 -89878.2923 1976.2449 0.0000 0.0000 0.0000 -76148.5842 0.0000 -76148.5842 -76148.5842 0.0000 -4457.2197 -4460.3644 329585.6008 -4457.2197 -4460.3644 PRESSURE: 1763 -4561.96 -113.76 -85.7145 -113.76 -4574.84 16.247 -85.7145 16.247 -4201.22 GPRESSURE: 1763 -4554.59 -110.528 -84.6359 -111.66 -4576.34 21.4534 -83.9324 25.275 -4198.3 ENERGY: 1763 2553.1968 3610.7122 5588.1913 10.3399 -89888.6347 1981.0922 0.0000 0.0000 0.0000 -76145.1024 0.0000 -76145.1024 -76145.1024 0.0000 -4446.0061 -4443.0771 329585.6008 -4446.0061 -4443.0771 LINE MINIMIZER BRACKET: DX 0.000553314 0.00110663 DU -1.93947 3.48185 DUDX -5937.33 -1358.87 7917.64 PRESSURE: 1764 -4562.1 -112.474 -86.7581 -112.474 -4588.08 19.622 -86.7581 19.622 -4214.59 GPRESSURE: 1764 -4563.45 -111.353 -82.6609 -111.831 -4593.17 22.8937 -86.3848 23.6957 -4216.54 ENERGY: 1764 2547.5275 3607.8021 5588.6152 10.2646 -89879.8080 1976.8987 0.0000 0.0000 0.0000 -76148.6999 0.0000 -76148.6999 -76148.6999 0.0000 -4454.9248 -4457.7182 329585.6008 -4454.9248 -4457.7182 LINE MINIMIZER BRACKET: DX 0.000166891 0.000939737 DU -0.115716 3.59756 DUDX -1358.87 29.0752 7917.64 PRESSURE: 1765 -4562.18 -112.452 -86.7756 -112.452 -4588.4 19.6885 -86.7756 19.6885 -4214.92 GPRESSURE: 1765 -4563.62 -111.369 -82.6254 -111.835 -4593.49 22.9276 -86.4275 23.6761 -4216.9 ENERGY: 1765 2547.4720 3607.7652 5588.6235 10.2645 -89879.6726 1976.8321 0.0000 0.0000 0.0000 -76148.7153 0.0000 -76148.7153 -76148.7153 0.0000 -4455.1643 -4458.0012 329585.6008 -4455.1643 -4458.0012 LINE MINIMIZER BRACKET: DX 0.000150202 1.66891e-05 DU -0.131148 0.0154319 DUDX -1358.87 -109.985 29.0752 PRESSURE: 1766 -4562.17 -112.458 -86.7717 -112.458 -4588.36 19.6832 -86.7717 19.6832 -4214.88 GPRESSURE: 1766 -4563.6 -111.371 -82.6268 -111.838 -4593.45 22.9255 -86.421 23.6795 -4216.86 ENERGY: 1766 2547.4775 3607.7689 5588.6226 10.2645 -89879.6835 1976.8387 0.0000 0.0000 0.0000 -76148.7113 0.0000 -76148.7113 -76148.7113 0.0000 -4455.1372 -4457.9697 329585.6008 -4455.1372 -4457.9697 LINE MINIMIZER BRACKET: DX 0.000150202 1.66891e-06 DU -0.131148 0.00406759 DUDX -1358.87 -109.985 -95.9894 PRESSURE: 1767 -4562.18 -112.452 -86.7756 -112.452 -4588.4 19.6885 -86.7756 19.6885 -4214.92 GPRESSURE: 1767 -4563.62 -111.369 -82.6254 -111.835 -4593.49 22.9277 -86.4275 23.6761 -4216.9 ENERGY: 1767 2547.4720 3607.7652 5588.6235 10.2645 -89879.6725 1976.8321 0.0000 0.0000 0.0000 -76148.7153 0.0000 -76148.7153 -76148.7153 0.0000 -4455.1643 -4458.0012 329585.6008 -4455.1643 -4458.0012 LINE MINIMIZER REDUCING GRADIENT FROM 13057.6 TO 13.0576 PRESSURE: 1768 -4561.12 -116.816 -86.4504 -116.816 -4585.59 20.476 -86.4504 20.476 -4212.4 GPRESSURE: 1768 -4562.44 -115.06 -84.7534 -115.648 -4592.07 24.1053 -86.0449 26.1006 -4213.95 ENERGY: 1768 2546.7014 3607.7069 5588.2391 10.2393 -89885.5610 1979.1363 0.0000 0.0000 0.0000 -76153.5380 0.0000 -76153.5380 -76153.5380 0.0000 -4453.0371 -4456.1526 329585.6008 -4453.0371 -4456.1526 PRESSURE: 1769 -4563.16 -121.191 -85.9404 -121.191 -4585.65 21.187 -85.9404 21.187 -4212.6 GPRESSURE: 1769 -4561.63 -118.783 -86.7003 -119.484 -4590.71 25.3418 -85.4988 28.5824 -4211.13 ENERGY: 1769 2548.2650 3608.4672 5587.8882 10.2347 -89891.6162 1981.7907 0.0000 0.0000 0.0000 -76154.9703 0.0000 -76154.9703 -76154.9703 0.0000 -4453.8062 -4454.4911 329585.6008 -4453.8062 -4454.4911 PRESSURE: 1770 -4575.71 -130.262 -84.5717 -130.262 -4594.23 22.6311 -84.5717 22.6311 -4220.8 GPRESSURE: 1770 -4560.29 -126.572 -90.3266 -127.501 -4588.06 28.2363 -84.1734 33.9744 -4205.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 2558.4326 3612.4443 5587.2875 10.2877 -89903.9017 1988.2378 0.0000 0.0000 0.0000 -76147.2117 0.0000 -76147.2117 -76147.2117 0.0000 -4463.5792 -4451.2680 329585.6008 -4463.5792 -4451.2680 LINE MINIMIZER BRACKET: DX 0.000495012 0.000990024 DU -1.43231 7.75857 DUDX -6163.43 783.01 14897.2 PRESSURE: 1771 -4562.82 -120.754 -85.986 -120.754 -4585.46 21.1208 -85.986 21.1208 -4212.45 GPRESSURE: 1771 -4561.72 -118.417 -86.484 -119.103 -4590.79 25.2131 -85.5464 28.3196 -4211.43 ENERGY: 1771 2547.9873 3608.3473 5587.9240 10.2342 -89890.9546 1981.4908 0.0000 0.0000 0.0000 -76154.9711 0.0000 -76154.9711 -76154.9711 0.0000 -4453.5767 -4454.6488 329585.6008 -4453.5767 -4454.6488 LINE MINIMIZER BRACKET: DX 0.000442299 5.27131e-05 DU -1.43308 0.000763576 DUDX -6163.43 40.4143 783.01 PRESSURE: 1772 -4562.53 -120.352 -86.0313 -120.352 -4585.38 21.0468 -86.0313 21.0468 -4212.33 GPRESSURE: 1772 -4561.76 -118.074 -86.3091 -118.751 -4590.93 25.0885 -85.5935 28.0838 -4211.66 ENERGY: 1772 2547.7747 3608.2538 5587.9543 10.2340 -89890.4048 1981.2423 0.0000 0.0000 0.0000 -76154.9457 0.0000 -76154.9457 -76154.9457 0.0000 -4453.4139 -4454.7877 329585.6008 -4453.4139 -4454.7877 LINE MINIMIZER BRACKET: DX 4.42299e-05 5.27131e-05 DU -0.0253669 0.000763576 DUDX -582.271 40.4143 783.01 PRESSURE: 1773 -4562.79 -120.717 -85.9853 -120.717 -4585.46 21.1147 -85.9853 21.1147 -4212.43 GPRESSURE: 1773 -4561.72 -118.386 -86.4612 -119.072 -4590.82 25.2022 -85.5459 28.2979 -4211.45 ENERGY: 1773 2547.9652 3608.3376 5587.9270 10.2342 -89890.8994 1981.4658 0.0000 0.0000 0.0000 -76154.9696 0.0000 -76154.9696 -76154.9696 0.0000 -4453.5591 -4454.6625 329585.6008 -4453.5591 -4454.6625 LINE MINIMIZER BRACKET: DX 4.42299e-06 5.27131e-05 DU -0.00150325 0.000763576 DUDX -21.9721 40.4143 783.01 PRESSURE: 1774 -4562.82 -120.75 -85.9836 -120.75 -4585.46 21.1193 -85.9836 21.1193 -4212.45 GPRESSURE: 1774 -4561.72 -118.413 -86.4792 -119.1 -4590.8 25.2111 -85.5438 28.3165 -4211.43 ENERGY: 1774 2547.9851 3608.3463 5587.9243 10.2342 -89890.9499 1981.4883 0.0000 0.0000 0.0000 -76154.9718 0.0000 -76154.9718 -76154.9718 0.0000 -4453.5759 -4454.6512 329585.6008 -4453.5759 -4454.6512 LINE MINIMIZER BRACKET: DX 3.98069e-06 4.42299e-07 DU -0.00219216 0.000688909 DUDX -21.9721 34.1736 40.4143 PRESSURE: 1775 -4562.82 -120.749 -85.9867 -120.749 -4585.46 21.1161 -85.9867 21.1161 -4212.45 GPRESSURE: 1775 -4561.72 -118.413 -86.4803 -119.1 -4590.81 25.2074 -85.5468 28.3118 -4211.44 ENERGY: 1775 2547.9831 3608.3454 5587.9246 10.2342 -89890.9473 1981.4860 0.0000 0.0000 0.0000 -76154.9740 0.0000 -76154.9740 -76154.9740 0.0000 -4453.5772 -4454.6552 329585.6008 -4453.5772 -4454.6552 LINE MINIMIZER BRACKET: DX 3.58262e-06 3.98069e-07 DU -0.00444149 0.00224933 DUDX -21.9721 28.4755 34.1736 PRESSURE: 1776 -4562.81 -120.746 -85.9871 -120.746 -4585.46 21.1156 -85.9871 21.1156 -4212.45 GPRESSURE: 1776 -4561.72 -118.41 -86.4789 -119.097 -4590.81 25.2064 -85.5473 28.3099 -4211.44 ENERGY: 1776 2547.9813 3608.3446 5587.9248 10.2342 -89890.9430 1981.4840 0.0000 0.0000 0.0000 -76154.9741 0.0000 -76154.9741 -76154.9741 0.0000 -4453.5759 -4454.6565 329585.6008 -4453.5759 -4454.6565 LINE MINIMIZER BRACKET: DX 3.22436e-06 3.58262e-07 DU -0.00453923 9.77464e-05 DUDX -21.9721 23.4309 28.4755 PRESSURE: 1777 -4562.81 -120.742 -85.9863 -120.742 -4585.46 21.1169 -85.9863 21.1169 -4212.45 GPRESSURE: 1777 -4561.72 -118.407 -86.4765 -119.093 -4590.81 25.2075 -85.5463 28.3104 -4211.44 ENERGY: 1777 2547.9797 3608.3439 5587.9250 10.2342 -89890.9384 1981.4822 0.0000 0.0000 0.0000 -76154.9734 0.0000 -76154.9734 -76154.9734 0.0000 -4453.5739 -4454.6568 329585.6008 -4453.5739 -4454.6568 LINE MINIMIZER BRACKET: DX 3.22436e-07 3.58262e-07 DU -0.000753158 9.77464e-05 DUDX 18.9201 23.4309 28.4755 PRESSURE: 1778 -4562.81 -120.746 -85.9871 -120.746 -4585.46 21.1156 -85.9871 21.1156 -4212.45 GPRESSURE: 1778 -4561.72 -118.41 -86.4789 -119.097 -4590.81 25.2064 -85.5473 28.3099 -4211.44 ENERGY: 1778 2547.9813 3608.3446 5587.9248 10.2342 -89890.9430 1981.4840 0.0000 0.0000 0.0000 -76154.9741 0.0000 -76154.9741 -76154.9741 0.0000 -4453.5759 -4454.6565 329585.6008 -4453.5759 -4454.6565 LINE MINIMIZER REDUCING GRADIENT FROM 11320 TO 11.32 PRESSURE: 1779 -4559.89 -120.537 -84.3636 -120.537 -4585.55 23.0343 -84.3636 23.0343 -4214.66 GPRESSURE: 1779 -4561.47 -117.738 -85.4934 -118.294 -4591.8 24.2474 -83.0853 28.2336 -4213.93 ENERGY: 1779 2547.5948 3607.1328 5587.5095 10.1958 -89895.9703 1984.2073 0.0000 0.0000 0.0000 -76159.3301 0.0000 -76159.3301 -76159.3301 0.0000 -4453.3650 -4455.7340 329585.6008 -4453.3650 -4455.7340 PRESSURE: 1780 -4559.66 -120.395 -82.7341 -120.395 -4588.16 25.0483 -82.7341 25.0483 -4219.14 GPRESSURE: 1780 -4561.45 -117.153 -84.4908 -117.58 -4592.87 23.4771 -80.6489 28.3526 -4216.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 2549.2811 3606.7572 5587.1417 10.1937 -89901.0903 1987.2476 0.0000 0.0000 0.0000 -76160.4690 0.0000 -76160.4690 -76160.4690 0.0000 -4455.6526 -4456.9070 329585.6008 -4455.6526 -4456.9070 PRESSURE: 1781 -4567.27 -120.549 -79.1496 -120.549 -4601.44 29.2165 -79.1496 29.2165 -4234.87 GPRESSURE: 1781 -4562.15 -116.449 -82.1436 -116.631 -4595.72 22.3464 -75.5117 28.9926 -4221.18 ENERGY: 1781 2558.8884 3608.5150 5586.5503 10.3003 -89911.7773 1994.3466 0.0000 0.0000 0.0000 -76153.1767 0.0000 -76153.1767 -76153.1767 0.0000 -4467.8621 -4459.6867 329585.6008 -4467.8621 -4459.6867 LINE MINIMIZER BRACKET: DX 0.000525851 0.0010517 DU -1.13887 7.29226 DUDX -5258.76 834.988 13169.4 PRESSURE: 1782 -4559.54 -120.374 -82.9306 -120.374 -4587.64 24.7718 -82.9306 24.7718 -4218.43 GPRESSURE: 1782 -4561.45 -117.193 -84.6003 -117.635 -4592.72 23.5834 -80.9556 28.334 -4216.11 ENERGY: 1782 2548.9223 3606.7594 5587.1900 10.1918 -89900.3894 1986.8050 0.0000 0.0000 0.0000 -76160.5209 0.0000 -76160.5209 -76160.5209 0.0000 -4455.2052 -4456.7580 329585.6008 -4455.2052 -4456.7580 LINE MINIMIZER BRACKET: DX 0.00045269 7.31616e-05 DU -1.19078 0.0519121 DUDX -5258.76 -15.5761 834.988 PRESSURE: 1783 -4559.55 -120.37 -82.9097 -120.37 -4587.69 24.801 -82.9097 24.801 -4218.5 GPRESSURE: 1783 -4561.45 -117.182 -84.588 -117.623 -4592.73 23.5739 -80.9235 28.3373 -4216.13 ENERGY: 1783 2548.9564 3606.7584 5587.1851 10.1920 -89900.4568 1986.8490 0.0000 0.0000 0.0000 -76160.5159 0.0000 -76160.5159 -76160.5159 0.0000 -4455.2445 -4456.7699 329585.6008 -4455.2445 -4456.7699 LINE MINIMIZER BRACKET: DX 0.00045269 7.31616e-06 DU -1.19078 0.00504236 DUDX -5258.76 -15.5761 69.4639 PRESSURE: 1784 -4559.54 -120.374 -82.9284 -120.374 -4587.65 24.7738 -82.9284 24.7738 -4218.44 GPRESSURE: 1784 -4561.45 -117.192 -84.599 -117.634 -4592.72 23.5814 -80.9524 28.3336 -4216.11 ENERGY: 1784 2548.9257 3606.7593 5587.1895 10.1918 -89900.3958 1986.8094 0.0000 0.0000 0.0000 -76160.5201 0.0000 -76160.5201 -76160.5201 0.0000 -4455.2087 -4456.7589 329585.6008 -4455.2087 -4456.7589 LINE MINIMIZER BRACKET: DX 0.00045269 7.31616e-07 DU -1.19078 0.000795158 DUDX -5258.76 -15.5761 -7.07343 PRESSURE: 1785 -4559.54 -120.374 -82.9306 -120.374 -4587.64 24.7718 -82.9306 24.7718 -4218.43 GPRESSURE: 1785 -4561.45 -117.193 -84.6003 -117.635 -4592.72 23.5834 -80.9556 28.334 -4216.11 ENERGY: 1785 2548.9223 3606.7594 5587.1900 10.1918 -89900.3894 1986.8050 0.0000 0.0000 0.0000 -76160.5209 0.0000 -76160.5209 -76160.5209 0.0000 -4455.2052 -4456.7580 329585.6008 -4455.2052 -4456.7580 LINE MINIMIZER REDUCING GRADIENT FROM 9486.44 TO 9.48644 PRESSURE: 1786 -4568.15 -122.488 -80.8248 -122.488 -4593.32 23.8229 -80.8248 23.8229 -4223.46 GPRESSURE: 1786 -4566.87 -118.291 -81.4074 -118.859 -4595.23 19.8822 -77.5406 25.765 -4219.44 ENERGY: 1786 2547.5572 3606.1547 5586.8709 10.2295 -89905.1512 1989.8080 0.0000 0.0000 0.0000 -76164.5308 0.0000 -76164.5308 -76164.5308 0.0000 -4461.6434 -4460.5145 329585.6008 -4461.6434 -4460.5145 PRESSURE: 1787 -4579.11 -124.562 -78.5648 -124.562 -4601.36 22.8234 -78.5648 22.8234 -4230.58 GPRESSURE: 1787 -4572.64 -119.351 -78.0474 -120.044 -4598.07 16.211 -73.9667 23.2347 -4222.94 ENERGY: 1787 2547.8525 3606.2811 5586.6104 10.3317 -89910.1279 1993.0386 0.0000 0.0000 0.0000 -76166.0137 0.0000 -76166.0137 -76166.0137 0.0000 -4470.3492 -4464.5500 329585.6008 -4470.3492 -4464.5500 PRESSURE: 1788 -4607.32 -128.809 -73.779 -128.809 -4623.64 20.7483 -73.779 20.7483 -4250.81 GPRESSURE: 1788 -4584.45 -121.558 -71.0509 -122.512 -4603.79 9.04248 -66.571 18.3667 -4230.14 ENERGY: 1788 2553.4225 3608.7272 5586.2680 10.7295 -89920.2168 2000.2280 0.0000 0.0000 0.0000 -76160.8417 0.0000 -76160.8417 -76160.8417 0.0000 -4493.9261 -4472.7945 329585.6008 -4493.9261 -4472.7945 LINE MINIMIZER BRACKET: DX 0.000568616 0.00113723 DU -1.48286 5.17199 DUDX -4827.36 -152.969 9272.79 PRESSURE: 1789 -4581.54 -124.959 -78.063 -124.959 -4603.25 22.6524 -78.063 22.6524 -4232.26 GPRESSURE: 1789 -4573.79 -119.545 -77.3256 -120.266 -4598.68 15.5146 -73.2025 22.7662 -4223.67 ENERGY: 1789 2548.1107 3606.3942 5586.5653 10.3598 -89911.1425 1993.7129 0.0000 0.0000 0.0000 -76165.9996 0.0000 -76165.9996 -76165.9996 0.0000 -4472.3539 -4465.3788 329585.6008 -4472.3539 -4465.3788 LINE MINIMIZER BRACKET: DX 0.000568616 0.000113723 DU -1.48286 0.0141066 DUDX -4827.36 -152.969 785.062 PRESSURE: 1790 -4579.79 -124.658 -78.4217 -124.658 -4601.87 22.7735 -78.4217 22.7735 -4231.06 GPRESSURE: 1790 -4572.97 -119.391 -77.8449 -120.092 -4598.23 16.0153 -73.7515 23.1027 -4223.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 2547.9171 3606.3094 5586.5977 10.3392 -89910.4165 1993.2238 0.0000 0.0000 0.0000 -76166.0293 0.0000 -76166.0293 -76166.0293 0.0000 -4470.9046 -4464.7884 329585.6008 -4470.9046 -4464.7884 LINE MINIMIZER BRACKET: DX 3.13996e-05 8.23236e-05 DU -0.0155838 0.0296904 DUDX -152.969 105.934 785.062 PRESSURE: 1791 -4579.72 -124.653 -78.4368 -124.653 -4601.81 22.7773 -78.4368 22.7773 -4231 GPRESSURE: 1791 -4572.94 -119.391 -77.8661 -120.092 -4598.21 16.0335 -73.7741 23.1146 -4223.13 ENERGY: 1791 2547.9104 3606.3065 5586.5989 10.3384 -89910.3838 1993.2052 0.0000 0.0000 0.0000 -76166.0242 0.0000 -76166.0242 -76166.0242 0.0000 -4470.8443 -4464.7599 329585.6008 -4470.8443 -4464.7599 LINE MINIMIZER BRACKET: DX 3.13996e-06 8.23236e-05 DU -0.00506567 0.0296904 DUDX 79.9978 105.934 785.062 PRESSURE: 1792 -4579.79 -124.658 -78.4217 -124.658 -4601.87 22.7735 -78.4217 22.7735 -4231.06 GPRESSURE: 1792 -4572.97 -119.391 -77.8449 -120.092 -4598.23 16.0153 -73.7515 23.1027 -4223.16 ENERGY: 1792 2547.9171 3606.3094 5586.5977 10.3392 -89910.4165 1993.2238 0.0000 0.0000 0.0000 -76166.0293 0.0000 -76166.0293 -76166.0293 0.0000 -4470.9046 -4464.7884 329585.6008 -4470.9046 -4464.7884 LINE MINIMIZER REDUCING GRADIENT FROM 8760.91 TO 8.76091 PRESSURE: 1793 -4585.58 -124.2 -79.7713 -124.2 -4604.39 19.5878 -79.7713 19.5878 -4242.29 GPRESSURE: 1793 -4569.84 -118.026 -80.0203 -119.161 -4594.46 14.8365 -75.354 22.2508 -4228.69 ENERGY: 1793 2547.2574 3606.7028 5586.3054 10.4039 -89916.1984 1995.7175 0.0000 0.0000 0.0000 -76169.8113 0.0000 -76169.8113 -76169.8113 0.0000 -4477.4183 -4464.3333 329585.6008 -4477.4183 -4464.3333 PRESSURE: 1794 -4593.49 -123.805 -81.1575 -123.805 -4608.95 16.2832 -81.1575 16.2832 -4255.61 GPRESSURE: 1794 -4566.99 -116.716 -82.2451 -118.278 -4590.87 13.6029 -77.0095 21.3538 -4234.53 ENERGY: 1794 2548.3944 3607.7078 5586.0472 10.4912 -89922.1445 1998.3974 0.0000 0.0000 0.0000 -76171.1064 0.0000 -76171.1064 -76171.1064 0.0000 -4486.0184 -4464.1303 329585.6008 -4486.0184 -4464.1303 PRESSURE: 1795 -4615.01 -123.05 -83.5725 -123.05 -4623.89 9.48425 -83.5725 9.48425 -4288.08 GPRESSURE: 1795 -4561.49 -114.097 -86.3804 -116.522 -4583.8 11.1025 -80.0177 19.5344 -4246.73 ENERGY: 1795 2556.0797 3611.5474 5585.6335 10.7338 -89934.1383 2004.3493 0.0000 0.0000 0.0000 -76165.7945 0.0000 -76165.7945 -76165.7945 0.0000 -4508.9894 -4464.0035 329585.6008 -4508.9894 -4464.0035 LINE MINIMIZER BRACKET: DX 0.000580323 0.00116065 DU -1.29509 5.3119 DUDX -4338.62 100.167 9051.88 PRESSURE: 1796 -4592.6 -123.862 -81.0167 -123.862 -4608.41 16.5987 -81.0167 16.5987 -4254.17 GPRESSURE: 1796 -4567.26 -116.863 -82.0199 -118.383 -4591.23 13.7085 -76.8414 21.4259 -4233.92 ENERGY: 1796 2548.1997 3607.5798 5586.0715 10.4815 -89921.5388 1998.1208 0.0000 0.0000 0.0000 -76171.0854 0.0000 -76171.0854 -76171.0854 0.0000 -4485.0604 -4464.1357 329585.6008 -4485.0604 -4464.1357 LINE MINIMIZER BRACKET: DX 5.80323e-05 0.00116065 DU -0.0209922 5.3119 DUDX -344.732 100.167 9051.88 PRESSURE: 1797 -4593.39 -123.805 -81.1449 -123.805 -4608.89 16.3214 -81.1449 16.3214 -4255.45 GPRESSURE: 1797 -4567.02 -116.726 -82.223 -118.284 -4590.9 13.6188 -76.9942 21.3653 -4234.46 ENERGY: 1797 2548.3724 3607.6937 5586.0498 10.4902 -89922.0772 1998.3673 0.0000 0.0000 0.0000 -76171.1038 0.0000 -76171.1038 -76171.1038 0.0000 -4485.9118 -4464.1287 329585.6008 -4485.9118 -4464.1287 LINE MINIMIZER BRACKET: DX 6.29238e-06 0.00116065 DU -0.00255807 5.3119 DUDX 51.8641 100.167 9051.88 PRESSURE: 1798 -4593.49 -123.805 -81.1575 -123.805 -4608.95 16.2832 -81.1575 16.2832 -4255.61 GPRESSURE: 1798 -4566.99 -116.716 -82.2451 -118.278 -4590.87 13.6029 -77.0095 21.3537 -4234.53 ENERGY: 1798 2548.3944 3607.7078 5586.0472 10.4912 -89922.1445 1998.3974 0.0000 0.0000 0.0000 -76171.1064 0.0000 -76171.1064 -76171.1064 0.0000 -4486.0184 -4464.1303 329585.6008 -4486.0184 -4464.1303 LINE MINIMIZER REDUCING GRADIENT FROM 11598 TO 11.598 PRESSURE: 1799 -4596.43 -125.53 -78.3594 -125.53 -4612.63 13.473 -78.3594 13.473 -4258.61 GPRESSURE: 1799 -4566.88 -118.251 -81.3513 -120.143 -4591.34 13.3828 -74.2959 20.5112 -4233.73 ENERGY: 1799 2549.1334 3607.9838 5585.6910 10.4375 -89929.5307 2000.5622 0.0000 0.0000 0.0000 -76175.7228 0.0000 -76175.7228 -76175.7228 0.0000 -4489.2222 -4463.9839 329585.6008 -4489.2222 -4463.9839 PRESSURE: 1800 -4602.11 -127.198 -75.5308 -127.198 -4618.84 10.6338 -75.5308 10.6338 -4264.1 GPRESSURE: 1800 -4567.16 -119.7 -80.4459 -121.927 -4591.88 13.2165 -71.58 19.7266 -4233.18 TIMING: 1800 CPU: 18.1776, 0.00970522/step Wall: 18.1776, 0.00970524/step, 0.00593098 hours remaining, 3628.347656 MB of memory 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 2551.3708 3608.7950 5585.3728 10.4110 -89937.1264 2002.9646 0.0000 0.0000 0.0000 -76178.2121 0.0000 -76178.2121 -76178.2121 0.0000 -4495.0179 -4464.0775 329585.6008 -4495.0179 -4464.0775 PRESSURE: 1801 -4620.47 -130.723 -69.6016 -130.723 -4639.02 4.68257 -69.6016 4.68257 -4282.16 GPRESSURE: 1801 -4567.72 -122.699 -78.4593 -125.606 -4593.3 12.8288 -65.9798 18.0797 -4232.47 ENERGY: 1801 2560.3847 3612.0194 5584.8518 10.4391 -89952.5520 2008.5302 0.0000 0.0000 0.0000 -76176.3266 0.0000 -76176.3266 -76176.3266 0.0000 -4513.8811 -4464.4959 329585.6008 -4513.8811 -4464.4959 LINE MINIMIZER BRACKET: DX 0.000500042 0.00100008 DU -2.48933 1.88546 DUDX -7151.62 -2670.99 6443.81 PRESSURE: 1802 -4606.45 -128.242 -73.8098 -128.242 -4623.68 8.92863 -73.8098 8.92863 -4268.38 GPRESSURE: 1802 -4567.25 -120.602 -79.8676 -123.032 -4592.26 13.1163 -69.9374 19.2572 -4232.88 ENERGY: 1802 2553.3828 3609.5190 5585.2041 10.4081 -89941.5783 2004.4881 0.0000 0.0000 0.0000 -76178.5762 0.0000 -76178.5762 -76178.5762 0.0000 -4499.5010 -4464.1278 329585.6008 -4499.5010 -4464.1278 LINE MINIMIZER BRACKET: DX 0.000293135 0.000706949 DU -0.364051 2.24951 DUDX -2670.99 -23.377 6443.81 PRESSURE: 1803 -4607.62 -128.501 -73.3811 -128.501 -4624.92 8.52972 -73.3811 8.52972 -4269.55 GPRESSURE: 1803 -4567.27 -120.825 -79.7161 -123.304 -4592.3 13.1059 -69.53 19.159 -4232.83 ENERGY: 1803 2553.9459 3609.7210 5585.1654 10.4088 -89942.6473 2004.8687 0.0000 0.0000 0.0000 -76178.5375 0.0000 -76178.5375 -76178.5375 0.0000 -4500.6967 -4464.1324 329585.6008 -4500.6967 -4464.1324 LINE MINIMIZER BRACKET: DX 0.000293135 7.06949e-05 DU -0.364051 0.0386397 DUDX -2670.99 -23.377 617.891 PRESSURE: 1804 -4606.57 -128.276 -73.761 -128.276 -4623.8 8.885 -73.761 8.885 -4268.49 GPRESSURE: 1804 -4567.26 -120.632 -79.8474 -123.066 -4592.27 13.1112 -69.891 19.2435 -4232.87 ENERGY: 1804 2553.4377 3609.5387 5585.2002 10.4081 -89941.6888 2004.5260 0.0000 0.0000 0.0000 -76178.5781 0.0000 -76178.5781 -76178.5781 0.0000 -4499.6228 -4464.1326 329585.6008 -4499.6228 -4464.1326 LINE MINIMIZER BRACKET: DX 7.06949e-06 6.36254e-05 DU -0.00192377 0.0405634 DUDX -23.377 40.7122 617.891 PRESSURE: 1805 -4606.56 -128.273 -73.766 -128.273 -4623.79 8.88836 -73.766 8.88836 -4268.48 GPRESSURE: 1805 -4567.26 -120.63 -79.8495 -123.064 -4592.26 13.1107 -69.8955 19.2438 -4232.87 ENERGY: 1805 2553.4322 3609.5367 5585.2006 10.4081 -89941.6760 2004.5222 0.0000 0.0000 0.0000 -76178.5761 0.0000 -76178.5761 -76178.5761 0.0000 -4499.6086 -4464.1300 329585.6008 -4499.6086 -4464.1300 LINE MINIMIZER BRACKET: DX 7.06949e-07 6.36254e-05 DU -0.00198044 0.0405634 DUDX 34.3043 40.7122 617.891 PRESSURE: 1806 -4606.57 -128.276 -73.761 -128.276 -4623.8 8.885 -73.761 8.885 -4268.49 GPRESSURE: 1806 -4567.26 -120.632 -79.8474 -123.066 -4592.27 13.1112 -69.891 19.2435 -4232.87 ENERGY: 1806 2553.4377 3609.5387 5585.2002 10.4081 -89941.6888 2004.5260 0.0000 0.0000 0.0000 -76178.5781 0.0000 -76178.5781 -76178.5781 0.0000 -4499.6228 -4464.1326 329585.6008 -4499.6228 -4464.1326 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 15416.9 TO 15.4169 PRESSURE: 1807 -4458.97 -101.244 -83.895 -101.244 -4499.78 61.2129 -83.895 61.2129 -4189.46 GPRESSURE: 1807 -4575.83 -115.066 -68.8632 -109.384 -4596.59 21.7239 -64.2894 32.2427 -4262.31 ENERGY: 1807 2649.7806 3626.2494 5586.6407 10.6444 -89929.3550 2000.0034 0.0000 0.0000 0.0000 -76056.0366 0.0000 -76056.0366 -76056.0366 0.0000 -4382.7355 -4478.2432 329585.6008 -4382.7355 -4478.2432 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 122.542 DUDX -15416.9 -15416.9 75196.2 PRESSURE: 1808 -4578.15 -123.68 -75.8926 -123.68 -4598.87 17.8811 -75.8926 17.8811 -4250.11 GPRESSURE: 1808 -4567.03 -119.448 -78.3178 -120.53 -4590.91 14.5672 -69.2919 21.4667 -4234.47 ENERGY: 1808 2549.0941 3607.5414 5585.2657 10.3071 -89939.5932 2003.4383 0.0000 0.0000 0.0000 -76183.9466 0.0000 -76183.9466 -76183.9466 0.0000 -4475.7115 -4464.1396 329585.6008 -4475.7115 -4464.1396 LINE MINIMIZER BRACKET: DX 0.000696467 0.00339953 DU -5.36853 127.91 DUDX -15416.9 11.0503 75196.2 LINE MINIMIZER REDUCING GRADIENT FROM 10779.9 TO 10.7799 PRESSURE: 1809 -4561.42 -120.641 -76.1471 -120.641 -4582.08 21.4254 -76.1471 21.4254 -4226.91 GPRESSURE: 1809 -4565.82 -118.623 -77.6559 -119.262 -4588.42 16.4754 -68.5429 22.8924 -4225.55 ENERGY: 1809 2546.8818 3606.8643 5585.2774 10.2341 -89939.7801 2001.9269 0.0000 0.0000 0.0000 -76188.5956 0.0000 -76188.5956 -76188.5956 0.0000 -4456.8018 -4459.9293 329585.6008 -4456.8018 -4459.9293 PRESSURE: 1810 -4545.23 -117.666 -76.3219 -117.666 -4565.87 24.9777 -76.3219 24.9777 -4204.32 GPRESSURE: 1810 -4564.73 -117.851 -76.9253 -118.05 -4586.08 18.4029 -67.7211 24.3362 -4216.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 2546.7853 3607.1589 5585.3301 10.2068 -89939.9271 2000.5193 0.0000 0.0000 0.0000 -76189.9267 0.0000 -76189.9267 -76189.9267 0.0000 -4438.4715 -4455.8799 329585.6008 -4438.4715 -4455.8799 PRESSURE: 1811 -4514.71 -112.002 -76.4337 -112.002 -4535.55 32.2355 -76.4337 32.2355 -4161.18 GPRESSURE: 1811 -4563.13 -116.574 -75.2615 -115.891 -4582.22 22.4533 -65.8787 27.4121 -4200.26 ENERGY: 1811 2552.9306 3610.6686 5585.5579 10.2886 -89940.3238 1998.0112 0.0000 0.0000 0.0000 -76182.8668 0.0000 -76182.8668 -76182.8668 0.0000 -4403.8146 -4448.5344 329585.6008 -4403.8146 -4448.5344 LINE MINIMIZER BRACKET: DX 0.000581764 0.00116353 DU -1.33109 7.05984 DUDX -5154.53 467.006 11699.5 PRESSURE: 1812 -4546.81 -117.954 -76.3085 -117.954 -4567.45 24.6242 -76.3085 24.6242 -4206.55 GPRESSURE: 1812 -4564.82 -117.919 -77.0011 -118.161 -4586.3 18.2107 -67.8066 24.1927 -4217.68 ENERGY: 1812 2546.6998 3607.0857 5585.3230 10.2075 -89939.9078 2000.6554 0.0000 0.0000 0.0000 -76189.9364 0.0000 -76189.9364 -76189.9364 0.0000 -4440.2710 -4456.2698 329585.6008 -4440.2710 -4456.2698 LINE MINIMIZER BRACKET: DX 0.000523587 5.81764e-05 DU -1.34084 0.0097443 DUDX -5154.53 -94.9777 467.006 PRESSURE: 1813 -4546.52 -117.904 -76.3079 -117.904 -4567.17 24.6917 -76.3079 24.6917 -4206.15 GPRESSURE: 1813 -4564.8 -117.909 -76.9842 -118.143 -4586.26 18.2488 -67.7879 24.2221 -4217.53 ENERGY: 1813 2546.7137 3607.0982 5585.3242 10.2073 -89939.9127 2000.6307 0.0000 0.0000 0.0000 -76189.9385 0.0000 -76189.9385 -76189.9385 0.0000 -4439.9465 -4456.2006 329585.6008 -4439.9465 -4456.2006 LINE MINIMIZER BRACKET: DX 1.05257e-05 4.76506e-05 DU -0.00205 0.0117943 DUDX -94.9777 6.70963 467.006 LINE MINIMIZER REDUCING GRADIENT FROM 11350.2 TO 11.3502 PRESSURE: 1814 -4543.6 -119.092 -78.4118 -119.092 -4564.7 23.8583 -78.4118 23.8583 -4201.85 GPRESSURE: 1814 -4559.1 -119.332 -80.4429 -119.621 -4583.5 20.621 -71.7771 25.0426 -4212.68 ENERGY: 1814 2546.7438 3608.3816 5585.3176 10.1878 -89944.4676 1999.6338 0.0000 0.0000 0.0000 -76194.2029 0.0000 -76194.2029 -76194.2029 0.0000 -4436.7176 -4451.7627 329585.6008 -4436.7176 -4451.7627 PRESSURE: 1815 -4541.18 -120.289 -80.514 -120.289 -4562.76 23.0753 -80.514 23.0753 -4198 GPRESSURE: 1815 -4553.5 -120.779 -83.8789 -121.125 -4580.85 23.0433 -75.7523 25.9223 -4207.86 ENERGY: 1815 2548.0097 3610.2505 5585.3360 10.1876 -89949.0467 1998.7597 0.0000 0.0000 0.0000 -76196.5032 0.0000 -76196.5032 -76196.5032 0.0000 -4433.9808 -4447.4045 329585.6008 -4433.9808 -4447.4045 PRESSURE: 1816 -4537.86 -122.659 -84.6946 -122.659 -4560.48 21.5054 -84.6946 21.5054 -4191.5 GPRESSURE: 1816 -4542.59 -123.695 -90.673 -124.17 -4575.91 27.8943 -83.642 27.7098 -4198.2 ENERGY: 1816 2554.2497 3615.7442 5585.4479 10.2449 -89958.2429 1997.3743 0.0000 0.0000 0.0000 -76195.1820 0.0000 -76195.1820 -76195.1820 0.0000 -4429.9480 -4438.9004 329585.6008 -4429.9480 -4438.9004 LINE MINIMIZER BRACKET: DX 0.000462961 0.000925922 DU -2.30033 1.32124 DUDX -7067.41 -2787.34 5765.62 PRESSURE: 1817 -4539.86 -121.048 -81.9282 -121.048 -4561.74 22.5618 -81.9282 22.5618 -4195.68 GPRESSURE: 1817 -4549.85 -121.71 -86.1652 -122.102 -4579.14 24.6506 -78.3987 26.5181 -4204.68 ENERGY: 1817 2549.5260 3611.8081 5585.3620 10.1981 -89952.0760 1998.2483 0.0000 0.0000 0.0000 -76196.9335 0.0000 -76196.9335 -76196.9335 0.0000 -4432.4268 -4444.5544 329585.6008 -4432.4268 -4444.5544 LINE MINIMIZER BRACKET: DX 0.000306203 0.000619719 DU -0.430332 1.75157 DUDX -2787.34 42.1182 5765.62 PRESSURE: 1818 -4539.98 -120.97 -81.7725 -120.97 -4561.82 22.6092 -81.7725 22.6092 -4195.89 GPRESSURE: 1818 -4550.21 -121.614 -85.9231 -122.002 -4579.29 24.4857 -78.1206 26.4541 -4204.98 ENERGY: 1818 2549.3500 3611.6409 5585.3589 10.1967 -89951.7628 1998.2971 0.0000 0.0000 0.0000 -76196.9193 0.0000 -76196.9193 -76196.9193 0.0000 -4432.5609 -4444.8257 329585.6008 -4432.5609 -4444.8257 LINE MINIMIZER BRACKET: DX 3.06203e-05 0.000619719 DU -0.0142396 1.75157 DUDX -240.824 42.1182 5765.62 PRESSURE: 1819 -4539.87 -121.04 -81.9142 -121.04 -4561.75 22.5658 -81.9142 22.5658 -4195.7 GPRESSURE: 1819 -4549.89 -121.7 -86.1426 -122.092 -4579.15 24.6333 -78.3725 26.5109 -4204.71 ENERGY: 1819 2549.5081 3611.7913 5585.3616 10.1979 -89952.0452 1998.2532 0.0000 0.0000 0.0000 -76196.9330 0.0000 -76196.9330 -76196.9330 0.0000 -4432.4406 -4444.5820 329585.6008 -4432.4406 -4444.5820 LINE MINIMIZER BRACKET: DX 3.06203e-06 0.000619719 DU -0.000583565 1.75157 DUDX 13.8259 42.1182 5765.62 PRESSURE: 1820 -4539.86 -121.048 -81.9282 -121.048 -4561.74 22.5618 -81.9282 22.5618 -4195.68 GPRESSURE: 1820 -4549.85 -121.71 -86.1652 -122.102 -4579.14 24.6506 -78.3987 26.5181 -4204.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 2549.5260 3611.8081 5585.3620 10.1981 -89952.0760 1998.2483 0.0000 0.0000 0.0000 -76196.9335 0.0000 -76196.9335 -76196.9335 0.0000 -4432.4268 -4444.5544 329585.6008 -4432.4268 -4444.5544 LINE MINIMIZER REDUCING GRADIENT FROM 12452.8 TO 12.4528 PRESSURE: 1821 -4542.99 -118.727 -80.9392 -118.727 -4564.03 21.3644 -80.9392 21.3644 -4199.95 GPRESSURE: 1821 -4550.64 -119.24 -85.0559 -119.154 -4578.71 23.8221 -78.5689 24.851 -4206.32 ENERGY: 1821 2549.2651 3612.6117 5585.3509 10.1908 -89956.4230 1997.7694 0.0000 0.0000 0.0000 -76201.2351 0.0000 -76201.2351 -76201.2351 0.0000 -4435.6550 -4445.2218 329585.6008 -4435.6550 -4445.2218 PRESSURE: 1822 -4546.64 -116.404 -79.9542 -116.404 -4566.84 20.1752 -79.9542 20.1752 -4204.75 GPRESSURE: 1822 -4551.49 -116.765 -83.9392 -116.211 -4578.37 23.0185 -78.7414 23.2088 -4208.06 ENERGY: 1822 2550.0803 3613.8421 5585.3552 10.1925 -89960.8247 1997.4295 0.0000 0.0000 0.0000 -76203.9251 0.0000 -76203.9251 -76203.9251 0.0000 -4439.4116 -4445.9733 329585.6008 -4439.4116 -4445.9733 PRESSURE: 1823 -4555.14 -111.826 -77.9945 -111.826 -4573.79 17.8569 -77.9945 17.8569 -4215.5 GPRESSURE: 1823 -4553.02 -111.899 -81.6907 -110.407 -4577.68 21.5169 -79.0746 20.0274 -4211.35 ENERGY: 1823 2554.9439 3617.5819 5585.4094 10.2234 -89969.4727 1997.1598 0.0000 0.0000 0.0000 -76204.1543 0.0000 -76204.1543 -76204.1543 0.0000 -4448.1430 -4447.3493 329585.6008 -4448.1430 -4447.3493 PRESSURE: 1824 -4577.97 -102.762 -74.0763 -102.762 -4593.46 13.296 -74.0763 13.296 -4242.6 GPRESSURE: 1824 -4556.45 -102.293 -77.0536 -98.9595 -4576.79 18.7385 -79.6529 13.9059 -4218.22 ENERGY: 1824 2577.6476 3630.1697 5585.7004 10.3950 -89986.8439 1998.2148 0.0000 0.0000 0.0000 -76184.7163 0.0000 -76184.7163 -76184.7163 0.0000 -4471.3462 -4450.4828 329585.6008 -4471.3462 -4450.4828 LINE MINIMIZER BRACKET: DX 0.000818556 0.00163711 DU -0.229236 19.438 DUDX -4345.02 3757.22 19962.2 PRESSURE: 1825 -4550.93 -113.955 -78.9086 -113.955 -4570.33 18.9367 -78.9086 18.9367 -4210.27 GPRESSURE: 1825 -4552.27 -114.158 -82.7432 -113.105 -4578 22.2087 -78.9255 21.5009 -4209.81 ENERGY: 1825 2552.1440 3615.6296 5585.3766 10.2045 -89965.4445 1997.2179 0.0000 0.0000 0.0000 -76204.8718 0.0000 -76204.8718 -76204.8718 0.0000 -4443.8423 -4446.6931 329585.6008 -4443.8423 -4446.6931 LINE MINIMIZER BRACKET: DX 0.000437668 0.000380888 DU -0.946742 0.717506 DUDX -4345.02 -12.4613 3757.22 PRESSURE: 1826 -4551.32 -113.737 -78.8209 -113.737 -4570.67 18.8334 -78.8209 18.8334 -4210.78 GPRESSURE: 1826 -4552.34 -113.926 -82.6415 -112.829 -4577.98 22.1438 -78.9442 21.3582 -4209.97 ENERGY: 1826 2552.3819 3615.8082 5585.3793 10.2061 -89965.8496 1997.2068 0.0000 0.0000 0.0000 -76204.8673 0.0000 -76204.8673 -76204.8673 0.0000 -4444.2569 -4446.7609 329585.6008 -4444.2569 -4446.7609 LINE MINIMIZER BRACKET: DX 0.000437668 3.80888e-05 DU -0.946742 0.00454065 DUDX -4345.02 -12.4613 364.512 PRESSURE: 1827 -4550.97 -113.931 -78.8989 -113.931 -4570.36 18.9232 -78.8989 18.9232 -4210.32 GPRESSURE: 1827 -4552.28 -114.133 -82.732 -113.075 -4578 22.1988 -78.9262 21.4833 -4209.82 ENERGY: 1827 2552.1674 3615.6473 5585.3769 10.2047 -89965.4852 1997.2167 0.0000 0.0000 0.0000 -76204.8723 0.0000 -76204.8723 -76204.8723 0.0000 -4443.8839 -4446.7003 329585.6008 -4443.8839 -4446.7003 LINE MINIMIZER BRACKET: DX 3.80888e-06 3.42799e-05 DU -0.000465961 0.00500661 DUDX -12.4613 25.2331 364.512 PRESSURE: 1828 -4550.96 -113.933 -78.8998 -113.933 -4570.36 18.9243 -78.8998 18.9243 -4210.31 GPRESSURE: 1828 -4552.28 -114.135 -82.733 -113.078 -4578 22.1995 -78.926 21.4848 -4209.82 ENERGY: 1828 2552.1650 3615.6456 5585.3768 10.2047 -89965.4813 1997.2168 0.0000 0.0000 0.0000 -76204.8724 0.0000 -76204.8724 -76204.8724 0.0000 -4443.8798 -4446.6997 329585.6008 -4443.8798 -4446.6997 LINE MINIMIZER BRACKET: DX 3.42799e-06 3.80888e-07 DU -0.000539641 7.36807e-05 DUDX -12.4613 21.4632 25.2331 PRESSURE: 1829 -4550.96 -113.936 -78.9014 -113.936 -4570.36 18.9271 -78.9014 18.9271 -4210.31 GPRESSURE: 1829 -4552.28 -114.138 -82.7348 -113.081 -4577.99 22.202 -78.9268 21.488 -4209.82 ENERGY: 1829 2552.1629 3615.6440 5585.3768 10.2046 -89965.4764 1997.2169 0.0000 0.0000 0.0000 -76204.8711 0.0000 -76204.8711 -76204.8711 0.0000 -4443.8747 -4446.6976 329585.6008 -4443.8747 -4446.6976 LINE MINIMIZER BRACKET: DX 3.42799e-07 3.80888e-07 DU -0.00128933 7.36807e-05 DUDX 18.0795 21.4632 25.2331 PRESSURE: 1830 -4550.96 -113.933 -78.8998 -113.933 -4570.36 18.9243 -78.8998 18.9243 -4210.31 GPRESSURE: 1830 -4552.28 -114.135 -82.733 -113.078 -4578 22.1995 -78.926 21.4848 -4209.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 2552.1650 3615.6456 5585.3768 10.2047 -89965.4813 1997.2168 0.0000 0.0000 0.0000 -76204.8724 0.0000 -76204.8724 -76204.8724 0.0000 -4443.8798 -4446.6997 329585.6008 -4443.8798 -4446.6997 LINE MINIMIZER REDUCING GRADIENT FROM 15044.2 TO 15.0442 PRESSURE: 1831 -4551.52 -115.922 -81.0376 -115.922 -4574.57 21.9258 -81.0376 21.9258 -4206.89 GPRESSURE: 1831 -4562.34 -118.226 -81.4249 -116.047 -4584.9 22.4258 -80.2842 20.6862 -4214.42 ENERGY: 1831 2549.4606 3614.7885 5585.3610 10.1678 -89969.2390 1997.4359 0.0000 0.0000 0.0000 -76212.0252 0.0000 -76212.0252 -76212.0252 0.0000 -4444.3272 -4453.8900 329585.6008 -4444.3272 -4453.8900 PRESSURE: 1832 -4554.29 -117.928 -83.1755 -117.928 -4580.89 24.9581 -83.1755 24.9581 -4205.68 GPRESSURE: 1832 -4572.52 -122.383 -80.053 -119.094 -4591.77 22.7342 -81.589 19.9618 -4219.06 ENERGY: 1832 2551.4438 3615.5052 5585.4122 10.2065 -89973.0011 1998.2905 0.0000 0.0000 0.0000 -76212.1430 0.0000 -76212.1430 -76212.1430 0.0000 -4446.9507 -4461.1176 329585.6008 -4446.9507 -4461.1176 PRESSURE: 1833 -4567.03 -122.137 -87.6894 -122.137 -4599.74 30.9701 -87.6894 30.9701 -4210.07 GPRESSURE: 1833 -4593.8 -131.057 -77.3922 -125.546 -4605.3 23.4339 -84.2479 18.5803 -4228.64 ENERGY: 1833 2569.4543 3621.6597 5585.7150 10.5108 -89980.6711 2001.8436 0.0000 0.0000 0.0000 -76191.4877 0.0000 -76191.4877 -76191.4877 0.0000 -4458.9462 -4475.9133 329585.6008 -4458.9462 -4475.9133 LINE MINIMIZER BRACKET: DX 0.000710798 0.0014216 DU -0.117765 20.6552 DUDX -5152.61 4707.45 24361.8 PRESSURE: 1834 -4552.67 -116.978 -82.1415 -116.978 -4577.56 23.5069 -82.1415 23.5069 -4206 GPRESSURE: 1834 -4567.58 -120.387 -80.7215 -117.634 -4588.44 22.5916 -80.9653 20.319 -4216.83 ENERGY: 1834 2549.9011 3614.9625 5585.3791 10.1784 -89971.1813 1997.7994 0.0000 0.0000 0.0000 -76212.9608 0.0000 -76212.9608 -76212.9608 0.0000 -4445.4083 -4457.6173 329585.6008 -4445.4083 -4457.6173 LINE MINIMIZER BRACKET: DX 0.000367482 0.000343316 DU -0.935634 0.817868 DUDX -5152.61 -51.6059 4707.45 PRESSURE: 1835 -4552.82 -117.08 -82.2463 -117.08 -4577.88 23.6536 -82.2463 23.6536 -4205.95 GPRESSURE: 1835 -4568.08 -120.592 -80.6564 -117.786 -4588.79 22.6064 -81.0288 20.2838 -4217.06 ENERGY: 1835 2550.0062 3615.0003 5585.3817 10.1804 -89971.3718 1997.8420 0.0000 0.0000 0.0000 -76212.9612 0.0000 -76212.9612 -76212.9612 0.0000 -4445.5495 -4457.9768 329585.6008 -4445.5495 -4457.9768 LINE MINIMIZER BRACKET: DX 3.43316e-05 0.000308984 DU -0.000405633 0.818274 DUDX -51.6059 424.607 4707.45 LINE MINIMIZER REDUCING GRADIENT FROM 14764.9 TO 14.7649 PRESSURE: 1836 -4555.55 -110.874 -85.5303 -110.874 -4589.14 23.4773 -85.5303 23.4773 -4224.72 GPRESSURE: 1836 -4571.51 -116.015 -83.6167 -113.549 -4598.36 23.6711 -86.3324 19.469 -4236.81 ENERGY: 1836 2546.9466 3612.5665 5585.3571 10.2181 -89973.5253 1998.7492 0.0000 0.0000 0.0000 -76219.6877 0.0000 -76219.6877 -76219.6877 0.0000 -4456.4681 -4468.8941 329585.6008 -4456.4681 -4468.8941 PRESSURE: 1837 -4560.54 -104.704 -88.8327 -104.704 -4602.5 23.2515 -88.8327 23.2515 -4245.83 GPRESSURE: 1837 -4575.17 -111.479 -86.5701 -109.359 -4607.94 24.7353 -91.6115 18.644 -4256.76 ENERGY: 1837 2548.4602 3611.6518 5585.3864 10.3113 -89975.7574 2000.2555 0.0000 0.0000 0.0000 -76219.6923 0.0000 -76219.6923 -76219.6923 0.0000 -4469.6254 -4479.9584 329585.6008 -4469.6254 -4479.9584 PRESSURE: 1838 -4576.83 -92.3146 -95.6463 -92.3146 -4635.49 22.7654 -95.6463 22.7654 -4294.78 GPRESSURE: 1838 -4582.77 -102.37 -92.5804 -100.959 -4627.04 26.9827 -102.233 17.0583 -4296.98 ENERGY: 1838 2565.2228 3614.3758 5585.6056 10.6626 -89980.1651 2005.0152 0.0000 0.0000 0.0000 -76199.2830 0.0000 -76199.2830 -76199.2830 0.0000 -4502.3664 -4502.2621 329585.6008 -4502.3664 -4502.2621 LINE MINIMIZER BRACKET: DX 0.000686545 0.00137309 DU -0.00452501 20.4093 DUDX -4877.57 4992.65 24711.2 PRESSURE: 1839 -4557.8 -107.77 -87.2039 -107.77 -4595.61 23.3543 -87.2039 23.3543 -4234.96 GPRESSURE: 1839 -4573.35 -113.728 -85.1212 -111.436 -4603.2 24.1872 -88.9994 19.0398 -4246.74 ENERGY: 1839 2547.1326 3611.9187 5585.3651 10.2579 -89974.6466 1999.4293 0.0000 0.0000 0.0000 -76220.5430 0.0000 -76220.5430 -76220.5430 0.0000 -4462.7906 -4474.4292 329585.6008 -4462.7906 -4474.4292 LINE MINIMIZER BRACKET: DX 0.000343725 0.00034282 DU -0.855292 0.850767 DUDX -4877.57 65.6538 4992.65 PRESSURE: 1840 -4557.55 -108.088 -87.0428 -108.088 -4594.94 23.3667 -87.0428 23.3667 -4233.91 GPRESSURE: 1840 -4573.16 -113.964 -84.9775 -111.654 -4602.72 24.1352 -88.739 19.0835 -4245.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 2547.0624 3611.9663 5585.3637 10.2533 -89974.5348 1999.3546 0.0000 0.0000 0.0000 -76220.5345 0.0000 -76220.5345 -76220.5345 0.0000 -4462.1345 -4473.8759 329585.6008 -4462.1345 -4473.8759 LINE MINIMIZER BRACKET: DX 3.43725e-05 0.00034282 DU -0.00851715 0.850767 DUDX -428.48 65.6538 4992.65 PRESSURE: 1841 -4557.78 -107.804 -87.183 -107.804 -4595.54 23.3564 -87.183 23.3564 -4234.85 GPRESSURE: 1841 -4573.33 -113.754 -85.102 -111.459 -4603.15 24.1827 -88.968 19.0453 -4246.64 ENERGY: 1841 2547.1247 3611.9235 5585.3649 10.2574 -89974.6367 1999.4214 0.0000 0.0000 0.0000 -76220.5447 0.0000 -76220.5447 -76220.5447 0.0000 -4462.7238 -4474.3734 329585.6008 -4462.7238 -4474.3734 LINE MINIMIZER BRACKET: DX 3.07727e-05 3.59983e-06 DU -0.0102182 0.00170101 DUDX -428.48 13.8993 65.6538 LINE MINIMIZER REDUCING GRADIENT FROM 12758.7 TO 12.7587 PRESSURE: 1842 -4580.77 -113.44 -80.7086 -113.44 -4610.92 21.2506 -80.7086 21.2506 -4248.88 GPRESSURE: 1842 -4579.68 -115.928 -80.0435 -114.781 -4603.62 24.2911 -86.3543 17.9205 -4247.22 ENERGY: 1842 2548.6656 3609.6161 5585.2513 10.2240 -89980.7960 2000.2931 0.0000 0.0000 0.0000 -76226.7459 0.0000 -76226.7459 -76226.7459 0.0000 -4480.1869 -4476.8408 329585.6008 -4480.1869 -4476.8408 PRESSURE: 1843 -4605.49 -118.996 -74.2143 -118.996 -4628.13 19.1034 -74.2143 19.1034 -4264.72 GPRESSURE: 1843 -4586.1 -118.036 -74.9779 -118.041 -4604.27 24.4028 -83.7272 16.7773 -4247.93 ENERGY: 1843 2553.9287 3608.6261 5585.1909 10.2220 -89987.0118 2001.5995 0.0000 0.0000 0.0000 -76227.4447 0.0000 -76227.4447 -76227.4447 0.0000 -4499.4481 -4479.4351 329585.6008 -4499.4481 -4479.4351 PRESSURE: 1844 -4660.2 -130.108 -61.1187 -130.108 -4667.39 14.8208 -61.1187 14.8208 -4302.24 GPRESSURE: 1844 -4599.2 -122.289 -64.7777 -124.615 -4605.44 24.7325 -78.3868 14.5739 -4250.17 ENERGY: 1844 2575.6581 3610.5968 5585.2302 10.3117 -89999.5156 2005.4926 0.0000 0.0000 0.0000 -76212.2261 0.0000 -76212.2261 -76212.2261 0.0000 -4543.2792 -4484.9349 329585.6008 -4543.2792 -4484.9349 LINE MINIMIZER BRACKET: DX 0.000703918 0.00140784 DU -0.69879 15.2185 DUDX -4891.07 2979.76 18744.3 PRESSURE: 1845 -4596 -116.941 -76.6571 -116.941 -4621.5 19.9247 -76.6571 19.9247 -4258.52 GPRESSURE: 1845 -4583.67 -117.272 -76.8846 -116.844 -4604.04 24.3712 -84.7184 17.2196 -4247.6 ENERGY: 1845 2551.5180 3608.8430 5585.2073 10.2191 -89984.6661 2001.0590 0.0000 0.0000 0.0000 -76227.8197 0.0000 -76227.8197 -76227.8197 0.0000 -4492.0037 -4478.4379 329585.6008 -4492.0037 -4478.4379 LINE MINIMIZER BRACKET: DX 0.000439913 0.000264005 DU -1.07381 0.375019 DUDX -4891.07 27.1736 2979.76 PRESSURE: 1846 -4594.43 -116.599 -77.0756 -116.599 -4620.4 20.0488 -77.0756 20.0488 -4257.5 GPRESSURE: 1846 -4583.26 -117.144 -77.2136 -116.646 -4603.99 24.3543 -84.8962 17.2819 -4247.55 ENERGY: 1846 2551.1673 3608.8972 5585.2108 10.2190 -89984.2685 2000.9748 0.0000 0.0000 0.0000 -76227.7994 0.0000 -76227.7994 -76227.7994 0.0000 -4490.7791 -4478.2652 329585.6008 -4490.7791 -4478.2652 LINE MINIMIZER BRACKET: DX 4.39913e-05 0.000264005 DU -0.020259 0.375019 DUDX -464.725 27.1736 2979.76 PRESSURE: 1847 -4595.84 -116.907 -76.7028 -116.907 -4621.39 19.9349 -76.7028 19.9349 -4258.42 GPRESSURE: 1847 -4583.63 -117.259 -76.9222 -116.825 -4604.04 24.3671 -84.7396 17.2233 -4247.6 ENERGY: 1847 2551.4823 3608.8482 5585.2077 10.2190 -89984.6275 2001.0505 0.0000 0.0000 0.0000 -76227.8199 0.0000 -76227.8199 -76227.8199 0.0000 -4491.8824 -4478.4221 329585.6008 -4491.8824 -4478.4221 LINE MINIMIZER BRACKET: DX 3.95922e-05 4.39913e-06 DU -0.0204227 0.000163732 DUDX -464.725 -22.004 27.1736 PRESSURE: 1848 -4595.87 -116.914 -76.6961 -116.914 -4621.41 19.9331 -76.6961 19.9331 -4258.44 GPRESSURE: 1848 -4583.64 -117.262 -76.9169 -116.829 -4604.04 24.3678 -84.7373 17.2228 -4247.6 ENERGY: 1848 2551.4889 3608.8472 5585.2076 10.2190 -89984.6347 2001.0521 0.0000 0.0000 0.0000 -76227.8199 0.0000 -76227.8199 -76227.8199 0.0000 -4491.9049 -4478.4250 329585.6008 -4491.9049 -4478.4250 LINE MINIMIZER BRACKET: DX 8.17234e-07 3.58189e-06 DU -1.0676e-06 0.0001648 DUDX -22.004 -12.8631 27.1736 LINE MINIMIZER REDUCING GRADIENT FROM 10933.9 TO 10.9339 PRESSURE: 1849 -4596.58 -113.053 -78.8838 -113.053 -4632.62 20.5459 -78.8838 20.5459 -4262.02 GPRESSURE: 1849 -4578.56 -112.807 -76.317 -111.967 -4607.07 22.9134 -85.511 16.3752 -4242.54 ENERGY: 1849 2553.5248 3606.8387 5585.0445 10.2170 -89990.1572 2001.2249 0.0000 0.0000 0.0000 -76233.3073 0.0000 -76233.3073 -76233.3073 0.0000 -4497.0727 -4476.0573 329585.6008 -4497.0727 -4476.0573 PRESSURE: 1850 -4598.78 -109.206 -81.0266 -109.206 -4645.09 21.1588 -81.0266 21.1588 -4267.05 GPRESSURE: 1850 -4573.68 -108.426 -75.6424 -107.191 -4610.02 21.4806 -86.2043 15.5455 -4237.62 TIMING: 1850 CPU: 18.6582, 0.00961084/step Wall: 18.6582, 0.00961084/step, 0.00573981 hours remaining, 3628.347656 MB of memory 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 2558.5123 3605.9216 5584.9313 10.2696 -89995.6629 2001.7078 0.0000 0.0000 0.0000 -76234.3203 0.0000 -76234.3203 -76234.3203 0.0000 -4503.6422 -4473.7746 329585.6008 -4503.6422 -4473.7746 PRESSURE: 1851 -4607.81 -101.46 -85.3099 -101.46 -4673.96 22.4475 -85.3099 22.4475 -4281.44 GPRESSURE: 1851 -4564.6 -99.8009 -74.1645 -97.7984 -4615.85 18.7493 -87.4906 13.996 -4228.16 ENERGY: 1851 2577.3355 3607.3604 5584.8551 10.5388 -90006.6878 2003.5952 0.0000 0.0000 0.0000 -76223.0027 0.0000 -76223.0027 -76223.0027 0.0000 -4521.0713 -4469.5393 329585.6008 -4521.0713 -4469.5393 LINE MINIMIZER BRACKET: DX 0.000701862 0.00140372 DU -1.01305 11.3176 DUDX -4594.06 1739.96 14395.7 PRESSURE: 1852 -4598.01 -110.281 -80.4547 -110.281 -4641.54 20.9879 -80.4547 20.9879 -4265.55 GPRESSURE: 1852 -4574.97 -109.639 -75.8437 -108.512 -4609.2 21.8663 -86.0335 15.7675 -4238.97 ENERGY: 1852 2556.8562 3606.0639 5584.9572 10.2498 -89994.1510 2001.5452 0.0000 0.0000 0.0000 -76234.4787 0.0000 -76234.4787 -76234.4787 0.0000 -4501.6971 -4474.3795 329585.6008 -4501.6971 -4474.3795 LINE MINIMIZER BRACKET: DX 0.000510048 0.000191813 DU -1.17137 0.158326 DUDX -4594.06 9.41775 1739.96 LINE MINIMIZER REDUCING GRADIENT FROM 10774.4 TO 10.7744 PRESSURE: 1853 -4594.61 -112.567 -81.2744 -112.567 -4625.51 23.5634 -81.2744 23.5634 -4262.27 GPRESSURE: 1853 -4581.11 -112.917 -73.7567 -111.564 -4601.57 24.4645 -84.1267 19.3219 -4242.34 ENERGY: 1853 2555.0755 3604.8698 5584.7939 10.3506 -89996.8509 2002.3001 0.0000 0.0000 0.0000 -76239.4609 0.0000 -76239.4609 -76239.4609 0.0000 -4494.1300 -4475.0057 329585.6008 -4494.1300 -4475.0057 PRESSURE: 1854 -4592.67 -114.998 -82.0817 -114.998 -4610.88 26.2608 -82.0817 26.2608 -4260.18 GPRESSURE: 1854 -4587.45 -116.349 -71.6576 -114.779 -4594.11 27.2125 -82.2063 23.0163 -4245.77 ENERGY: 1854 2556.0989 3604.7846 5584.6818 10.5031 -89999.5214 2003.3183 0.0000 0.0000 0.0000 -76240.1348 0.0000 -76240.1348 -76240.1348 0.0000 -4487.9111 -4475.7775 329585.6008 -4487.9111 -4475.7775 PRESSURE: 1855 -4593.13 -120.21 -83.4806 -120.21 -4586 31.7036 -83.4806 31.7036 -4259.98 GPRESSURE: 1855 -4600.75 -123.613 -67.2585 -121.619 -4579.94 32.8598 -78.124 30.533 -4253.2 ENERGY: 1855 2566.5402 3607.9419 5584.6125 10.9645 -90004.9293 2006.1391 0.0000 0.0000 0.0000 -76228.7310 0.0000 -76228.7310 -76228.7310 0.0000 -4479.7041 -4477.9640 329585.6008 -4479.7041 -4477.9640 LINE MINIMIZER BRACKET: DX 0.000657907 0.00131581 DU -0.673879 11.4037 DUDX -4273.55 2219.01 15186.5 PRESSURE: 1856 -4593.14 -114.177 -81.7956 -114.177 -4615.69 25.3574 -81.7956 25.3574 -4260.73 GPRESSURE: 1856 -4585.23 -115.185 -72.3637 -113.687 -4596.61 26.2896 -82.8522 21.7686 -4244.56 ENERGY: 1856 2555.4335 3604.6890 5584.7144 10.4451 -89998.5835 2002.9405 0.0000 0.0000 0.0000 -76240.3611 0.0000 -76240.3611 -76240.3611 0.0000 -4489.8544 -4475.4642 329585.6008 -4489.8544 -4475.4642 LINE MINIMIZER BRACKET: DX 0.000432842 0.000225065 DU -0.900228 0.226349 DUDX -4273.55 -1.32279 2219.01 LINE MINIMIZER REDUCING GRADIENT FROM 10817.5 TO 10.8175 PRESSURE: 1857 -4577.46 -112.645 -84.6368 -112.645 -4607.64 21.4275 -84.6368 21.4275 -4237.52 GPRESSURE: 1857 -4577.23 -112.67 -76.0734 -111.418 -4598.96 24.0609 -86.765 21.2411 -4235.29 ENERGY: 1857 2552.7237 3604.7374 5584.5451 10.4450 -90001.0728 2003.7315 0.0000 0.0000 0.0000 -76244.8902 0.0000 -76244.8902 -76244.8902 0.0000 -4474.2076 -4470.4939 329585.6008 -4474.2076 -4470.4939 PRESSURE: 1858 -4563.26 -111.321 -87.4368 -111.321 -4601.06 17.5298 -87.4368 17.5298 -4215.73 GPRESSURE: 1858 -4569.47 -110.366 -79.6996 -109.366 -4601.53 21.8821 -90.5784 20.7622 -4226.27 ENERGY: 1858 2553.1204 3605.9021 5584.4160 10.4660 -90003.5781 2004.7596 0.0000 0.0000 0.0000 -76244.9141 0.0000 -76244.9141 -76244.9141 0.0000 -4460.0158 -4465.7581 329585.6008 -4460.0158 -4465.7581 PRESSURE: 1859 -4538.9 -109.122 -93.0257 -109.122 -4592.15 9.78829 -93.0257 9.78829 -4176.25 GPRESSURE: 1859 -4554.32 -106.217 -86.7789 -105.702 -4607.15 17.6312 -98.026 19.8884 -4208.83 ENERGY: 1859 2563.2221 3611.5827 5584.2785 10.5710 -90008.4375 2007.5225 0.0000 0.0000 0.0000 -76231.2608 0.0000 -76231.2608 -76231.2608 0.0000 -4435.7677 -4456.7659 329585.6008 -4435.7677 -4456.7659 LINE MINIMIZER BRACKET: DX 0.000624776 0.00124955 DU -0.0239194 13.6534 DUDX -3588.4 3633.98 18066.3 PRESSURE: 1860 -4570.08 -111.976 -86.0596 -111.976 -4604.15 19.4276 -86.0596 19.4276 -4226.33 GPRESSURE: 1860 -4573.25 -111.506 -77.9186 -110.381 -4600.25 22.9278 -88.7064 20.9671 -4230.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 2552.5360 3605.1862 5584.4748 10.4529 -90002.3347 2004.2214 0.0000 0.0000 0.0000 -76245.4633 0.0000 -76245.4633 -76245.4633 0.0000 -4466.8537 -4468.0684 329585.6008 -4466.8537 -4468.0684 LINE MINIMIZER BRACKET: DX 0.000315645 0.000309131 DU -0.573102 0.549183 DUDX -3588.4 61.2267 3633.98 PRESSURE: 1861 -4570.8 -112.052 -85.9191 -112.052 -4604.46 19.6198 -85.9191 19.6198 -4227.43 GPRESSURE: 1861 -4573.65 -111.632 -77.7357 -110.494 -4600.1 23.0337 -88.5137 20.9863 -4231.15 ENERGY: 1861 2552.5191 3605.1285 5584.4814 10.4519 -90002.2025 2004.1697 0.0000 0.0000 0.0000 -76245.4519 0.0000 -76245.4519 -76245.4519 0.0000 -4467.5654 -4468.3014 329585.6008 -4467.5654 -4468.3014 LINE MINIMIZER BRACKET: DX 3.15645e-05 0.000309131 DU -0.0114427 0.549183 DUDX -303.632 61.2267 3633.98 PRESSURE: 1862 -4570.15 -111.982 -86.046 -111.982 -4604.18 19.4511 -86.046 19.4511 -4226.44 GPRESSURE: 1862 -4573.29 -111.517 -77.9007 -110.391 -4600.24 22.9426 -88.6873 20.9733 -4230.74 ENERGY: 1862 2552.5340 3605.1803 5584.4755 10.4528 -90002.3203 2004.2162 0.0000 0.0000 0.0000 -76245.4614 0.0000 -76245.4614 -76245.4614 0.0000 -4466.9232 -4468.0903 329585.6008 -4466.9232 -4468.0903 LINE MINIMIZER BRACKET: DX 3.15645e-06 0.000309131 DU -0.00187734 0.549183 DUDX 24.7339 61.2267 3633.98 PRESSURE: 1863 -4570.08 -111.976 -86.0596 -111.976 -4604.15 19.4276 -86.0596 19.4276 -4226.33 GPRESSURE: 1863 -4573.25 -111.506 -77.9185 -110.381 -4600.25 22.9278 -88.7064 20.9671 -4230.7 ENERGY: 1863 2552.5360 3605.1862 5584.4748 10.4529 -90002.3347 2004.2214 0.0000 0.0000 0.0000 -76245.4633 0.0000 -76245.4633 -76245.4633 0.0000 -4466.8537 -4468.0684 329585.6008 -4466.8537 -4468.0684 LINE MINIMIZER REDUCING GRADIENT FROM 9294.35 TO 9.29435 PRESSURE: 1864 -4571.87 -115.657 -83.268 -115.657 -4600.08 18.56 -83.268 18.56 -4220.46 GPRESSURE: 1864 -4573.84 -113.07 -76.7033 -112.06 -4598.61 20.6752 -87.9979 19.955 -4227.19 ENERGY: 1864 2551.6223 3606.7109 5584.3451 10.3483 -90008.1798 2005.4319 0.0000 0.0000 0.0000 -76249.7213 0.0000 -76249.7213 -76249.7213 0.0000 -4464.1373 -4466.5499 329585.6008 -4464.1373 -4466.5499 PRESSURE: 1865 -4574.91 -119.42 -80.3896 -119.42 -4597.22 17.7215 -80.3896 17.7215 -4215.72 GPRESSURE: 1865 -4574.58 -114.711 -75.411 -113.815 -4597.05 18.479 -87.2045 18.9927 -4223.76 ENERGY: 1865 2552.9786 3609.0462 5584.2481 10.2742 -90014.0348 2006.8426 0.0000 0.0000 0.0000 -76250.6452 0.0000 -76250.6452 -76250.6452 0.0000 -4462.6180 -4465.1302 329585.6008 -4462.6180 -4465.1302 PRESSURE: 1866 -4584.69 -127.255 -74.4166 -127.255 -4595.36 15.9524 -74.4166 15.9524 -4209.58 GPRESSURE: 1866 -4576.46 -118.295 -72.6474 -117.615 -4594.37 14.0744 -85.4522 17.0417 -4217.04 ENERGY: 1866 2562.5176 3616.1492 5584.1515 10.2182 -90025.8032 2010.2624 0.0000 0.0000 0.0000 -76242.5044 0.0000 -76242.5044 -76242.5044 0.0000 -4463.2076 -4462.6229 329585.6008 -4463.2076 -4462.6229 LINE MINIMIZER BRACKET: DX 0.000639036 0.00127807 DU -0.923831 8.14077 DUDX -4087.81 1123.78 11565.9 PRESSURE: 1867 -4574.14 -118.616 -81.0217 -118.616 -4597.76 17.8991 -81.0217 17.8991 -4216.67 GPRESSURE: 1867 -4574.41 -114.369 -75.6936 -113.449 -4597.4 18.9504 -87.3788 19.197 -4224.51 ENERGY: 1867 2552.4879 3608.4662 5584.2665 10.2878 -90012.7612 2006.5170 0.0000 0.0000 0.0000 -76250.7358 0.0000 -76250.7358 -76250.7358 0.0000 -4462.8569 -4465.4406 329585.6008 -4462.8569 -4465.4406 LINE MINIMIZER BRACKET: DX 0.00049929 0.000139746 DU -1.01445 0.0906219 DUDX -4087.81 -16.3625 1123.78 PRESSURE: 1868 -4574.2 -118.692 -80.9584 -118.692 -4597.7 17.8802 -80.9584 17.8802 -4216.57 GPRESSURE: 1868 -4574.41 -114.4 -75.665 -113.482 -4597.37 18.9026 -87.3614 19.1753 -4224.43 ENERGY: 1868 2552.5321 3608.5225 5584.2646 10.2863 -90012.8836 2006.5492 0.0000 0.0000 0.0000 -76250.7289 0.0000 -76250.7289 -76250.7289 0.0000 -4462.8246 -4465.4036 329585.6008 -4462.8246 -4465.4036 LINE MINIMIZER BRACKET: DX 0.00049929 1.39746e-05 DU -1.01445 0.0068684 DUDX -4087.81 -16.3625 97.608 PRESSURE: 1869 -4574.15 -118.623 -81.0162 -118.623 -4597.75 17.8978 -81.0162 17.8978 -4216.66 GPRESSURE: 1869 -4574.41 -114.372 -75.6916 -113.452 -4597.39 18.9462 -87.378 19.1953 -4224.5 ENERGY: 1869 2552.4923 3608.4718 5584.2663 10.2876 -90012.7723 2006.5202 0.0000 0.0000 0.0000 -76250.7340 0.0000 -76250.7340 -76250.7340 0.0000 -4462.8522 -4465.4356 329585.6008 -4462.8522 -4465.4356 LINE MINIMIZER BRACKET: DX 0.00049929 1.39746e-06 DU -1.01445 0.00179927 DUDX -4087.81 -16.3625 -4.96285 PRESSURE: 1870 -4574.14 -118.616 -81.0217 -118.616 -4597.76 17.8991 -81.0217 17.8991 -4216.67 GPRESSURE: 1870 -4574.41 -114.369 -75.6936 -113.449 -4597.4 18.9504 -87.3788 19.197 -4224.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 2552.4879 3608.4662 5584.2665 10.2878 -90012.7613 2006.5170 0.0000 0.0000 0.0000 -76250.7358 0.0000 -76250.7358 -76250.7358 0.0000 -4462.8569 -4465.4406 329585.6008 -4462.8569 -4465.4406 LINE MINIMIZER REDUCING GRADIENT FROM 8273.61 TO 8.27361 PRESSURE: 1871 -4569.44 -117.08 -86.9218 -117.08 -4594.99 20.095 -86.9218 20.095 -4224.07 GPRESSURE: 1871 -4568.47 -113.758 -81.7437 -113.096 -4595.93 18.9198 -92.8047 18.9879 -4228.56 ENERGY: 1871 2552.3350 3609.7006 5584.1528 10.2263 -90018.5496 2007.5074 0.0000 0.0000 0.0000 -76254.6276 0.0000 -76254.6276 -76254.6276 0.0000 -4462.8341 -4464.3203 329585.6008 -4462.8341 -4464.3203 PRESSURE: 1872 -4565.77 -115.589 -92.8298 -115.589 -4593.28 22.3133 -92.8298 22.3133 -4232.51 GPRESSURE: 1872 -4562.61 -113.196 -87.7991 -112.794 -4594.56 18.9172 -98.2351 18.8084 -4232.74 ENERGY: 1872 2554.0100 3611.6221 5584.0627 10.1922 -90024.3489 2008.6563 0.0000 0.0000 0.0000 -76255.8056 0.0000 -76255.8056 -76255.8056 0.0000 -4463.8515 -4463.3036 329585.6008 -4463.8515 -4463.3036 PRESSURE: 1873 -4561.57 -112.889 -104.669 -112.889 -4593.06 26.7935 -104.669 26.7935 -4252.34 GPRESSURE: 1873 -4551.2 -112.387 -99.9225 -112.488 -4592.18 18.9643 -109.103 18.5018 -4241.33 ENERGY: 1873 2562.8389 3617.5294 5583.9534 10.2071 -90035.9662 2011.4291 0.0000 0.0000 0.0000 -76250.0083 0.0000 -76250.0083 -76250.0083 0.0000 -4468.9905 -4461.5703 329585.6008 -4468.9905 -4461.5703 LINE MINIMIZER BRACKET: DX 0.000637607 0.00127521 DU -1.17803 5.79724 DUDX -4024.27 223.155 8717.45 PRESSURE: 1874 -4566.05 -115.751 -92.2489 -115.751 -4593.38 22.099 -92.2489 22.099 -4231.6 GPRESSURE: 1874 -4563.16 -113.265 -87.2031 -112.837 -4594.67 18.926 -97.7028 18.8334 -4232.29 ENERGY: 1874 2553.7603 3611.3990 5584.0707 10.1944 -90023.7460 2008.5343 0.0000 0.0000 0.0000 -76255.7874 0.0000 -76255.7874 -76255.7874 0.0000 -4463.6766 -4463.3744 329585.6008 -4463.6766 -4463.3744 LINE MINIMIZER BRACKET: DX 6.37607e-05 0.00127521 DU -0.0181817 5.79724 DUDX -201.555 223.155 8717.45 PRESSURE: 1875 -4565.84 -115.629 -92.7054 -115.629 -4593.3 22.2588 -92.7054 22.2588 -4232.29 GPRESSURE: 1875 -4562.74 -113.216 -87.6707 -112.808 -4594.58 18.9118 -98.1215 18.8067 -4232.63 ENERGY: 1875 2553.9536 3611.5726 5584.0644 10.1927 -90024.2152 2008.6294 0.0000 0.0000 0.0000 -76255.8025 0.0000 -76255.8025 -76255.8025 0.0000 -4463.8106 -4463.3175 329585.6008 -4463.8106 -4463.3175 LINE MINIMIZER BRACKET: DX 1.39959e-05 0.00127521 DU -0.00310402 5.79724 DUDX 129.932 223.155 8717.45 PRESSURE: 1876 -4565.77 -115.589 -92.8298 -115.589 -4593.28 22.3133 -92.8298 22.3133 -4232.51 GPRESSURE: 1876 -4562.61 -113.196 -87.7991 -112.794 -4594.56 18.9172 -98.2351 18.8084 -4232.74 ENERGY: 1876 2554.0100 3611.6221 5584.0627 10.1922 -90024.3490 2008.6563 0.0000 0.0000 0.0000 -76255.8056 0.0000 -76255.8056 -76255.8056 0.0000 -4463.8515 -4463.3036 329585.6008 -4463.8515 -4463.3036 LINE MINIMIZER REDUCING GRADIENT FROM 9518.67 TO 9.51867 PRESSURE: 1877 -4567.09 -115.094 -87.4727 -115.094 -4591.87 20.9163 -87.4727 20.9163 -4219.73 GPRESSURE: 1877 -4567.17 -115.174 -83.5517 -115.405 -4595.66 18.0682 -91.9298 18.3197 -4223.61 ENERGY: 1877 2552.4878 3611.8477 5584.0043 10.1908 -90027.5920 2009.3987 0.0000 0.0000 0.0000 -76259.6628 0.0000 -76259.6628 -76259.6628 0.0000 -4459.5629 -4462.1439 329585.6008 -4459.5629 -4462.1439 PRESSURE: 1878 -4569.55 -114.618 -82.1425 -114.618 -4591.54 19.5947 -82.1425 19.5947 -4208.11 GPRESSURE: 1878 -4571.78 -117.19 -79.3252 -118.052 -4596.77 17.2801 -85.639 17.8888 -4214.6 ENERGY: 1878 2552.8929 3612.8223 5583.9750 10.2083 -90030.8546 2010.3256 0.0000 0.0000 0.0000 -76260.6305 0.0000 -76260.6305 -76260.6305 0.0000 -4456.4022 -4461.0510 329585.6008 -4456.4022 -4461.0510 PRESSURE: 1879 -4577.82 -113.699 -71.395 -113.699 -4594.27 17.0644 -71.395 17.0644 -4188.49 GPRESSURE: 1879 -4581.09 -121.284 -70.7515 -123.43 -4599.12 15.7727 -72.9181 17.1028 -4197.13 ENERGY: 1879 2559.4835 3617.0146 5584.0042 10.3000 -90037.4877 2012.7300 0.0000 0.0000 0.0000 -76253.9553 0.0000 -76253.9553 -76253.9553 0.0000 -4453.5250 -4459.1132 329585.6008 -4453.5250 -4459.1132 LINE MINIMIZER BRACKET: DX 0.000558788 0.00111758 DU -0.967758 6.6752 DUDX -4376.57 761.28 11029.3 PRESSURE: 1880 -4569.1 -114.719 -82.9381 -114.719 -4591.54 19.775 -82.9381 19.775 -4209.83 GPRESSURE: 1880 -4571.07 -116.909 -79.9522 -117.675 -4596.62 17.3805 -86.5832 17.9337 -4215.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 2552.7064 3612.6251 5583.9775 10.2044 -90030.3642 2010.1722 0.0000 0.0000 0.0000 -76260.6785 0.0000 -76260.6785 -76260.6785 0.0000 -4456.8224 -4461.2236 329585.6008 -4456.8224 -4461.2236 LINE MINIMIZER BRACKET: DX 0.000473476 8.5312e-05 DU -1.01579 0.0480339 DUDX -4376.57 -22.8657 761.28 PRESSURE: 1881 -4569.14 -114.708 -82.8559 -114.708 -4591.53 19.7589 -82.8559 19.7589 -4209.65 GPRESSURE: 1881 -4571.14 -116.937 -79.8868 -117.713 -4596.63 17.3728 -86.4865 17.9313 -4215.84 ENERGY: 1881 2552.7231 3612.6440 5583.9773 10.2048 -90030.4095 2010.1873 0.0000 0.0000 0.0000 -76260.6730 0.0000 -76260.6730 -76260.6730 0.0000 -4456.7748 -4461.2020 329585.6008 -4456.7748 -4461.2020 LINE MINIMIZER BRACKET: DX 0.000473476 8.5312e-06 DU -1.01579 0.00554704 DUDX -4376.57 -22.8657 55.5528 PRESSURE: 1882 -4569.11 -114.718 -82.9299 -114.718 -4591.54 19.7733 -82.9299 19.7733 -4209.81 GPRESSURE: 1882 -4571.07 -116.912 -79.9457 -117.679 -4596.62 17.3796 -86.5736 17.9333 -4215.97 ENERGY: 1882 2552.7081 3612.6270 5583.9775 10.2044 -90030.3690 2010.1737 0.0000 0.0000 0.0000 -76260.6783 0.0000 -76260.6783 -76260.6783 0.0000 -4456.8178 -4461.2216 329585.6008 -4456.8178 -4461.2216 LINE MINIMIZER BRACKET: DX 0.000473476 8.5312e-07 DU -1.01579 0.000287852 DUDX -4376.57 -22.8657 -15.0219 PRESSURE: 1883 -4569.1 -114.719 -82.9381 -114.719 -4591.54 19.775 -82.9381 19.775 -4209.83 GPRESSURE: 1883 -4571.07 -116.909 -79.9522 -117.675 -4596.62 17.3805 -86.5832 17.9337 -4215.98 ENERGY: 1883 2552.7064 3612.6251 5583.9775 10.2044 -90030.3642 2010.1722 0.0000 0.0000 0.0000 -76260.6785 0.0000 -76260.6785 -76260.6785 0.0000 -4456.8224 -4461.2236 329585.6008 -4456.8224 -4461.2236 LINE MINIMIZER REDUCING GRADIENT FROM 8485.81 TO 8.48581 PRESSURE: 1884 -4565.27 -114.466 -83.8343 -114.466 -4590.42 19.3562 -83.8343 19.3562 -4212.32 GPRESSURE: 1884 -4570.48 -117.359 -82.7635 -117.623 -4595.27 18.2187 -87.1001 20.0886 -4219.57 ENERGY: 1884 2550.9736 3611.3237 5583.9875 10.2230 -90031.6028 2010.9215 0.0000 0.0000 0.0000 -76264.1734 0.0000 -76264.1734 -76264.1734 0.0000 -4456.0022 -4461.7725 329585.6008 -4456.0022 -4461.7725 PRESSURE: 1885 -4562.53 -114.203 -84.7279 -114.203 -4590.47 18.8907 -84.7279 18.8907 -4215.93 GPRESSURE: 1885 -4570.06 -117.797 -85.5607 -117.555 -4594.17 19.0035 -87.5942 22.1898 -4223.4 ENERGY: 1885 2551.1338 3610.6963 5584.0259 10.2641 -90032.9634 2011.8263 0.0000 0.0000 0.0000 -76265.0172 0.0000 -76265.0172 -76265.0172 0.0000 -4456.3098 -4462.5410 329585.6008 -4456.3098 -4462.5410 PRESSURE: 1886 -4560.02 -113.702 -86.5689 -113.702 -4593.64 17.9873 -86.5689 17.9873 -4226.26 GPRESSURE: 1886 -4569.41 -118.691 -91.1561 -117.422 -4592.25 20.5682 -88.5982 26.4138 -4231.55 ENERGY: 1886 2557.1370 3611.4646 5584.1870 10.4132 -90035.7640 2014.1002 0.0000 0.0000 0.0000 -76258.4621 0.0000 -76258.4621 -76258.4621 0.0000 -4459.9726 -4464.4044 329585.6008 -4459.9726 -4464.4044 LINE MINIMIZER BRACKET: DX 0.00058353 0.00116706 DU -0.843781 6.55509 DUDX -3790.06 905.907 10303.1 PRESSURE: 1887 -4562.94 -114.249 -84.5489 -114.249 -4590.38 18.988 -84.5489 18.988 -4215.12 GPRESSURE: 1887 -4570.09 -117.709 -85.0161 -117.563 -4594.37 18.8601 -87.4929 21.7923 -4222.61 ENERGY: 1887 2550.9557 3610.7647 5584.0163 10.2544 -90032.6742 2011.6399 0.0000 0.0000 0.0000 -76265.0431 0.0000 -76265.0431 -76265.0431 0.0000 -4456.1421 -4462.3545 329585.6008 -4456.1421 -4462.3545 LINE MINIMIZER BRACKET: DX 0.000471148 0.000112382 DU -0.869662 0.0258809 DUDX -3790.06 1.48729 905.907 LINE MINIMIZER REDUCING GRADIENT FROM 7751.27 TO 7.75127 PRESSURE: 1888 -4568.92 -115.18 -84.6523 -115.18 -4594.14 19.6155 -84.6523 19.6155 -4222.06 GPRESSURE: 1888 -4574.5 -118.406 -87.6651 -118.014 -4594.41 18.8658 -88.1288 22.3056 -4225.81 ENERGY: 1888 2550.9434 3609.4332 5583.9589 10.2863 -90035.6010 2012.4302 0.0000 0.0000 0.0000 -76268.5491 0.0000 -76268.5491 -76268.5491 0.0000 -4461.7084 -4464.9069 329585.6008 -4461.7084 -4464.9069 PRESSURE: 1889 -4575.76 -116.085 -84.8287 -116.085 -4598.6 20.2534 -84.8287 20.2534 -4229.71 GPRESSURE: 1889 -4579 -119.074 -90.3568 -118.435 -4594.38 18.8919 -88.8175 22.8369 -4229 ENERGY: 1889 2552.2616 3608.6342 5583.9273 10.3476 -90038.4882 2013.3467 0.0000 0.0000 0.0000 -76269.9707 0.0000 -76269.9707 -76269.9707 0.0000 -4468.0260 -4467.4575 329585.6008 -4468.0260 -4467.4575 PRESSURE: 1890 -4592.12 -118.034 -85.314 -118.034 -4610.19 21.5743 -85.314 21.5743 -4247.3 GPRESSURE: 1890 -4588.38 -120.561 -95.7798 -119.428 -4594.68 19.0283 -90.2367 23.9815 -4235.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 2558.8937 3608.6333 5583.9408 10.5572 -90044.3883 2015.5583 0.0000 0.0000 0.0000 -76266.8050 0.0000 -76266.8050 -76266.8050 0.0000 -4483.2042 -4472.8417 329585.6008 -4483.2042 -4472.8417 LINE MINIMIZER BRACKET: DX 0.000578645 0.00115729 DU -1.42164 3.16578 DUDX -4265.67 -780.417 6193.06 PRESSURE: 1891 -4577.41 -116.297 -84.8979 -116.297 -4599.72 20.3765 -84.8979 20.3765 -4231.52 GPRESSURE: 1891 -4580.02 -119.234 -90.9784 -118.542 -4594.4 18.8807 -88.997 22.9368 -4229.72 ENERGY: 1891 2552.7347 3608.5290 5583.9237 10.3652 -90039.1423 2013.5673 0.0000 0.0000 0.0000 -76270.0223 0.0000 -76270.0223 -76270.0223 0.0000 -4469.5522 -4468.0446 329585.6008 -4469.5522 -4468.0446 LINE MINIMIZER BRACKET: DX 0.00012844 0.00102885 DU -0.051543 3.21732 DUDX -780.417 -6.7446 6193.06 LINE MINIMIZER REDUCING GRADIENT FROM 7670.46 TO 7.67046 PRESSURE: 1892 -4579.78 -118.144 -86.221 -118.144 -4605.63 19.3668 -86.221 19.3668 -4236.44 GPRESSURE: 1892 -4579.73 -120.823 -92.5403 -120.665 -4596.54 17.3236 -89.5335 21.1271 -4230.3 ENERGY: 1892 2553.2004 3607.5650 5583.8349 10.3363 -90042.5483 2014.3211 0.0000 0.0000 0.0000 -76273.2905 0.0000 -76273.2905 -76273.2905 0.0000 -4473.9484 -4468.8595 329585.6008 -4473.9484 -4468.8595 PRESSURE: 1893 -4583.03 -120.055 -87.5617 -120.055 -4612.22 18.4126 -87.5617 18.4126 -4242.04 GPRESSURE: 1893 -4579.6 -122.475 -94.0873 -122.858 -4598.69 15.8369 -90.06 19.3899 -4230.92 ENERGY: 1893 2555.0379 3607.0925 5583.7651 10.3209 -90045.9672 2015.1986 0.0000 0.0000 0.0000 -76274.5523 0.0000 -76274.5523 -76274.5523 0.0000 -4479.0969 -4469.7367 329585.6008 -4479.0969 -4469.7367 PRESSURE: 1894 -4592.2 -123.991 -90.4072 -123.991 -4627.61 16.4455 -90.4072 16.4455 -4255.49 GPRESSURE: 1894 -4579.83 -125.893 -97.244 -127.368 -4603.16 12.8364 -91.1726 15.8844 -4232.37 ENERGY: 1894 2562.8313 3607.6207 5583.6828 10.3302 -90052.9409 2017.3221 0.0000 0.0000 0.0000 -76271.1537 0.0000 -76271.1537 -76271.1537 0.0000 -4491.7673 -4471.7865 329585.6008 -4491.7673 -4471.7865 LINE MINIMIZER BRACKET: DX 0.000556337 0.00111267 DU -1.26175 3.3986 DUDX -4099.71 -529.591 6611.79 PRESSURE: 1895 -4583.78 -120.441 -87.8409 -120.441 -4613.61 18.1952 -87.8409 18.1952 -4243.26 GPRESSURE: 1895 -4579.59 -122.808 -94.402 -123.301 -4599.11 15.5141 -90.1713 19.0152 -4231.06 ENERGY: 1895 2555.5700 3607.0570 5583.7534 10.3194 -90046.6536 2015.3889 0.0000 0.0000 0.0000 -76274.5649 0.0000 -76274.5649 -76274.5649 0.0000 -4480.2182 -4469.9186 329585.6008 -4480.2182 -4469.9186 LINE MINIMIZER BRACKET: DX 0.000111267 0.00100141 DU -0.0126385 3.41124 DUDX -529.591 184.507 6611.79 PRESSURE: 1896 -4583.55 -120.33 -87.7529 -120.33 -4613.17 18.257 -87.7529 18.257 -4242.89 GPRESSURE: 1896 -4579.59 -122.715 -94.3027 -123.173 -4598.97 15.6088 -90.1346 19.1261 -4231.02 ENERGY: 1896 2555.3995 3607.0659 5583.7570 10.3198 -90046.4418 2015.3295 0.0000 0.0000 0.0000 -76274.5703 0.0000 -76274.5703 -76274.5703 0.0000 -4479.8687 -4469.8625 329585.6008 -4479.8687 -4469.8625 LINE MINIMIZER BRACKET: DX 7.68325e-05 3.44349e-05 DU -0.0179841 0.0053456 DUDX -529.591 -36.5176 184.507 PRESSURE: 1897 -4583.58 -120.342 -87.7626 -120.342 -4613.21 18.2457 -87.7626 18.2457 -4242.92 GPRESSURE: 1897 -4579.6 -122.725 -94.3138 -123.186 -4598.99 15.594 -90.1391 19.1099 -4231.02 ENERGY: 1897 2555.4163 3607.0649 5583.7566 10.3198 -90046.4631 2015.3354 0.0000 0.0000 0.0000 -76274.5702 0.0000 -76274.5702 -76274.5702 0.0000 -4479.9037 -4469.8680 329585.6008 -4479.9037 -4469.8680 LINE MINIMIZER BRACKET: DX 7.68325e-05 3.44349e-06 DU -0.0179841 8.44034e-05 DUDX -529.591 -36.5176 -14.4003 PRESSURE: 1898 -4583.55 -120.33 -87.7528 -120.33 -4613.17 18.257 -87.7528 18.257 -4242.89 GPRESSURE: 1898 -4579.59 -122.715 -94.3027 -123.173 -4598.97 15.6088 -90.1346 19.126 -4231.02 ENERGY: 1898 2555.3995 3607.0659 5583.7570 10.3198 -90046.4418 2015.3295 0.0000 0.0000 0.0000 -76274.5703 0.0000 -76274.5703 -76274.5703 0.0000 -4479.8687 -4469.8625 329585.6008 -4479.8687 -4469.8625 LINE MINIMIZER REDUCING GRADIENT FROM 8201.47 TO 8.20147 PRESSURE: 1899 -4582.14 -118.44 -89.2847 -118.44 -4618.26 18.6368 -89.2847 18.6368 -4243.54 GPRESSURE: 1899 -4578.6 -120.582 -94.0178 -120.637 -4604.16 17.5421 -89.655 20.532 -4231.78 ENERGY: 1899 2554.4071 3606.3617 5583.6324 10.2247 -90048.7822 2016.3656 0.0000 0.0000 0.0000 -76277.7907 0.0000 -76277.7907 -76277.7907 0.0000 -4481.3108 -4471.5162 329585.6008 -4481.3108 -4471.5162 PRESSURE: 1900 -4581.52 -116.633 -90.8339 -116.633 -4624.1 19.0683 -90.8339 19.0683 -4244.92 GPRESSURE: 1900 -4577.66 -118.539 -93.7208 -118.196 -4609.4 19.5213 -89.1693 21.9943 -4232.6 TIMING: 1900 CPU: 19.1333, 0.00950198/step Wall: 19.1333, 0.00950198/step, 0.00554282 hours remaining, 3628.347656 MB of memory 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 2554.8964 3606.1734 5583.5310 10.1528 -90051.1020 2017.5212 0.0000 0.0000 0.0000 -76278.8271 0.0000 -76278.8271 -76278.8271 0.0000 -4483.5116 -4473.2225 329585.6008 -4483.5116 -4473.2225 PRESSURE: 1901 -4583.15 -113.101 -93.9902 -113.101 -4638.21 20.0273 -93.9902 20.0273 -4249.99 GPRESSURE: 1901 -4576.41 -114.562 -93.0954 -113.435 -4620.22 23.5669 -88.1602 25.0221 -4234.55 ENERGY: 1901 2560.3229 3607.3456 5583.3977 10.0789 -90055.9006 2020.1899 0.0000 0.0000 0.0000 -76274.5656 0.0000 -76274.5656 -76274.5656 0.0000 -4490.4496 -4477.0601 329585.6008 -4490.4496 -4477.0601 LINE MINIMIZER BRACKET: DX 0.000520731 0.00104146 DU -1.03647 4.26154 DUDX -4097.63 6.99252 8223.53 PRESSURE: 1902 -4581.54 -116.807 -90.674 -116.807 -4623.49 19.0208 -90.674 19.0208 -4244.76 GPRESSURE: 1902 -4577.75 -118.737 -93.747 -118.434 -4608.88 19.3196 -89.2145 21.8424 -4232.53 ENERGY: 1902 2554.7808 3606.1690 5583.5401 10.1589 -90050.8755 2017.4003 0.0000 0.0000 0.0000 -76278.8263 0.0000 -76278.8263 -76278.8263 0.0000 -4483.2629 -4473.0546 329585.6008 -4483.2629 -4473.0546 LINE MINIMIZER BRACKET: DX 5.20731e-05 0.00104146 DU -0.000781445 4.26154 DUDX -403.538 6.99252 8223.53 PRESSURE: 1903 -4581.52 -116.666 -90.8094 -116.666 -4624.01 19.0574 -90.8094 19.0574 -4244.89 GPRESSURE: 1903 -4577.67 -118.575 -93.7258 -118.239 -4609.33 19.4858 -89.1773 21.9668 -4232.59 ENERGY: 1903 2554.8771 3606.1724 5583.5325 10.1537 -90051.0692 2017.5019 0.0000 0.0000 0.0000 -76278.8317 0.0000 -76278.8317 -76278.8317 0.0000 -4483.4753 -4473.1995 329585.6008 -4483.4753 -4473.1995 LINE MINIMIZER BRACKET: DX 4.37973e-05 8.2758e-06 DU -0.00531567 0.00453423 DUDX -403.538 -58.2561 6.99252 PRESSURE: 1904 -4581.52 -116.663 -90.8114 -116.663 -4624.02 19.0579 -90.8114 19.0579 -4244.89 GPRESSURE: 1904 -4577.68 -118.572 -93.725 -118.235 -4609.34 19.4889 -89.176 21.969 -4232.59 ENERGY: 1904 2554.8790 3606.1725 5583.5323 10.1537 -90051.0735 2017.5039 0.0000 0.0000 0.0000 -76278.8322 0.0000 -76278.8322 -76278.8322 0.0000 -4483.4801 -4473.2029 329585.6008 -4483.4801 -4473.2029 LINE MINIMIZER BRACKET: DX 8.2758e-07 7.44822e-06 DU -0.000516301 0.00505053 DUDX -58.2561 -51.7303 6.99252 PRESSURE: 1905 -4581.52 -116.66 -90.8136 -116.66 -4624.03 19.0585 -90.8136 19.0585 -4244.9 GPRESSURE: 1905 -4577.67 -118.569 -93.7247 -118.232 -4609.35 19.4917 -89.1753 21.9711 -4232.6 ENERGY: 1905 2554.8807 3606.1725 5583.5322 10.1536 -90051.0769 2017.5056 0.0000 0.0000 0.0000 -76278.8322 0.0000 -76278.8322 -76278.8322 0.0000 -4483.4839 -4473.2055 329585.6008 -4483.4839 -4473.2055 LINE MINIMIZER BRACKET: DX 7.44822e-07 6.7034e-06 DU -4.8886e-05 0.00509941 DUDX -51.7303 -45.8581 6.99252 PRESSURE: 1906 -4581.53 -116.658 -90.8156 -116.658 -4624.04 19.0591 -90.8156 19.0591 -4244.9 GPRESSURE: 1906 -4577.67 -118.566 -93.7243 -118.229 -4609.35 19.4942 -89.1747 21.9729 -4232.6 ENERGY: 1906 2554.8823 3606.1726 5583.5321 10.1535 -90051.0801 2017.5072 0.0000 0.0000 0.0000 -76278.8324 0.0000 -76278.8324 -76278.8324 0.0000 -4483.4875 -4473.2081 329585.6008 -4483.4875 -4473.2081 LINE MINIMIZER BRACKET: DX 6.7034e-07 6.03306e-06 DU -0.000207884 0.0053073 DUDX -45.8581 -40.5736 6.99252 PRESSURE: 1907 -4581.53 -116.656 -90.8173 -116.656 -4624.05 19.0596 -90.8173 19.0596 -4244.9 GPRESSURE: 1907 -4577.67 -118.564 -93.7238 -118.226 -4609.36 19.4965 -89.174 21.9746 -4232.6 ENERGY: 1907 2554.8837 3606.1727 5583.5320 10.1534 -90051.0832 2017.5086 0.0000 0.0000 0.0000 -76278.8329 0.0000 -76278.8329 -76278.8329 0.0000 -4483.4910 -4473.2106 329585.6008 -4483.4910 -4473.2106 LINE MINIMIZER BRACKET: DX 6.03306e-07 5.42975e-06 DU -0.000452463 0.00575976 DUDX -40.5736 -35.816 6.99252 PRESSURE: 1908 -4581.53 -116.654 -90.8195 -116.654 -4624.05 19.0598 -90.8195 19.0598 -4244.9 GPRESSURE: 1908 -4577.67 -118.562 -93.724 -118.223 -4609.37 19.4984 -89.174 21.9759 -4232.6 ENERGY: 1908 2554.8849 3606.1728 5583.5319 10.1534 -90051.0860 2017.5098 0.0000 0.0000 0.0000 -76278.8332 0.0000 -76278.8332 -76278.8332 0.0000 -4483.4941 -4473.2129 329585.6008 -4483.4941 -4473.2129 LINE MINIMIZER BRACKET: DX 5.42975e-07 4.88678e-06 DU -0.000300698 0.00606046 DUDX -35.816 -31.5353 6.99252 PRESSURE: 1909 -4581.53 -116.65 -90.821 -116.65 -4624.05 19.0608 -90.821 19.0608 -4244.91 GPRESSURE: 1909 -4577.67 -118.557 -93.7237 -118.218 -4609.37 19.5009 -89.1738 21.9779 -4232.6 ENERGY: 1909 2554.8861 3606.1728 5583.5318 10.1533 -90051.0871 2017.5110 0.0000 0.0000 0.0000 -76278.8321 0.0000 -76278.8321 -76278.8321 0.0000 -4483.4953 -4473.2132 329585.6008 -4483.4953 -4473.2132 LINE MINIMIZER BRACKET: DX 5.42975e-07 4.88678e-07 DU -0.000300698 0.00111969 DUDX -35.816 -31.5353 -27.6838 PRESSURE: 1910 -4581.53 -116.654 -90.8195 -116.654 -4624.05 19.0598 -90.8195 19.0598 -4244.9 GPRESSURE: 1910 -4577.67 -118.562 -93.724 -118.223 -4609.37 19.4984 -89.174 21.9759 -4232.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 2554.8849 3606.1728 5583.5319 10.1534 -90051.0860 2017.5098 0.0000 0.0000 0.0000 -76278.8332 0.0000 -76278.8332 -76278.8332 0.0000 -4483.4941 -4473.2129 329585.6008 -4483.4941 -4473.2129 LINE MINIMIZER REDUCING GRADIENT FROM 7802.65 TO 7.80265 PRESSURE: 1911 -4574.75 -114.756 -92.51 -114.756 -4612.93 17.3554 -92.51 17.3554 -4233.87 GPRESSURE: 1911 -4572.89 -116.022 -93.558 -115.676 -4602.42 19.2431 -88.9861 21.5599 -4225.67 ENERGY: 1911 2553.5146 3605.3434 5583.4201 10.0726 -90052.3712 2018.0709 0.0000 0.0000 0.0000 -76281.9496 0.0000 -76281.9496 -76281.9496 0.0000 -4473.8475 -4466.9934 329585.6008 -4473.8475 -4466.9934 PRESSURE: 1912 -4568.78 -112.96 -94.1757 -112.96 -4602.53 15.6811 -94.1757 15.6811 -4223.53 GPRESSURE: 1912 -4568.22 -113.582 -93.3391 -113.23 -4595.57 19.0051 -88.755 21.1637 -4218.84 ENERGY: 1912 2553.4169 3604.9587 5583.3364 10.0218 -90053.6843 2018.7429 0.0000 0.0000 0.0000 -76283.2077 0.0000 -76283.2077 -76283.2077 0.0000 -4464.9461 -4460.8746 329585.6008 -4464.9461 -4460.8746 PRESSURE: 1913 -4559.15 -109.477 -97.6002 -109.477 -4583.97 12.4922 -97.6002 12.4922 -4204.96 GPRESSURE: 1913 -4559.13 -108.82 -92.9131 -108.462 -4582.17 18.6699 -88.2962 20.5116 -4205.43 ENERGY: 1913 2557.0434 3605.5226 5583.2538 10.0108 -90056.3744 2020.4184 0.0000 0.0000 0.0000 -76280.1254 0.0000 -76280.1254 -76280.1254 0.0000 -4449.3576 -4448.9129 329585.6008 -4449.3576 -4448.9129 LINE MINIMIZER BRACKET: DX 0.000518326 0.00103665 DU -1.25805 3.08225 DUDX -4208.87 -613.109 6586.4 PRESSURE: 1914 -4567.67 -112.616 -94.5105 -112.616 -4600.56 15.3705 -94.5105 15.3705 -4221.52 GPRESSURE: 1914 -4567.29 -113.111 -93.2948 -112.754 -4594.23 18.9827 -88.7065 21.1087 -4217.46 ENERGY: 1914 2553.5501 3604.9350 5583.3230 10.0153 -90053.9463 2018.8905 0.0000 0.0000 0.0000 -76283.2323 0.0000 -76283.2323 -76283.2323 0.0000 -4463.2507 -4459.6575 329585.6008 -4463.2507 -4459.6575 LINE MINIMIZER BRACKET: DX 0.000103665 0.000932988 DU -0.0246495 3.1069 DUDX -613.109 106.3 6586.4 PRESSURE: 1915 -4567.83 -112.676 -94.4566 -112.676 -4600.86 15.4219 -94.4566 15.4219 -4221.81 GPRESSURE: 1915 -4567.43 -113.191 -93.3001 -112.834 -4594.42 18.9895 -88.7125 21.12 -4217.65 ENERGY: 1915 2553.5262 3604.9375 5583.3250 10.0162 -90053.8951 2018.8674 0.0000 0.0000 0.0000 -76283.2227 0.0000 -76283.2227 -76283.2227 0.0000 -4463.4982 -4459.8327 329585.6008 -4463.4982 -4459.8327 LINE MINIMIZER BRACKET: DX 1.60132e-05 0.000932988 DU -0.00963847 3.1069 DUDX -4.85631 106.3 6586.4 LINE MINIMIZER REDUCING GRADIENT FROM 8619.81 TO 8.61981 PRESSURE: 1916 -4561.27 -118.095 -95.0506 -118.095 -4596.85 19.0445 -95.0506 19.0445 -4220.37 GPRESSURE: 1916 -4561.42 -118.055 -93.2129 -118.852 -4594.13 22.2276 -87.8742 23.9141 -4216.87 ENERGY: 1916 2553.1422 3604.6063 5583.2188 10.0216 -90056.8413 2019.4273 0.0000 0.0000 0.0000 -76286.4252 0.0000 -76286.4252 -76286.4252 0.0000 -4459.4974 -4457.4730 329585.6008 -4459.4974 -4457.4730 PRESSURE: 1917 -4555.59 -123.554 -95.7134 -123.554 -4593.61 22.7134 -95.7134 22.7134 -4219.61 GPRESSURE: 1917 -4555.6 -122.967 -93.1519 -124.926 -4593.9 25.4988 -87.0666 26.7484 -4216.11 ENERGY: 1917 2554.0844 3604.6760 5583.1316 10.0436 -90059.8066 2020.0996 0.0000 0.0000 0.0000 -76287.7714 0.0000 -76287.7714 -76287.7714 0.0000 -4456.2696 -4455.2008 329585.6008 -4456.2696 -4455.2008 PRESSURE: 1918 -4546.71 -134.673 -97.129 -134.673 -4589.22 30.0984 -97.129 30.0984 -4220.26 GPRESSURE: 1918 -4544.29 -133.028 -92.9888 -137.324 -4593.5 32.0325 -85.4139 32.4136 -4214.75 ENERGY: 1918 2559.9516 3606.0190 5583.0147 10.1386 -90065.7349 2021.7812 0.0000 0.0000 0.0000 -76284.8298 0.0000 -76284.8298 -76284.8298 0.0000 -4452.0650 -4450.8478 329585.6008 -4452.0650 -4450.8478 LINE MINIMIZER BRACKET: DX 0.000477309 0.000954617 DU -1.34613 2.94152 DUDX -4742.75 -863.982 6905.28 PRESSURE: 1919 -4554.43 -124.782 -95.8553 -124.782 -4592.91 23.5211 -95.8553 23.5211 -4219.51 GPRESSURE: 1919 -4554.31 -124.076 -93.1299 -126.292 -4593.78 26.2169 -86.8829 27.3734 -4215.92 ENERGY: 1919 2554.4679 3604.7448 5583.1150 10.0507 -90060.4186 2020.2619 0.0000 0.0000 0.0000 -76287.7784 0.0000 -76287.7784 -76287.7784 0.0000 -4455.6192 -4454.6678 329585.6008 -4455.6192 -4454.6678 LINE MINIMIZER BRACKET: DX 0.000104525 0.000850092 DU -0.00701052 2.94853 DUDX -863.982 -14.2137 6905.28 PRESSURE: 1920 -4553.56 -125.749 -95.9551 -125.749 -4592.46 24.1747 -95.9551 24.1747 -4219.49 GPRESSURE: 1920 -4553.31 -124.948 -93.0956 -127.373 -4593.77 26.7964 -86.7143 27.8755 -4215.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 2554.8267 3604.8149 5583.1022 10.0570 -90060.9638 2020.3978 0.0000 0.0000 0.0000 -76287.7652 0.0000 -76287.7652 -76287.7652 0.0000 -4455.1724 -4454.2918 329585.6008 -4455.1724 -4454.2918 LINE MINIMIZER BRACKET: DX 0.000104525 8.50092e-05 DU -0.00701052 0.0132153 DUDX -863.982 -14.2137 677.093 PRESSURE: 1921 -4554.34 -124.87 -95.867 -124.87 -4592.84 23.5904 -95.867 23.5904 -4219.51 GPRESSURE: 1921 -4554.2 -124.155 -93.1282 -126.39 -4593.75 26.2791 -86.8678 27.4279 -4215.91 ENERGY: 1921 2554.5019 3604.7512 5583.1137 10.0513 -90060.4670 2020.2753 0.0000 0.0000 0.0000 -76287.7736 0.0000 -76287.7736 -76287.7736 0.0000 -4455.5662 -4454.6227 329585.6008 -4455.5662 -4454.6227 LINE MINIMIZER BRACKET: DX 0.000104525 8.50092e-06 DU -0.00701052 0.0047466 DUDX -863.982 -14.2137 54.9105 PRESSURE: 1922 -4554.42 -124.787 -95.8594 -124.787 -4592.9 23.5258 -95.8594 23.5258 -4219.51 GPRESSURE: 1922 -4554.29 -124.081 -93.1326 -126.298 -4593.76 26.2207 -86.8842 27.3764 -4215.91 ENERGY: 1922 2554.4713 3604.7454 5583.1149 10.0507 -90060.4188 2020.2632 0.0000 0.0000 0.0000 -76287.7733 0.0000 -76287.7733 -76287.7733 0.0000 -4455.6083 -4454.6578 329585.6008 -4455.6083 -4454.6578 LINE MINIMIZER BRACKET: DX 0.000104525 8.50092e-07 DU -0.00701052 0.00512168 DUDX -863.982 -14.2137 -7.2894 PRESSURE: 1923 -4554.43 -124.782 -95.8553 -124.782 -4592.91 23.5211 -95.8553 23.5211 -4219.51 GPRESSURE: 1923 -4554.31 -124.076 -93.1299 -126.292 -4593.78 26.2169 -86.8829 27.3734 -4215.92 ENERGY: 1923 2554.4679 3604.7448 5583.1150 10.0507 -90060.4186 2020.2619 0.0000 0.0000 0.0000 -76287.7784 0.0000 -76287.7784 -76287.7784 0.0000 -4455.6192 -4454.6678 329585.6008 -4455.6192 -4454.6678 LINE MINIMIZER REDUCING GRADIENT FROM 8328.9 TO 8.3289 PRESSURE: 1924 -4555.21 -121.608 -95.0645 -121.608 -4589.1 23.7426 -95.0645 23.7426 -4216.69 GPRESSURE: 1924 -4554.91 -120.99 -93.4898 -124.03 -4591.21 25.1722 -86.0631 25.8392 -4213.34 ENERGY: 1924 2554.9412 3604.8124 5582.9598 10.0837 -90064.7225 2020.9433 0.0000 0.0000 0.0000 -76290.9822 0.0000 -76290.9822 -76290.9822 0.0000 -4453.6639 -4453.1546 329585.6008 -4453.6639 -4453.1546 PRESSURE: 1925 -4556.77 -118.438 -94.3398 -118.438 -4585.91 23.9624 -94.3398 23.9624 -4214.58 GPRESSURE: 1925 -4555.6 -117.923 -93.8746 -121.779 -4588.63 24.1159 -85.2722 24.2999 -4210.86 ENERGY: 1925 2556.4254 3605.2354 5582.8216 10.1370 -90069.0448 2021.7221 0.0000 0.0000 0.0000 -76292.7032 0.0000 -76292.7032 -76292.7032 0.0000 -4452.4192 -4451.6945 329585.6008 -4452.4192 -4451.6945 PRESSURE: 1926 -4562.37 -112.169 -93.0097 -112.169 -4581.67 24.4636 -93.0097 24.4636 -4212.45 GPRESSURE: 1926 -4557.31 -111.877 -94.6522 -117.385 -4583.7 22.0406 -83.7027 21.2587 -4206.07 ENERGY: 1926 2562.4273 3607.1491 5582.5973 10.3055 -90077.8328 2023.5716 0.0000 0.0000 0.0000 -76291.7820 0.0000 -76291.7820 -76291.7820 0.0000 -4452.1652 -4449.0255 329585.6008 -4452.1652 -4449.0255 LINE MINIMIZER BRACKET: DX 0.000475319 0.000950638 DU -1.72101 0.921164 DUDX -5216.05 -2102.26 4135.6 PRESSURE: 1927 -4558.37 -116.248 -93.8702 -116.248 -4584.19 24.1379 -93.8702 24.1379 -4213.56 GPRESSURE: 1927 -4556.19 -115.806 -94.1456 -120.226 -4586.96 23.418 -84.736 23.2674 -4209.22 ENERGY: 1927 2558.0241 3605.7300 5582.7370 10.1854 -90072.0695 2022.3113 0.0000 0.0000 0.0000 -76293.0817 0.0000 -76293.0817 -76293.0817 0.0000 -4452.0420 -4450.7888 329585.6008 -4452.0420 -4450.7888 LINE MINIMIZER BRACKET: DX 0.000325354 0.000625285 DU -0.378501 1.29967 DUDX -2102.26 30.7866 4135.6 PRESSURE: 1928 -4558.19 -116.464 -93.9049 -116.464 -4584.35 24.1243 -93.9049 24.1243 -4213.66 GPRESSURE: 1928 -4556.12 -116.014 -94.1077 -120.378 -4587.13 23.4917 -84.7774 23.3762 -4209.39 ENERGY: 1928 2557.8429 3605.6731 5582.7451 10.1801 -90071.7693 2022.2503 0.0000 0.0000 0.0000 -76293.0778 0.0000 -76293.0778 -76293.0778 0.0000 -4452.0679 -4450.8815 329585.6008 -4452.0679 -4450.8815 LINE MINIMIZER BRACKET: DX 3.25354e-05 0.000625285 DU -0.00391008 1.29967 DUDX -182.679 30.7866 4135.6 PRESSURE: 1929 -4558.36 -116.268 -93.8748 -116.268 -4584.2 24.1365 -93.8748 24.1365 -4213.57 GPRESSURE: 1929 -4556.18 -115.824 -94.1426 -120.239 -4586.97 23.4255 -84.7414 23.2783 -4209.23 ENERGY: 1929 2558.0054 3605.7242 5582.7379 10.1848 -90072.0374 2022.3051 0.0000 0.0000 0.0000 -76293.0801 0.0000 -76293.0801 -76293.0801 0.0000 -4452.0427 -4450.7965 329585.6008 -4452.0427 -4450.7965 LINE MINIMIZER BRACKET: DX 3.31748e-06 0.000625285 DU -0.00156075 1.29967 DUDX 9.02317 30.7866 4135.6 PRESSURE: 1930 -4558.37 -116.248 -93.8702 -116.248 -4584.19 24.1379 -93.8702 24.1379 -4213.56 GPRESSURE: 1930 -4556.19 -115.806 -94.1456 -120.226 -4586.96 23.418 -84.736 23.2674 -4209.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 2558.0241 3605.7300 5582.7370 10.1854 -90072.0695 2022.3113 0.0000 0.0000 0.0000 -76293.0817 0.0000 -76293.0817 -76293.0817 0.0000 -4452.0420 -4450.7888 329585.6008 -4452.0420 -4450.7888 LINE MINIMIZER REDUCING GRADIENT FROM 8071.3 TO 8.0713 PRESSURE: 1931 -4557.76 -116.671 -94.6282 -116.671 -4585.11 23.9943 -94.6282 23.9943 -4207.1 GPRESSURE: 1931 -4556.43 -115.627 -95.5763 -120.474 -4588.82 22.7343 -87.0466 22.7101 -4205.62 ENERGY: 1931 2557.0468 3605.6320 5582.6964 10.1819 -90074.7567 2023.0624 0.0000 0.0000 0.0000 -76296.1371 0.0000 -76296.1371 -76296.1371 0.0000 -4449.9873 -4450.2913 329585.6008 -4449.9873 -4450.2913 PRESSURE: 1932 -4557.89 -117.087 -95.3969 -117.087 -4586.63 23.8404 -95.3969 23.8404 -4201.33 GPRESSURE: 1932 -4556.75 -115.445 -96.9883 -120.729 -4590.66 22.0221 -89.3384 22.1176 -4202.12 ENERGY: 1932 2557.0498 3605.9173 5582.6717 10.1980 -90077.4548 2023.8991 0.0000 0.0000 0.0000 -76297.7188 0.0000 -76297.7188 -76297.7188 0.0000 -4448.6180 -4449.8432 329585.6008 -4448.6180 -4449.8432 PRESSURE: 1933 -4560.29 -117.893 -96.9938 -117.893 -4591.71 23.6151 -96.9938 23.6151 -4191.87 GPRESSURE: 1933 -4557.48 -115.082 -99.7733 -121.228 -4594.5 20.5865 -93.8849 20.9475 -4195.37 ENERGY: 1933 2560.0005 3607.6385 5582.6698 10.2884 -90082.9045 2025.8303 0.0000 0.0000 0.0000 -76296.4772 0.0000 -76296.4772 -76296.4772 0.0000 -4447.9591 -4449.1157 329585.6008 -4447.9591 -4449.1157 LINE MINIMIZER BRACKET: DX 0.000468026 0.000936053 DU -1.58169 1.24166 DUDX -4949.89 -1826.97 4430.38 PRESSURE: 1934 -4558.28 -117.311 -95.8511 -117.311 -4587.79 23.7632 -95.8511 23.7632 -4198.26 GPRESSURE: 1934 -4556.93 -115.326 -97.7994 -120.86 -4591.71 21.608 -90.658 21.7779 -4200.09 ENERGY: 1934 2557.5004 3606.2580 5582.6647 10.2162 -90079.0001 2024.4231 0.0000 0.0000 0.0000 -76297.9378 0.0000 -76297.9378 -76297.9378 0.0000 -4448.1114 -4449.5780 329585.6008 -4448.1114 -4449.5780 LINE MINIMIZER BRACKET: DX 0.000271153 0.000664899 DU -0.218925 1.46059 DUDX -1826.97 -16.5935 4430.38 PRESSURE: 1935 -4558.43 -117.364 -95.9561 -117.364 -4588.14 23.7537 -95.9561 23.7537 -4197.56 GPRESSURE: 1935 -4557 -115.296 -97.9901 -120.891 -4592.01 21.5138 -90.9737 21.7009 -4199.6 ENERGY: 1935 2557.6612 3606.3612 5582.6637 10.2216 -90079.3966 2024.5560 0.0000 0.0000 0.0000 -76297.9329 0.0000 -76297.9329 -76297.9329 0.0000 -4448.0423 -4449.5357 329585.6008 -4448.0423 -4449.5357 LINE MINIMIZER BRACKET: DX 0.000271153 6.64899e-05 DU -0.218925 0.00486888 DUDX -1826.97 -16.5935 427.542 PRESSURE: 1936 -4558.3 -117.317 -95.8598 -117.317 -4587.82 23.7641 -95.8598 23.7641 -4198.19 GPRESSURE: 1936 -4556.94 -115.324 -97.8164 -120.864 -4591.74 21.6004 -90.6881 21.7719 -4200.03 ENERGY: 1936 2557.5156 3606.2680 5582.6645 10.2167 -90079.0375 2024.4363 0.0000 0.0000 0.0000 -76297.9364 0.0000 -76297.9364 -76297.9364 0.0000 -4448.1013 -4449.5712 329585.6008 -4448.1013 -4449.5712 LINE MINIMIZER BRACKET: DX 0.000271153 6.64899e-06 DU -0.218925 0.00139297 DUDX -1826.97 -16.5935 27.8192 PRESSURE: 1937 -4558.29 -117.316 -95.8522 -117.316 -4587.79 23.7602 -95.8522 23.7602 -4198.26 GPRESSURE: 1937 -4556.93 -115.331 -97.8011 -120.865 -4591.72 21.6041 -90.6612 21.7739 -4200.09 ENERGY: 1937 2557.5019 3606.2590 5582.6646 10.2162 -90079.0058 2024.4244 0.0000 0.0000 0.0000 -76297.9396 0.0000 -76297.9396 -76297.9396 0.0000 -4448.1126 -4449.5793 329585.6008 -4448.1126 -4449.5793 LINE MINIMIZER BRACKET: DX 6.64899e-07 5.98409e-06 DU -0.00180356 0.00319654 DUDX -16.5935 -12.1429 27.8192 PRESSURE: 1938 -4558.29 -117.317 -95.8532 -117.317 -4587.79 23.76 -95.8532 23.76 -4198.25 GPRESSURE: 1938 -4556.93 -115.331 -97.8029 -120.866 -4591.72 21.6032 -90.6641 21.7731 -4200.08 ENERGY: 1938 2557.5033 3606.2599 5582.6646 10.2163 -90079.0092 2024.4256 0.0000 0.0000 0.0000 -76297.9395 0.0000 -76297.9395 -76297.9395 0.0000 -4448.1118 -4449.5788 329585.6008 -4448.1118 -4449.5788 LINE MINIMIZER BRACKET: DX 6.64899e-07 5.98409e-07 DU -0.00180356 7.42225e-05 DUDX -16.5935 -12.1429 -8.1455 PRESSURE: 1939 -4558.29 -117.316 -95.8522 -117.316 -4587.79 23.7602 -95.8522 23.7602 -4198.26 GPRESSURE: 1939 -4556.93 -115.331 -97.8011 -120.865 -4591.72 21.6041 -90.6612 21.7739 -4200.09 ENERGY: 1939 2557.5019 3606.2590 5582.6646 10.2162 -90079.0058 2024.4244 0.0000 0.0000 0.0000 -76297.9396 0.0000 -76297.9396 -76297.9396 0.0000 -4448.1126 -4449.5793 329585.6008 -4448.1126 -4449.5793 LINE MINIMIZER REDUCING GRADIENT FROM 7601.8 TO 7.6018 PRESSURE: 1940 -4557.72 -118.076 -93.541 -118.076 -4588.36 24.736 -93.541 24.736 -4207.85 GPRESSURE: 1940 -4557.61 -115.55 -94.925 -121.474 -4591.62 23.0302 -89.7612 23.3511 -4207.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 2555.1994 3606.6377 5582.6437 10.2130 -90081.0780 2025.6303 0.0000 0.0000 0.0000 -76300.7540 0.0000 -76300.7540 -76300.7540 0.0000 -4451.3090 -4452.3920 329585.6008 -4451.3090 -4452.3920 PRESSURE: 1941 -4557.81 -118.874 -91.2849 -118.874 -4589.57 25.7288 -91.2849 25.7288 -4218.13 GPRESSURE: 1941 -4558.34 -115.828 -92.0533 -122.151 -4591.59 24.4485 -88.8664 24.9238 -4215.95 ENERGY: 1941 2553.9249 3607.4025 5582.6411 10.2310 -90083.1696 2026.9086 0.0000 0.0000 0.0000 -76302.0616 0.0000 -76302.0616 -76302.0616 0.0000 -4455.1704 -4455.2910 329585.6008 -4455.1704 -4455.2910 PRESSURE: 1942 -4560.07 -120.295 -86.9502 -120.295 -4594.01 27.8198 -86.9502 27.8198 -4240.82 GPRESSURE: 1942 -4560.03 -116.294 -86.3603 -123.401 -4591.87 27.3092 -87.1163 28.0936 -4232.39 ENERGY: 1942 2554.4634 3610.0928 5582.6906 10.3301 -90087.4813 2029.6848 0.0000 0.0000 0.0000 -76300.2196 0.0000 -76300.2196 -76300.2196 0.0000 -4464.9704 -4461.4291 329585.6008 -4464.9704 -4461.4291 LINE MINIMIZER BRACKET: DX 0.000469953 0.000939905 DU -1.30757 1.84193 DUDX -4401.5 -1198.2 5222.9 PRESSURE: 1943 -4557.99 -119.141 -90.434 -119.141 -4590.2 26.1146 -90.434 26.1146 -4222.19 GPRESSURE: 1943 -4558.59 -115.907 -90.9595 -122.377 -4591.6 24.9844 -88.5195 25.5219 -4218.99 ENERGY: 1943 2553.7104 3607.7939 5582.6449 10.2434 -90083.9539 2027.4127 0.0000 0.0000 0.0000 -76302.1487 0.0000 -76302.1487 -76302.1487 0.0000 -4456.7927 -4456.3960 329585.6008 -4456.7927 -4456.3960 LINE MINIMIZER BRACKET: DX 0.000178314 0.000761591 DU -0.0871078 1.92904 DUDX -1198.2 18.2015 5222.9 PRESSURE: 1944 -4557.99 -119.126 -90.5087 -119.126 -4590.14 26.0666 -90.5087 26.0666 -4221.79 GPRESSURE: 1944 -4558.59 -115.91 -91.0587 -122.366 -4591.61 24.9222 -88.5439 25.4525 -4218.69 ENERGY: 1944 2553.7252 3607.7522 5582.6444 10.2420 -90083.8844 2027.3618 0.0000 0.0000 0.0000 -76302.1588 0.0000 -76302.1588 -76302.1588 0.0000 -4456.6368 -4456.2960 329585.6008 -4456.6368 -4456.2960 LINE MINIMIZER BRACKET: DX 0.000160483 1.78314e-05 DU -0.0972203 0.0101125 DUDX -1198.2 -103.429 18.2015 PRESSURE: 1945 -4557.99 -119.127 -90.4998 -119.127 -4590.14 26.0707 -90.4998 26.0707 -4221.83 GPRESSURE: 1945 -4558.59 -115.909 -91.0473 -122.366 -4591.6 24.9278 -88.54 25.4587 -4218.72 ENERGY: 1945 2553.7237 3607.7564 5582.6444 10.2421 -90083.8914 2027.3669 0.0000 0.0000 0.0000 -76302.1578 0.0000 -76302.1578 -76302.1578 0.0000 -4456.6524 -4456.3060 329585.6008 -4456.6524 -4456.3060 LINE MINIMIZER BRACKET: DX 0.000160483 1.78314e-06 DU -0.0972203 0.000928184 DUDX -1198.2 -103.429 -91.2702 PRESSURE: 1946 -4557.99 -119.126 -90.5087 -119.126 -4590.14 26.0666 -90.5087 26.0666 -4221.79 GPRESSURE: 1946 -4558.59 -115.91 -91.0587 -122.366 -4591.61 24.9222 -88.5439 25.4525 -4218.69 ENERGY: 1946 2553.7252 3607.7522 5582.6444 10.2420 -90083.8844 2027.3618 0.0000 0.0000 0.0000 -76302.1588 0.0000 -76302.1588 -76302.1588 0.0000 -4456.6368 -4456.2960 329585.6008 -4456.6368 -4456.2960 LINE MINIMIZER REDUCING GRADIENT FROM 8301.72 TO 8.30172 PRESSURE: 1947 -4561.18 -117.145 -88.4725 -117.145 -4596.58 27.7827 -88.4725 27.7827 -4221.28 GPRESSURE: 1947 -4561.31 -113.901 -88.5911 -120.538 -4595.24 27.0111 -87.9967 28.0643 -4217.25 ENERGY: 1947 2553.0737 3608.0777 5582.5760 10.1913 -90087.6410 2028.6081 0.0000 0.0000 0.0000 -76305.1141 0.0000 -76305.1141 -76305.1141 0.0000 -4459.6793 -4457.9313 329585.6008 -4459.6793 -4457.9313 PRESSURE: 1948 -4565.05 -115.138 -86.5226 -115.138 -4603.62 29.5345 -86.5226 29.5345 -4221.44 GPRESSURE: 1948 -4564.1 -111.881 -86.1704 -118.7 -4598.89 29.1045 -87.5008 30.6784 -4215.88 ENERGY: 1948 2553.4639 3608.7611 5582.5234 10.1559 -90091.3880 2029.9327 0.0000 0.0000 0.0000 -76306.5510 0.0000 -76306.5510 -76306.5510 0.0000 -4463.3731 -4459.6230 329585.6008 -4463.3731 -4459.6230 PRESSURE: 1949 -4574.82 -111.125 -82.57 -111.125 -4619.76 33.0254 -82.57 33.0254 -4223.72 GPRESSURE: 1949 -4569.86 -107.884 -81.142 -115.081 -4606.47 33.1672 -86.3255 35.8178 -4213.35 ENERGY: 1949 2557.3759 3611.1999 5582.4653 10.1300 -90098.8983 2032.8202 0.0000 0.0000 0.0000 -76304.9070 0.0000 -76304.9070 -76304.9070 0.0000 -4472.7661 -4463.2249 329585.6008 -4472.7661 -4463.2249 LINE MINIMIZER BRACKET: DX 0.000440076 0.000880152 DU -1.43683 1.64402 DUDX -4916.78 -1528.25 5266.34 PRESSURE: 1950 -4567 -114.227 -85.6251 -114.227 -4607.03 30.2679 -85.6251 30.2679 -4221.7 GPRESSURE: 1950 -4565.36 -110.971 -85.043 -117.873 -4600.58 29.9779 -87.2419 31.7944 -4215.26 TIMING: 1950 CPU: 19.6113, 0.00956094/step Wall: 19.6113, 0.00956094/step, 0.00544442 hours remaining, 3628.347656 MB of memory 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 2553.9798 3609.1852 5582.5049 10.1448 -90093.0680 2030.5546 0.0000 0.0000 0.0000 -76306.6988 0.0000 -76306.6988 -76306.6988 0.0000 -4465.2442 -4460.3979 329585.6008 -4465.2442 -4460.3979 LINE MINIMIZER BRACKET: DX 0.000198033 0.000682119 DU -0.147805 1.79182 DUDX -1528.25 -1.83135 5266.34 LINE MINIMIZER REDUCING GRADIENT FROM 7783.93 TO 7.78393 PRESSURE: 1951 -4570.98 -117.047 -86.8262 -117.047 -4610.9 28.5907 -86.8262 28.5907 -4226.18 GPRESSURE: 1951 -4568.7 -113.337 -85.397 -119.607 -4602.47 27.9656 -88.698 29.9706 -4218.55 ENERGY: 1951 2554.3637 3609.1951 5582.3844 10.0901 -90097.2727 2031.6677 0.0000 0.0000 0.0000 -76309.5716 0.0000 -76309.5716 -76309.5716 0.0000 -4469.3562 -4463.2415 329585.6008 -4469.3562 -4463.2415 PRESSURE: 1952 -4575.54 -119.85 -88.0463 -119.85 -4615.49 26.8998 -88.0463 26.8998 -4231.31 GPRESSURE: 1952 -4572.03 -115.71 -85.726 -121.341 -4604.53 25.9156 -90.1266 28.1163 -4221.95 ENERGY: 1952 2555.4768 3609.4952 5582.2791 10.0580 -90101.5260 2032.8500 0.0000 0.0000 0.0000 -76311.3668 0.0000 -76311.3668 -76311.3668 0.0000 -4474.1124 -4466.1707 329585.6008 -4474.1124 -4466.1707 PRESSURE: 1953 -4586.69 -125.241 -90.6924 -125.241 -4626.51 23.5946 -90.6924 23.5946 -4243.28 GPRESSURE: 1953 -4578.96 -120.314 -86.4685 -124.675 -4608.86 21.8454 -93.0637 24.4298 -4228.88 ENERGY: 1953 2559.8959 3610.9662 5582.1139 10.0608 -90110.1273 2035.4265 0.0000 0.0000 0.0000 -76311.6642 0.0000 -76311.6642 -76311.6642 0.0000 -4485.4944 -4472.2325 329585.6008 -4485.4944 -4472.2325 PRESSURE: 1954 -4616.53 -135.7 -96.4081 -135.7 -4655.72 17.3124 -96.4081 17.3124 -4274.08 GPRESSURE: 1954 -4593.36 -129.476 -87.8671 -131.355 -4618.1 13.7283 -98.886 17.1352 -4243.09 ENERGY: 1954 2577.5763 3617.3933 5581.9627 10.3322 -90127.4784 2041.4613 0.0000 0.0000 0.0000 -76298.7526 0.0000 -76298.7526 -76298.7526 0.0000 -4515.4457 -4484.8524 329585.6008 -4515.4457 -4484.8524 LINE MINIMIZER BRACKET: DX 0.000884873 0.00176975 DU -0.297325 12.9116 DUDX -2784.21 2239.9 12409.7 PRESSURE: 1955 -4581.51 -122.904 -89.5256 -122.904 -4621.38 25.0097 -89.5256 25.0097 -4237.77 GPRESSURE: 1955 -4575.9 -118.307 -86.1504 -123.222 -4606.92 23.5993 -91.7926 26.0207 -4225.82 ENERGY: 1955 2557.6147 3610.1839 5582.1783 10.0486 -90106.3550 2034.2712 0.0000 0.0000 0.0000 -76312.0583 0.0000 -76312.0583 -76312.0583 0.0000 -4480.2196 -4469.5438 329585.6008 -4480.2196 -4469.5438 LINE MINIMIZER BRACKET: DX 0.000500149 0.000384724 DU -0.691493 0.394168 DUDX -2784.21 51.5642 2239.9 PRESSURE: 1956 -4580.89 -122.591 -89.3761 -122.591 -4620.76 25.2157 -89.3761 25.2157 -4237.09 GPRESSURE: 1956 -4575.52 -118.038 -86.1092 -123.026 -4606.68 23.8481 -91.6254 26.2465 -4225.43 ENERGY: 1956 2557.3588 3610.0984 5582.1875 10.0482 -90105.8780 2034.1250 0.0000 0.0000 0.0000 -76312.0600 0.0000 -76312.0600 -76312.0600 0.0000 -4479.5821 -4469.2113 329585.6008 -4479.5821 -4469.2113 LINE MINIMIZER BRACKET: DX 0.000450134 5.00149e-05 DU -0.693201 0.00170859 DUDX -2784.21 -232.357 51.5642 PRESSURE: 1957 -4581.16 -122.73 -89.4388 -122.73 -4621.02 25.1287 -89.4388 25.1287 -4237.39 GPRESSURE: 1957 -4575.68 -118.158 -86.1245 -123.115 -4606.77 23.743 -91.6966 26.1505 -4225.6 ENERGY: 1957 2557.4692 3610.1352 5582.1835 10.0484 -90106.0811 2034.1886 0.0000 0.0000 0.0000 -76312.0562 0.0000 -76312.0562 -76312.0562 0.0000 -4479.8533 -4469.3507 329585.6008 -4479.8533 -4469.3507 LINE MINIMIZER BRACKET: DX 0.000450134 2.18021e-05 DU -0.693201 0.00385526 DUDX -2784.21 -232.357 -108.631 PRESSURE: 1958 -4580.89 -122.591 -89.3761 -122.591 -4620.76 25.2157 -89.3761 25.2157 -4237.09 GPRESSURE: 1958 -4575.52 -118.038 -86.1092 -123.026 -4606.68 23.8481 -91.6254 26.2465 -4225.43 ENERGY: 1958 2557.3588 3610.0984 5582.1875 10.0482 -90105.8780 2034.1250 0.0000 0.0000 0.0000 -76312.0600 0.0000 -76312.0600 -76312.0600 0.0000 -4479.5821 -4469.2113 329585.6008 -4479.5821 -4469.2113 LINE MINIMIZER REDUCING GRADIENT FROM 7606.1 TO 7.6061 PRESSURE: 1959 -4567.19 -122.219 -94.6507 -122.219 -4608.23 20.0939 -94.6507 20.0939 -4236.16 GPRESSURE: 1959 -4564.84 -118.134 -90.6759 -120.995 -4598.66 18.0688 -96.1729 20.0969 -4225.6 ENERGY: 1959 2556.0774 3609.2005 5582.0762 10.0672 -90109.6496 2035.8602 0.0000 0.0000 0.0000 -76316.3681 0.0000 -76316.3681 -76316.3681 0.0000 -4470.5250 -4463.0333 329585.6008 -4470.5250 -4463.0333 PRESSURE: 1960 -4555.88 -121.917 -100.121 -121.917 -4598.13 14.9978 -100.121 14.9978 -4237.47 GPRESSURE: 1960 -4554.39 -118.358 -95.2758 -119.11 -4591.02 12.2301 -100.743 13.8978 -4226.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 2558.2342 3609.4470 5582.0353 10.1779 -90113.4734 2037.8451 0.0000 0.0000 0.0000 -76315.7339 0.0000 -76315.7339 -76315.7339 0.0000 -4463.8245 -4457.1514 329585.6008 -4463.8245 -4457.1514 LINE MINIMIZER BRACKET: DX 0.000883652 0.000883652 DU -4.30809 0.634182 DUDX -7606.1 -2040.58 3536.29 PRESSURE: 1961 -4562.71 -122.084 -96.6705 -122.084 -4604.17 18.1791 -96.6705 18.1791 -4236.36 GPRESSURE: 1961 -4560.93 -118.187 -92.3894 -120.264 -4595.76 15.8896 -97.8759 17.7825 -4225.71 ENERGY: 1961 2556.4746 3609.1582 5582.0529 10.0974 -90111.0365 2036.5648 0.0000 0.0000 0.0000 -76316.6885 0.0000 -76316.6885 -76316.6885 0.0000 -4467.7471 -4460.7969 329585.6008 -4467.7471 -4460.7969 LINE MINIMIZER BRACKET: DX 0.000326866 0.000556786 DU -0.32038 0.954561 DUDX -2040.58 20.5419 3536.29 PRESSURE: 1962 -4563.15 -122.096 -96.4546 -122.096 -4604.56 18.3738 -96.4546 18.3738 -4236.3 GPRESSURE: 1962 -4561.32 -118.179 -92.2048 -120.335 -4596.04 16.1101 -97.6918 18.0189 -4225.67 ENERGY: 1962 2556.4137 3609.1554 5582.0548 10.0938 -90110.8922 2036.4928 0.0000 0.0000 0.0000 -76316.6816 0.0000 -76316.6816 -76316.6816 0.0000 -4468.0042 -4461.0122 329585.6008 -4468.0042 -4461.0122 LINE MINIMIZER BRACKET: DX 3.26866e-05 0.000556786 DU -0.00684848 0.954561 DUDX -185.725 20.5419 3536.29 PRESSURE: 1963 -4562.76 -122.083 -96.6532 -122.083 -4604.22 18.202 -96.6532 18.202 -4236.36 GPRESSURE: 1963 -4560.97 -118.184 -92.3754 -120.269 -4595.8 15.9154 -97.8618 17.8095 -4225.71 ENERGY: 1963 2556.4683 3609.1579 5582.0530 10.0971 -90111.0286 2036.5576 0.0000 0.0000 0.0000 -76316.6946 0.0000 -76316.6946 -76316.6946 0.0000 -4467.7803 -4460.8261 329585.6008 -4467.7803 -4460.8261 LINE MINIMIZER BRACKET: DX 2.94179e-05 3.26866e-06 DU -0.0129964 0.00614791 DUDX -185.725 -0.0878291 20.5419 LINE MINIMIZER REDUCING GRADIENT FROM 8977.17 TO 8.97717 PRESSURE: 1964 -4558.43 -123.544 -94.753 -123.544 -4594.97 19.1157 -94.753 19.1157 -4219.36 GPRESSURE: 1964 -4559.25 -120.07 -90.2609 -121.686 -4590.92 17.0881 -95.3188 18.8561 -4212.7 ENERGY: 1964 2555.4186 3608.2708 5582.0182 10.1335 -90112.5074 2037.1213 0.0000 0.0000 0.0000 -76319.5450 0.0000 -76319.5450 -76319.5450 0.0000 -4457.5876 -4454.2901 329585.6008 -4457.5876 -4454.2901 PRESSURE: 1965 -4554.84 -124.933 -92.9064 -124.933 -4586.34 20.1227 -92.9064 20.1227 -4202.97 GPRESSURE: 1965 -4557.64 -121.911 -88.15 -123.054 -4586.03 18.3465 -92.7875 19.9844 -4199.73 ENERGY: 1965 2555.3496 3607.7068 5581.9952 10.1807 -90113.9782 2037.7580 0.0000 0.0000 0.0000 -76320.9879 0.0000 -76320.9879 -76320.9879 0.0000 -4448.0477 -4447.7995 329585.6008 -4448.0477 -4447.7995 PRESSURE: 1966 -4549.47 -127.709 -89.2454 -127.709 -4571.51 22.2018 -89.2454 22.2018 -4172.11 GPRESSURE: 1966 -4554.34 -125.652 -83.8511 -125.864 -4576.85 20.8946 -87.6287 22.2708 -4174.03 ENERGY: 1966 2558.1600 3607.5476 5581.9848 10.3070 -90116.9870 2039.2567 0.0000 0.0000 0.0000 -76319.7308 0.0000 -76319.7308 -76319.7308 0.0000 -4431.0300 -4435.0743 329585.6008 -4431.0300 -4435.0743 LINE MINIMIZER BRACKET: DX 0.000392371 0.000784743 DU -1.44294 1.25706 DUDX -5472.33 -1960.79 5092.05 PRESSURE: 1967 -4553.04 -125.703 -91.918 -125.703 -4581.92 20.7228 -91.918 20.7228 -4194.19 GPRESSURE: 1967 -4556.66 -122.938 -86.999 -123.822 -4583.41 19.0782 -91.4022 20.6467 -4192.6 ENERGY: 1967 2555.7305 3607.5342 5581.9876 10.2112 -90114.7628 2038.1401 0.0000 0.0000 0.0000 -76321.1592 0.0000 -76321.1592 -76321.1592 0.0000 -4443.0504 -4444.2229 329585.6008 -4443.0504 -4444.2229 LINE MINIMIZER BRACKET: DX 0.00021595 0.000568793 DU -0.171277 1.42834 DUDX -1960.79 -24.3462 5092.05 PRESSURE: 1968 -4552.62 -125.904 -91.6535 -125.904 -4580.8 20.8835 -91.6535 20.8835 -4191.93 GPRESSURE: 1968 -4556.43 -123.205 -86.6895 -124.024 -4582.74 19.2748 -91.0307 20.8217 -4190.74 ENERGY: 1968 2555.8803 3607.5050 5581.9862 10.2198 -90114.9848 2038.2446 0.0000 0.0000 0.0000 -76321.1489 0.0000 -76321.1489 -76321.1489 0.0000 -4441.7855 -4443.3023 329585.6008 -4441.7855 -4443.3023 LINE MINIMIZER BRACKET: DX 0.00021595 5.68793e-05 DU -0.171277 0.0102216 DUDX -1960.79 -24.3462 486.213 PRESSURE: 1969 -4553 -125.722 -91.8932 -125.722 -4581.81 20.734 -91.8932 20.734 -4193.97 GPRESSURE: 1969 -4556.64 -122.964 -86.9696 -123.841 -4583.34 19.0929 -91.3667 20.6592 -4192.42 ENERGY: 1969 2555.7445 3607.5309 5581.9875 10.2120 -90114.7854 2038.1505 0.0000 0.0000 0.0000 -76321.1599 0.0000 -76321.1599 -76321.1599 0.0000 -4442.9239 -4444.1312 329585.6008 -4442.9239 -4444.1312 LINE MINIMIZER BRACKET: DX 5.68793e-06 5.11913e-05 DU -0.000737761 0.0109594 DUDX -24.3462 26.6952 486.213 PRESSURE: 1970 -4553 -125.72 -91.8958 -125.72 -4581.82 20.7326 -91.8958 20.7326 -4193.99 GPRESSURE: 1970 -4556.64 -122.962 -86.9727 -123.839 -4583.35 19.0911 -91.3704 20.6576 -4192.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 2555.7431 3607.5313 5581.9875 10.2120 -90114.7832 2038.1495 0.0000 0.0000 0.0000 -76321.1599 0.0000 -76321.1599 -76321.1599 0.0000 -4442.9367 -4444.1404 329585.6008 -4442.9367 -4444.1404 LINE MINIMIZER BRACKET: DX 5.11913e-06 5.68793e-07 DU -0.000775009 3.72476e-05 DUDX -24.3462 21.5902 26.6952 PRESSURE: 1971 -4553.01 -125.717 -91.8988 -125.717 -4581.83 20.7322 -91.8988 20.7322 -4194.01 GPRESSURE: 1971 -4556.64 -122.958 -86.9761 -123.836 -4583.36 19.0905 -91.3742 20.6572 -4192.45 ENERGY: 1971 2555.7418 3607.5315 5581.9875 10.2119 -90114.7821 2038.1485 0.0000 0.0000 0.0000 -76321.1608 0.0000 -76321.1608 -76321.1608 0.0000 -4442.9491 -4444.1498 329585.6008 -4442.9491 -4444.1498 LINE MINIMIZER BRACKET: DX 4.60722e-06 5.11913e-07 DU -0.00162591 0.000850901 DUDX -24.3462 16.9923 21.5902 PRESSURE: 1972 -4553.01 -125.716 -91.9008 -125.716 -4581.84 20.7309 -91.9008 20.7309 -4194.03 GPRESSURE: 1972 -4556.64 -122.956 -86.9784 -123.834 -4583.36 19.0889 -91.3771 20.6557 -4192.47 ENERGY: 1972 2555.7407 3607.5318 5581.9875 10.2118 -90114.7804 2038.1477 0.0000 0.0000 0.0000 -76321.1609 0.0000 -76321.1609 -76321.1609 0.0000 -4442.9596 -4444.1574 329585.6008 -4442.9596 -4444.1574 LINE MINIMIZER BRACKET: DX 4.1465e-06 4.60722e-07 DU -0.00176193 0.000136019 DUDX -24.3462 12.8567 16.9923 PRESSURE: 1973 -4553.02 -125.715 -91.9013 -125.715 -4581.85 20.7315 -91.9013 20.7315 -4194.05 GPRESSURE: 1973 -4556.65 -122.955 -86.9793 -123.834 -4583.37 19.0891 -91.3783 20.6564 -4192.48 ENERGY: 1973 2555.7397 3607.5320 5581.9875 10.2118 -90114.7807 2038.1469 0.0000 0.0000 0.0000 -76321.1627 0.0000 -76321.1627 -76321.1627 0.0000 -4442.9709 -4444.1663 329585.6008 -4442.9709 -4444.1663 LINE MINIMIZER BRACKET: DX 3.73185e-06 4.1465e-07 DU -0.00356671 0.00180478 DUDX -24.3462 9.13973 12.8567 PRESSURE: 1974 -4553.02 -125.713 -91.9013 -125.713 -4581.85 20.7336 -91.9013 20.7336 -4194.06 GPRESSURE: 1974 -4556.65 -122.953 -86.9795 -123.832 -4583.37 19.0911 -91.379 20.6584 -4192.49 ENERGY: 1974 2555.7388 3607.5323 5581.9875 10.2117 -90114.7755 2038.1463 0.0000 0.0000 0.0000 -76321.1590 0.0000 -76321.1590 -76321.1590 0.0000 -4442.9750 -4444.1681 329585.6008 -4442.9750 -4444.1681 LINE MINIMIZER BRACKET: DX 3.73185e-07 4.1465e-07 DU -0.00370311 0.00180478 DUDX 5.7837 9.13973 12.8567 PRESSURE: 1975 -4553.02 -125.715 -91.9013 -125.715 -4581.85 20.7315 -91.9013 20.7315 -4194.05 GPRESSURE: 1975 -4556.65 -122.955 -86.9793 -123.834 -4583.37 19.0891 -91.3783 20.6564 -4192.48 ENERGY: 1975 2555.7397 3607.5320 5581.9875 10.2118 -90114.7807 2038.1469 0.0000 0.0000 0.0000 -76321.1627 0.0000 -76321.1627 -76321.1627 0.0000 -4442.9709 -4444.1663 329585.6008 -4442.9709 -4444.1663 LINE MINIMIZER REDUCING GRADIENT FROM 9141.21 TO 9.14121 PRESSURE: 1976 -4548.15 -124.095 -93.0059 -124.095 -4577.69 18.2771 -93.0059 18.2771 -4193.44 GPRESSURE: 1976 -4552.54 -122.143 -87.8945 -122.911 -4581.3 16.98 -92.1604 18.4539 -4193.78 ENERGY: 1976 2555.9043 3606.9578 5581.9245 10.2296 -90118.1952 2039.1279 0.0000 0.0000 0.0000 -76324.0512 0.0000 -76324.0512 -76324.0512 0.0000 -4439.7613 -4442.5374 329585.6008 -4439.7613 -4442.5374 PRESSURE: 1977 -4544.07 -122.467 -94.0563 -122.467 -4574.2 15.861 -94.0563 15.861 -4193.5 GPRESSURE: 1977 -4548.55 -121.348 -88.7198 -122.003 -4579.27 14.8965 -92.8546 16.273 -4195.15 ENERGY: 1977 2556.9399 3606.6851 5581.8761 10.2662 -90121.6517 2040.1844 0.0000 0.0000 0.0000 -76325.7000 0.0000 -76325.7000 -76325.7000 0.0000 -4437.2588 -4440.9910 329585.6008 -4437.2588 -4440.9910 PRESSURE: 1978 -4538.11 -119.349 -96.3514 -119.349 -4569.29 11.017 -96.3514 11.017 -4195.77 GPRESSURE: 1978 -4540.84 -119.962 -90.4719 -120.406 -4575.35 10.6648 -94.3516 11.8492 -4198.28 ENERGY: 1978 2561.6263 3607.0444 5581.8233 10.3962 -90128.7049 2042.5311 0.0000 0.0000 0.0000 -76325.2837 0.0000 -76325.2837 -76325.2837 0.0000 -4434.3867 -4438.1549 329585.6008 -4434.3867 -4438.1549 LINE MINIMIZER BRACKET: DX 0.000384784 0.000769568 DU -1.64879 0.416303 DUDX -5880.29 -2613.53 3941.92 PRESSURE: 1979 -4541.28 -121.177 -95.0077 -121.177 -4571.86 13.8185 -95.0077 13.8185 -4194.15 GPRESSURE: 1979 -4545.35 -120.762 -89.4631 -121.332 -4577.64 13.1143 -93.489 14.4133 -4196.44 ENERGY: 1979 2558.4579 3606.6876 5581.8472 10.3108 -90124.5823 2041.1181 0.0000 0.0000 0.0000 -76326.1607 0.0000 -76326.1607 -76326.1607 0.0000 -4435.7611 -4439.8118 329585.6008 -4435.7611 -4439.8118 LINE MINIMIZER BRACKET: DX 0.000318798 0.00045077 DU -0.460636 0.876939 DUDX -2613.53 97.4987 3941.92 PRESSURE: 1980 -4541.52 -121.318 -94.9066 -121.318 -4572.05 14.0256 -94.9066 14.0256 -4194.08 GPRESSURE: 1980 -4545.65 -120.832 -89.383 -121.41 -4577.79 13.2955 -93.4206 14.6025 -4196.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 2558.2792 3606.6781 5581.8496 10.3057 -90124.2823 2041.0223 0.0000 0.0000 0.0000 -76326.1474 0.0000 -76326.1474 -76326.1474 0.0000 -4435.8825 -4439.9213 329585.6008 -4435.8825 -4439.9213 LINE MINIMIZER BRACKET: DX 3.18798e-05 0.00045077 DU -0.0132454 0.876939 DUDX -173.866 97.4987 3941.92 PRESSURE: 1981 -4541.3 -121.191 -94.9961 -121.191 -4571.88 13.8399 -94.9961 13.8399 -4194.15 GPRESSURE: 1981 -4545.38 -120.769 -89.4531 -121.34 -4577.66 13.1332 -93.4809 14.4326 -4196.44 ENERGY: 1981 2558.4397 3606.6866 5581.8474 10.3103 -90124.5562 2041.1085 0.0000 0.0000 0.0000 -76326.1637 0.0000 -76326.1637 -76326.1637 0.0000 -4435.7777 -4439.8273 329585.6008 -4435.7777 -4439.8273 LINE MINIMIZER BRACKET: DX 2.86918e-05 3.18798e-06 DU -0.016256 0.0030106 DUDX -173.866 70.3685 97.4987 PRESSURE: 1982 -4541.32 -121.202 -94.9861 -121.202 -4571.9 13.8578 -94.9861 13.8578 -4194.14 GPRESSURE: 1982 -4545.41 -120.774 -89.4451 -121.346 -4577.67 13.1486 -93.4738 14.4491 -4196.43 ENERGY: 1982 2558.4235 3606.6857 5581.8476 10.3098 -90124.5282 2041.0999 0.0000 0.0000 0.0000 -76326.1617 0.0000 -76326.1617 -76326.1617 0.0000 -4435.7872 -4439.8359 329585.6008 -4435.7872 -4439.8359 LINE MINIMIZER BRACKET: DX 2.86918e-06 3.18798e-06 DU -0.00198559 0.0030106 DUDX 45.9385 70.3685 97.4987 PRESSURE: 1983 -4541.3 -121.191 -94.9961 -121.191 -4571.88 13.8399 -94.9961 13.8399 -4194.15 GPRESSURE: 1983 -4545.38 -120.769 -89.4531 -121.34 -4577.66 13.1332 -93.4809 14.4326 -4196.44 ENERGY: 1983 2558.4397 3606.6866 5581.8474 10.3103 -90124.5562 2041.1085 0.0000 0.0000 0.0000 -76326.1637 0.0000 -76326.1637 -76326.1637 0.0000 -4435.7777 -4439.8273 329585.6008 -4435.7777 -4439.8273 LINE MINIMIZER REDUCING GRADIENT FROM 7437 TO 7.437 PRESSURE: 1984 -4543.87 -121.067 -93.6196 -121.067 -4576.06 15.9405 -93.6196 15.9405 -4197.63 GPRESSURE: 1984 -4545.61 -121.405 -88.8717 -121.31 -4581.16 15.0025 -92.7962 16.3088 -4199.78 ENERGY: 1984 2558.7118 3606.3466 5581.7908 10.3121 -90128.4504 2042.4790 0.0000 0.0000 0.0000 -76328.8100 0.0000 -76328.8100 -76328.8100 0.0000 -4439.1881 -4442.1840 329585.6008 -4439.1881 -4442.1840 PRESSURE: 1985 -4546.96 -120.873 -92.295 -120.873 -4580.77 18.0184 -92.295 18.0184 -4201.55 GPRESSURE: 1985 -4545.83 -121.981 -88.3177 -121.227 -4584.68 16.8482 -92.1383 18.1656 -4203.1 ENERGY: 1985 2559.6132 3606.2763 5581.7507 10.3359 -90132.3168 2043.9099 0.0000 0.0000 0.0000 -76330.4308 0.0000 -76330.4308 -76330.4308 0.0000 -4443.0958 -4444.5346 329585.6008 -4443.0958 -4444.5346 PRESSURE: 1986 -4554.79 -120.403 -89.6408 -120.403 -4592.06 22.2054 -89.6408 22.2054 -4210.88 GPRESSURE: 1986 -4546.34 -123.1 -87.1397 -121.019 -4592.03 20.5843 -90.7504 21.9119 -4209.8 ENERGY: 1986 2563.3042 3606.9455 5581.7201 10.4500 -90140.1186 2046.9578 0.0000 0.0000 0.0000 -76330.7409 0.0000 -76330.7409 -76330.7409 0.0000 -4452.5772 -4449.3859 329585.6008 -4452.5772 -4449.3859 PRESSURE: 1987 -4577.25 -119.437 -84.5285 -119.437 -4621.76 30.5598 -84.5285 30.5598 -4235.88 GPRESSURE: 1987 -4547.73 -125.45 -84.7882 -120.708 -4607.73 28.0683 -87.9519 29.4207 -4223.91 ENERGY: 1987 2578.2620 3611.5315 5581.8566 10.9452 -90156.1016 2053.8400 0.0000 0.0000 0.0000 -76319.6662 0.0000 -76319.6662 -76319.6662 0.0000 -4478.2974 -4459.7925 329585.6008 -4478.2974 -4459.7925 LINE MINIMIZER BRACKET: DX 0.000833353 0.00166671 DU -0.310144 11.0748 DUDX -2756.41 1944.15 11435.9 PRESSURE: 1988 -4551.25 -120.63 -90.698 -120.63 -4587.04 20.4531 -90.698 20.4531 -4206.78 GPRESSURE: 1988 -4546.13 -122.652 -87.5891 -121.131 -4588.91 19.0193 -91.2868 20.3439 -4207.02 ENERGY: 1988 2561.4485 3606.5330 5581.7249 10.3913 -90136.8569 2045.6480 0.0000 0.0000 0.0000 -76331.1111 0.0000 -76331.1111 -76331.1111 0.0000 -4448.3558 -4447.3534 329585.6008 -4448.3558 -4447.3534 LINE MINIMIZER BRACKET: DX 0.000483624 0.000349729 DU -0.680311 0.370167 DUDX -2756.41 -31.4811 1944.15 PRESSURE: 1989 -4551.59 -120.625 -90.5753 -120.625 -4587.5 20.625 -90.5753 20.625 -4207.19 GPRESSURE: 1989 -4546.15 -122.715 -87.5282 -121.136 -4589.2 19.1726 -91.2168 20.4989 -4207.32 ENERGY: 1989 2561.6141 3606.5657 5581.7239 10.3965 -90137.1823 2045.7770 0.0000 0.0000 0.0000 -76331.1051 0.0000 -76331.1051 -76331.1051 0.0000 -4448.7603 -4447.5552 329585.6008 -4448.7603 -4447.5552 LINE MINIMIZER BRACKET: DX 0.000483624 3.49729e-05 DU -0.680311 0.00599666 DUDX -2756.41 -31.4811 165.918 PRESSURE: 1990 -4551.3 -120.629 -90.6858 -120.629 -4587.09 20.468 -90.6858 20.468 -4206.82 GPRESSURE: 1990 -4546.14 -122.658 -87.5831 -121.13 -4588.94 19.0322 -91.28 20.3572 -4207.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 2561.4648 3606.5362 5581.7248 10.3918 -90136.8937 2045.6609 0.0000 0.0000 0.0000 -76331.1152 0.0000 -76331.1152 -76331.1152 0.0000 -4448.4013 -4447.3789 329585.6008 -4448.4013 -4447.3789 LINE MINIMIZER BRACKET: DX 3.49729e-06 3.14756e-05 DU -0.00406004 0.0100567 DUDX -31.4811 -11.7129 165.918 PRESSURE: 1991 -4551.33 -120.629 -90.6755 -120.629 -4587.13 20.4827 -90.6755 20.4827 -4206.86 GPRESSURE: 1991 -4546.15 -122.665 -87.5785 -121.132 -4588.97 19.0455 -91.2744 20.3704 -4207.08 ENERGY: 1991 2561.4796 3606.5391 5581.7247 10.3923 -90136.9248 2045.6725 0.0000 0.0000 0.0000 -76331.1166 0.0000 -76331.1166 -76331.1166 0.0000 -4448.4395 -4447.3988 329585.6008 -4448.4395 -4447.3988 LINE MINIMIZER BRACKET: DX 3.14756e-06 2.8328e-05 DU -0.00141681 0.0114735 DUDX -11.7129 6.06189 165.918 LINE MINIMIZER REDUCING GRADIENT FROM 7668.11 TO 7.66811 PRESSURE: 1992 -4558.37 -120.218 -92.6661 -120.218 -4592.33 19.0849 -92.6661 19.0849 -4193.13 GPRESSURE: 1992 -4552.38 -123.361 -91.1783 -119.677 -4592.86 16.5714 -94.2206 18.171 -4192.24 ENERGY: 1992 2559.8187 3606.5368 5581.5706 10.3162 -90142.0107 2048.6821 0.0000 0.0000 0.0000 -76335.0863 0.0000 -76335.0863 -76335.0863 0.0000 -4447.9396 -4445.8282 329585.6008 -4447.9396 -4445.8282 PRESSURE: 1993 -4567.56 -119.831 -94.6677 -119.831 -4599.7 17.6081 -94.6677 17.6081 -4181.83 GPRESSURE: 1993 -4558.65 -124.178 -94.7112 -118.331 -4596.92 14.0272 -97.0999 15.8964 -4177.97 ENERGY: 1993 2561.2721 3607.5977 5581.4773 10.2930 -90147.1833 2051.9461 0.0000 0.0000 0.0000 -76334.5971 0.0000 -76334.5971 -76334.5971 0.0000 -4449.6972 -4444.5094 329585.6008 -4449.6972 -4444.5094 LINE MINIMIZER BRACKET: DX 0.0008017 0.0008017 DU -3.96974 0.489204 DUDX -7668.11 -2124.35 3435.58 PRESSURE: 1994 -4561.64 -120.073 -93.4291 -120.073 -4594.95 18.5194 -93.4291 18.5194 -4188.48 GPRESSURE: 1994 -4554.77 -123.672 -92.5459 -119.15 -4594.44 15.5883 -95.3349 17.2954 -4186.66 ENERGY: 1994 2560.0130 3606.8228 5581.5272 10.3010 -90144.0126 2049.9191 0.0000 0.0000 0.0000 -76335.4296 0.0000 -76335.4296 -76335.4296 0.0000 -4448.3583 -4445.2908 329585.6008 -4448.3583 -4445.2908 LINE MINIMIZER BRACKET: DX 0.000311401 0.000490299 DU -0.343314 0.832519 DUDX -2124.35 32.9808 3435.58 PRESSURE: 1995 -4561.33 -120.091 -93.3612 -120.091 -4594.69 18.5632 -93.3612 18.5632 -4188.93 GPRESSURE: 1995 -4554.56 -123.642 -92.4174 -119.206 -4594.29 15.6744 -95.2328 17.3698 -4187.22 ENERGY: 1995 2559.9724 3606.7870 5581.5311 10.3021 -90143.8254 2049.7936 0.0000 0.0000 0.0000 -76335.4391 0.0000 -76335.4391 -76335.4391 0.0000 -4448.3170 -4445.3588 329585.6008 -4448.3170 -4445.3588 LINE MINIMIZER BRACKET: DX 0.000280261 3.11401e-05 DU -0.352802 0.00948818 DUDX -2124.35 -182.898 32.9808 PRESSURE: 1996 -4561.4 -120.085 -93.3641 -120.085 -4594.75 18.5568 -93.3641 18.5568 -4188.86 GPRESSURE: 1996 -4554.61 -123.645 -92.4315 -119.193 -4594.33 15.6596 -95.2422 17.3577 -4187.12 ENERGY: 1996 2559.9796 3606.7936 5581.5304 10.3019 -90143.8691 2049.8171 0.0000 0.0000 0.0000 -76335.4464 0.0000 -76335.4464 -76335.4464 0.0000 -4448.3345 -4445.3560 329585.6008 -4448.3345 -4445.3560 LINE MINIMIZER BRACKET: DX 5.84041e-06 2.52997e-05 DU -0.00729739 0.0167856 DUDX -182.898 -142.373 32.9808 PRESSURE: 1997 -4561.43 -120.082 -93.3709 -120.082 -4594.78 18.5521 -93.3709 18.5521 -4188.82 GPRESSURE: 1997 -4554.63 -123.646 -92.4428 -119.186 -4594.35 15.6512 -95.2517 17.3506 -4187.08 ENERGY: 1997 2559.9828 3606.7964 5581.5301 10.3018 -90143.8870 2049.8273 0.0000 0.0000 0.0000 -76335.4485 0.0000 -76335.4485 -76335.4485 0.0000 -4448.3409 -4445.3537 329585.6008 -4448.3409 -4445.3537 LINE MINIMIZER BRACKET: DX 2.52997e-06 2.27698e-05 DU -0.00208248 0.0188681 DUDX -142.373 -124.845 32.9808 PRESSURE: 1998 -4561.45 -120.084 -93.3768 -120.084 -4594.79 18.5457 -93.3768 18.5457 -4188.79 GPRESSURE: 1998 -4554.64 -123.651 -92.4529 -119.186 -4594.36 15.6419 -95.2602 17.3417 -4187.04 ENERGY: 1998 2559.9857 3606.7990 5581.5298 10.3017 -90143.8979 2049.8365 0.0000 0.0000 0.0000 -76335.4451 0.0000 -76335.4451 -76335.4451 0.0000 -4448.3407 -4445.3454 329585.6008 -4448.3407 -4445.3454 LINE MINIMIZER BRACKET: DX 2.52997e-06 2.27698e-06 DU -0.00208248 0.00339045 DUDX -142.373 -124.845 -109.053 PRESSURE: 1999 -4561.43 -120.082 -93.3709 -120.082 -4594.78 18.5521 -93.3709 18.5521 -4188.82 GPRESSURE: 1999 -4554.63 -123.646 -92.4428 -119.186 -4594.35 15.6513 -95.2517 17.3506 -4187.08 ENERGY: 1999 2559.9828 3606.7964 5581.5301 10.3018 -90143.8870 2049.8273 0.0000 0.0000 0.0000 -76335.4485 0.0000 -76335.4485 -76335.4485 0.0000 -4448.3409 -4445.3537 329585.6008 -4448.3409 -4445.3537 LINE MINIMIZER REDUCING GRADIENT FROM 8596.07 TO 8.59607 PRESSURE: 2000 -4560.68 -118.841 -93.6501 -118.841 -4593.76 20.1709 -93.6501 20.1709 -4197.16 GPRESSURE: 2000 -4554.73 -123.647 -93.4883 -118.51 -4592.23 17.3055 -95.9671 18.8712 -4192.99 TIMING: 2000 CPU: 20.0983, 0.00973958/step Wall: 20.0983, 0.00973958/step, 0.00541088 hours remaining, 3646.347656 MB of memory 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 2558.1246 3606.9699 5581.3472 10.2607 -90146.1869 2051.3548 0.0000 0.0000 0.0000 -76338.1296 0.0000 -76338.1296 -76338.1296 0.0000 -4450.5301 -4446.6494 329585.6008 -4450.5301 -4446.6494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3646.348 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4560.53 -117.566 -93.8963 -117.566 -4593.33 21.8534 -93.8963 21.8534 -4206.1 GPRESSURE: 2001 -4554.85 -123.632 -94.4848 -117.814 -4590.14 19.0355 -96.6372 20.4708 -4199 ENERGY: 2001 2556.9966 3607.4099 5581.1784 10.2345 -90148.5110 2052.9520 0.0000 0.0000 0.0000 -76339.7397 0.0000 -76339.7397 -76339.7397 0.0000 -4453.3195 -4447.9986 329585.6008 -4453.3195 -4447.9986 PRESSURE: 2002 -4562.14 -114.919 -94.3826 -114.919 -4594.4 25.1466 -94.3826 25.1466 -4225.59 GPRESSURE: 2002 -4555.23 -123.556 -96.4444 -116.374 -4586.22 22.474 -97.9654 23.6209 -4211.1 ENERGY: 2002 2556.9339 3609.0897 5580.8829 10.2267 -90153.2437 2056.3611 0.0000 0.0000 0.0000 -76339.7494 0.0000 -76339.7494 -76339.7494 0.0000 -4460.7077 -4450.8513 329585.6008 -4460.7077 -4450.8513 PRESSURE: 2003 -4572.77 -109.445 -95.449 -109.445 -4603.94 31.5744 -95.449 31.5744 -4271.66 GPRESSURE: 2003 -4556.36 -123.372 -100.393 -113.449 -4579.11 29.3695 -100.674 29.9009 -4236.3 ENERGY: 2003 2565.6204 3615.6527 5580.4614 10.3921 -90163.1337 2064.0846 0.0000 0.0000 0.0000 -76326.9224 0.0000 -76326.9224 -76326.9224 0.0000 -4482.7925 -4457.2584 329585.6008 -4482.7925 -4457.2584 LINE MINIMIZER BRACKET: DX 0.000750914 0.00150183 DU -0.00970951 12.827 DUDX -2906.82 2811.72 14373.8 PRESSURE: 2004 -4561 -116.23 -94.0997 -116.23 -4593.55 23.5346 -94.0997 23.5346 -4215.57 GPRESSURE: 2004 -4555 -123.576 -95.4301 -117.076 -4588.14 20.7811 -97.27 22.0747 -4205.01 ENERGY: 2004 2556.5992 3608.1203 5581.0230 10.2231 -90150.8546 2054.6280 0.0000 0.0000 0.0000 -76340.2610 0.0000 -76340.2610 -76340.2610 0.0000 -4456.7063 -4449.3812 329585.6008 -4456.7063 -4449.3812 LINE MINIMIZER BRACKET: DX 0.000377176 0.000373738 DU -0.521285 0.511575 DUDX -2906.82 -38.7848 2811.72 PRESSURE: 2005 -4561.11 -116.116 -94.1296 -116.116 -4593.63 23.695 -94.1296 23.695 -4216.58 GPRESSURE: 2005 -4555.04 -123.589 -95.5348 -117.022 -4587.96 20.9504 -97.3417 22.2281 -4205.65 ENERGY: 2005 2556.6000 3608.2053 5581.0083 10.2228 -90151.1123 2054.7981 0.0000 0.0000 0.0000 -76340.2778 0.0000 -76340.2778 -76340.2778 0.0000 -4457.1032 -4449.5502 329585.6008 -4457.1032 -4449.5502 LINE MINIMIZER BRACKET: DX 3.73738e-05 0.000336364 DU -0.0167655 0.528341 DUDX -38.7848 245.858 2811.72 PRESSURE: 2006 -4561.1 -116.144 -94.1255 -116.144 -4593.62 23.6632 -94.1255 23.6632 -4216.41 GPRESSURE: 2006 -4555.05 -123.595 -95.5178 -117.039 -4588 20.9172 -97.3303 22.198 -4205.55 ENERGY: 2006 2556.5994 3608.1901 5581.0109 10.2228 -90151.0775 2054.7679 0.0000 0.0000 0.0000 -76340.2864 0.0000 -76340.2864 -76340.2864 0.0000 -4457.0452 -4449.5330 329585.6008 -4457.0452 -4449.5330 LINE MINIMIZER BRACKET: DX 3.0758e-05 6.6158e-06 DU -0.0253681 0.00860255 DUDX -38.7848 195.439 245.858 PRESSURE: 2007 -4561.09 -116.155 -94.1227 -116.155 -4593.62 23.6453 -94.1227 23.6453 -4216.33 GPRESSURE: 2007 -4555.04 -123.595 -95.5091 -117.045 -4588.02 20.8986 -97.3243 22.1808 -4205.5 ENERGY: 2007 2556.5991 3608.1830 5581.0121 10.2229 -90151.0563 2054.7539 0.0000 0.0000 0.0000 -76340.2853 0.0000 -76340.2853 -76340.2853 0.0000 -4457.0124 -4449.5193 329585.6008 -4457.0124 -4449.5193 LINE MINIMIZER BRACKET: DX 3.0758e-06 6.6158e-06 DU -0.00106282 0.00860255 DUDX 172.024 195.439 245.858 PRESSURE: 2008 -4561.1 -116.144 -94.1255 -116.144 -4593.62 23.6632 -94.1255 23.6632 -4216.41 GPRESSURE: 2008 -4555.05 -123.595 -95.5178 -117.039 -4588 20.9172 -97.3303 22.198 -4205.55 ENERGY: 2008 2556.5994 3608.1901 5581.0109 10.2228 -90151.0775 2054.7679 0.0000 0.0000 0.0000 -76340.2864 0.0000 -76340.2864 -76340.2864 0.0000 -4457.0452 -4449.5330 329585.6008 -4457.0452 -4449.5330 LINE MINIMIZER REDUCING GRADIENT FROM 8419.14 TO 8.41914 PRESSURE: 2009 -4565.97 -115.72 -92.874 -115.72 -4600.05 25.9507 -92.874 25.9507 -4215.75 GPRESSURE: 2009 -4556.48 -123.637 -95.3436 -118.641 -4587.46 24.0712 -97.0098 24.5843 -4202.61 ENERGY: 2009 2557.5230 3609.1646 5580.7082 10.2547 -90159.2754 2057.2440 0.0000 0.0000 0.0000 -76344.3809 0.0000 -76344.3809 -76344.3809 0.0000 -4460.5896 -4448.8505 329585.6008 -4460.5896 -4448.8505 PRESSURE: 2010 -4573.29 -115.214 -91.5949 -115.214 -4609.14 28.2255 -91.5949 28.2255 -4217.68 GPRESSURE: 2010 -4557.95 -123.661 -95.1385 -120.213 -4587.26 27.2502 -96.6669 26.9756 -4200.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 2561.2680 3611.1370 5580.4568 10.3482 -90167.6895 2060.0116 0.0000 0.0000 0.0000 -76344.4680 0.0000 -76344.4680 -76344.4680 0.0000 -4466.7029 -4448.4654 329585.6008 -4466.7029 -4448.4654 PRESSURE: 2011 -4595.05 -114.128 -88.8577 -114.128 -4634.77 32.9387 -88.8577 32.9387 -4228.33 GPRESSURE: 2011 -4560.79 -123.842 -94.6423 -123.451 -4587.36 33.9268 -95.8935 32.0253 -4195.85 ENERGY: 2011 2577.2688 3618.0785 5580.1081 10.7185 -90184.6960 2066.4758 0.0000 0.0000 0.0000 -76332.0462 0.0000 -76332.0462 -76332.0462 0.0000 -4486.0474 -4447.9989 329585.6008 -4486.0474 -4447.9989 LINE MINIMIZER BRACKET: DX 0.000734987 0.00146997 DU -0.0870308 12.4217 DUDX -2834.87 2778.8 14136.7 PRESSURE: 2012 -4569.48 -115.469 -92.1901 -115.469 -4604.49 27.1617 -92.1901 27.1617 -4216.53 GPRESSURE: 2012 -4557.25 -123.652 -95.2169 -119.466 -4587.35 25.7472 -96.8111 25.8531 -4201.38 ENERGY: 2012 2559.1194 3610.0665 5580.5709 10.2957 -90163.6691 2058.6472 0.0000 0.0000 0.0000 -76344.9693 0.0000 -76344.9693 -76344.9693 0.0000 -4463.5000 -4448.6615 329585.6008 -4463.5000 -4448.6615 LINE MINIMIZER BRACKET: DX 0.000382513 0.000352474 DU -0.588382 0.501351 DUDX -2834.87 82.351 2778.8 PRESSURE: 2013 -4569.13 -115.496 -92.2412 -115.496 -4604.03 27.0424 -92.2412 27.0424 -4216.42 GPRESSURE: 2013 -4557.2 -123.65 -95.2128 -119.384 -4587.38 25.5804 -96.8138 25.7262 -4201.5 ENERGY: 2013 2558.9254 3609.9642 5580.5840 10.2909 -90163.2404 2058.5032 0.0000 0.0000 0.0000 -76344.9728 0.0000 -76344.9728 -76344.9728 0.0000 -4463.1933 -4448.6921 329585.6008 -4463.1933 -4448.6921 LINE MINIMIZER BRACKET: DX 0.000344262 3.82513e-05 DU -0.591817 0.0034351 DUDX -2834.87 -209.695 82.351 PRESSURE: 2014 -4569.26 -115.487 -92.2196 -115.487 -4604.2 27.0853 -92.2196 27.0853 -4216.46 GPRESSURE: 2014 -4557.23 -123.651 -95.2098 -119.414 -4587.38 25.6402 -96.8096 25.7717 -4201.46 ENERGY: 2014 2558.9924 3609.9997 5580.5794 10.2925 -90163.3982 2058.5535 0.0000 0.0000 0.0000 -76344.9805 0.0000 -76344.9805 -76344.9805 0.0000 -4463.3089 -4448.6902 329585.6008 -4463.3089 -4448.6902 LINE MINIMIZER BRACKET: DX 1.33909e-05 2.48604e-05 DU -0.00777115 0.0112062 DUDX -209.695 -107.495 82.351 PRESSURE: 2015 -4569.29 -115.487 -92.2177 -115.487 -4604.22 27.0935 -92.2177 27.0935 -4216.47 GPRESSURE: 2015 -4557.23 -123.652 -95.2117 -119.42 -4587.37 25.6513 -96.8106 25.78 -4201.46 ENERGY: 2015 2559.0050 3610.0063 5580.5786 10.2929 -90163.4252 2058.5629 0.0000 0.0000 0.0000 -76344.9796 0.0000 -76344.9796 -76344.9796 0.0000 -4463.3279 -4448.6872 329585.6008 -4463.3279 -4448.6872 LINE MINIMIZER BRACKET: DX 1.33909e-05 2.48604e-06 DU -0.00777115 0.000927908 DUDX -209.695 -107.495 -88.539 PRESSURE: 2016 -4569.26 -115.487 -92.2196 -115.487 -4604.2 27.0853 -92.2196 27.0853 -4216.46 GPRESSURE: 2016 -4557.23 -123.651 -95.2098 -119.414 -4587.38 25.6402 -96.8096 25.7717 -4201.46 ENERGY: 2016 2558.9924 3609.9997 5580.5794 10.2925 -90163.3982 2058.5535 0.0000 0.0000 0.0000 -76344.9805 0.0000 -76344.9805 -76344.9805 0.0000 -4463.3089 -4448.6902 329585.6008 -4463.3089 -4448.6902 LINE MINIMIZER REDUCING GRADIENT FROM 7062.39 TO 7.06239 PRESSURE: 2017 -4563.92 -115.917 -90.3461 -115.917 -4601.54 25.8065 -90.3461 25.8065 -4213.63 GPRESSURE: 2017 -4552.37 -120.16 -91.8903 -116.979 -4584.71 25.4091 -93.1769 24.9179 -4197.83 ENERGY: 2017 2560.1007 3610.5735 5580.4262 10.3025 -90170.9947 2060.7436 0.0000 0.0000 0.0000 -76348.8482 0.0000 -76348.8482 -76348.8482 0.0000 -4459.6945 -4444.9685 329585.6008 -4459.6945 -4444.9685 PRESSURE: 2018 -4560.73 -116.37 -88.3311 -116.37 -4601.03 24.6177 -88.3311 24.6177 -4212.79 GPRESSURE: 2018 -4547.7 -116.735 -88.4559 -114.604 -4582.25 25.2937 -89.4255 24.1451 -4194.47 ENERGY: 2018 2563.6798 3612.0306 5580.3117 10.3455 -90178.7415 2063.1564 0.0000 0.0000 0.0000 -76349.2176 0.0000 -76349.2176 -76349.2176 0.0000 -4458.1836 -4441.4729 329585.6008 -4458.1836 -4441.4729 PRESSURE: 2019 -4560.13 -117.466 -84.2091 -117.466 -4606.34 22.3682 -84.2091 22.3682 -4216.75 GPRESSURE: 2019 -4538.22 -110.207 -81.6264 -110.136 -4577.81 25.262 -81.9413 22.7359 -4188.21 ENERGY: 2019 2578.2726 3617.5902 5580.1971 10.5305 -90194.3683 2068.6856 0.0000 0.0000 0.0000 -76339.0924 0.0000 -76339.0924 -76339.0924 0.0000 -4461.0735 -4434.7438 329585.6008 -4461.0735 -4434.7438 LINE MINIMIZER BRACKET: DX 0.000801337 0.00160267 DU -0.36939 10.1251 DUDX -2629.41 1816.19 10771.3 PRESSURE: 2020 -4561.74 -116.182 -89.1201 -116.182 -4600.94 25.0482 -89.1201 25.0482 -4212.94 GPRESSURE: 2020 -4549.54 -118.089 -89.8055 -115.541 -4583.17 25.2939 -90.9027 24.4107 -4195.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 2561.9561 3611.3437 5580.3527 10.3244 -90175.6403 2062.1669 0.0000 0.0000 0.0000 -76349.4964 0.0000 -76349.4964 -76349.4964 0.0000 -4458.5416 -4442.8487 329585.6008 -4458.5416 -4442.8487 LINE MINIMIZER BRACKET: DX 0.000481776 0.000319561 DU -0.648261 0.278871 DUDX -2629.41 41.2804 1816.19 PRESSURE: 2021 -4561.91 -116.151 -89.2702 -116.151 -4600.96 25.1319 -89.2702 25.1319 -4212.97 GPRESSURE: 2021 -4549.8 -118.291 -90.041 -115.679 -4583.32 25.3119 -91.1566 24.4683 -4196.03 ENERGY: 2021 2561.7304 3611.2523 5580.3594 10.3217 -90175.1653 2062.0209 0.0000 0.0000 0.0000 -76349.4806 0.0000 -76349.4806 -76349.4806 0.0000 -4458.6131 -4443.0478 329585.6008 -4458.6131 -4443.0478 LINE MINIMIZER BRACKET: DX 4.81776e-05 0.000319561 DU -0.0158886 0.278871 DUDX -226.026 41.2804 1816.19 PRESSURE: 2022 -4561.76 -116.175 -89.1355 -116.175 -4600.94 25.0576 -89.1355 25.0576 -4212.94 GPRESSURE: 2022 -4549.56 -118.105 -89.8294 -115.55 -4583.19 25.2968 -90.9289 24.4175 -4195.85 ENERGY: 2022 2561.9331 3611.3344 5580.3534 10.3241 -90175.5906 2062.1523 0.0000 0.0000 0.0000 -76349.4932 0.0000 -76349.4932 -76349.4932 0.0000 -4458.5458 -4442.8659 329585.6008 -4458.5458 -4442.8659 LINE MINIMIZER BRACKET: DX 4.81776e-06 0.000319561 DU -0.00325414 0.278871 DUDX 14.5595 41.2804 1816.19 PRESSURE: 2023 -4561.74 -116.182 -89.1201 -116.182 -4600.94 25.0482 -89.1201 25.0482 -4212.94 GPRESSURE: 2023 -4549.54 -118.089 -89.8055 -115.541 -4583.17 25.2939 -90.9027 24.4107 -4195.84 ENERGY: 2023 2561.9561 3611.3437 5580.3527 10.3244 -90175.6403 2062.1669 0.0000 0.0000 0.0000 -76349.4964 0.0000 -76349.4964 -76349.4964 0.0000 -4458.5416 -4442.8488 329585.6008 -4458.5416 -4442.8488 LINE MINIMIZER REDUCING GRADIENT FROM 7784.45 TO 7.78445 PRESSURE: 2024 -4547.12 -119.389 -90.5838 -119.389 -4586.86 21.4552 -90.5838 21.4552 -4202.43 GPRESSURE: 2024 -4544.2 -118.874 -89.9863 -116.357 -4581.13 23.807 -90.5645 22.7753 -4195.36 ENERGY: 2024 2559.9816 3611.1599 5580.2656 10.2515 -90179.3531 2064.4863 0.0000 0.0000 0.0000 -76353.2082 0.0000 -76353.2082 -76353.2082 0.0000 -4445.4707 -4440.2295 329585.6008 -4445.4707 -4440.2295 PRESSURE: 2025 -4534.89 -122.69 -92.0245 -122.69 -4575.3 17.8305 -92.0245 17.8305 -4193.97 GPRESSURE: 2025 -4539.06 -119.781 -90.1915 -117.285 -4579.53 22.3471 -90.2518 21.1459 -4195.11 ENERGY: 2025 2560.8261 3611.9404 5580.2302 10.2289 -90183.2087 2067.0463 0.0000 0.0000 0.0000 -76352.9369 0.0000 -76352.9369 -76352.9369 0.0000 -4434.7199 -4437.9030 329585.6008 -4434.7199 -4437.9030 LINE MINIMIZER BRACKET: DX 0.000738634 0.000738634 DU -3.71174 0.271324 DUDX -7784.45 -2346.55 3114.4 PRESSURE: 2026 -4541.53 -120.802 -91.2034 -120.802 -4581.59 19.8591 -91.2034 19.8591 -4198.57 GPRESSURE: 2026 -4541.95 -119.251 -90.0641 -116.743 -4580.42 23.1355 -90.4173 22.0341 -4195.28 ENERGY: 2026 2560.0004 3611.3790 5580.2440 10.2355 -90181.0257 2065.5630 0.0000 0.0000 0.0000 -76353.6038 0.0000 -76353.6038 -76353.6038 0.0000 -4440.5657 -4439.2164 329585.6008 -4440.5657 -4439.2164 LINE MINIMIZER BRACKET: DX 0.000319329 0.000419305 DU -0.395652 0.666976 DUDX -2346.55 10.8311 3114.4 PRESSURE: 2027 -4542.06 -120.663 -91.1426 -120.663 -4582.1 20.024 -91.1426 20.024 -4198.92 GPRESSURE: 2027 -4542.16 -119.216 -90.0569 -116.705 -4580.49 23.2074 -90.4324 22.1139 -4195.26 ENERGY: 2027 2559.9748 3611.3490 5580.2457 10.2367 -90180.8476 2065.4533 0.0000 0.0000 0.0000 -76353.5881 0.0000 -76353.5881 -76353.5881 0.0000 -4441.0253 -4439.3038 329585.6008 -4441.0253 -4439.3038 LINE MINIMIZER BRACKET: DX 3.19329e-05 0.000419305 DU -0.0157074 0.666976 DUDX -225.191 10.8311 3114.4 PRESSURE: 2028 -4541.59 -120.786 -91.1921 -120.786 -4581.65 19.8747 -91.1921 19.8747 -4198.62 GPRESSURE: 2028 -4541.97 -119.246 -90.0581 -116.737 -4580.43 23.1418 -90.4141 22.0414 -4195.28 ENERGY: 2028 2559.9976 3611.3759 5580.2441 10.2356 -90181.0116 2065.5520 0.0000 0.0000 0.0000 -76353.6064 0.0000 -76353.6064 -76353.6064 0.0000 -4440.6159 -4439.2295 329585.6008 -4440.6159 -4439.2295 LINE MINIMIZER BRACKET: DX 2.87396e-05 3.19329e-06 DU -0.0182409 0.00253354 DUDX -225.191 -12.7691 10.8311 PRESSURE: 2029 -4541.58 -120.788 -91.1927 -120.788 -4581.64 19.8731 -91.1927 19.8731 -4198.61 GPRESSURE: 2029 -4541.97 -119.246 -90.0581 -116.738 -4580.43 23.1411 -90.414 22.0406 -4195.28 ENERGY: 2029 2559.9979 3611.3762 5580.2441 10.2356 -90181.0133 2065.5531 0.0000 0.0000 0.0000 -76353.6064 0.0000 -76353.6064 -76353.6064 0.0000 -4440.6111 -4439.2285 329585.6008 -4440.6111 -4439.2285 LINE MINIMIZER BRACKET: DX 2.87396e-05 3.19329e-07 DU -0.0182409 1.01372e-05 DUDX -225.191 -12.7691 -10.4091 PRESSURE: 2030 -4541.59 -120.786 -91.1921 -120.786 -4581.65 19.8747 -91.1921 19.8747 -4198.62 GPRESSURE: 2030 -4541.97 -119.245 -90.058 -116.737 -4580.43 23.1418 -90.4141 22.0414 -4195.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 2559.9976 3611.3759 5580.2441 10.2356 -90181.0116 2065.5520 0.0000 0.0000 0.0000 -76353.6064 0.0000 -76353.6064 -76353.6064 0.0000 -4440.6159 -4439.2295 329585.6008 -4440.6159 -4439.2295 LINE MINIMIZER REDUCING GRADIENT FROM 8016.04 TO 8.01604 PRESSURE: 2031 -4533.43 -119.449 -90.3314 -119.449 -4571.17 19.4089 -90.3314 19.4089 -4187.86 GPRESSURE: 2031 -4539.17 -118.067 -89.4421 -115.486 -4576.47 23.0774 -89.546 22.112 -4191.42 ENERGY: 2031 2558.6891 3610.7856 5580.2172 10.1517 -90182.4697 2066.6519 0.0000 0.0000 0.0000 -76355.9742 0.0000 -76355.9742 -76355.9742 0.0000 -4430.8181 -4435.6858 329585.6008 -4430.8181 -4435.6858 PRESSURE: 2032 -4525.88 -118.121 -89.4348 -118.121 -4561.38 18.9139 -89.4348 18.9139 -4177.64 GPRESSURE: 2032 -4536.41 -116.91 -88.7987 -114.256 -4572.65 22.9971 -88.6479 22.162 -4187.63 ENERGY: 2032 2558.1047 3610.4394 5580.2039 10.0838 -90183.9719 2067.8105 0.0000 0.0000 0.0000 -76357.3297 0.0000 -76357.3297 -76357.3297 0.0000 -4421.6297 -4432.2310 329585.6008 -4421.6297 -4432.2310 PRESSURE: 2033 -4512.64 -115.546 -87.5571 -115.546 -4543.44 18.1737 -87.5571 18.1737 -4158.97 GPRESSURE: 2033 -4531.07 -114.71 -87.448 -111.904 -4565.02 23.1202 -86.7761 22.5395 -4180.46 ENERGY: 2033 2559.1047 3610.4789 5580.2181 9.9956 -90187.0559 2070.3079 0.0000 0.0000 0.0000 -76356.9507 0.0000 -76356.9507 -76356.9507 0.0000 -4405.0147 -4425.5182 329585.6008 -4405.0147 -4425.5182 LINE MINIMIZER BRACKET: DX 0.000361017 0.000722033 DU -1.35556 0.379056 DUDX -5166.25 -2316.79 3386.42 PRESSURE: 2034 -4520.27 -117.067 -88.6385 -117.067 -4553.77 18.5656 -88.6385 18.5656 -4169.79 GPRESSURE: 2034 -4534.3 -116.005 -88.2113 -113.287 -4569.5 22.9943 -87.8492 22.2666 -4184.69 ENERGY: 2034 2558.1634 3610.3377 5580.2031 10.0401 -90185.2447 2068.7991 0.0000 0.0000 0.0000 -76357.7013 0.0000 -76357.7013 -76357.7013 0.0000 -4414.6071 -4429.4966 329585.6008 -4414.6071 -4429.4966 LINE MINIMIZER BRACKET: DX 0.000294323 0.00042771 DU -0.371515 0.75057 DUDX -2316.79 6.85063 3386.42 LINE MINIMIZER REDUCING GRADIENT FROM 7736.97 TO 7.73697 PRESSURE: 2035 -4520.79 -119.464 -89.0535 -119.464 -4555.98 20.088 -89.0535 20.088 -4169.55 GPRESSURE: 2035 -4533.72 -118.794 -88.5496 -116.031 -4571.39 23.707 -88.3733 23.093 -4182.51 ENERGY: 2035 2557.7855 3610.0973 5580.1583 10.0051 -90188.0317 2069.9937 0.0000 0.0000 0.0000 -76359.9917 0.0000 -76359.9917 -76359.9917 0.0000 -4415.4415 -4429.2091 329585.6008 -4415.4415 -4429.2091 PRESSURE: 2036 -4521.93 -121.834 -89.4524 -121.834 -4558.8 21.5773 -89.4524 21.5773 -4169.82 GPRESSURE: 2036 -4533.22 -121.555 -88.8779 -118.752 -4573.37 24.3971 -88.8842 23.8978 -4180.38 ENERGY: 2036 2558.0355 3610.0911 5580.1245 9.9795 -90190.8572 2071.2430 0.0000 0.0000 0.0000 -76361.3835 0.0000 -76361.3835 -76361.3835 0.0000 -4416.8515 -4428.9896 329585.6008 -4416.8515 -4428.9896 PRESSURE: 2037 -4525.96 -126.557 -90.1399 -126.557 -4566.48 24.4087 -90.1399 24.4087 -4171.95 GPRESSURE: 2037 -4532.32 -127.082 -89.4646 -124.178 -4577.78 25.6819 -89.8342 25.3963 -4176.34 ENERGY: 2037 2560.4219 3610.7808 5580.0906 9.9568 -90196.6836 2073.9097 0.0000 0.0000 0.0000 -76361.5237 0.0000 -76361.5237 -76361.5237 0.0000 -4421.4635 -4428.8138 329585.6008 -4421.4635 -4428.8138 PRESSURE: 2038 -4541.16 -135.882 -91.468 -135.882 -4588.56 30.3061 -91.468 30.3061 -4182.52 GPRESSURE: 2038 -4531.05 -138.066 -90.7968 -134.928 -4587.04 28.69 -91.8364 28.773 -4169.12 ENERGY: 2038 2572.7744 3614.9687 5580.1572 10.0271 -90208.6853 2079.9489 0.0000 0.0000 0.0000 -76350.8091 0.0000 -76350.8091 -76350.8091 0.0000 -4437.4146 -4429.0691 329585.6008 -4437.4146 -4429.0691 LINE MINIMIZER BRACKET: DX 0.000723015 0.00144603 DU -0.140187 10.7146 DUDX -2697.32 2362.83 12575.1 PRESSURE: 2039 -4523.74 -124.356 -89.858 -124.356 -4562.61 23.1058 -89.858 23.1058 -4170.72 GPRESSURE: 2039 -4532.65 -124.508 -89.2246 -121.651 -4575.68 25.0851 -89.4257 24.7036 -4178.19 ENERGY: 2039 2559.0063 3610.3458 5580.1007 9.9626 -90193.9493 2072.6492 0.0000 0.0000 0.0000 -76361.8847 0.0000 -76361.8847 -76361.8847 0.0000 -4419.0206 -4428.8374 329585.6008 -4419.0206 -4428.8374 LINE MINIMIZER BRACKET: DX 0.000388923 0.000334092 DU -0.501212 0.361025 DUDX -2697.32 21.7172 2362.83 PRESSURE: 2040 -4523.52 -124.115 -89.8078 -124.115 -4562.19 22.9593 -89.8078 22.9593 -4170.58 GPRESSURE: 2040 -4532.7 -124.225 -89.1789 -121.372 -4575.44 25.0229 -89.3612 24.6282 -4178.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 2558.8764 3610.3081 5580.1025 9.9638 -90193.6303 2072.5057 0.0000 0.0000 0.0000 -76361.8737 0.0000 -76361.8737 -76361.8737 0.0000 -4418.7645 -4428.8396 329585.6008 -4418.7645 -4428.8396 LINE MINIMIZER BRACKET: DX 3.88923e-05 0.000334092 DU -0.0109979 0.361025 DUDX -250.46 21.7172 2362.83 PRESSURE: 2041 -4523.73 -124.332 -89.8523 -124.332 -4562.57 23.0932 -89.8523 23.0932 -4170.71 GPRESSURE: 2041 -4532.67 -124.48 -89.2193 -121.623 -4575.66 25.0808 -89.4184 24.6982 -4178.22 ENERGY: 2041 2558.9930 3610.3419 5580.1009 9.9627 -90193.9254 2072.6348 0.0000 0.0000 0.0000 -76361.8921 0.0000 -76361.8921 -76361.8921 0.0000 -4419.0041 -4428.8472 329585.6008 -4419.0041 -4428.8472 LINE MINIMIZER BRACKET: DX 3.5003e-05 3.88923e-06 DU -0.0183986 0.00740072 DUDX -250.46 -5.53543 21.7172 LINE MINIMIZER REDUCING GRADIENT FROM 6512.19 TO 6.51219 PRESSURE: 2042 -4536.29 -121.773 -92.4465 -121.773 -4573.64 20.4503 -92.4465 20.4503 -4184.73 GPRESSURE: 2042 -4534.42 -121.393 -90.5223 -118.459 -4576.22 20.775 -92.5169 20.5574 -4182.81 ENERGY: 2042 2560.4167 3610.0227 5579.9371 9.9446 -90200.5666 2074.7990 0.0000 0.0000 0.0000 -76365.4465 0.0000 -76365.4465 -76365.4465 0.0000 -4431.5557 -4431.1497 329585.6008 -4431.5557 -4431.1497 PRESSURE: 2043 -4550.84 -119.03 -95.0107 -119.03 -4586.71 17.949 -95.0107 17.949 -4200.55 GPRESSURE: 2043 -4536.33 -118.162 -91.8354 -115.159 -4577.02 16.602 -95.6136 16.5357 -4187.62 ENERGY: 2043 2563.9368 3610.4600 5579.8127 9.9631 -90207.3460 2077.1507 0.0000 0.0000 0.0000 -76366.0227 0.0000 -76366.0227 -76366.0227 0.0000 -4446.0344 -4433.6577 329585.6008 -4446.0344 -4433.6577 PRESSURE: 2044 -4585.45 -113.517 -100.119 -113.517 -4618.22 12.9525 -100.119 12.9525 -4237.42 GPRESSURE: 2044 -4540.16 -111.802 -94.5441 -108.64 -4578.71 8.24968 -101.89 8.44224 -4197.74 ENERGY: 2044 2577.2842 3613.6039 5579.6827 10.1104 -90220.9905 2082.4440 0.0000 0.0000 0.0000 -76357.8653 0.0000 -76357.8653 -76357.8653 0.0000 -4480.3638 -4438.8738 329585.6008 -4480.3638 -4438.8738 LINE MINIMIZER BRACKET: DX 0.000773701 0.0015474 DU -0.576235 8.15736 DUDX -2603.05 1316.6 9207.88 PRESSURE: 2045 -4545.93 -119.899 -94.2333 -119.899 -4582.3 18.6992 -94.2333 18.6992 -4195.31 GPRESSURE: 2045 -4535.66 -119.186 -91.4563 -116.202 -4576.72 17.886 -94.6626 17.7749 -4186.06 ENERGY: 2045 2562.5847 3610.2381 5579.8481 9.9532 -90205.1468 2076.3789 0.0000 0.0000 0.0000 -76366.1438 0.0000 -76366.1438 -76366.1438 0.0000 -4441.1791 -4432.8145 329585.6008 -4441.1791 -4432.8145 LINE MINIMIZER BRACKET: DX 0.00052662 0.000247081 DU -0.697291 0.121056 DUDX -2603.05 63.567 1316.6 PRESSURE: 2046 -4544.92 -120.077 -94.0557 -120.077 -4581.38 18.8663 -94.0557 18.8663 -4194.2 GPRESSURE: 2046 -4535.52 -119.394 -91.3638 -116.417 -4576.65 18.1674 -94.448 18.0453 -4185.73 ENERGY: 2046 2562.3242 3610.2008 5579.8562 9.9516 -90204.6782 2076.2170 0.0000 0.0000 0.0000 -76366.1285 0.0000 -76366.1285 -76366.1285 0.0000 -4440.1675 -4432.6346 329585.6008 -4440.1675 -4432.6346 LINE MINIMIZER BRACKET: DX 5.2662e-05 0.000247081 DU -0.0153037 0.121056 DUDX -203.387 63.567 1316.6 PRESSURE: 2047 -4545.84 -119.916 -94.2122 -119.916 -4582.21 18.7086 -94.2122 18.7086 -4195.2 GPRESSURE: 2047 -4535.66 -119.205 -91.4439 -116.222 -4576.71 17.9066 -94.6377 17.7945 -4186.04 ENERGY: 2047 2562.5582 3610.2342 5579.8489 9.9531 -90205.1060 2076.3627 0.0000 0.0000 0.0000 -76366.1489 0.0000 -76366.1489 -76366.1489 0.0000 -4441.0847 -4432.8036 329585.6008 -4441.0847 -4432.8036 LINE MINIMIZER BRACKET: DX 4.73958e-05 5.2662e-06 DU -0.0204935 0.00518978 DUDX -203.387 36.8624 63.567 PRESSURE: 2048 -4545.74 -119.934 -94.2059 -119.934 -4582.13 18.7217 -94.2059 18.7217 -4195.1 GPRESSURE: 2048 -4535.64 -119.226 -91.4449 -116.244 -4576.71 17.9302 -94.627 17.8169 -4186 ENERGY: 2048 2562.5344 3610.2307 5579.8496 9.9529 -90205.0596 2076.3481 0.0000 0.0000 0.0000 -76366.1438 0.0000 -76366.1438 -76366.1438 0.0000 -4440.9884 -4432.7830 329585.6008 -4440.9884 -4432.7830 LINE MINIMIZER BRACKET: DX 4.73958e-06 5.2662e-06 DU -0.00515923 0.00518978 DUDX 12.8894 36.8624 63.567 PRESSURE: 2049 -4545.84 -119.916 -94.2122 -119.916 -4582.21 18.7086 -94.2122 18.7086 -4195.2 GPRESSURE: 2049 -4535.66 -119.205 -91.4439 -116.222 -4576.71 17.9066 -94.6377 17.7945 -4186.04 ENERGY: 2049 2562.5582 3610.2342 5579.8489 9.9531 -90205.1060 2076.3627 0.0000 0.0000 0.0000 -76366.1490 0.0000 -76366.1490 -76366.1490 0.0000 -4441.0847 -4432.8037 329585.6008 -4441.0847 -4432.8037 LINE MINIMIZER REDUCING GRADIENT FROM 6716.84 TO 6.71684 PRESSURE: 2050 -4549.46 -118.158 -95.0062 -118.158 -4586.12 21.9693 -95.0062 21.9693 -4186.23 GPRESSURE: 2050 -4538.31 -117.444 -93.8025 -114.935 -4577.47 22.2931 -96.6455 21.0713 -4179.82 TIMING: 2050 CPU: 20.5876, 0.00978534/step Wall: 20.5876, 0.00978534/step, 0.00530039 hours remaining, 3646.347656 MB of memory 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 2562.2494 3608.6596 5579.5594 10.0160 -90208.0344 2077.7723 0.0000 0.0000 0.0000 -76369.7777 0.0000 -76369.7777 -76369.7777 0.0000 -4440.6037 -4431.8683 329585.6008 -4440.6037 -4431.8683 PRESSURE: 2051 -4554.94 -116.275 -95.6835 -116.275 -4592.11 25.1424 -95.6835 25.1424 -4179.07 GPRESSURE: 2051 -4541.01 -115.619 -96.0841 -113.578 -4578.53 26.6241 -98.5693 24.2733 -4173.87 ENERGY: 2051 2563.7761 3607.7798 5579.3044 10.1192 -90211.0916 2079.3691 0.0000 0.0000 0.0000 -76370.7430 0.0000 -76370.7430 -76370.7430 0.0000 -4442.0398 -4431.1359 329585.6008 -4442.0398 -4431.1359 PRESSURE: 2052 -4571.66 -112.433 -96.9904 -112.433 -4609.76 31.7238 -96.9904 31.7238 -4169.92 GPRESSURE: 2052 -4546.64 -112.058 -100.723 -110.972 -4581.07 35.6089 -102.484 30.9664 -4162.47 ENERGY: 2052 2572.3595 3608.1014 5578.8980 10.4461 -90217.4294 2083.1509 0.0000 0.0000 0.0000 -76364.4735 0.0000 -76364.4735 -76364.4735 0.0000 -4450.4463 -4430.0603 329585.6008 -4450.4463 -4430.0603 LINE MINIMIZER BRACKET: DX 0.000742731 0.00148546 DU -0.965292 6.26951 DUDX -3071.76 583.612 7948.35 PRESSURE: 2053 -4553.95 -116.564 -95.5737 -116.564 -4591.07 24.6351 -95.5737 24.6351 -4180.06 GPRESSURE: 2053 -4540.57 -115.896 -95.7233 -113.781 -4578.37 25.9363 -98.2642 23.7599 -4174.77 ENERGY: 2053 2563.4192 3607.8707 5579.3416 10.1006 -90210.6111 2079.1091 0.0000 0.0000 0.0000 -76370.7698 0.0000 -76370.7698 -76370.7698 0.0000 -4441.6939 -4431.2378 329585.6008 -4441.6939 -4431.2378 LINE MINIMIZER BRACKET: DX 0.000627647 0.000115084 DU -0.992053 0.0267613 DUDX -3071.76 16.3993 583.612 PRESSURE: 2054 -4553.47 -116.718 -95.5322 -116.718 -4590.53 24.361 -95.5322 24.361 -4180.67 GPRESSURE: 2054 -4540.37 -116.043 -95.5459 -113.889 -4578.29 25.5617 -98.116 23.4847 -4175.32 ENERGY: 2054 2563.2432 3607.9272 5579.3623 10.0908 -90210.3769 2078.9693 0.0000 0.0000 0.0000 -76370.7839 0.0000 -76370.7839 -76370.7839 0.0000 -4441.5558 -4431.3278 329585.6008 -4441.5558 -4431.3278 LINE MINIMIZER BRACKET: DX 0.000564882 6.27647e-05 DU -1.00621 0.0141585 DUDX -3071.76 -293.037 16.3993 PRESSURE: 2055 -4553.61 -116.677 -95.5429 -116.677 -4590.67 24.4347 -95.5429 24.4347 -4180.49 GPRESSURE: 2055 -4540.43 -116.004 -95.5951 -113.861 -4578.31 25.664 -98.1568 23.558 -4175.16 ENERGY: 2055 2563.2916 3607.9108 5579.3564 10.0936 -90210.4414 2079.0087 0.0000 0.0000 0.0000 -76370.7804 0.0000 -76370.7804 -76370.7804 0.0000 -4441.5917 -4431.2999 329585.6008 -4441.5917 -4431.2999 LINE MINIMIZER BRACKET: DX 0.000564882 1.77321e-05 DU -1.00621 0.00358732 DUDX -3071.76 -293.037 -205.677 PRESSURE: 2056 -4553.47 -116.718 -95.5322 -116.718 -4590.53 24.361 -95.5322 24.361 -4180.67 GPRESSURE: 2056 -4540.37 -116.043 -95.5459 -113.889 -4578.29 25.5617 -98.116 23.4847 -4175.32 ENERGY: 2056 2563.2432 3607.9272 5579.3623 10.0908 -90210.3769 2078.9693 0.0000 0.0000 0.0000 -76370.7840 0.0000 -76370.7840 -76370.7840 0.0000 -4441.5558 -4431.3278 329585.6008 -4441.5558 -4431.3278 LINE MINIMIZER REDUCING GRADIENT FROM 8355.57 TO 8.35557 PRESSURE: 2057 -4551.36 -117.3 -89.7643 -117.3 -4592.87 25.3565 -89.7643 25.3565 -4189.8 GPRESSURE: 2057 -4542.24 -118.142 -91.8952 -116.374 -4580.72 27.1771 -93.8481 24.2638 -4182.91 ENERGY: 2057 2561.2432 3607.0473 5579.0115 10.2094 -90212.4509 2080.4207 0.0000 0.0000 0.0000 -76374.5187 0.0000 -76374.5187 -76374.5187 0.0000 -4444.6787 -4435.2866 329585.6008 -4444.6787 -4435.2866 PRESSURE: 2058 -4551.71 -117.892 -83.9545 -117.892 -4597.65 26.5494 -83.9545 26.5494 -4201.17 GPRESSURE: 2058 -4544.38 -120.266 -88.2425 -118.888 -4583.46 28.9728 -89.5993 25.1934 -4190.88 ENERGY: 2058 2561.8901 3607.0419 5578.7076 10.3684 -90214.7090 2082.0944 0.0000 0.0000 0.0000 -76374.6065 0.0000 -76374.6065 -76374.6065 0.0000 -4450.1771 -4439.5746 329585.6008 -4450.1771 -4439.5746 PRESSURE: 2059 -4559.24 -118.932 -72.1861 -118.932 -4614.05 29.0094 -72.1861 29.0094 -4230.15 GPRESSURE: 2059 -4548.97 -124.405 -80.9275 -123.828 -4589.48 32.5966 -81.13 27.0491 -4207.5 ENERGY: 2059 2571.1678 3609.6652 5578.2408 10.8071 -90219.3907 2086.1433 0.0000 0.0000 0.0000 -76363.3666 0.0000 -76363.3666 -76363.3666 0.0000 -4467.8153 -4448.6501 329585.6008 -4467.8153 -4448.6501 LINE MINIMIZER BRACKET: DX 0.000672764 0.00134553 DU -0.0878123 11.2399 DUDX -2812.12 2756.26 14001.5 PRESSURE: 2060 -4551.21 -117.615 -86.7612 -117.615 -4595.06 25.9937 -86.7612 25.9937 -4195.46 GPRESSURE: 2060 -4543.3 -119.257 -90.0155 -117.69 -4582.11 28.1308 -91.6529 24.7669 -4187.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 2561.2506 3606.9352 5578.8468 10.2875 -90213.5991 2081.2672 0.0000 0.0000 0.0000 -76375.0118 0.0000 -76375.0118 -76375.0118 0.0000 -4447.2460 -4437.4775 329585.6008 -4447.2460 -4437.4775 LINE MINIMIZER BRACKET: DX 0.000351591 0.000321173 DU -0.493039 0.405227 DUDX -2812.12 94.6378 2756.26 PRESSURE: 2061 -4551.23 -117.58 -87.0583 -117.58 -4594.82 25.9299 -87.0583 25.9299 -4194.88 GPRESSURE: 2061 -4543.22 -119.141 -90.1999 -117.554 -4581.97 28.0353 -91.8698 24.7171 -4186.63 ENERGY: 2061 2561.2173 3606.9357 5578.8627 10.2792 -90213.4976 2081.1798 0.0000 0.0000 0.0000 -76375.0229 0.0000 -76375.0229 -76375.0229 0.0000 -4446.9783 -4437.2727 329585.6008 -4446.9783 -4437.2727 LINE MINIMIZER BRACKET: DX 0.000316432 3.51591e-05 DU -0.504216 0.011177 DUDX -2812.12 -196.526 94.6378 PRESSURE: 2062 -4551.23 -117.588 -87.0009 -117.588 -4594.87 25.9394 -87.0009 25.9394 -4194.99 GPRESSURE: 2062 -4543.24 -119.165 -90.1645 -117.582 -4582 28.0508 -91.8274 24.7242 -4186.7 ENERGY: 2062 2561.2231 3606.9354 5578.8597 10.2808 -90213.5189 2081.1964 0.0000 0.0000 0.0000 -76375.0236 0.0000 -76375.0236 -76375.0236 0.0000 -4447.0314 -4437.3141 329585.6008 -4447.0314 -4437.3141 LINE MINIMIZER BRACKET: DX 6.71594e-06 2.84432e-05 DU -0.000667134 0.0118441 DUDX -196.526 -140.928 94.6378 PRESSURE: 2063 -4551.24 -117.587 -86.9753 -117.587 -4594.9 25.9492 -86.9753 25.9492 -4195.06 GPRESSURE: 2063 -4543.26 -119.172 -90.1506 -117.591 -4582.02 28.0635 -91.8096 24.7327 -4186.75 ENERGY: 2063 2561.2263 3606.9353 5578.8580 10.2816 -90213.5362 2081.2053 0.0000 0.0000 0.0000 -76375.0296 0.0000 -76375.0296 -76375.0296 0.0000 -4447.0666 -4437.3431 329585.6008 -4447.0666 -4437.3431 LINE MINIMIZER BRACKET: DX 3.59603e-06 2.48472e-05 DU -0.00599294 0.0178371 DUDX -140.928 -111.163 94.6378 PRESSURE: 2064 -4551.24 -117.59 -86.951 -117.59 -4594.91 25.9573 -86.951 25.9573 -4195.1 GPRESSURE: 2064 -4543.27 -119.181 -90.1339 -117.601 -4582.02 28.074 -91.791 24.7395 -4186.78 ENERGY: 2064 2561.2286 3606.9352 5578.8569 10.2822 -90213.5414 2081.2115 0.0000 0.0000 0.0000 -76375.0270 0.0000 -76375.0270 -76375.0270 0.0000 -4447.0832 -4437.3555 329585.6008 -4447.0832 -4437.3555 LINE MINIMIZER BRACKET: DX 3.59603e-06 2.48472e-06 DU -0.00599294 0.00261236 DUDX -140.928 -111.163 -90.5778 PRESSURE: 2065 -4551.24 -117.587 -86.9753 -117.587 -4594.9 25.9492 -86.9753 25.9492 -4195.06 GPRESSURE: 2065 -4543.26 -119.172 -90.1506 -117.591 -4582.02 28.0635 -91.8096 24.7327 -4186.75 ENERGY: 2065 2561.2263 3606.9353 5578.8580 10.2816 -90213.5362 2081.2053 0.0000 0.0000 0.0000 -76375.0296 0.0000 -76375.0296 -76375.0296 0.0000 -4447.0666 -4437.3431 329585.6008 -4447.0666 -4437.3431 LINE MINIMIZER REDUCING GRADIENT FROM 7522.96 TO 7.52296 PRESSURE: 2066 -4547.26 -114.011 -84.1215 -114.011 -4591.09 23.8113 -84.1215 23.8113 -4191.6 GPRESSURE: 2066 -4539.92 -116.075 -86.3079 -114.937 -4576.42 24.1286 -88.1 21.2832 -4180.49 ENERGY: 2066 2561.6829 3607.0046 5578.5936 10.2903 -90218.9173 2082.6740 0.0000 0.0000 0.0000 -76378.6718 0.0000 -76378.6718 -76378.6718 0.0000 -4443.3162 -4432.2779 329585.6008 -4443.3162 -4432.2779 PRESSURE: 2067 -4545.41 -110.433 -81.2362 -110.433 -4589.39 21.7908 -81.2362 21.7908 -4189.81 GPRESSURE: 2067 -4536.67 -112.992 -82.4511 -112.296 -4570.94 20.2911 -84.37 17.9238 -4174.14 ENERGY: 2067 2564.4446 3607.8830 5578.3662 10.3271 -90224.2683 2084.3478 0.0000 0.0000 0.0000 -76378.8994 0.0000 -76378.8994 -76378.8994 0.0000 -4441.5380 -4427.2475 329585.6008 -4441.5380 -4427.2475 PRESSURE: 2068 -4548.22 -103.367 -75.2741 -103.367 -4592.67 18.083 -75.2741 18.083 -4192.3 GPRESSURE: 2068 -4530.59 -106.99 -74.5839 -107.13 -4560.6 12.9135 -76.7571 11.4786 -4162.18 ENERGY: 2068 2576.8905 3612.0686 5578.0230 10.4848 -90235.3288 2088.3392 0.0000 0.0000 0.0000 -76369.5227 0.0000 -76369.5227 -76369.5227 0.0000 -4444.3969 -4417.7886 329585.6008 -4444.3969 -4417.7886 LINE MINIMIZER BRACKET: DX 0.000692232 0.00138446 DU -0.227604 9.37671 DUDX -2761.45 2008.23 11596 PRESSURE: 2069 -4545.94 -111.95 -82.4666 -111.95 -4589.84 22.6484 -82.4666 22.6484 -4190.38 GPRESSURE: 2069 -4538.05 -114.293 -84.0962 -113.407 -4573.26 21.9306 -85.9574 19.3599 -4176.88 ENERGY: 2069 2562.9757 3607.4065 5578.4593 10.3079 -90221.9668 2083.6031 0.0000 0.0000 0.0000 -76379.2143 0.0000 -76379.2143 -76379.2143 0.0000 -4442.0537 -4429.3969 329585.6008 -4442.0537 -4429.3969 LINE MINIMIZER BRACKET: DX 0.000394811 0.000297421 DU -0.542511 0.314906 DUDX -2761.45 -42.4592 2008.23 PRESSURE: 2070 -4545.91 -111.798 -82.3298 -111.798 -4589.78 22.5646 -82.3298 22.5646 -4190.33 GPRESSURE: 2070 -4537.95 -114.163 -83.9172 -113.294 -4573.03 21.7695 -85.7855 19.2188 -4176.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 2563.1034 3607.4474 5578.4497 10.3096 -90222.2152 2083.6759 0.0000 0.0000 0.0000 -76379.2293 0.0000 -76379.2293 -76379.2293 0.0000 -4442.0068 -4429.2023 329585.6008 -4442.0068 -4429.2023 LINE MINIMIZER BRACKET: DX 2.97421e-05 0.000267679 DU -0.0149314 0.329838 DUDX -42.4592 162.464 2008.23 PRESSURE: 2071 -4545.91 -111.816 -82.349 -111.816 -4589.79 22.5711 -82.349 22.5711 -4190.34 GPRESSURE: 2071 -4537.96 -114.179 -83.9413 -113.308 -4573.06 21.7855 -85.8089 19.2325 -4176.66 ENERGY: 2071 2563.0876 3607.4423 5578.4509 10.3094 -90222.1863 2083.6669 0.0000 0.0000 0.0000 -76379.2292 0.0000 -76379.2292 -76379.2292 0.0000 -4442.0140 -4429.2277 329585.6008 -4442.0140 -4429.2277 LINE MINIMIZER BRACKET: DX 3.63586e-06 0.000267679 DU -6.89591e-05 0.329838 DUDX 137.39 162.464 2008.23 PRESSURE: 2072 -4545.91 -111.798 -82.3298 -111.798 -4589.78 22.5646 -82.3298 22.5646 -4190.33 GPRESSURE: 2072 -4537.95 -114.163 -83.9172 -113.294 -4573.03 21.7695 -85.7855 19.2188 -4176.63 ENERGY: 2072 2563.1034 3607.4474 5578.4497 10.3096 -90222.2152 2083.6759 0.0000 0.0000 0.0000 -76379.2293 0.0000 -76379.2293 -76379.2293 0.0000 -4442.0068 -4429.2023 329585.6008 -4442.0068 -4429.2023 LINE MINIMIZER REDUCING GRADIENT FROM 6853.45 TO 6.85345 PRESSURE: 2073 -4548.06 -111.058 -81.9993 -111.058 -4591.58 24.1179 -81.9993 24.1179 -4189.27 GPRESSURE: 2073 -4538.91 -112.804 -82.5356 -111.709 -4575.64 23.0952 -83.3385 20.1949 -4177.16 ENERGY: 2073 2563.4743 3609.1634 5578.2729 10.2573 -90229.4963 2085.6619 0.0000 0.0000 0.0000 -76382.6664 0.0000 -76382.6664 -76382.6664 0.0000 -4442.9699 -4430.5692 329585.6008 -4442.9699 -4430.5692 PRESSURE: 2074 -4552.36 -110.235 -81.4876 -110.235 -4595.35 25.8941 -81.4876 25.8941 -4190.05 GPRESSURE: 2074 -4540.05 -111.355 -80.9958 -110.028 -4578.42 24.6387 -80.7364 21.382 -4177.9 ENERGY: 2074 2565.6788 3611.5657 5578.1255 10.2297 -90236.9170 2087.8246 0.0000 0.0000 0.0000 -76383.4928 0.0000 -76383.4928 -76383.4928 0.0000 -4445.9210 -4432.1235 329585.6008 -4445.9210 -4432.1235 PRESSURE: 2075 -4566.79 -108.569 -80.394 -108.569 -4609.07 29.4902 -80.394 29.4902 -4196.71 GPRESSURE: 2075 -4542.32 -108.435 -77.9448 -106.621 -4584.7 27.7691 -75.5333 23.7625 -4179.61 ENERGY: 2075 2575.6125 3618.4335 5577.9195 10.2478 -90251.9741 2092.7045 0.0000 0.0000 0.0000 -76377.0564 0.0000 -76377.0564 -76377.0564 0.0000 -4457.5257 -4435.5453 329585.6008 -4457.5257 -4435.5453 LINE MINIMIZER BRACKET: DX 0.00070079 0.00140158 DU -0.826451 6.43641 DUDX -3050.88 764.782 8462.47 PRESSURE: 2076 -4551.45 -110.384 -81.5879 -110.384 -4594.51 25.5473 -81.5879 25.5473 -4189.8 GPRESSURE: 2076 -4539.92 -111.628 -81.2963 -110.346 -4577.91 24.3359 -81.2439 21.1504 -4177.79 ENERGY: 2076 2565.1001 3611.0389 5578.1522 10.2332 -90235.5052 2087.3850 0.0000 0.0000 0.0000 -76383.5959 0.0000 -76383.5959 -76383.5959 0.0000 -4445.2528 -4431.8723 329585.6008 -4445.2528 -4431.8723 LINE MINIMIZER BRACKET: DX 0.000562949 0.000137841 DU -0.929495 0.103044 DUDX -3050.88 12.6612 764.782 PRESSURE: 2077 -4551.05 -110.443 -81.6552 -110.443 -4594.16 25.4039 -81.6552 25.4039 -4189.7 GPRESSURE: 2077 -4539.8 -111.737 -81.4453 -110.474 -4577.69 24.2114 -81.4787 21.0546 -4177.72 ENERGY: 2077 2564.8842 3610.8314 5578.1634 10.2349 -90234.9030 2087.2075 0.0000 0.0000 0.0000 -76383.5817 0.0000 -76383.5817 -76383.5817 0.0000 -4444.9701 -4431.7389 329585.6008 -4444.9701 -4431.7389 LINE MINIMIZER BRACKET: DX 5.62949e-05 0.000137841 DU -0.014197 0.103044 DUDX -294.155 12.6612 764.782 PRESSURE: 2078 -4551.41 -110.387 -81.5964 -110.387 -4594.47 25.5332 -81.5964 25.5332 -4189.79 GPRESSURE: 2078 -4539.9 -111.636 -81.3129 -110.356 -4577.89 24.3237 -81.2687 21.1407 -4177.78 ENERGY: 2078 2565.0780 3611.0179 5578.1533 10.2333 -90235.4432 2087.3672 0.0000 0.0000 0.0000 -76383.5935 0.0000 -76383.5935 -76383.5935 0.0000 -4445.2219 -4431.8569 329585.6008 -4445.2219 -4431.8569 LINE MINIMIZER BRACKET: DX 5.62949e-06 0.000137841 DU -0.00237231 0.103044 DUDX -18.0002 12.6612 764.782 PRESSURE: 2079 -4551.45 -110.384 -81.5884 -110.384 -4594.5 25.546 -81.5884 25.546 -4189.8 GPRESSURE: 2079 -4539.92 -111.629 -81.2975 -110.348 -4577.91 24.3347 -81.2461 21.1495 -4177.79 ENERGY: 2079 2565.0979 3611.0368 5578.1523 10.2332 -90235.4993 2087.3832 0.0000 0.0000 0.0000 -76383.5960 0.0000 -76383.5960 -76383.5960 0.0000 -4445.2500 -4431.8711 329585.6008 -4445.2500 -4431.8711 LINE MINIMIZER BRACKET: DX 5.06654e-06 5.62949e-07 DU -0.00247886 0.000106554 DUDX -18.0002 9.59171 12.6612 PRESSURE: 2080 -4551.45 -110.386 -81.5885 -110.386 -4594.5 25.5451 -81.5885 25.5451 -4189.8 GPRESSURE: 2080 -4539.92 -111.631 -81.2985 -110.349 -4577.91 24.3339 -81.2477 21.1491 -4177.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 2565.0959 3611.0349 5578.1524 10.2332 -90235.4945 2087.3816 0.0000 0.0000 0.0000 -76383.5965 0.0000 -76383.5965 -76383.5965 0.0000 -4445.2482 -4431.8706 329585.6008 -4445.2482 -4431.8706 LINE MINIMIZER BRACKET: DX 4.55989e-06 5.06654e-07 DU -0.00302095 0.000542089 DUDX -18.0002 6.82736 9.59171 LINE MINIMIZER REDUCING GRADIENT FROM 7386.68 TO 7.38668 PRESSURE: 2081 -4542.74 -107.87 -77.1191 -107.87 -4577.54 22.6195 -77.1191 22.6195 -4193.21 GPRESSURE: 2081 -4536.86 -108.116 -78.6395 -106.953 -4570.56 23.3555 -77.424 19.3414 -4188.98 ENERGY: 2081 2563.0787 3612.4705 5578.0522 10.1845 -90240.0890 2089.4942 0.0000 0.0000 0.0000 -76386.8089 0.0000 -76386.8089 -76386.8089 0.0000 -4437.8287 -4432.1343 329585.6008 -4437.8287 -4432.1343 PRESSURE: 2082 -4536.31 -105.421 -72.5266 -105.421 -4562.7 19.697 -72.5266 19.697 -4198.46 GPRESSURE: 2082 -4534.1 -104.673 -75.8756 -103.616 -4563.45 22.3802 -73.4915 17.539 -4200.37 ENERGY: 2082 2563.5977 3614.6886 5577.9824 10.1655 -90244.7683 2091.7826 0.0000 0.0000 0.0000 -76386.5515 0.0000 -76386.5515 -76386.5515 0.0000 -4432.4898 -4432.6388 329585.6008 -4432.4898 -4432.6388 LINE MINIMIZER BRACKET: DX 0.00067191 0.00067191 DU -3.21236 0.257379 DUDX -7386.68 -2234.13 2928.77 PRESSURE: 2083 -4539.7 -106.81 -75.1953 -106.81 -4570.88 21.3941 -75.1953 21.3941 -4195.2 GPRESSURE: 2083 -4535.64 -106.633 -77.4944 -105.515 -4567.43 22.9606 -75.7791 18.5955 -4193.8 ENERGY: 2083 2562.9899 3613.3215 5578.0187 10.1728 -90242.0476 2090.4491 0.0000 0.0000 0.0000 -76387.0956 0.0000 -76387.0956 -76387.0956 0.0000 -4435.2627 -4432.2878 329585.6008 -4435.2627 -4432.2878 LINE MINIMIZER BRACKET: DX 0.000286784 0.000385126 DU -0.286743 0.544121 DUDX -2234.13 -32.099 2928.77 PRESSURE: 2084 -4539.35 -106.671 -74.9375 -106.671 -4570.04 21.2364 -74.9375 21.2364 -4195.53 GPRESSURE: 2084 -4535.49 -106.437 -77.3419 -105.326 -4567.03 22.9146 -75.56 18.5009 -4194.48 ENERGY: 2084 2563.0132 3613.4466 5578.0147 10.1716 -90242.3319 2090.5798 0.0000 0.0000 0.0000 -76387.1061 0.0000 -76387.1061 -76387.1061 0.0000 -4434.9706 -4432.3356 329585.6008 -4434.9706 -4432.3356 LINE MINIMIZER BRACKET: DX 3.85126e-05 0.000346614 DU -0.0105235 0.554645 DUDX -32.099 263.751 2928.77 PRESSURE: 2085 -4539.44 -106.702 -74.9988 -106.702 -4570.23 21.2711 -74.9988 21.2711 -4195.46 GPRESSURE: 2085 -4535.53 -106.482 -77.378 -105.37 -4567.12 22.9218 -75.6121 18.5194 -4194.32 ENERGY: 2085 2563.0067 3613.4156 5578.0156 10.1719 -90242.2647 2090.5476 0.0000 0.0000 0.0000 -76387.1073 0.0000 -76387.1073 -76387.1073 0.0000 -4435.0448 -4432.3270 329585.6008 -4435.0448 -4432.3270 LINE MINIMIZER BRACKET: DX 2.90547e-05 9.45788e-06 DU -0.0116403 0.00111682 DUDX -32.099 191.052 263.751 PRESSURE: 2086 -4539.48 -106.719 -75.0273 -106.719 -4570.35 21.2925 -75.0273 21.2925 -4195.42 GPRESSURE: 2086 -4535.55 -106.507 -77.3933 -105.393 -4567.18 22.9299 -75.6359 18.5331 -4194.24 ENERGY: 2086 2563.0036 3613.4003 5578.0161 10.1720 -90242.2328 2090.5317 0.0000 0.0000 0.0000 -76387.1090 0.0000 -76387.1090 -76387.1090 0.0000 -4435.0834 -4432.3242 329585.6008 -4435.0834 -4432.3242 LINE MINIMIZER BRACKET: DX 2.43639e-05 4.6908e-06 DU -0.013387 0.00174668 DUDX -32.099 155.02 191.052 PRESSURE: 2087 -4539.51 -106.73 -75.046 -106.73 -4570.41 21.3029 -75.046 21.3029 -4195.4 GPRESSURE: 2087 -4535.56 -106.521 -77.4047 -105.407 -4567.21 22.9324 -75.6516 18.5393 -4194.2 ENERGY: 2087 2563.0020 3613.3916 5578.0164 10.1721 -90242.2166 2090.5226 0.0000 0.0000 0.0000 -76387.1119 0.0000 -76387.1119 -76387.1119 0.0000 -4435.1079 -4432.3251 329585.6008 -4435.1079 -4432.3251 LINE MINIMIZER BRACKET: DX 2.16833e-05 2.68063e-06 DU -0.0162783 0.00289129 DUDX -32.099 134.454 155.02 PRESSURE: 2088 -4539.53 -106.739 -75.0622 -106.739 -4570.46 21.3147 -75.0622 21.3147 -4195.39 GPRESSURE: 2088 -4535.57 -106.533 -77.415 -105.419 -4567.23 22.9378 -75.6656 18.5477 -4194.16 ENERGY: 2088 2563.0006 3613.3845 5578.0167 10.1722 -90242.2006 2090.5152 0.0000 0.0000 0.0000 -76387.1113 0.0000 -76387.1113 -76387.1113 0.0000 -4435.1243 -4432.3226 329585.6008 -4435.1243 -4432.3226 LINE MINIMIZER BRACKET: DX 2.16833e-06 2.68063e-06 DU -0.000591051 0.00289129 DUDX 117.794 134.454 155.02 PRESSURE: 2089 -4539.51 -106.73 -75.046 -106.73 -4570.41 21.3029 -75.046 21.3029 -4195.4 GPRESSURE: 2089 -4535.56 -106.521 -77.4047 -105.407 -4567.21 22.9324 -75.6516 18.5393 -4194.2 ENERGY: 2089 2563.0020 3613.3916 5578.0164 10.1721 -90242.2166 2090.5226 0.0000 0.0000 0.0000 -76387.1119 0.0000 -76387.1119 -76387.1119 0.0000 -4435.1079 -4432.3251 329585.6008 -4435.1079 -4432.3251 LINE MINIMIZER REDUCING GRADIENT FROM 7584.54 TO 7.58454 PRESSURE: 2090 -4532.67 -108.377 -75.6442 -108.377 -4567.76 20.1351 -75.6442 20.1351 -4187.86 GPRESSURE: 2090 -4533.89 -107.808 -78.6244 -106.926 -4570.64 22.6092 -77.0805 18.2208 -4191.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 2561.3569 3613.5052 5577.9536 10.1569 -90243.5145 2091.3582 0.0000 0.0000 0.0000 -76389.1836 0.0000 -76389.1836 -76389.1836 0.0000 -4429.4278 -4431.9152 329585.6008 -4429.4278 -4431.9152 PRESSURE: 2091 -4526.42 -110 -76.2488 -110 -4565.57 19.0251 -76.2488 19.0251 -4180.86 GPRESSURE: 2091 -4532.3 -109.066 -79.8491 -108.413 -4574.03 22.3508 -78.5221 17.9606 -4188.36 ENERGY: 2091 2560.2427 3613.8187 5577.8980 10.1465 -90244.8462 2092.2377 0.0000 0.0000 0.0000 -76390.5026 0.0000 -76390.5026 -76390.5026 0.0000 -4424.2831 -4431.5619 329585.6008 -4424.2831 -4431.5619 PRESSURE: 2092 -4515.32 -113.225 -77.5123 -113.225 -4562.84 16.8393 -77.5123 16.8393 -4168.32 GPRESSURE: 2092 -4528.99 -111.563 -82.3648 -111.357 -4580.99 21.8702 -81.4683 17.4919 -4182.77 ENERGY: 2092 2559.6088 3615.0455 5577.8089 10.1402 -90247.5233 2094.1314 0.0000 0.0000 0.0000 -76390.7886 0.0000 -76390.7886 -76390.7886 0.0000 -4415.4936 -4430.9156 329585.6008 -4415.4936 -4430.9156 PRESSURE: 2093 -4499.54 -119.641 -79.8679 -119.641 -4563.94 12.5316 -79.8679 12.5316 -4149.35 GPRESSURE: 2093 -4522.72 -116.486 -87.2485 -117.124 -4595.52 21.0508 -87.1986 16.7168 -4172.42 ENERGY: 2093 2564.7492 3619.8999 5577.7182 10.1847 -90253.2576 2098.4832 0.0000 0.0000 0.0000 -76382.2224 0.0000 -76382.2224 -76382.2224 0.0000 -4404.2746 -4430.2197 329585.6008 -4404.2746 -4430.2197 LINE MINIMIZER BRACKET: DX 0.0006503 0.0013006 DU -0.285978 8.56616 DUDX -2894.26 1813.2 11310.1 PRESSURE: 2094 -4519.51 -111.949 -76.9741 -111.949 -4563.64 17.7251 -76.9741 17.7251 -4173.14 GPRESSURE: 2094 -4530.29 -110.58 -81.3226 -110.195 -4578.13 22.0657 -80.2497 17.685 -4185 ENERGY: 2094 2559.6080 3614.4556 5577.8413 10.1404 -90246.4212 2093.3475 0.0000 0.0000 0.0000 -76391.0284 0.0000 -76391.0284 -76391.0284 0.0000 -4418.7639 -4431.1391 329585.6008 -4418.7639 -4431.1391 LINE MINIMIZER BRACKET: DX 0.000388617 0.000261683 DU -0.525828 0.23985 DUDX -2894.26 -83.5752 1813.2 PRESSURE: 2095 -4519.07 -112.079 -77.0309 -112.079 -4563.54 17.6247 -77.0309 17.6247 -4172.63 GPRESSURE: 2095 -4530.15 -110.68 -81.4306 -110.314 -4578.41 22.0342 -80.3744 17.6537 -4184.76 ENERGY: 2095 2559.5925 3614.5088 5577.8378 10.1403 -90246.5245 2093.4245 0.0000 0.0000 0.0000 -76391.0206 0.0000 -76391.0206 -76391.0206 0.0000 -4418.4143 -4431.1086 329585.6008 -4418.4143 -4431.1086 LINE MINIMIZER BRACKET: DX 0.000388617 2.61683e-05 DU -0.525828 0.00784924 DUDX -2894.26 -83.5752 105.931 PRESSURE: 2096 -4519.46 -111.96 -76.9822 -111.96 -4563.63 17.7162 -76.9822 17.7162 -4173.08 GPRESSURE: 2096 -4530.27 -110.588 -81.3366 -110.206 -4578.16 22.0643 -80.2653 17.6832 -4184.97 ENERGY: 2096 2559.6061 3614.4614 5577.8409 10.1404 -90246.4293 2093.3558 0.0000 0.0000 0.0000 -76391.0246 0.0000 -76391.0246 -76391.0246 0.0000 -4418.7219 -4431.1322 329585.6008 -4418.7219 -4431.1322 LINE MINIMIZER BRACKET: DX 0.000388617 2.85119e-06 DU -0.525828 0.00376777 DUDX -2894.26 -83.5752 -62.9191 PRESSURE: 2097 -4519.51 -111.949 -76.9741 -111.949 -4563.64 17.7251 -76.9741 17.7251 -4173.14 GPRESSURE: 2097 -4530.29 -110.58 -81.3226 -110.195 -4578.13 22.0657 -80.2497 17.685 -4185 ENERGY: 2097 2559.6080 3614.4556 5577.8413 10.1404 -90246.4212 2093.3475 0.0000 0.0000 0.0000 -76391.0284 0.0000 -76391.0284 -76391.0284 0.0000 -4418.7639 -4431.1391 329585.6008 -4418.7639 -4431.1391 LINE MINIMIZER REDUCING GRADIENT FROM 6423.91 TO 6.42391 PRESSURE: 2098 -4519.37 -109.726 -78.839 -109.726 -4559.76 18.8143 -78.839 18.8143 -4177.92 GPRESSURE: 2098 -4530.03 -108.056 -81.0225 -107.432 -4573.48 22.3062 -80.7536 19.9672 -4182.4 ENERGY: 2098 2559.3313 3614.5964 5577.6352 10.1110 -90250.3623 2094.3507 0.0000 0.0000 0.0000 -76394.3378 0.0000 -76394.3378 -76394.3378 0.0000 -4419.0162 -4428.6373 329585.6008 -4419.0162 -4428.6373 PRESSURE: 2099 -4521.15 -107.562 -80.7111 -107.562 -4557.8 19.8987 -80.7111 19.8987 -4184.44 GPRESSURE: 2099 -4530.03 -105.603 -80.7425 -104.721 -4569.11 22.5413 -81.2685 22.2493 -4180.14 ENERGY: 2099 2560.6677 3615.3180 5577.4578 10.1024 -90254.5303 2095.4972 0.0000 0.0000 0.0000 -76395.4873 0.0000 -76395.4873 -76395.4873 0.0000 -4421.1300 -4426.4238 329585.6008 -4421.1300 -4426.4238 PRESSURE: 2100 -4529.69 -103.21 -84.1867 -103.21 -4558.96 22.0159 -84.1867 22.0159 -4202.14 GPRESSURE: 2100 -4530.04 -100.701 -79.9677 -99.2298 -4560.48 22.9503 -82.0609 26.7439 -4176.02 TIMING: 2100 CPU: 21.0676, 0.00960078/step Wall: 21.0676, 0.00960078/step, 0.00506708 hours remaining, 3646.347656 MB of memory 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 2568.1864 3618.5044 5577.1876 10.1481 -90262.9881 2098.2412 0.0000 0.0000 0.0000 -76390.7204 0.0000 -76390.7204 -76390.7204 0.0000 -4430.2641 -4422.1795 329585.6008 -4430.2641 -4422.1795 LINE MINIMIZER BRACKET: DX 0.000706805 0.00141361 DU -1.14954 4.76685 DUDX -3164.83 100.241 6667.54 PRESSURE: 2101 -4520.88 -107.794 -80.543 -107.794 -4557.95 19.7732 -80.543 19.7732 -4183.75 GPRESSURE: 2101 -4530.02 -105.863 -80.7888 -105.008 -4569.58 22.5009 -81.2355 22.0025 -4180.39 ENERGY: 2101 2560.4614 3615.2197 5577.4743 10.1023 -90254.1272 2095.3760 0.0000 0.0000 0.0000 -76395.4936 0.0000 -76395.4936 -76395.4936 0.0000 -4420.8631 -4426.6601 329585.6008 -4420.8631 -4426.6601 LINE MINIMIZER BRACKET: DX 0.000636124 7.06805e-05 DU -1.15584 0.00630114 DUDX -3164.83 -226.636 100.241 PRESSURE: 2102 -4520.97 -107.708 -80.6106 -107.708 -4557.9 19.8261 -80.6106 19.8261 -4184 GPRESSURE: 2102 -4530.02 -105.766 -80.7802 -104.904 -4569.41 22.5241 -81.2545 22.0992 -4180.3 ENERGY: 2102 2560.5336 3615.2543 5577.4683 10.1023 -90254.2711 2095.4193 0.0000 0.0000 0.0000 -76395.4932 0.0000 -76395.4932 -76395.4932 0.0000 -4420.9560 -4426.5742 329585.6008 -4420.9560 -4426.5742 LINE MINIMIZER BRACKET: DX 0.000636124 2.53633e-05 DU -1.15584 0.000351646 DUDX -3164.83 -226.636 -109.392 PRESSURE: 2103 -4520.88 -107.794 -80.543 -107.794 -4557.95 19.7732 -80.543 19.7732 -4183.75 GPRESSURE: 2103 -4530.02 -105.863 -80.7888 -105.008 -4569.58 22.5009 -81.2355 22.0025 -4180.39 ENERGY: 2103 2560.4614 3615.2197 5577.4743 10.1023 -90254.1272 2095.3760 0.0000 0.0000 0.0000 -76395.4936 0.0000 -76395.4936 -76395.4936 0.0000 -4420.8631 -4426.6601 329585.6008 -4420.8631 -4426.6601 LINE MINIMIZER REDUCING GRADIENT FROM 7438.09 TO 7.43809 PRESSURE: 2104 -4525.85 -109.077 -80.3992 -109.077 -4562.56 20.9626 -80.3992 20.9626 -4190.34 GPRESSURE: 2104 -4525.44 -107.729 -79.2843 -108.111 -4567.46 24.0397 -79.0404 24.1536 -4181.25 ENERGY: 2104 2562.0210 3614.4978 5577.2633 10.0896 -90259.5095 2096.4798 0.0000 0.0000 0.0000 -76399.1580 0.0000 -76399.1580 -76399.1580 0.0000 -4426.2519 -4424.7137 329585.6008 -4426.2519 -4424.7137 PRESSURE: 2105 -4532.84 -110.36 -80.2822 -110.36 -4569.16 22.1046 -80.2822 22.1046 -4198.63 GPRESSURE: 2105 -4521.1 -109.602 -77.8233 -111.193 -4565.49 25.547 -76.9001 26.2729 -4182.25 ENERGY: 2105 2565.2296 3614.3186 5577.0815 10.1042 -90265.0408 2097.7453 0.0000 0.0000 0.0000 -76400.5618 0.0000 -76400.5618 -76400.5618 0.0000 -4433.5424 -4422.9490 329585.6008 -4433.5424 -4422.9490 PRESSURE: 2106 -4552.59 -112.907 -80.0248 -112.907 -4588.21 24.3618 -80.0248 24.3618 -4220.18 GPRESSURE: 2106 -4512.82 -113.334 -74.9478 -117.292 -4561.95 28.6201 -72.6769 30.5462 -4184.65 ENERGY: 2106 2576.6200 3615.5870 5576.8048 10.2158 -90276.4312 2100.7906 0.0000 0.0000 0.0000 -76396.4129 0.0000 -76396.4129 -76396.4129 0.0000 -4453.6607 -4419.8039 329585.6008 -4453.6607 -4419.8039 LINE MINIMIZER BRACKET: DX 0.000652232 0.00130446 DU -1.40374 4.14887 DUDX -3898.76 -344.438 6834.7 PRESSURE: 2107 -4534.53 -110.623 -80.2467 -110.623 -4570.74 22.3146 -80.2467 22.3146 -4200.53 GPRESSURE: 2107 -4520.31 -109.983 -77.5239 -111.815 -4565.14 25.8347 -76.4637 26.6805 -4182.51 ENERGY: 2107 2566.0696 3614.3478 5577.0486 10.1104 -90266.1950 2098.0184 0.0000 0.0000 0.0000 -76400.6002 0.0000 -76400.6002 -76400.6002 0.0000 -4435.2633 -4422.6529 329585.6008 -4435.2633 -4422.6529 LINE MINIMIZER BRACKET: DX 0.000130446 0.00117402 DU -0.0384349 4.1873 DUDX -344.438 368.666 6834.7 PRESSURE: 2108 -4534.04 -110.549 -80.2467 -110.549 -4570.28 22.2695 -80.2467 22.2695 -4199.97 GPRESSURE: 2108 -4520.51 -109.877 -77.5967 -111.641 -4565.23 25.7683 -76.5738 26.5802 -4182.42 ENERGY: 2108 2565.8295 3614.3375 5577.0576 10.1085 -90265.8605 2097.9418 0.0000 0.0000 0.0000 -76400.5855 0.0000 -76400.5855 -76400.5855 0.0000 -4434.7620 -4422.7188 329585.6008 -4434.7620 -4422.7188 LINE MINIMIZER BRACKET: DX 3.6251e-05 0.00117402 DU -0.0147124 4.1873 DUDX 170.499 368.666 6834.7 PRESSURE: 2109 -4534.53 -110.623 -80.2467 -110.623 -4570.74 22.3146 -80.2467 22.3146 -4200.53 GPRESSURE: 2109 -4520.31 -109.983 -77.5239 -111.815 -4565.14 25.8347 -76.4637 26.6805 -4182.51 ENERGY: 2109 2566.0696 3614.3478 5577.0486 10.1104 -90266.1950 2098.0184 0.0000 0.0000 0.0000 -76400.6002 0.0000 -76400.6002 -76400.6002 0.0000 -4435.2633 -4422.6529 329585.6008 -4435.2633 -4422.6529 LINE MINIMIZER REDUCING GRADIENT FROM 8832.38 TO 8.83238 PRESSURE: 2110 -4539.56 -108.194 -77.6735 -108.194 -4573.61 23.685 -77.6735 23.685 -4197.22 GPRESSURE: 2110 -4521.97 -108.085 -74.855 -110.157 -4565.73 28.3709 -73.4906 28.3082 -4181.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 2565.9062 3613.1921 5576.7748 10.1333 -90269.5648 2099.3929 0.0000 0.0000 0.0000 -76404.1656 0.0000 -76404.1656 -76404.1656 0.0000 -4436.7990 -4423.1585 329585.6008 -4436.7990 -4423.1585 PRESSURE: 2111 -4547.1 -105.825 -75.0384 -105.825 -4578.98 25.0817 -75.0384 25.0817 -4196.11 GPRESSURE: 2111 -4523.87 -106.24 -72.1417 -108.509 -4566.5 30.9988 -70.4542 30.0289 -4181.3 ENERGY: 2111 2567.8512 3612.6800 5576.5348 10.1906 -90273.1119 2100.9885 0.0000 0.0000 0.0000 -76404.8667 0.0000 -76404.8667 -76404.8667 0.0000 -4440.7318 -4423.8913 329585.6008 -4440.7318 -4423.8913 PRESSURE: 2112 -4569.32 -100.956 -69.5943 -100.956 -4596.81 27.7532 -69.5943 27.7532 -4200.23 GPRESSURE: 2112 -4527.99 -102.358 -66.5655 -104.922 -4568.16 36.332 -64.2425 33.5131 -4180.9 ENERGY: 2112 2578.1241 3613.5851 5576.1565 10.4089 -90280.4897 2104.8966 0.0000 0.0000 0.0000 -76397.3185 0.0000 -76397.3185 -76397.3185 0.0000 -4455.4527 -4425.6853 329585.6008 -4455.4527 -4425.6853 LINE MINIMIZER BRACKET: DX 0.000569973 0.00113995 DU -0.701171 7.54829 DUDX -3745.23 1381.22 11801 PRESSURE: 2113 -4544.88 -106.462 -75.7547 -106.462 -4577.36 24.7292 -75.7547 24.7292 -4196.26 GPRESSURE: 2113 -4523.37 -106.737 -72.8792 -108.957 -4566.33 30.3133 -71.2765 29.5842 -4181.46 ENERGY: 2113 2567.1311 3612.7529 5576.5950 10.1721 -90272.1911 2100.5443 0.0000 0.0000 0.0000 -76404.9957 0.0000 -76404.9957 -76404.9957 0.0000 -4439.4997 -4423.7184 329585.6008 -4439.4997 -4423.7184 LINE MINIMIZER BRACKET: DX 0.000419239 0.000150735 DU -0.830167 0.128997 DUDX -3745.23 20.5189 1381.22 PRESSURE: 2114 -4544.3 -106.627 -75.9517 -106.627 -4576.95 24.6214 -75.9517 24.6214 -4196.33 GPRESSURE: 2114 -4523.24 -106.863 -73.0817 -109.07 -4566.3 30.114 -71.5027 29.4516 -4181.52 ENERGY: 2114 2566.9572 3612.7811 5576.6121 10.1674 -90271.9451 2100.4236 0.0000 0.0000 0.0000 -76405.0036 0.0000 -76405.0036 -76405.0036 0.0000 -4439.1960 -4423.6833 329585.6008 -4439.1960 -4423.6833 LINE MINIMIZER BRACKET: DX 0.000377315 4.19239e-05 DU -0.838034 0.00786626 DUDX -3745.23 -357.096 20.5189 PRESSURE: 2115 -4544.49 -106.574 -75.8878 -106.574 -4577.11 24.6562 -75.8878 24.6562 -4196.3 GPRESSURE: 2115 -4523.28 -106.823 -73.0161 -109.034 -4566.33 30.1792 -71.4292 29.495 -4181.5 ENERGY: 2115 2567.0129 3612.7715 5576.6065 10.1689 -90272.0322 2100.4631 0.0000 0.0000 0.0000 -76405.0094 0.0000 -76405.0094 -76405.0094 0.0000 -4439.3019 -4423.7029 329585.6008 -4439.3019 -4423.7029 LINE MINIMIZER BRACKET: DX 1.37416e-05 2.81823e-05 DU -0.00574805 0.0136143 DUDX -357.096 -233.397 20.5189 PRESSURE: 2116 -4544.56 -106.552 -75.8639 -106.552 -4577.16 24.67 -75.8639 24.67 -4196.31 GPRESSURE: 2116 -4523.3 -106.805 -72.9917 -109.018 -4566.34 30.2028 -71.4019 29.5114 -4181.5 ENERGY: 2116 2567.0318 3612.7684 5576.6046 10.1694 -90272.0643 2100.4763 0.0000 0.0000 0.0000 -76405.0138 0.0000 -76405.0138 -76405.0138 0.0000 -4439.3410 -4423.7124 329585.6008 -4439.3410 -4423.7124 LINE MINIMIZER BRACKET: DX 4.59028e-06 2.3592e-05 DU -0.00449133 0.0181056 DUDX -233.397 -192.069 20.5189 PRESSURE: 2117 -4544.59 -106.542 -75.8501 -106.542 -4577.18 24.6759 -75.8501 24.6759 -4196.3 GPRESSURE: 2117 -4523.31 -106.798 -72.9773 -109.011 -4566.34 30.2141 -71.3863 29.5186 -4181.5 ENERGY: 2117 2567.0416 3612.7668 5576.6037 10.1697 -90272.0783 2100.4830 0.0000 0.0000 0.0000 -76405.0135 0.0000 -76405.0135 -76405.0135 0.0000 -4439.3583 -4423.7146 329585.6008 -4439.3583 -4423.7146 LINE MINIMIZER BRACKET: DX 4.59028e-06 2.36124e-06 DU -0.00449133 0.000307179 DUDX -233.397 -192.069 -170.81 PRESSURE: 2118 -4544.56 -106.552 -75.8639 -106.552 -4577.16 24.67 -75.8639 24.67 -4196.31 GPRESSURE: 2118 -4523.3 -106.805 -72.9917 -109.018 -4566.34 30.2028 -71.4019 29.5114 -4181.5 ENERGY: 2118 2567.0318 3612.7684 5576.6046 10.1694 -90272.0643 2100.4763 0.0000 0.0000 0.0000 -76405.0138 0.0000 -76405.0138 -76405.0138 0.0000 -4439.3410 -4423.7124 329585.6008 -4439.3410 -4423.7124 LINE MINIMIZER REDUCING GRADIENT FROM 8038.71 TO 8.03871 PRESSURE: 2119 -4535.89 -104.821 -75.7636 -104.821 -4565.66 24.5195 -75.7636 24.5195 -4196.57 GPRESSURE: 2119 -4523.63 -103.865 -72.5024 -104.82 -4560.24 28.6082 -72.2231 28.0898 -4185.7 ENERGY: 2119 2564.1261 3611.6079 5576.3745 10.1641 -90272.8114 2102.0449 0.0000 0.0000 0.0000 -76408.4939 0.0000 -76408.4939 -76408.4939 0.0000 -4432.7070 -4423.1890 329585.6008 -4432.7070 -4423.1890 PRESSURE: 2120 -4529.18 -103.109 -75.733 -103.109 -4556.39 24.4263 -75.733 24.4263 -4198.79 GPRESSURE: 2120 -4524 -100.955 -72.0808 -100.608 -4554.36 27.1066 -73.1114 26.7535 -4190.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 2563.1786 3611.1272 5576.1746 10.1777 -90273.7028 2103.8070 0.0000 0.0000 0.0000 -76409.2377 0.0000 -76409.2377 -76409.2377 0.0000 -4428.1207 -4422.8519 329585.6008 -4428.1207 -4422.8519 PRESSURE: 2121 -4521.97 -99.7487 -75.3935 -99.7487 -4544.72 24.1097 -75.3935 24.1097 -4209.02 GPRESSURE: 2121 -4525.07 -95.2088 -70.9556 -92.1658 -4543.44 24.0507 -74.592 24.0381 -4200.07 ENERGY: 2121 2567.1667 3612.2033 5575.8660 10.2621 -90276.0803 2107.9601 0.0000 0.0000 0.0000 -76402.6221 0.0000 -76402.6221 -76402.6221 0.0000 -4425.2357 -4422.8604 329585.6008 -4425.2357 -4422.8604 LINE MINIMIZER BRACKET: DX 0.000615765 0.00123153 DU -0.743788 6.61562 DUDX -3551.26 950.406 10037.9 PRESSURE: 2122 -4530.53 -103.481 -75.7212 -103.481 -4558.23 24.4495 -75.7212 24.4495 -4198.19 GPRESSURE: 2122 -4523.95 -101.591 -72.1556 -101.53 -4555.62 27.4391 -72.8967 27.0496 -4189.24 ENERGY: 2122 2563.2192 3611.1747 5576.2160 10.1730 -90273.5162 2103.4018 0.0000 0.0000 0.0000 -76409.3315 0.0000 -76409.3315 -76409.3315 0.0000 -4428.9811 -4422.9355 329585.6008 -4428.9811 -4422.9355 LINE MINIMIZER BRACKET: DX 0.00048019 0.000135575 DU -0.837574 0.0937856 DUDX -3551.26 -42.5453 950.406 PRESSURE: 2123 -4530.4 -103.451 -75.7266 -103.451 -4558.05 24.4481 -75.7266 24.4481 -4198.27 GPRESSURE: 2123 -4523.97 -101.534 -72.1527 -101.445 -4555.51 27.4067 -72.9228 27.021 -4189.35 ENERGY: 2123 2563.2108 3611.1685 5576.2118 10.1734 -90273.5481 2103.4419 0.0000 0.0000 0.0000 -76409.3416 0.0000 -76409.3416 -76409.3416 0.0000 -4428.9065 -4422.9428 329585.6008 -4428.9065 -4422.9428 LINE MINIMIZER BRACKET: DX 1.35575e-05 0.000122018 DU -0.0101533 0.103939 DUDX -42.5453 56.5486 950.406 PRESSURE: 2124 -4530.41 -103.453 -75.7252 -103.453 -4558.06 24.449 -75.7252 24.449 -4198.26 GPRESSURE: 2124 -4523.96 -101.539 -72.1518 -101.453 -4555.52 27.4108 -72.9192 27.0249 -4189.34 ENERGY: 2124 2563.2116 3611.1691 5576.2122 10.1734 -90273.5424 2103.4379 0.0000 0.0000 0.0000 -76409.3382 0.0000 -76409.3382 -76409.3382 0.0000 -4428.9110 -4422.9389 329585.6008 -4428.9110 -4422.9389 LINE MINIMIZER BRACKET: DX 1.35575e-06 0.000122018 DU -0.00348486 0.103939 DUDX 46.6195 56.5486 950.406 PRESSURE: 2125 -4530.4 -103.451 -75.7266 -103.451 -4558.05 24.4481 -75.7266 24.4481 -4198.27 GPRESSURE: 2125 -4523.97 -101.534 -72.1526 -101.445 -4555.51 27.4067 -72.9228 27.021 -4189.35 ENERGY: 2125 2563.2108 3611.1685 5576.2118 10.1734 -90273.5481 2103.4419 0.0000 0.0000 0.0000 -76409.3417 0.0000 -76409.3417 -76409.3417 0.0000 -4428.9065 -4422.9428 329585.6008 -4428.9065 -4422.9428 LINE MINIMIZER REDUCING GRADIENT FROM 8175.75 TO 8.17575 PRESSURE: 2126 -4530.34 -106.421 -73.7558 -106.421 -4565.43 31.1412 -73.7558 31.1412 -4198.01 GPRESSURE: 2126 -4527.57 -104.207 -69.6444 -103.547 -4563.46 31.1745 -72.142 31.8356 -4191.51 ENERGY: 2126 2562.2225 3611.1667 5576.0364 10.1187 -90277.6257 2105.2054 0.0000 0.0000 0.0000 -76412.8761 0.0000 -76412.8761 -76412.8761 0.0000 -4431.2618 -4427.5151 329585.6008 -4431.2618 -4427.5151 PRESSURE: 2127 -4532.5 -109.293 -71.7932 -109.293 -4575.02 37.7812 -71.7932 37.7812 -4199.57 GPRESSURE: 2127 -4531.47 -106.787 -67.1714 -105.517 -4571.62 34.9323 -71.4001 36.6376 -4193.82 ENERGY: 2127 2563.1772 3611.7705 5575.8873 10.0881 -90281.8687 2107.1705 0.0000 0.0000 0.0000 -76413.7751 0.0000 -76413.7751 -76413.7751 0.0000 -4435.6970 -4432.3055 329585.6008 -4435.6970 -4432.3055 PRESSURE: 2128 -4543.01 -114.994 -67.9632 -114.994 -4600.39 50.9964 -67.9632 50.9964 -4207.73 GPRESSURE: 2128 -4539.67 -111.863 -62.4115 -109.302 -4588.06 42.544 -70.0887 46.2928 -4198.55 ENERGY: 2128 2570.9510 3614.7971 5575.6680 10.0982 -90290.5265 2111.7636 0.0000 0.0000 0.0000 -76407.2486 0.0000 -76407.2486 -76407.2486 0.0000 -4450.3758 -4442.0925 329585.6008 -4450.3758 -4442.0925 LINE MINIMIZER BRACKET: DX 0.000593834 0.00118767 DU -0.899009 6.52651 DUDX -3665.91 875.338 10094.2 PRESSURE: 2129 -4531.94 -108.775 -72.1377 -108.775 -4573.06 36.5359 -72.1377 36.5359 -4199.12 GPRESSURE: 2129 -4530.74 -106.324 -67.6067 -105.168 -4570.07 34.2112 -71.5189 35.728 -4193.36 ENERGY: 2129 2562.8566 3611.6146 5575.9126 10.0919 -90281.0605 2106.7949 0.0000 0.0000 0.0000 -76413.7899 0.0000 -76413.7899 -76413.7899 0.0000 -4434.7077 -4431.3898 329585.6008 -4434.7077 -4431.3898 LINE MINIMIZER BRACKET: DX 0.000485054 0.00010878 DU -0.91382 0.0148106 DUDX -3665.91 40.7854 875.338 PRESSURE: 2130 -4531.76 -108.532 -72.2777 -108.532 -4572.26 35.997 -72.2777 35.997 -4199 GPRESSURE: 2130 -4530.46 -106.106 -67.7876 -105.001 -4569.44 33.906 -71.5592 35.3396 -4193.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 2562.7348 3611.5516 5575.9242 10.0939 -90280.7446 2106.6296 0.0000 0.0000 0.0000 -76413.8105 0.0000 -76413.8105 -76413.8105 0.0000 -4434.3389 -4431.0336 329585.6008 -4434.3389 -4431.0336 LINE MINIMIZER BRACKET: DX 0.000436549 4.85054e-05 DU -0.934427 0.0206074 DUDX -3665.91 -330.984 40.7854 PRESSURE: 2131 -4531.8 -108.597 -72.2374 -108.597 -4572.44 36.1125 -72.2374 36.1125 -4199.03 GPRESSURE: 2131 -4530.52 -106.166 -67.7373 -105.049 -4569.58 33.9703 -71.5407 35.4224 -4193.24 ENERGY: 2131 2562.7603 3611.5650 5575.9217 10.0934 -90280.8173 2106.6657 0.0000 0.0000 0.0000 -76413.8111 0.0000 -76413.8111 -76413.8111 0.0000 -4434.4227 -4431.1155 329585.6008 -4434.4227 -4431.1155 LINE MINIMIZER BRACKET: DX 1.06204e-05 3.7885e-05 DU -0.000618643 0.021226 DUDX -330.984 -249.647 40.7854 PRESSURE: 2132 -4531.82 -108.625 -72.2198 -108.625 -4572.54 36.1757 -72.2198 36.1757 -4199.04 GPRESSURE: 2132 -4530.55 -106.19 -67.715 -105.068 -4569.66 34.0053 -71.5347 35.4675 -4193.26 ENERGY: 2132 2562.7747 3611.5725 5575.9203 10.0932 -90280.8554 2106.6855 0.0000 0.0000 0.0000 -76413.8092 0.0000 -76413.8092 -76413.8092 0.0000 -4434.4669 -4431.1587 329585.6008 -4434.4669 -4431.1587 LINE MINIMIZER BRACKET: DX 1.06204e-05 5.83875e-06 DU -0.000618643 0.00186713 DUDX -330.984 -249.647 -204.881 PRESSURE: 2133 -4531.8 -108.597 -72.2374 -108.597 -4572.44 36.1125 -72.2374 36.1125 -4199.03 GPRESSURE: 2133 -4530.52 -106.166 -67.7373 -105.049 -4569.58 33.9703 -71.5407 35.4224 -4193.24 ENERGY: 2133 2562.7603 3611.5650 5575.9217 10.0934 -90280.8173 2106.6657 0.0000 0.0000 0.0000 -76413.8111 0.0000 -76413.8111 -76413.8111 0.0000 -4434.4227 -4431.1155 329585.6008 -4434.4227 -4431.1155 LINE MINIMIZER REDUCING GRADIENT FROM 8150.95 TO 8.15095 PRESSURE: 2134 -4536.9 -103.228 -70.2047 -103.228 -4573.81 38.1834 -70.2047 38.1834 -4197.5 GPRESSURE: 2134 -4530.59 -101.86 -66.7628 -100.308 -4565.29 34.7603 -70.9515 37.4367 -4190.54 ENERGY: 2134 2564.3164 3612.5926 5575.7704 10.0177 -90288.4915 2108.4537 0.0000 0.0000 0.0000 -76417.3408 0.0000 -76417.3408 -76417.3408 0.0000 -4436.0710 -4428.8076 329585.6008 -4436.0710 -4428.8076 PRESSURE: 2135 -4544 -97.7753 -68.0294 -97.7753 -4577.19 40.3285 -68.0294 40.3285 -4197.67 GPRESSURE: 2135 -4530.8 -97.4914 -65.6389 -95.484 -4561.05 35.6474 -70.215 39.5405 -4187.96 ENERGY: 2135 2567.7780 3614.2492 5575.6592 9.9800 -90296.2536 2110.4517 0.0000 0.0000 0.0000 -76418.1355 0.0000 -76418.1355 -76418.1355 0.0000 -4439.6198 -4426.6038 329585.6008 -4439.6198 -4426.6038 PRESSURE: 2136 -4563.9 -86.9802 -63.7169 -86.9802 -4590.34 44.6347 -63.7169 44.6347 -4203.14 GPRESSURE: 2136 -4531.39 -88.9724 -63.435 -85.9121 -4553.05 37.4991 -68.7583 43.8398 -4183.22 ENERGY: 2136 2580.4451 3619.4504 5575.5583 10.0187 -90312.1161 2115.1351 0.0000 0.0000 0.0000 -76411.5085 0.0000 -76411.5085 -76411.5085 0.0000 -4452.4608 -4422.5546 329585.6008 -4452.4608 -4422.5546 LINE MINIMIZER BRACKET: DX 0.000599526 0.00119905 DU -0.794759 6.62705 DUDX -3638.63 904.122 10113.8 PRESSURE: 2137 -4542.36 -98.868 -68.4451 -98.868 -4576.28 39.9148 -68.4451 39.9148 -4197.46 GPRESSURE: 2137 -4530.7 -98.3614 -65.8426 -96.4475 -4561.85 35.4878 -70.3393 39.1337 -4188.45 ENERGY: 2137 2566.9220 3613.8624 5575.6785 9.9845 -90294.6339 2110.0290 0.0000 0.0000 0.0000 -76418.1574 0.0000 -76418.1574 -76418.1574 0.0000 -4438.7015 -4426.9972 329585.6008 -4438.7015 -4426.9972 LINE MINIMIZER BRACKET: DX 0.000477979 0.000121548 DU -0.816666 0.0219069 DUDX -3638.63 -19.6972 904.122 PRESSURE: 2138 -4542.53 -98.7543 -68.3937 -98.7543 -4576.36 39.9515 -68.3937 39.9515 -4197.48 GPRESSURE: 2138 -4530.72 -98.2694 -65.8121 -96.3467 -4561.76 35.4998 -70.3174 39.1692 -4188.4 ENERGY: 2138 2567.0040 3613.9000 5575.6765 9.9840 -90294.7971 2110.0708 0.0000 0.0000 0.0000 -76418.1617 0.0000 -76418.1617 -76418.1617 0.0000 -4438.7914 -4426.9592 329585.6008 -4438.7914 -4426.9592 LINE MINIMIZER BRACKET: DX 1.21548e-05 0.000109393 DU -0.00427978 0.0261867 DUDX -19.6972 72.7102 904.122 PRESSURE: 2139 -4542.51 -98.7638 -68.3964 -98.7638 -4576.35 39.9469 -68.3964 39.9469 -4197.48 GPRESSURE: 2139 -4530.72 -98.2767 -65.8127 -96.355 -4561.77 35.4975 -70.3172 39.1645 -4188.4 ENERGY: 2139 2566.9958 3613.8962 5575.6767 9.9841 -90294.7793 2110.0666 0.0000 0.0000 0.0000 -76418.1599 0.0000 -76418.1599 -76418.1599 0.0000 -4438.7808 -4426.9613 329585.6008 -4438.7808 -4426.9613 LINE MINIMIZER BRACKET: DX 1.21548e-06 0.000109393 DU -0.00179345 0.0261867 DUDX 63.4745 72.7102 904.122 PRESSURE: 2140 -4542.53 -98.7543 -68.3937 -98.7543 -4576.36 39.9515 -68.3937 39.9515 -4197.48 GPRESSURE: 2140 -4530.72 -98.2694 -65.8121 -96.3467 -4561.76 35.4998 -70.3174 39.1692 -4188.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 2567.0040 3613.9000 5575.6765 9.9840 -90294.7971 2110.0708 0.0000 0.0000 0.0000 -76418.1617 0.0000 -76418.1617 -76418.1617 0.0000 -4438.7914 -4426.9592 329585.6008 -4438.7914 -4426.9592 LINE MINIMIZER REDUCING GRADIENT FROM 7502.92 TO 7.50292 PRESSURE: 2141 -4533.53 -100.396 -67.9428 -100.396 -4574.31 37.6194 -67.9428 37.6194 -4199.15 GPRESSURE: 2141 -4523.9 -99.8234 -66.9934 -96.9367 -4560.74 34.2231 -71.6397 38.516 -4190.03 ENERGY: 2141 2566.6287 3614.4989 5575.4964 9.9885 -90299.7743 2111.6015 0.0000 0.0000 0.0000 -76421.5603 0.0000 -76421.5603 -76421.5603 0.0000 -4435.6630 -4424.8894 329585.6008 -4435.6630 -4424.8894 PRESSURE: 2142 -4526.27 -101.964 -67.5887 -101.964 -4573.96 35.3624 -67.5887 35.3624 -4202.35 GPRESSURE: 2142 -4517.08 -101.311 -68.2842 -97.437 -4559.59 33.0137 -73.0784 37.9409 -4191.69 ENERGY: 2142 2567.8692 3615.6799 5575.3438 10.0179 -90304.7354 2113.3398 0.0000 0.0000 0.0000 -76422.4850 0.0000 -76422.4850 -76422.4850 0.0000 -4434.1946 -4422.7868 329585.6008 -4434.1946 -4422.7868 PRESSURE: 2143 -4517.27 -104.953 -66.7559 -104.953 -4579.55 31.0063 -66.7559 31.0063 -4213.77 GPRESSURE: 2143 -4503.73 -104.158 -70.7723 -98.2419 -4558.04 30.7699 -75.8777 36.9542 -4195.5 ENERGY: 2143 2575.2317 3619.7884 5575.1205 10.1512 -90315.1790 2117.4882 0.0000 0.0000 0.0000 -76417.3990 0.0000 -76417.3990 -76417.3990 0.0000 -4436.8655 -4419.0923 329585.6008 -4436.8655 -4419.0923 LINE MINIMIZER BRACKET: DX 0.000605642 0.00121128 DU -0.924647 5.08598 DUDX -3610.01 313.466 8276.72 PRESSURE: 2144 -4526.9 -101.812 -67.6265 -101.812 -4573.91 35.5727 -67.6265 35.5727 -4201.94 GPRESSURE: 2144 -4517.74 -101.169 -68.1576 -97.392 -4559.7 33.1193 -72.9361 37.9826 -4191.51 ENERGY: 2144 2567.6722 3615.5356 5575.3578 10.0138 -90304.2263 2113.1563 0.0000 0.0000 0.0000 -76422.4906 0.0000 -76422.4906 -76422.4906 0.0000 -4434.2509 -4422.9831 329585.6008 -4434.2509 -4422.9831 LINE MINIMIZER BRACKET: DX 0.000545077 6.05642e-05 DU -0.930269 0.00562255 DUDX -3610.01 -80.4798 313.466 PRESSURE: 2145 -4526.75 -101.845 -67.613 -101.845 -4573.91 35.522 -67.613 35.522 -4202.03 GPRESSURE: 2145 -4517.58 -101.199 -68.1819 -97.3993 -4559.66 33.0933 -72.9638 37.9713 -4191.55 ENERGY: 2145 2567.7165 3615.5686 5575.3545 10.0147 -90304.3387 2113.1987 0.0000 0.0000 0.0000 -76422.4857 0.0000 -76422.4857 -76422.4857 0.0000 -4434.2296 -4422.9306 329585.6008 -4434.2296 -4422.9306 LINE MINIMIZER BRACKET: DX 0.000545077 1.40616e-05 DU -0.930269 0.00485976 DUDX -3610.01 -80.4798 11.003 PRESSURE: 2146 -4526.89 -101.816 -67.6277 -101.816 -4573.89 35.5671 -67.6277 35.5671 -4201.95 GPRESSURE: 2146 -4517.72 -101.172 -68.1625 -97.3928 -4559.68 33.116 -72.9414 37.9809 -4191.51 ENERGY: 2146 2567.6766 3615.5389 5575.3575 10.0139 -90304.2327 2113.1605 0.0000 0.0000 0.0000 -76422.4853 0.0000 -76422.4853 -76422.4853 0.0000 -4434.2430 -4422.9720 329585.6008 -4434.2430 -4422.9720 LINE MINIMIZER BRACKET: DX 0.000545077 1.40616e-06 DU -0.930269 0.00529802 DUDX -3610.01 -80.4798 -71.3218 PRESSURE: 2147 -4526.9 -101.812 -67.6265 -101.812 -4573.91 35.5727 -67.6265 35.5727 -4201.94 GPRESSURE: 2147 -4517.74 -101.169 -68.1576 -97.392 -4559.7 33.1193 -72.9361 37.9826 -4191.51 ENERGY: 2147 2567.6722 3615.5356 5575.3578 10.0138 -90304.2263 2113.1563 0.0000 0.0000 0.0000 -76422.4906 0.0000 -76422.4906 -76422.4906 0.0000 -4434.2509 -4422.9831 329585.6008 -4434.2509 -4422.9831 LINE MINIMIZER REDUCING GRADIENT FROM 7879.75 TO 7.87975 PRESSURE: 2148 -4512.88 -103.166 -65.5817 -103.166 -4558.58 31.8439 -65.5817 31.8439 -4187.08 GPRESSURE: 2148 -4513.46 -101.391 -66.7455 -98.3157 -4554 30.5623 -72.077 34.9897 -4184.42 ENERGY: 2148 2565.1797 3615.3306 5575.1146 10.0784 -90306.0127 2114.3904 0.0000 0.0000 0.0000 -76425.9190 0.0000 -76425.9190 -76425.9190 0.0000 -4419.5123 -4417.2947 329585.6008 -4419.5123 -4417.2947 PRESSURE: 2149 -4500.66 -104.567 -63.5766 -104.567 -4545.18 28.1916 -63.5766 28.1916 -4173.89 GPRESSURE: 2149 -4509.19 -101.687 -65.3675 -99.2779 -4548.36 28.1139 -71.2402 32.1035 -4177.43 ENERGY: 2149 2564.4786 3615.7289 5574.8965 10.1663 -90307.8375 2115.8363 0.0000 0.0000 0.0000 -76426.7310 0.0000 -76426.7310 -76426.7310 0.0000 -4406.5763 -4411.6616 329585.6008 -4406.5763 -4411.6616 PRESSURE: 2150 -4482.09 -107.241 -59.4845 -107.241 -4524.21 20.7063 -59.4845 20.7063 -4152.54 GPRESSURE: 2150 -4501.14 -102.255 -62.4914 -101.103 -4537.28 23.1391 -69.4279 26.2374 -4163.79 TIMING: 2150 CPU: 21.5453, 0.00955334/step Wall: 21.5453, 0.00955334/step, 0.00490936 hours remaining, 3646.347656 MB of memory 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 2568.4453 3618.3363 5574.5357 10.4113 -90311.7771 2119.4083 0.0000 0.0000 0.0000 -76420.6402 0.0000 -76420.6402 -76420.6402 0.0000 -4386.2793 -4400.7363 329585.6008 -4386.2793 -4400.7363 LINE MINIMIZER BRACKET: DX 0.000589957 0.00117991 DU -0.812 6.09076 DUDX -3521.83 847.998 9653.21 PRESSURE: 2151 -4502.87 -104.335 -63.9431 -104.335 -4547.62 28.8943 -63.9431 28.8943 -4176.33 GPRESSURE: 2151 -4510.03 -101.662 -65.6107 -99.1297 -4549.47 28.5838 -71.3838 32.6574 -4178.81 ENERGY: 2151 2564.4742 3615.6064 5574.9362 10.1477 -90307.5193 2115.5438 0.0000 0.0000 0.0000 -76426.8110 0.0000 -76426.8110 -76426.8110 0.0000 -4408.9417 -4412.7684 329585.6008 -4408.9417 -4412.7684 LINE MINIMIZER BRACKET: DX 0.000477502 0.000112455 DU -0.892031 0.0800311 DUDX -3521.83 13.5418 847.998 PRESSURE: 2152 -4503.84 -104.205 -64.1011 -104.205 -4548.7 29.19 -64.1011 29.19 -4177.36 GPRESSURE: 2152 -4510.39 -101.621 -65.7171 -99.0341 -4549.96 28.782 -71.4485 32.8909 -4179.37 ENERGY: 2152 2564.4920 3615.5610 5574.9533 10.1401 -90307.3839 2115.4221 0.0000 0.0000 0.0000 -76426.8155 0.0000 -76426.8155 -76426.8155 0.0000 -4409.9649 -4413.2390 329585.6008 -4409.9649 -4413.2390 LINE MINIMIZER BRACKET: DX 0.000429752 4.77502e-05 DU -0.896482 0.00445084 DUDX -3521.83 -340.332 13.5418 PRESSURE: 2153 -4503.47 -104.248 -64.042 -104.248 -4548.28 29.0726 -64.042 29.0726 -4176.94 GPRESSURE: 2153 -4510.25 -101.629 -65.678 -99.0647 -4549.77 28.7033 -71.4259 32.7983 -4179.14 ENERGY: 2153 2564.4836 3615.5784 5574.9465 10.1431 -90307.4364 2115.4697 0.0000 0.0000 0.0000 -76426.8152 0.0000 -76426.8152 -76426.8152 0.0000 -4409.5612 -4413.0535 329585.6008 -4409.5612 -4413.0535 LINE MINIMIZER BRACKET: DX 0.000429752 1.8742e-05 DU -0.896482 0.000307768 DUDX -3521.83 -340.332 -201.409 PRESSURE: 2154 -4503.84 -104.205 -64.1011 -104.205 -4548.7 29.19 -64.1011 29.19 -4177.36 GPRESSURE: 2154 -4510.39 -101.621 -65.7171 -99.034 -4549.96 28.7819 -71.4484 32.8909 -4179.37 ENERGY: 2154 2564.4920 3615.5610 5574.9533 10.1401 -90307.3839 2115.4221 0.0000 0.0000 0.0000 -76426.8155 0.0000 -76426.8155 -76426.8155 0.0000 -4409.9649 -4413.2390 329585.6008 -4409.9649 -4413.2390 LINE MINIMIZER REDUCING GRADIENT FROM 7965.82 TO 7.96582 PRESSURE: 2155 -4494.41 -98.6913 -64.1076 -98.6913 -4538.53 26.2515 -64.1076 26.2515 -4175.92 GPRESSURE: 2155 -4503.81 -96.484 -65.6327 -94.9911 -4545.52 25.88 -71.2017 29.4749 -4181.24 ENERGY: 2155 2562.8114 3615.5381 5574.7373 10.2278 -90311.0193 2117.3731 0.0000 0.0000 0.0000 -76430.3316 0.0000 -76430.3316 -76430.3316 0.0000 -4402.9540 -4410.1916 329585.6008 -4402.9540 -4410.1916 PRESSURE: 2156 -4486.88 -93.1488 -64.1088 -93.1488 -4530.23 23.2187 -64.1088 23.2187 -4176.18 GPRESSURE: 2156 -4497.32 -91.3789 -65.5093 -90.9339 -4541.13 22.9035 -70.9123 25.9837 -4183.26 ENERGY: 2156 2562.7761 3616.1209 5574.5469 10.3399 -90314.7320 2119.5325 0.0000 0.0000 0.0000 -76431.4157 0.0000 -76431.4157 -76431.4157 0.0000 -4397.7643 -4407.2344 329585.6008 -4397.7643 -4407.2344 PRESSURE: 2157 -4477.23 -82.052 -64.2034 -82.052 -4518.98 17.1032 -64.2034 17.1032 -4181.02 GPRESSURE: 2157 -4484.34 -81.3102 -65.2764 -82.8894 -4532.12 16.9981 -70.3487 18.9934 -4186.95 ENERGY: 2157 2567.6466 3619.1024 5574.2430 10.6373 -90322.0419 2124.5152 0.0000 0.0000 0.0000 -76425.8974 0.0000 -76425.8974 -76425.8974 0.0000 -4392.4084 -4401.1374 329585.6008 -4392.4084 -4401.1374 LINE MINIMIZER BRACKET: DX 0.000589886 0.00117977 DU -1.08408 5.51829 DUDX -3838.08 302.15 8653.27 PRESSURE: 2158 -4487.53 -93.7023 -64.1124 -93.7023 -4530.97 23.5323 -64.1124 23.5323 -4176.05 GPRESSURE: 2158 -4497.94 -91.8858 -65.5251 -91.3389 -4541.55 23.2102 -70.9466 26.3424 -4183.03 ENERGY: 2158 2562.7056 3616.0354 5574.5648 10.3276 -90314.3402 2119.3069 0.0000 0.0000 0.0000 -76431.3999 0.0000 -76431.3999 -76431.3999 0.0000 -4398.1816 -4407.5058 329585.6008 -4398.1816 -4407.5058 LINE MINIMIZER BRACKET: DX 5.89886e-05 0.00117977 DU -0.0157829 5.51829 DUDX -112.851 302.15 8653.27 PRESSURE: 2159 -4487.07 -93.2852 -64.0996 -93.2852 -4530.43 23.3017 -64.0996 23.3017 -4176.15 GPRESSURE: 2159 -4497.51 -91.5035 -65.5028 -91.0304 -4541.25 22.9845 -70.9118 26.0796 -4183.21 ENERGY: 2159 2562.7558 3616.0976 5574.5516 10.3366 -90314.6393 2119.4724 0.0000 0.0000 0.0000 -76431.4252 0.0000 -76431.4252 -76431.4252 0.0000 -4397.8865 -4407.3196 329585.6008 -4397.8865 -4407.3196 LINE MINIMIZER BRACKET: DX 4.33461e-05 1.56426e-05 DU -0.0252495 0.00946658 DUDX -112.851 192.08 302.15 PRESSURE: 2160 -4487.13 -93.3397 -64.1036 -93.3397 -4530.5 23.3261 -64.1036 23.3261 -4176.14 GPRESSURE: 2160 -4497.56 -91.5536 -65.5078 -91.071 -4541.29 23.0082 -70.9186 26.108 -4183.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 2562.7491 3616.0897 5574.5532 10.3355 -90314.6049 2119.4519 0.0000 0.0000 0.0000 -76431.4254 0.0000 -76431.4254 -76431.4254 0.0000 -4397.9256 -4407.3456 329585.6008 -4397.9256 -4407.3456 LINE MINIMIZER BRACKET: DX 3.79716e-05 5.37441e-06 DU -0.0255271 0.000277584 DUDX -112.851 154.223 192.08 PRESSURE: 2161 -4487.17 -93.377 -64.1015 -93.377 -4530.55 23.3458 -64.1015 23.3458 -4176.13 GPRESSURE: 2161 -4497.6 -91.5877 -65.5063 -91.0986 -4541.31 23.0269 -70.9181 26.1309 -4183.17 ENERGY: 2161 2562.7445 3616.0842 5574.5544 10.3347 -90314.5776 2119.4373 0.0000 0.0000 0.0000 -76431.4225 0.0000 -76431.4225 -76431.4225 0.0000 -4397.9499 -4407.3606 329585.6008 -4397.9499 -4407.3606 LINE MINIMIZER BRACKET: DX 3.79716e-06 5.37441e-06 DU -0.00295546 0.000277584 DUDX 127.526 154.223 192.08 PRESSURE: 2162 -4487.13 -93.3397 -64.1036 -93.3397 -4530.5 23.3261 -64.1036 23.3261 -4176.14 GPRESSURE: 2162 -4497.56 -91.5536 -65.5078 -91.071 -4541.29 23.0082 -70.9186 26.108 -4183.18 ENERGY: 2162 2562.7491 3616.0897 5574.5532 10.3355 -90314.6049 2119.4519 0.0000 0.0000 0.0000 -76431.4254 0.0000 -76431.4254 -76431.4254 0.0000 -4397.9256 -4407.3456 329585.6008 -4397.9256 -4407.3456 LINE MINIMIZER REDUCING GRADIENT FROM 7074.56 TO 7.07456 PRESSURE: 2163 -4498.33 -95.1329 -64.0683 -95.1329 -4540.61 23.3053 -64.0683 23.3053 -4190.17 GPRESSURE: 2163 -4500.86 -94.951 -64.0313 -94.9699 -4545.58 22.0505 -69.1396 25.4149 -4190.47 ENERGY: 2163 2564.0398 3616.8585 5574.3464 10.3257 -90321.5980 2121.6056 0.0000 0.0000 0.0000 -76434.4221 0.0000 -76434.4221 -76434.4221 0.0000 -4409.7052 -4412.3048 329585.6008 -4409.7052 -4412.3048 PRESSURE: 2164 -4511.27 -96.8457 -63.9676 -96.8457 -4552.55 23.3446 -63.9676 23.3446 -4205.81 GPRESSURE: 2164 -4504.19 -98.3162 -62.4547 -98.8163 -4549.95 21.1711 -67.2567 24.7958 -4197.92 ENERGY: 2164 2566.8737 3618.1959 5574.1639 10.3422 -90328.6669 2123.9489 0.0000 0.0000 0.0000 -76435.1423 0.0000 -76435.1423 -76435.1423 0.0000 -4423.2116 -4417.3528 329585.6008 -4423.2116 -4417.3528 PRESSURE: 2165 -4542.28 -100.404 -64.0029 -100.404 -4582.43 23.387 -64.0029 23.387 -4241.8 GPRESSURE: 2165 -4510.87 -105.359 -59.4443 -106.738 -4559.46 19.4454 -63.6081 23.5597 -4213.1 ENERGY: 2165 2577.2002 3622.5784 5573.8712 10.4553 -90343.1426 2129.2407 0.0000 0.0000 0.0000 -76429.7969 0.0000 -76429.7969 -76429.7969 0.0000 -4455.5038 -4427.8116 329585.6008 -4455.5038 -4427.8116 LINE MINIMIZER BRACKET: DX 0.000599928 0.00119986 DU -0.720255 5.34546 DUDX -3280.54 537.061 8268.8 PRESSURE: 2166 -4509.11 -96.58 -63.9792 -96.58 -4550.59 23.3576 -63.9792 23.3576 -4203.31 GPRESSURE: 2166 -4503.63 -97.7919 -62.6985 -98.2181 -4549.28 21.3254 -67.5469 24.9101 -4196.78 ENERGY: 2166 2566.3347 3617.9521 5574.1905 10.3379 -90327.5633 2123.5740 0.0000 0.0000 0.0000 -76435.1741 0.0000 -76435.1741 -76435.1741 0.0000 -4421.0045 -4416.5606 329585.6008 -4421.0045 -4416.5606 LINE MINIMIZER BRACKET: DX 0.000507216 9.27119e-05 DU -0.752036 0.0317812 DUDX -3280.54 -54.8766 537.061 PRESSURE: 2167 -4509.32 -96.5976 -63.9789 -96.5976 -4550.79 23.3474 -63.9789 23.3474 -4203.56 GPRESSURE: 2167 -4503.68 -97.8352 -62.6752 -98.2691 -4549.35 21.3011 -67.5187 24.8901 -4196.89 ENERGY: 2167 2566.3869 3617.9758 5574.1878 10.3383 -90327.6751 2123.6113 0.0000 0.0000 0.0000 -76435.1749 0.0000 -76435.1749 -76435.1749 0.0000 -4421.2252 -4416.6417 329585.6008 -4421.2252 -4416.6417 LINE MINIMIZER BRACKET: DX 9.27119e-06 8.34407e-05 DU -0.000808659 0.0325899 DUDX -54.8766 4.21203 537.061 LINE MINIMIZER REDUCING GRADIENT FROM 7383.65 TO 7.38365 PRESSURE: 2168 -4515.01 -97.178 -64.3287 -97.178 -4554.51 20.4901 -64.3287 20.4901 -4203.21 GPRESSURE: 2168 -4505.56 -98.9055 -61.4117 -100.175 -4548.5 18.1408 -66.6603 21.3942 -4192 ENERGY: 2168 2567.4066 3617.6796 5573.9400 10.2440 -90333.3055 2125.7942 0.0000 0.0000 0.0000 -76438.2411 0.0000 -76438.2411 -76438.2411 0.0000 -4424.2442 -4415.3531 329585.6008 -4424.2442 -4415.3531 PRESSURE: 2169 -4522.5 -97.7726 -64.7877 -97.7726 -4560.21 17.6298 -64.7877 17.6298 -4204.18 GPRESSURE: 2169 -4507.49 -100.042 -60.2194 -102.13 -4547.86 15.0106 -65.8671 17.9176 -4186.92 ENERGY: 2169 2570.1627 3617.9668 5573.7230 10.1829 -90338.9289 2128.1697 0.0000 0.0000 0.0000 -76438.7238 0.0000 -76438.7238 -76438.7238 0.0000 -4428.9620 -4414.0911 329585.6008 -4428.9620 -4414.0911 PRESSURE: 2170 -4543.19 -98.7907 -65.9316 -98.7907 -4577.45 11.8521 -65.9316 11.8521 -4211.37 GPRESSURE: 2170 -4511.87 -102.335 -57.9262 -106.006 -4547.13 8.81951 -64.3472 11.007 -4177.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 2580.9109 3620.2869 5573.3818 10.1598 -90350.6205 2133.5396 0.0000 0.0000 0.0000 -76432.3416 0.0000 -76432.3416 -76432.3416 0.0000 -4444.0045 -4412.1357 329585.6008 -4444.0045 -4412.1357 LINE MINIMIZER BRACKET: DX 0.000586322 0.00117264 DU -0.482702 6.38227 DUDX -3121.35 1162.74 9823.91 PRESSURE: 2171 -4520.09 -97.5771 -64.6647 -97.5771 -4558.29 18.4757 -64.6647 18.4757 -4203.75 GPRESSURE: 2171 -4506.89 -99.6787 -60.5845 -101.529 -4547.98 15.9331 -66.1145 18.941 -4188.42 ENERGY: 2171 2569.1758 3617.8224 5573.7833 10.1974 -90337.2567 2127.4538 0.0000 0.0000 0.0000 -76438.8239 0.0000 -76438.8239 -76438.8239 0.0000 -4427.3741 -4414.4274 329585.6008 -4427.3741 -4414.4274 LINE MINIMIZER BRACKET: DX 0.000414686 0.000171636 DU -0.582784 0.100082 DUDX -3121.35 -94.0976 1162.74 PRESSURE: 2172 -4520.31 -97.5933 -64.6815 -97.5933 -4558.47 18.3952 -64.6815 18.3952 -4203.79 GPRESSURE: 2172 -4506.93 -99.711 -60.5521 -101.587 -4547.97 15.8456 -66.0934 18.8421 -4188.27 ENERGY: 2172 2569.2678 3617.8346 5573.7772 10.1958 -90337.4204 2127.5246 0.0000 0.0000 0.0000 -76438.8204 0.0000 -76438.8204 -76438.8204 0.0000 -4427.5222 -4414.3897 329585.6008 -4427.5222 -4414.3897 LINE MINIMIZER BRACKET: DX 0.000414686 1.71636e-05 DU -0.582784 0.00350894 DUDX -3121.35 -94.0976 31.484 PRESSURE: 2173 -4520.12 -97.5777 -64.6661 -97.5777 -4558.31 18.4614 -64.6661 18.4614 -4203.76 GPRESSURE: 2173 -4506.89 -99.6818 -60.5781 -101.537 -4547.97 15.9177 -66.1097 18.9239 -4188.4 ENERGY: 2173 2569.1902 3617.8243 5573.7824 10.1971 -90337.2831 2127.4650 0.0000 0.0000 0.0000 -76438.8241 0.0000 -76438.8241 -76438.8241 0.0000 -4427.3981 -4414.4221 329585.6008 -4427.3981 -4414.4221 LINE MINIMIZER BRACKET: DX 2.70493e-06 1.44587e-05 DU -0.000221072 0.00373001 DUDX -94.0976 -74.3099 31.484 PRESSURE: 2174 -4520.14 -97.5783 -64.6684 -97.5783 -4558.34 18.4552 -64.6684 18.4552 -4203.76 GPRESSURE: 2174 -4506.9 -99.6839 -60.5759 -101.541 -4547.98 15.9106 -66.1084 18.9161 -4188.39 ENERGY: 2174 2569.1988 3617.8254 5573.7818 10.1970 -90337.3011 2127.4716 0.0000 0.0000 0.0000 -76438.8265 0.0000 -76438.8265 -76438.8265 0.0000 -4427.4151 -4414.4216 329585.6008 -4427.4151 -4414.4216 LINE MINIMIZER BRACKET: DX 1.6167e-06 1.28419e-05 DU -0.002342 0.00607202 DUDX -74.3099 -62.4642 31.484 PRESSURE: 2175 -4520.16 -97.5809 -64.6699 -97.5809 -4558.35 18.4484 -64.6699 18.4484 -4203.76 GPRESSURE: 2175 -4506.9 -99.6879 -60.5738 -101.547 -4547.98 15.9033 -66.1071 18.9082 -4188.37 ENERGY: 2175 2569.2057 3617.8263 5573.7813 10.1968 -90337.3132 2127.4769 0.0000 0.0000 0.0000 -76438.8261 0.0000 -76438.8261 -76438.8261 0.0000 -4427.4259 -4414.4185 329585.6008 -4427.4259 -4414.4185 LINE MINIMIZER BRACKET: DX 1.6167e-06 1.28419e-06 DU -0.002342 0.000410022 DUDX -74.3099 -62.4642 -53.0734 PRESSURE: 2176 -4520.14 -97.5783 -64.6684 -97.5783 -4558.34 18.4552 -64.6684 18.4552 -4203.76 GPRESSURE: 2176 -4506.9 -99.6839 -60.5759 -101.541 -4547.98 15.9106 -66.1084 18.916 -4188.39 ENERGY: 2176 2569.1988 3617.8254 5573.7818 10.1970 -90337.3011 2127.4716 0.0000 0.0000 0.0000 -76438.8265 0.0000 -76438.8265 -76438.8265 0.0000 -4427.4151 -4414.4216 329585.6008 -4427.4151 -4414.4216 LINE MINIMIZER REDUCING GRADIENT FROM 7848.54 TO 7.84854 PRESSURE: 2177 -4513.3 -97.1572 -63.1317 -97.1572 -4564.7 21.3718 -63.1317 21.3718 -4205.56 GPRESSURE: 2177 -4504.35 -98.7729 -58.8838 -100.63 -4557.13 20.0583 -65.3982 21.6077 -4191.47 ENERGY: 2177 2567.0055 3616.6698 5573.5454 10.1611 -90339.2439 2129.7869 0.0000 0.0000 0.0000 -76442.0752 0.0000 -76442.0752 -76442.0752 0.0000 -4427.8522 -4417.6513 329585.6008 -4427.8522 -4417.6513 PRESSURE: 2178 -4508.38 -96.5539 -61.6479 -96.5539 -4572.83 24.2511 -61.6479 24.2511 -4209.07 GPRESSURE: 2178 -4501.87 -97.7326 -57.206 -99.5795 -4566.2 24.2038 -64.6993 24.2897 -4194.64 ENERGY: 2178 2566.4713 3616.1281 5573.3427 10.1536 -90341.2108 2132.3180 0.0000 0.0000 0.0000 -76442.7971 0.0000 -76442.7971 -76442.7971 0.0000 -4430.0924 -4420.9020 329585.6008 -4430.0924 -4420.9020 PRESSURE: 2179 -4504.42 -95.4316 -58.6868 -95.4316 -4595.12 29.7567 -58.6868 29.7567 -4220.82 GPRESSURE: 2179 -4497.2 -95.9108 -53.7477 -97.6899 -4584.8 32.3768 -63.1816 29.5275 -4200.83 ENERGY: 2179 2570.4003 3616.8869 5573.0368 10.2249 -90345.3687 2138.0742 0.0000 0.0000 0.0000 -76436.7456 0.0000 -76436.7456 -76436.7456 0.0000 -4440.1189 -4427.6103 329585.6008 -4440.1189 -4427.6103 LINE MINIMIZER BRACKET: DX 0.00056595 0.0011319 DU -0.721929 6.05152 DUDX -3492.92 886.619 9746.17 PRESSURE: 2180 -4509.3 -96.6795 -61.9654 -96.6795 -4571.05 23.668 -61.9654 23.668 -4208.28 GPRESSURE: 2180 -4502.44 -97.9423 -57.5648 -99.7953 -4564.38 23.3567 -64.8585 23.745 -4194.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 2566.4455 3616.1891 5573.3815 10.1528 -90340.8553 2131.7810 0.0000 0.0000 0.0000 -76442.9055 0.0000 -76442.9055 -76442.9055 0.0000 -4429.5450 -4420.2931 329585.6008 -4429.5450 -4420.2931 LINE MINIMIZER BRACKET: DX 0.000449916 0.000116034 DU -0.830281 0.108352 DUDX -3492.92 -13.7058 886.619 PRESSURE: 2181 -4509.21 -96.6691 -61.9333 -96.6691 -4571.24 23.7185 -61.9333 23.7185 -4208.36 GPRESSURE: 2181 -4502.39 -97.9228 -57.5287 -99.7765 -4564.57 23.4342 -64.8423 23.7919 -4194.12 ENERGY: 2181 2566.4449 3616.1818 5573.3776 10.1528 -90340.8969 2131.8342 0.0000 0.0000 0.0000 -76442.9055 0.0000 -76442.9055 -76442.9055 0.0000 -4429.6036 -4420.3613 329585.6008 -4429.6036 -4420.3613 LINE MINIMIZER BRACKET: DX 1.16034e-05 0.00010443 DU -1.89758e-05 0.108371 DUDX -13.7058 76.1989 886.619 LINE MINIMIZER REDUCING GRADIENT FROM 6862.6 TO 6.8626 PRESSURE: 2182 -4502.47 -97.9007 -60.8925 -97.9007 -4559.5 23.6359 -60.8925 23.6359 -4199.52 GPRESSURE: 2182 -4499.86 -97.4438 -56.8403 -99.3091 -4557.02 24.2736 -65.0375 23.899 -4190.18 ENERGY: 2182 2564.9895 3614.8506 5573.1939 10.0995 -90342.4602 2133.3641 0.0000 0.0000 0.0000 -76445.9626 0.0000 -76445.9626 -76445.9626 0.0000 -4420.4969 -4415.6882 329585.6008 -4420.4969 -4415.6882 PRESSURE: 2183 -4497.41 -99.0177 -60.0243 -99.0177 -4549.53 23.4978 -60.0243 23.4978 -4192.2 GPRESSURE: 2183 -4497.34 -96.8972 -56.3215 -98.7665 -4549.58 25.0766 -65.3785 23.9728 -4186.31 ENERGY: 2183 2564.7971 3613.9912 5573.0352 10.0633 -90344.1307 2135.0862 0.0000 0.0000 0.0000 -76447.1577 0.0000 -76447.1577 -76447.1577 0.0000 -4413.0476 -4411.0781 329585.6008 -4413.0476 -4411.0781 PRESSURE: 2184 -4492.47 -101.072 -58.132 -101.072 -4534.68 23.2801 -58.132 23.2801 -4182.01 GPRESSURE: 2184 -4492.55 -95.8194 -55.0804 -97.6327 -4534.82 26.8059 -65.8308 24.2197 -4178.6 ENERGY: 2184 2568.2082 3613.6900 5572.7923 10.0419 -90347.7642 2139.1450 0.0000 0.0000 0.0000 -76443.8868 0.0000 -76443.8868 -76443.8868 0.0000 -4403.0541 -4401.9894 329585.6008 -4403.0541 -4401.9894 LINE MINIMIZER BRACKET: DX 0.00059412 0.00118824 DU -1.19517 3.27091 DUDX -3685.8 -495.11 5956.69 PRESSURE: 2185 -4496.68 -99.2403 -59.839 -99.2403 -4547.78 23.4629 -59.839 23.4629 -4190.99 GPRESSURE: 2185 -4496.92 -96.7966 -56.2 -98.662 -4548.14 25.2308 -65.43 23.9789 -4185.61 ENERGY: 2185 2564.9102 3613.8760 5573.0065 10.0580 -90344.5291 2135.4545 0.0000 0.0000 0.0000 -76447.2239 0.0000 -76447.2239 -76447.2239 0.0000 -4411.8163 -4410.2232 329585.6008 -4411.8163 -4410.2232 LINE MINIMIZER BRACKET: DX 0.000118824 0.00106942 DU -0.0661375 3.33705 DUDX -495.11 145.284 5956.69 PRESSURE: 2186 -4496.75 -99.2199 -59.8608 -99.2199 -4547.95 23.4596 -59.8608 23.4596 -4191.11 GPRESSURE: 2186 -4496.96 -96.8098 -56.2144 -98.6754 -4548.28 25.2081 -65.4275 23.9718 -4185.68 ENERGY: 2186 2564.8962 3613.8871 5573.0094 10.0586 -90344.4841 2135.4160 0.0000 0.0000 0.0000 -76447.2170 0.0000 -76447.2170 -76447.2170 0.0000 -4411.9365 -4410.3070 329585.6008 -4411.9365 -4410.3070 LINE MINIMIZER BRACKET: DX 1.22978e-05 0.00106942 DU -0.00687061 3.33705 DUDX 78.9327 145.284 5956.69 PRESSURE: 2187 -4496.68 -99.2403 -59.839 -99.2403 -4547.78 23.4629 -59.839 23.4629 -4190.99 GPRESSURE: 2187 -4496.92 -96.7966 -56.2 -98.662 -4548.14 25.2308 -65.43 23.9789 -4185.61 ENERGY: 2187 2564.9102 3613.8760 5573.0065 10.0580 -90344.5291 2135.4545 0.0000 0.0000 0.0000 -76447.2239 0.0000 -76447.2239 -76447.2239 0.0000 -4411.8163 -4410.2232 329585.6008 -4411.8163 -4410.2232 LINE MINIMIZER REDUCING GRADIENT FROM 6898.38 TO 6.89838 PRESSURE: 2188 -4493.19 -99.8381 -60.1552 -99.8381 -4542.97 20.2357 -60.1552 20.2357 -4182.02 GPRESSURE: 2188 -4491.92 -96.119 -56.5087 -98.4222 -4542.37 22.0549 -65.6686 21.0266 -4177.75 ENERGY: 2188 2566.9977 3612.9023 5572.8114 10.0257 -90349.9102 2137.0751 0.0000 0.0000 0.0000 -76450.0981 0.0000 -76450.0981 -76450.0981 0.0000 -4406.0588 -4404.0136 329585.6008 -4406.0588 -4404.0136 PRESSURE: 2189 -4491.43 -100.329 -60.5696 -100.329 -4539.91 16.9351 -60.5696 16.9351 -4174.67 GPRESSURE: 2189 -4487.01 -95.3899 -56.8939 -98.0991 -4536.7 18.8542 -65.9858 18.0366 -4170.04 ENERGY: 2189 2570.5839 3612.4217 5572.6452 10.0298 -90355.4010 2138.8916 0.0000 0.0000 0.0000 -76450.8288 0.0000 -76450.8288 -76450.8288 0.0000 -4402.0046 -4397.9178 329585.6008 -4402.0046 -4397.9178 PRESSURE: 2190 -4493.22 -101.314 -61.4097 -101.314 -4539.15 10.1992 -61.4097 10.1992 -4164.66 GPRESSURE: 2190 -4477.56 -94.1094 -57.6311 -97.5828 -4525.77 12.4624 -66.5761 12.071 -4154.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 2582.2693 3612.9419 5572.3991 10.1471 -90366.7412 2143.1496 0.0000 0.0000 0.0000 -76445.8342 0.0000 -76445.8342 -76445.8342 0.0000 -4399.0104 -4386.0659 329585.6008 -4399.0104 -4386.0659 LINE MINIMIZER BRACKET: DX 0.000582173 0.00116435 DU -0.730714 4.99466 DUDX -3174.41 569.003 8139.47 PRESSURE: 2191 -4491.67 -100.24 -60.5234 -100.24 -4540.32 17.4463 -60.5234 17.4463 -4175.73 GPRESSURE: 2191 -4487.85 -95.4883 -56.8546 -98.1353 -4537.62 19.3486 -65.9574 18.4983 -4171.25 ENERGY: 2191 2569.9258 3612.4642 5572.6692 10.0267 -90354.5780 2138.5951 0.0000 0.0000 0.0000 -76450.8970 0.0000 -76450.8970 -76450.8970 0.0000 -4402.5727 -4398.9083 329585.6008 -4402.5727 -4398.9083 LINE MINIMIZER BRACKET: DX 0.000491375 9.07977e-05 DU -0.79891 0.0681952 DUDX -3174.41 -16.2424 569.003 PRESSURE: 2192 -4491.65 -100.245 -60.53 -100.245 -4540.27 17.3955 -60.53 17.3955 -4175.62 GPRESSURE: 2192 -4487.77 -95.4743 -56.8606 -98.1276 -4537.52 19.2992 -65.9625 18.4527 -4171.13 ENERGY: 2192 2569.9900 3612.4594 5572.6667 10.0270 -90354.6600 2138.6245 0.0000 0.0000 0.0000 -76450.8924 0.0000 -76450.8924 -76450.8924 0.0000 -4402.5138 -4398.8087 329585.6008 -4402.5138 -4398.8087 LINE MINIMIZER BRACKET: DX 0.000491375 9.07977e-06 DU -0.79891 0.00464327 DUDX -3174.41 -16.2424 42.2933 PRESSURE: 2193 -4491.67 -100.243 -60.5243 -100.243 -4540.31 17.4388 -60.5243 17.4388 -4175.71 GPRESSURE: 2193 -4487.85 -95.4893 -56.8553 -98.1369 -4537.61 19.341 -65.9586 18.4913 -4171.23 ENERGY: 2193 2569.9322 3612.4637 5572.6689 10.0268 -90354.5843 2138.5980 0.0000 0.0000 0.0000 -76450.8947 0.0000 -76450.8947 -76450.8947 0.0000 -4402.5646 -4398.8961 329585.6008 -4402.5646 -4398.8961 LINE MINIMIZER BRACKET: DX 0.000491375 9.07977e-07 DU -0.79891 0.00233525 DUDX -3174.41 -16.2424 -10.4151 PRESSURE: 2194 -4491.67 -100.24 -60.5234 -100.24 -4540.32 17.4463 -60.5234 17.4463 -4175.73 GPRESSURE: 2194 -4487.85 -95.4883 -56.8546 -98.1353 -4537.62 19.3486 -65.9574 18.4983 -4171.25 ENERGY: 2194 2569.9258 3612.4642 5572.6692 10.0267 -90354.5780 2138.5951 0.0000 0.0000 0.0000 -76450.8970 0.0000 -76450.8970 -76450.8970 0.0000 -4402.5727 -4398.9083 329585.6008 -4402.5727 -4398.9083 LINE MINIMIZER REDUCING GRADIENT FROM 7424.96 TO 7.42496 PRESSURE: 2195 -4493.34 -100.415 -60.2138 -100.415 -4542.63 19.5699 -60.2138 19.5699 -4183.28 GPRESSURE: 2195 -4487.99 -96.1094 -57.1986 -98.4135 -4538.27 21.1152 -64.8074 20.2814 -4175.53 ENERGY: 2195 2570.9903 3612.1977 5572.4127 10.1023 -90360.1651 2140.5609 0.0000 0.0000 0.0000 -76453.9012 0.0000 -76453.9012 -76453.9012 0.0000 -4406.4178 -4400.5962 329585.6008 -4406.4178 -4400.5962 PRESSURE: 2196 -4496.9 -100.478 -59.9059 -100.478 -4546.85 21.6467 -59.9059 21.6467 -4192.52 GPRESSURE: 2196 -4488.3 -96.6623 -57.5418 -98.6032 -4539.09 22.8567 -63.6376 22.0401 -4179.97 ENERGY: 2196 2573.6782 3612.4543 5572.1820 10.2089 -90365.8949 2142.7246 0.0000 0.0000 0.0000 -76454.6469 0.0000 -76454.6469 -76454.6469 0.0000 -4412.0901 -4402.4540 329585.6008 -4412.0901 -4402.4540 PRESSURE: 2197 -4509.28 -100.522 -59.3203 -100.522 -4560.91 25.8061 -59.3203 25.8061 -4215.57 GPRESSURE: 2197 -4488.99 -97.8351 -58.2054 -98.9954 -4541.15 26.4275 -61.286 25.6191 -4188.88 ENERGY: 2197 2583.9490 3614.5383 5571.7983 10.5157 -90377.5270 2147.6836 0.0000 0.0000 0.0000 -76449.0422 0.0000 -76449.0422 -76449.0422 0.0000 -4428.5864 -4406.3415 329585.6008 -4428.5864 -4406.3415 LINE MINIMIZER BRACKET: DX 0.000562557 0.00112511 DU -0.745695 5.60471 DUDX -3309.38 831.907 9213.89 PRESSURE: 2198 -4496.03 -100.459 -60.0024 -100.459 -4545.89 21.2302 -60.0024 21.2302 -4190.61 GPRESSURE: 2198 -4488.2 -96.548 -57.5125 -98.5581 -4538.92 22.5014 -63.9037 21.6825 -4179.1 ENERGY: 2198 2573.0334 3612.3641 5572.2245 10.1859 -90364.7690 2142.2916 0.0000 0.0000 0.0000 -76454.6695 0.0000 -76454.6695 -76454.6695 0.0000 -4410.8429 -4402.0713 329585.6008 -4410.8429 -4402.0713 LINE MINIMIZER BRACKET: DX 0.000454097 0.00010846 DU -0.768286 0.022591 DUDX -3309.38 31.252 831.907 PRESSURE: 2199 -4495.69 -100.464 -60.0542 -100.464 -4545.52 21.0575 -60.0542 21.0575 -4189.81 GPRESSURE: 2199 -4488.15 -96.5126 -57.5099 -98.5516 -4538.86 22.3535 -64.026 21.5348 -4178.73 ENERGY: 2199 2572.7815 3612.3321 5572.2425 10.1766 -90364.3002 2142.1126 0.0000 0.0000 0.0000 -76454.6548 0.0000 -76454.6548 -76454.6548 0.0000 -4410.3419 -4401.9141 329585.6008 -4410.3419 -4401.9141 LINE MINIMIZER BRACKET: DX 4.54097e-05 0.00010846 DU -0.014693 0.022591 DUDX -303.659 31.252 831.907 PRESSURE: 2200 -4495.99 -100.462 -60.0079 -100.462 -4545.85 21.2102 -60.0079 21.2102 -4190.53 GPRESSURE: 2200 -4488.19 -96.5469 -57.5121 -98.5588 -4538.91 22.4841 -63.9165 21.6654 -4179.06 TIMING: 2200 CPU: 22.023, 0.00955418/step Wall: 22.023, 0.00955418/step, 0.00477709 hours remaining, 3646.347656 MB of memory 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 2573.0078 3612.3607 5572.2263 10.1850 -90364.7183 2142.2737 0.0000 0.0000 0.0000 -76454.6648 0.0000 -76454.6648 -76454.6648 0.0000 -4410.7878 -4402.0512 329585.6008 -4410.7878 -4402.0512 LINE MINIMIZER BRACKET: DX 4.54097e-06 0.00010846 DU -0.0046111 0.022591 DUDX -2.29215 31.252 831.907 LINE MINIMIZER REDUCING GRADIENT FROM 7665.56 TO 7.66556 PRESSURE: 2201 -4491.13 -98.9586 -62.157 -98.9586 -4540.51 20.2863 -62.157 20.2863 -4182.23 GPRESSURE: 2201 -4485.64 -96.2041 -60.9927 -97.4378 -4535.42 21.5138 -65.3018 20.2311 -4171.49 ENERGY: 2201 2571.0214 3612.2272 5571.9468 10.2216 -90367.7981 2144.4490 0.0000 0.0000 0.0000 -76457.9321 0.0000 -76457.9321 -76457.9321 0.0000 -4404.6220 -4397.5159 329585.6008 -4404.6220 -4397.5159 PRESSURE: 2202 -4487.96 -97.3982 -64.3123 -97.3982 -4537.01 19.293 -64.3123 19.293 -4175.54 GPRESSURE: 2202 -4483.02 -95.8507 -64.4704 -96.2857 -4532.01 20.4911 -66.6929 18.7413 -4163.97 ENERGY: 2202 2570.3578 3612.5935 5571.6939 10.2738 -90370.9216 2146.8148 0.0000 0.0000 0.0000 -76459.1879 0.0000 -76459.1879 -76459.1879 0.0000 -4400.1707 -4393.0007 329585.6008 -4400.1707 -4393.0007 PRESSURE: 2203 -4486.76 -94.3587 -68.5322 -94.3587 -4535.3 17.3742 -68.5322 17.3742 -4167.06 GPRESSURE: 2203 -4477.67 -95.3814 -71.303 -94.1888 -4525.18 18.5736 -69.3169 15.8749 -4149.13 ENERGY: 2203 2573.0058 3614.8235 5571.2688 10.4246 -90377.2965 2152.1560 0.0000 0.0000 0.0000 -76455.6179 0.0000 -76455.6179 -76455.6179 0.0000 -4396.3735 -4383.9928 329585.6008 -4396.3735 -4383.9928 LINE MINIMIZER BRACKET: DX 0.000548652 0.0010973 DU -1.25576 3.56998 DUDX -4062.78 -445.2 6859.87 PRESSURE: 2204 -4487.54 -97.0709 -64.7536 -97.0709 -4536.52 19.1117 -64.7536 19.1117 -4174.45 GPRESSURE: 2204 -4482.5 -95.77 -65.1744 -96.0469 -4531.32 20.3062 -66.9791 18.4631 -4162.52 ENERGY: 2204 2570.3839 3612.7266 5571.6466 10.2861 -90371.5643 2147.3116 0.0000 0.0000 0.0000 -76459.2096 0.0000 -76459.2096 -76459.2096 0.0000 -4399.5004 -4392.1152 329585.6008 -4399.5004 -4392.1152 LINE MINIMIZER BRACKET: DX 0.00010973 0.000987573 DU -0.0217488 3.59173 DUDX -445.2 280.886 6859.87 PRESSURE: 2205 -4487.66 -97.1756 -64.6287 -97.1756 -4536.67 19.1572 -64.6287 19.1572 -4174.76 GPRESSURE: 2205 -4482.66 -95.8026 -64.9728 -96.1255 -4531.54 20.3524 -66.8997 18.537 -4162.95 ENERGY: 2205 2570.3707 3612.6855 5571.6603 10.2824 -90371.3831 2147.1651 0.0000 0.0000 0.0000 -76459.2190 0.0000 -76459.2190 -76459.2190 0.0000 -4399.6985 -4392.3833 329585.6008 -4399.6985 -4392.3833 LINE MINIMIZER BRACKET: DX 7.75633e-05 3.21671e-05 DU -0.0311079 0.0093591 DUDX -445.2 67.9412 280.886 PRESSURE: 2206 -4487.71 -97.1935 -64.5956 -97.1935 -4536.7 19.1675 -64.5956 19.1675 -4174.83 GPRESSURE: 2206 -4482.72 -95.8032 -64.9202 -96.1373 -4531.59 20.3627 -66.8781 18.5538 -4163.04 ENERGY: 2206 2570.3682 3612.6759 5571.6637 10.2815 -90371.3392 2147.1299 0.0000 0.0000 0.0000 -76459.2200 0.0000 -76459.2200 -76459.2200 0.0000 -4399.7470 -4392.4480 329585.6008 -4399.7470 -4392.4480 LINE MINIMIZER BRACKET: DX 6.98069e-05 7.75633e-06 DU -0.0321626 0.00105478 DUDX -445.2 16.514 67.9412 PRESSURE: 2207 -4487.73 -97.2137 -64.5651 -97.2137 -4536.71 19.1764 -64.5651 19.1764 -4174.9 GPRESSURE: 2207 -4482.75 -95.8075 -64.8737 -96.1519 -4531.61 20.3718 -66.8576 18.5687 -4163.13 ENERGY: 2207 2570.3662 3612.6673 5571.6667 10.2808 -90371.2916 2147.0982 0.0000 0.0000 0.0000 -76459.2125 0.0000 -76459.2125 -76459.2125 0.0000 -4399.7812 -4392.4961 329585.6008 -4399.7812 -4392.4961 LINE MINIMIZER BRACKET: DX 6.98069e-06 7.75633e-06 DU -0.00754245 0.00105478 DUDX -29.6679 16.514 67.9412 PRESSURE: 2208 -4487.71 -97.1965 -64.5945 -97.1965 -4536.71 19.1675 -64.5945 19.1675 -4174.84 GPRESSURE: 2208 -4482.72 -95.8047 -64.9173 -96.1398 -4531.59 20.3628 -66.8781 18.5545 -4163.05 ENERGY: 2208 2570.3680 3612.6750 5571.6640 10.2815 -90371.3354 2147.1267 0.0000 0.0000 0.0000 -76459.2202 0.0000 -76459.2202 -76459.2202 0.0000 -4399.7515 -4392.4540 329585.6008 -4399.7515 -4392.4540 LINE MINIMIZER BRACKET: DX 6.28262e-06 6.98069e-07 DU -0.00776992 0.000227468 DUDX -29.6679 11.9058 16.514 PRESSURE: 2209 -4487.71 -97.1998 -64.5908 -97.1998 -4536.7 19.169 -64.5908 19.169 -4174.84 GPRESSURE: 2209 -4482.72 -95.8068 -64.9122 -96.1428 -4531.59 20.3646 -66.8754 18.5564 -4163.06 ENERGY: 2209 2570.3679 3612.6742 5571.6642 10.2814 -90371.3296 2147.1239 0.0000 0.0000 0.0000 -76459.2180 0.0000 -76459.2180 -76459.2180 0.0000 -4399.7527 -4392.4565 329585.6008 -4399.7527 -4392.4565 LINE MINIMIZER BRACKET: DX 6.28262e-07 6.98069e-07 DU -0.00227006 0.000227468 DUDX 7.76412 11.9058 16.514 PRESSURE: 2210 -4487.71 -97.1965 -64.5945 -97.1965 -4536.71 19.1675 -64.5945 19.1675 -4174.84 GPRESSURE: 2210 -4482.72 -95.8047 -64.9173 -96.1398 -4531.59 20.3628 -66.8781 18.5545 -4163.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 2570.3680 3612.6750 5571.6640 10.2815 -90371.3354 2147.1267 0.0000 0.0000 0.0000 -76459.2202 0.0000 -76459.2202 -76459.2202 0.0000 -4399.7515 -4392.4540 329585.6008 -4399.7515 -4392.4540 LINE MINIMIZER REDUCING GRADIENT FROM 7950.95 TO 7.95095 PRESSURE: 2211 -4488.47 -98.2015 -63.1593 -98.2015 -4539.2 20.2185 -63.1593 20.2185 -4171.06 GPRESSURE: 2211 -4484.92 -98.6975 -64.7729 -97.5236 -4537 21.8252 -65.8655 19.5977 -4162.56 ENERGY: 2211 2567.8143 3613.0219 5571.4267 10.2438 -90374.5947 2149.7812 0.0000 0.0000 0.0000 -76462.3067 0.0000 -76462.3067 -76462.3067 0.0000 -4399.5756 -4394.8262 329585.6008 -4399.5756 -4394.8262 PRESSURE: 2212 -4491.1 -99.1304 -61.6132 -99.1304 -4543.59 21.3116 -61.6132 21.3116 -4168.86 GPRESSURE: 2212 -4487.19 -101.563 -64.521 -98.8673 -4542.5 23.3397 -64.7338 20.695 -4162.06 ENERGY: 2212 2566.7797 3613.9799 5571.2208 10.2318 -90377.8690 2152.6211 0.0000 0.0000 0.0000 -76463.0358 0.0000 -76463.0358 -76463.0358 0.0000 -4401.1822 -4397.2506 329585.6008 -4401.1822 -4397.2506 PRESSURE: 2213 -4502.16 -100.882 -58.5789 -100.882 -4558.2 23.5747 -58.5789 23.5747 -4169.88 GPRESSURE: 2213 -4492.14 -107.351 -64.0835 -101.561 -4553.86 26.4893 -62.4829 22.9861 -4161.77 ENERGY: 2213 2569.2784 3617.7297 5570.9031 10.2847 -90384.7882 2158.9016 0.0000 0.0000 0.0000 -76457.6907 0.0000 -76457.6907 -76457.6907 0.0000 -4410.0816 -4402.5880 329585.6008 -4410.0816 -4402.5880 LINE MINIMIZER BRACKET: DX 0.000533966 0.00106793 DU -0.729081 5.34508 DUDX -3651.28 668.202 9395.54 PRESSURE: 2214 -4490.6 -98.9821 -61.8675 -98.9821 -4542.74 21.1331 -61.8675 21.1331 -4169.11 GPRESSURE: 2214 -4486.87 -101.093 -64.564 -98.6514 -4541.59 23.0902 -64.9225 20.5144 -4162.15 ENERGY: 2214 2566.8453 3613.7805 5571.2525 10.2320 -90377.3471 2152.1413 0.0000 0.0000 0.0000 -76463.0955 0.0000 -76463.0955 -76463.0955 0.0000 -4400.8163 -4396.8697 329585.6008 -4400.8163 -4396.8697 LINE MINIMIZER BRACKET: DX 0.000446241 8.77251e-05 DU -0.788763 0.0596814 DUDX -3651.28 -42.835 668.202 PRESSURE: 2215 -4490.63 -98.994 -61.8364 -98.994 -4542.83 21.1545 -61.8364 21.1545 -4169.08 GPRESSURE: 2215 -4486.88 -101.137 -64.5537 -98.6703 -4541.69 23.1186 -64.898 20.536 -4162.14 ENERGY: 2215 2566.8369 3613.7997 5571.2493 10.2319 -90377.3963 2152.1891 0.0000 0.0000 0.0000 -76463.0893 0.0000 -76463.0893 -76463.0893 0.0000 -4400.8472 -4396.9042 329585.6008 -4400.8472 -4396.9042 LINE MINIMIZER BRACKET: DX 0.000446241 8.77251e-06 DU -0.788763 0.00614373 DUDX -3651.28 -42.835 28.2371 PRESSURE: 2216 -4490.6 -98.9845 -61.8635 -98.9845 -4542.75 21.1343 -61.8635 21.1343 -4169.11 GPRESSURE: 2216 -4486.87 -101.099 -64.5619 -98.6547 -4541.6 23.0919 -64.9191 20.5157 -4162.14 ENERGY: 2216 2566.8444 3613.7824 5571.2522 10.2320 -90377.3509 2152.1461 0.0000 0.0000 0.0000 -76463.0938 0.0000 -76463.0938 -76463.0938 0.0000 -4400.8181 -4396.8718 329585.6008 -4400.8181 -4396.8718 LINE MINIMIZER BRACKET: DX 0.000446241 8.77251e-07 DU -0.788763 0.00170949 DUDX -3651.28 -42.835 -35.7295 PRESSURE: 2217 -4490.6 -98.9821 -61.8675 -98.9821 -4542.74 21.1331 -61.8675 21.1331 -4169.11 GPRESSURE: 2217 -4486.87 -101.093 -64.564 -98.6514 -4541.59 23.0901 -64.9225 20.5144 -4162.15 ENERGY: 2217 2566.8453 3613.7805 5571.2525 10.2320 -90377.3471 2152.1413 0.0000 0.0000 0.0000 -76463.0955 0.0000 -76463.0955 -76463.0955 0.0000 -4400.8163 -4396.8697 329585.6008 -4400.8163 -4396.8697 LINE MINIMIZER REDUCING GRADIENT FROM 6484.33 TO 6.48433 PRESSURE: 2218 -4496.18 -98.2143 -60.2723 -98.2143 -4543.05 21.8254 -60.2723 21.8254 -4176.49 GPRESSURE: 2218 -4491.11 -102.288 -62.8458 -98.8234 -4542.55 24.2231 -63.2521 21.3653 -4169.14 ENERGY: 2218 2566.7823 3614.8059 5571.0744 10.2198 -90383.2087 2154.5347 0.0000 0.0000 0.0000 -76465.7916 0.0000 -76465.7916 -76465.7916 0.0000 -4405.2419 -4400.9330 329585.6008 -4405.2419 -4400.9330 PRESSURE: 2219 -4503.36 -97.4413 -58.7336 -97.4413 -4544.85 22.5024 -58.7336 22.5024 -4185.47 GPRESSURE: 2219 -4495.49 -103.487 -61.1806 -99.0019 -4543.53 25.3325 -61.615 22.1875 -4176.44 ENERGY: 2219 2568.2538 3616.3451 5570.9229 10.2501 -90389.1366 2157.0641 0.0000 0.0000 0.0000 -76466.3005 0.0000 -76466.3005 -76466.3005 0.0000 -4411.2267 -4405.1516 329585.6008 -4411.2267 -4405.1516 PRESSURE: 2220 -4522.33 -95.7166 -55.4708 -95.7166 -4553.27 23.9598 -55.4708 23.9598 -4207.69 GPRESSURE: 2220 -4504.49 -105.759 -57.6179 -99.2313 -4545.85 27.6401 -58.0947 23.9171 -4191.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 2575.8080 3620.9667 5570.6996 10.4396 -90401.1214 2162.5650 0.0000 0.0000 0.0000 -76460.6425 0.0000 -76460.6425 -76460.6425 0.0000 -4427.7613 -4413.9327 329585.6008 -4427.7613 -4413.9327 LINE MINIMIZER BRACKET: DX 0.000587527 0.00117505 DU -0.508957 5.65803 DUDX -2747.7 1003.49 8569.51 PRESSURE: 2221 -4501.36 -97.6548 -59.1397 -97.6548 -4544.22 22.3131 -59.1397 22.3131 -4182.89 GPRESSURE: 2221 -4494.38 -103.168 -61.6212 -98.9575 -4543.26 25.0314 -62.0517 21.9614 -4174.44 ENERGY: 2221 2567.7082 3615.8816 5570.9610 10.2378 -90387.5594 2156.3715 0.0000 0.0000 0.0000 -76466.3993 0.0000 -76466.3993 -76466.3993 0.0000 -4409.4915 -4404.0282 329585.6008 -4409.4915 -4404.0282 LINE MINIMIZER BRACKET: DX 0.000429866 0.000157661 DU -0.607696 0.0987395 DUDX -2747.7 -5.0002 1003.49 LINE MINIMIZER REDUCING GRADIENT FROM 6567.07 TO 6.56707 PRESSURE: 2222 -4499.67 -97.9465 -60.3039 -97.9465 -4550.07 20.4742 -60.3039 20.4742 -4175.47 GPRESSURE: 2222 -4491.69 -104.172 -61.8886 -100.103 -4548.36 24.2602 -61.8738 20.8987 -4167.85 ENERGY: 2222 2568.7730 3616.7288 5570.7838 10.2508 -90394.1095 2158.2309 0.0000 0.0000 0.0000 -76469.3421 0.0000 -76469.3421 -76469.3421 0.0000 -4408.4051 -4402.6348 329585.6008 -4408.4051 -4402.6348 PRESSURE: 2223 -4499.49 -98.2512 -61.4522 -98.2512 -4557.52 18.6553 -61.4522 18.6553 -4169.29 GPRESSURE: 2223 -4489.12 -105.196 -62.1252 -101.26 -4553.59 23.4931 -61.6758 19.8537 -4161.23 ENERGY: 2223 2571.0205 3617.9249 5570.6258 10.2884 -90400.6895 2160.2232 0.0000 0.0000 0.0000 -76470.6066 0.0000 -76470.6066 -76470.6066 0.0000 -4408.7675 -4401.3126 329585.6008 -4408.7675 -4401.3126 PRESSURE: 2224 -4503.23 -98.8005 -63.4833 -98.8005 -4577.22 15.0668 -63.4833 15.0668 -4161.17 GPRESSURE: 2224 -4483.88 -107.201 -62.3033 -103.542 -4564.45 21.9802 -60.9397 17.759 -4148.42 ENERGY: 2224 2579.0732 3621.3649 5570.3671 10.4376 -90414.0002 2164.6432 0.0000 0.0000 0.0000 -76468.1142 0.0000 -76468.1142 -76468.1142 0.0000 -4413.8737 -4398.9174 329585.6008 -4413.8737 -4398.9174 LINE MINIMIZER BRACKET: DX 0.000574455 0.00114891 DU -1.26448 2.49235 DUDX -3698.63 -814.896 5018.37 PRESSURE: 2225 -4499.63 -98.2768 -61.7421 -98.2768 -4559.85 18.1472 -61.7421 18.1472 -4167.81 GPRESSURE: 2225 -4488.36 -105.418 -62.166 -101.52 -4555.06 23.271 -61.5945 19.5503 -4159.4 ENERGY: 2225 2571.8400 3618.3122 5570.5860 10.3030 -90402.4709 2160.7915 0.0000 0.0000 0.0000 -76470.6382 0.0000 -76470.6382 -76470.6382 0.0000 -4409.0930 -4400.9382 329585.6008 -4409.0930 -4400.9382 LINE MINIMIZER BRACKET: DX 0.000156866 0.000992045 DU -0.0315816 2.52394 DUDX -814.896 -24.2068 5018.37 PRESSURE: 2226 -4499.83 -98.3079 -61.9178 -98.3079 -4561.36 17.856 -61.9178 17.856 -4166.97 GPRESSURE: 2226 -4487.94 -105.573 -62.1829 -101.7 -4555.97 23.1609 -61.5348 19.3903 -4158.3 ENERGY: 2226 2572.4040 3618.5706 5570.5615 10.3131 -90403.6262 2161.1564 0.0000 0.0000 0.0000 -76470.6206 0.0000 -76470.6206 -76470.6206 0.0000 -4409.3865 -4400.7371 329585.6008 -4409.3865 -4400.7371 LINE MINIMIZER BRACKET: DX 0.000156866 9.92045e-05 DU -0.0315816 0.0176105 DUDX -814.896 -24.2068 476.78 PRESSURE: 2227 -4499.64 -98.2859 -61.7483 -98.2859 -4560 18.1224 -61.7483 18.1224 -4167.71 GPRESSURE: 2227 -4488.31 -105.439 -62.1555 -101.544 -4555.15 23.2641 -61.5773 19.5388 -4159.29 ENERGY: 2227 2571.8948 3618.3376 5570.5835 10.3040 -90402.5840 2160.8278 0.0000 0.0000 0.0000 -76470.6363 0.0000 -76470.6363 -76470.6363 0.0000 -4409.1176 -4400.9155 329585.6008 -4409.1176 -4400.9155 LINE MINIMIZER BRACKET: DX 0.000156866 9.92045e-06 DU -0.0315816 0.00190434 DUDX -814.896 -24.2068 25.8855 PRESSURE: 2228 -4499.63 -98.2775 -61.7437 -98.2775 -4559.86 18.1439 -61.7437 18.1439 -4167.8 GPRESSURE: 2228 -4488.35 -105.42 -62.166 -101.522 -4555.06 23.2696 -61.5937 19.5484 -4159.39 ENERGY: 2228 2571.8455 3618.3147 5570.5857 10.3031 -90402.4822 2160.7951 0.0000 0.0000 0.0000 -76470.6380 0.0000 -76470.6380 -76470.6380 0.0000 -4409.0954 -4400.9359 329585.6008 -4409.0954 -4400.9359 LINE MINIMIZER BRACKET: DX 0.000156866 9.92045e-07 DU -0.0315816 0.000156073 DUDX -814.896 -24.2068 -19.1986 PRESSURE: 2229 -4499.63 -98.2768 -61.7421 -98.2768 -4559.85 18.1472 -61.7421 18.1472 -4167.81 GPRESSURE: 2229 -4488.36 -105.418 -62.166 -101.52 -4555.06 23.271 -61.5945 19.5504 -4159.4 ENERGY: 2229 2571.8400 3618.3122 5570.5860 10.3030 -90402.4709 2160.7915 0.0000 0.0000 0.0000 -76470.6382 0.0000 -76470.6382 -76470.6382 0.0000 -4409.0930 -4400.9382 329585.6008 -4409.0930 -4400.9382 LINE MINIMIZER REDUCING GRADIENT FROM 10618.9 TO 10.6189 PRESSURE: 2230 -4496.88 -100.428 -59.8379 -100.428 -4553.24 17.2346 -59.8379 17.2346 -4164.2 GPRESSURE: 2230 -4486.49 -107.064 -60.4325 -103.416 -4548.44 22.4451 -58.796 19.2853 -4156.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 2571.0555 3618.6434 5570.3623 10.3120 -90408.0687 2162.8145 0.0000 0.0000 0.0000 -76474.8810 0.0000 -76474.8810 -76474.8810 0.0000 -4404.7731 -4397.2102 329585.6008 -4404.7731 -4397.2102 PRESSURE: 2231 -4496.13 -102.632 -57.8882 -102.632 -4549.18 16.2765 -57.8882 16.2765 -4162.74 GPRESSURE: 2231 -4484.37 -108.778 -58.6378 -105.372 -4542.03 21.5619 -55.9192 18.9435 -4154.1 ENERGY: 2231 2571.5081 3619.3176 5570.1558 10.3316 -90413.7521 2165.0682 0.0000 0.0000 0.0000 -76477.3708 0.0000 -76477.3708 -76477.3708 0.0000 -4402.6807 -4393.4986 329585.6008 -4402.6807 -4393.4986 PRESSURE: 2232 -4501.25 -107.079 -54.1186 -107.079 -4548.68 14.5725 -54.1186 14.5725 -4165.8 GPRESSURE: 2232 -4479.95 -112.322 -55.1438 -109.376 -4529.78 19.9056 -50.1912 18.3746 -4148.83 ENERGY: 2232 2576.1652 3621.6970 5569.7945 10.4029 -90425.4997 2170.3538 0.0000 0.0000 0.0000 -76477.0863 0.0000 -76477.0863 -76477.0863 0.0000 -4405.2410 -4386.1875 329585.6008 -4405.2410 -4386.1875 LINE MINIMIZER BRACKET: DX 0.000482377 0.000964755 DU -2.48972 0.284466 DUDX -7016.82 -3365.26 4156.84 PRESSURE: 2233 -4497.53 -104.672 -56.143 -104.672 -4547.74 15.4518 -56.143 15.4518 -4163.13 GPRESSURE: 2233 -4482.5 -110.394 -57.0249 -107.201 -4536.36 20.7722 -53.2927 18.6605 -4151.67 ENERGY: 2233 2573.0235 3620.2405 5569.9812 10.3590 -90419.1316 2167.3615 0.0000 0.0000 0.0000 -76478.1658 0.0000 -76478.1658 -76478.1658 0.0000 -4402.7974 -4390.1756 329585.6008 -4402.7974 -4390.1756 LINE MINIMIZER BRACKET: DX 0.000443517 0.000521238 DU -0.795069 1.07953 DUDX -3365.26 50.4883 4156.84 PRESSURE: 2234 -4497.32 -104.466 -56.329 -104.466 -4547.78 15.5458 -56.329 15.5458 -4163.03 GPRESSURE: 2234 -4482.71 -110.23 -57.1977 -107.016 -4536.91 20.8616 -53.5655 18.7008 -4151.92 ENERGY: 2234 2572.8243 3620.1352 5569.9980 10.3559 -90418.5948 2167.1221 0.0000 0.0000 0.0000 -76478.1594 0.0000 -76478.1594 -76478.1594 0.0000 -4402.7074 -4390.5143 329585.6008 -4402.7074 -4390.5143 LINE MINIMIZER BRACKET: DX 4.43517e-05 0.000521238 DU -0.0064843 1.07953 DUDX -294.128 50.4883 4156.84 PRESSURE: 2235 -4497.5 -104.652 -56.17 -104.652 -4547.74 15.4671 -56.17 15.4671 -4163.11 GPRESSURE: 2235 -4482.53 -110.379 -57.0498 -107.184 -4536.43 20.7874 -53.3304 18.6689 -4151.7 ENERGY: 2235 2572.9973 3620.2268 5569.9833 10.3586 -90419.0635 2167.3307 0.0000 0.0000 0.0000 -76478.1667 0.0000 -76478.1667 -76478.1667 0.0000 -4402.7859 -4390.2203 329585.6008 -4402.7859 -4390.2203 LINE MINIMIZER BRACKET: DX 3.86594e-05 5.69232e-06 DU -0.00737947 0.000895168 DUDX -294.128 6.32677 50.4883 LINE MINIMIZER REDUCING GRADIENT FROM 10488 TO 10.488 PRESSURE: 2236 -4483.01 -101.4 -56.3084 -101.4 -4533.98 14.7168 -56.3084 14.7168 -4153.97 GPRESSURE: 2236 -4474.3 -105.992 -57.791 -102.701 -4527.15 18.773 -52.7281 17.2847 -4146.7 ENERGY: 2236 2570.9674 3618.7193 5569.7508 10.2463 -90421.3678 2169.7019 0.0000 0.0000 0.0000 -76481.9822 0.0000 -76481.9822 -76481.9822 0.0000 -4390.3217 -4382.7157 329585.6008 -4390.3217 -4382.7157 PRESSURE: 2237 -4470.6 -98.2188 -56.4456 -98.2188 -4522.61 13.8654 -56.4456 13.8654 -4147.06 GPRESSURE: 2237 -4465.9 -101.712 -58.5142 -98.3152 -4517.89 16.6376 -52.1011 15.7625 -4141.88 ENERGY: 2237 2570.8449 3617.6701 5569.5419 10.1673 -90423.6784 2172.3257 0.0000 0.0000 0.0000 -76483.1287 0.0000 -76483.1287 -76483.1287 0.0000 -4380.0898 -4375.2246 329585.6008 -4380.0898 -4375.2246 PRESSURE: 2238 -4452.06 -91.867 -56.6304 -91.867 -4508.06 12.4202 -56.6304 12.4202 -4139.33 GPRESSURE: 2238 -4448.55 -93.26 -59.8465 -89.6643 -4500.5 12.5593 -50.6827 12.8715 -4132.22 ENERGY: 2238 2576.3191 3616.9495 5569.1953 10.1100 -90428.5246 2178.4211 0.0000 0.0000 0.0000 -76477.5295 0.0000 -76477.5295 -76477.5295 0.0000 -4366.4799 -4360.4241 329585.6008 -4366.4799 -4360.4241 LINE MINIMIZER BRACKET: DX 0.000484391 0.000968782 DU -1.14646 5.59912 DUDX -5151.5 217.774 11119.3 PRESSURE: 2239 -4471.71 -98.5607 -56.4289 -98.5607 -4523.59 13.9551 -56.4289 13.9551 -4147.65 GPRESSURE: 2239 -4466.71 -102.164 -58.4382 -98.778 -4518.76 16.8574 -52.1648 15.9212 -4142.36 ENERGY: 2239 2570.7714 3617.7544 5569.5617 10.1737 -90423.4219 2172.0513 0.0000 0.0000 0.0000 -76483.1095 0.0000 -76483.1095 -76483.1095 0.0000 -4380.9836 -4375.9435 329585.6008 -4380.9836 -4375.9435 LINE MINIMIZER BRACKET: DX 4.84391e-05 0.000968782 DU -0.0191861 5.59912 DUDX -320.845 217.774 11119.3 PRESSURE: 2240 -4470.76 -98.2801 -56.4379 -98.2801 -4522.76 13.8805 -56.4379 13.8805 -4147.16 GPRESSURE: 2240 -4466 -101.793 -58.4954 -98.3975 -4518.03 16.676 -52.1073 15.7909 -4141.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 2570.8304 3617.6847 5569.5454 10.1684 -90423.6153 2172.2768 0.0000 0.0000 0.0000 -76483.1096 0.0000 -76483.1096 -76483.1096 0.0000 -4380.2261 -4375.3315 329585.6008 -4380.2261 -4375.3315 LINE MINIMIZER BRACKET: DX 8.59216e-06 0.000968782 DU -0.0190276 5.59912 DUDX 122.191 217.774 11119.3 PRESSURE: 2241 -4470.6 -98.2188 -56.4456 -98.2188 -4522.61 13.8654 -56.4456 13.8654 -4147.06 GPRESSURE: 2241 -4465.9 -101.712 -58.5141 -98.3152 -4517.89 16.6376 -52.1011 15.7625 -4141.88 ENERGY: 2241 2570.8449 3617.6701 5569.5419 10.1673 -90423.6784 2172.3257 0.0000 0.0000 0.0000 -76483.1286 0.0000 -76483.1286 -76483.1286 0.0000 -4380.0898 -4375.2246 329585.6008 -4380.0898 -4375.2246 LINE MINIMIZER REDUCING GRADIENT FROM 9819.85 TO 9.81985 PRESSURE: 2242 -4463.34 -100.01 -57.9702 -100.01 -4529.66 16.4198 -57.9702 16.4198 -4139.72 GPRESSURE: 2242 -4464.03 -102.209 -60.0493 -99.3436 -4529.03 18.8815 -53.1515 17.8771 -4140.87 ENERGY: 2242 2569.3390 3615.7785 5569.3076 10.0891 -90426.1047 2175.1108 0.0000 0.0000 0.0000 -76486.4797 0.0000 -76486.4797 -76486.4797 0.0000 -4377.5729 -4377.9751 329585.6008 -4377.5729 -4377.9751 PRESSURE: 2243 -4458.34 -101.752 -59.6471 -101.752 -4539.33 19.0642 -59.6471 19.0642 -4134.41 GPRESSURE: 2243 -4462.29 -102.693 -61.7066 -100.356 -4540.56 21.1785 -54.3202 20.0416 -4139.94 ENERGY: 2243 2569.7445 3614.4937 5569.1029 10.0676 -90428.6590 2178.1365 0.0000 0.0000 0.0000 -76487.1138 0.0000 -76487.1138 -76487.1138 0.0000 -4377.3634 -4380.9304 329585.6008 -4377.3634 -4380.9304 PRESSURE: 2244 -4454.7 -105.02 -63.3735 -105.02 -4566.36 24.8994 -63.3735 24.8994 -4130.56 GPRESSURE: 2244 -4458.77 -103.535 -65.3221 -102.27 -4564.57 26.2537 -56.9422 24.8151 -4139.03 ENERGY: 2244 2576.2877 3613.7482 5568.7814 10.1917 -90434.2300 2185.0011 0.0000 0.0000 0.0000 -76480.2200 0.0000 -76480.2200 -76480.2200 0.0000 -4383.8719 -4387.4539 329585.6008 -4383.8719 -4387.4539 LINE MINIMIZER BRACKET: DX 0.000492023 0.000984046 DU -0.634125 6.89389 DUDX -4218.18 1415.65 12842.1 PRESSURE: 2245 -4459.45 -101.327 -59.18 -101.327 -4536.55 18.3486 -59.18 18.3486 -4135.62 GPRESSURE: 2245 -4462.75 -102.594 -61.2484 -100.12 -4537.5 20.5543 -53.9894 19.4539 -4140.18 ENERGY: 2245 2569.4538 3614.7713 5569.1536 10.0678 -90427.9835 2177.3202 0.0000 0.0000 0.0000 -76487.2167 0.0000 -76487.2167 -76487.2167 0.0000 -4377.2026 -4380.1440 329585.6008 -4377.2026 -4380.1440 LINE MINIMIZER BRACKET: DX 0.000363248 0.000128775 DU -0.736973 0.102848 DUDX -4218.18 -62.7533 1415.65 PRESSURE: 2246 -4459.32 -101.382 -59.2308 -101.382 -4536.82 18.4123 -59.2308 18.4123 -4135.5 GPRESSURE: 2246 -4462.69 -102.616 -61.2985 -100.156 -4537.81 20.6082 -54.0272 19.5045 -4140.17 ENERGY: 2246 2569.4770 3614.7417 5569.1484 10.0676 -90428.0498 2177.4011 0.0000 0.0000 0.0000 -76487.2140 0.0000 -76487.2140 -76487.2140 0.0000 -4377.2106 -4380.2207 329585.6008 -4377.2106 -4380.2207 LINE MINIMIZER BRACKET: DX 0.000363248 1.28775e-05 DU -0.736973 0.00270832 DUDX -4218.18 -62.7533 84.9572 PRESSURE: 2247 -4459.43 -101.336 -59.1858 -101.336 -4536.57 18.3611 -59.1858 18.3611 -4135.59 GPRESSURE: 2247 -4462.74 -102.6 -61.2542 -100.127 -4537.53 20.5657 -53.9936 19.4652 -4140.17 ENERGY: 2247 2569.4564 3614.7679 5569.1530 10.0678 -90427.9866 2177.3295 0.0000 0.0000 0.0000 -76487.2120 0.0000 -76487.2120 -76487.2120 0.0000 -4377.1982 -4380.1475 329585.6008 -4377.1982 -4380.1475 LINE MINIMIZER BRACKET: DX 0.000363248 1.47967e-06 DU -0.736973 0.00473363 DUDX -4218.18 -62.7533 -45.7852 PRESSURE: 2248 -4459.45 -101.327 -59.18 -101.327 -4536.55 18.3486 -59.18 18.3486 -4135.62 GPRESSURE: 2248 -4462.75 -102.594 -61.2484 -100.12 -4537.5 20.5543 -53.9894 19.4539 -4140.18 ENERGY: 2248 2569.4538 3614.7713 5569.1536 10.0678 -90427.9835 2177.3202 0.0000 0.0000 0.0000 -76487.2167 0.0000 -76487.2167 -76487.2167 0.0000 -4377.2026 -4380.1440 329585.6008 -4377.2026 -4380.1440 LINE MINIMIZER REDUCING GRADIENT FROM 7617.26 TO 7.61726 PRESSURE: 2249 -4463.15 -101.628 -60.4819 -101.628 -4539 17.6005 -60.4819 17.6005 -4140.5 GPRESSURE: 2249 -4463.27 -101.491 -61.9319 -100.553 -4536.13 19.7675 -55.9138 18.8404 -4143.27 ENERGY: 2249 2569.8540 3614.0035 5568.9819 10.0583 -90433.2705 2179.9270 0.0000 0.0000 0.0000 -76490.4458 0.0000 -76490.4458 -76490.4458 0.0000 -4380.8834 -4380.8881 329585.6008 -4380.8834 -4380.8881 PRESSURE: 2250 -4468.46 -102.018 -61.7671 -102.018 -4543.27 16.7804 -61.7671 16.7804 -4147.37 GPRESSURE: 2250 -4463.77 -100.501 -62.5801 -101.111 -4534.83 18.8881 -57.8014 18.1259 -4146.84 TIMING: 2250 CPU: 22.5075, 0.00969098/step Wall: 22.5075, 0.00969098/step, 0.00471089 hours remaining, 3646.347656 MB of memory 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 2571.6230 3613.7393 5568.8404 10.0835 -90438.6973 2182.7055 0.0000 0.0000 0.0000 -76491.7056 0.0000 -76491.7056 -76491.7056 0.0000 -4386.3674 -4381.8100 329585.6008 -4386.3674 -4381.8100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 WRITING COORDINATES TO DCD FILE AT STEP 2250 WRITING COORDINATES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART COORDINATES The last position output (seq=2250) takes 0.012 seconds, 3646.348 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4483.87 -102.702 -64.7391 -102.702 -4557.45 15.3233 -64.7391 15.3233 -4165.81 GPRESSURE: 2251 -4464.65 -98.5069 -64.255 -102.227 -4532.62 17.2497 -61.9462 16.8256 -4154.12 ENERGY: 2251 2579.2825 3614.7223 5568.6477 10.2374 -90449.7052 2188.8399 0.0000 0.0000 0.0000 -76487.9754 0.0000 -76487.9754 -76487.9754 0.0000 -4402.3766 -4383.7991 329585.6008 -4402.3766 -4383.7991 LINE MINIMIZER BRACKET: DX 0.000560569 0.00112114 DU -1.25981 3.73021 DUDX -3973.39 -304.638 7148.54 PRESSURE: 2252 -4469.65 -102.08 -62.063 -102.08 -4544.35 16.6217 -62.063 16.6217 -4148.93 GPRESSURE: 2252 -4463.79 -100.29 -62.7464 -101.212 -4534.58 18.7152 -58.2172 17.9888 -4147.55 ENERGY: 2252 2572.1413 3613.7469 5568.8157 10.0926 -90439.7671 2183.2831 0.0000 0.0000 0.0000 -76491.6875 0.0000 -76491.6875 -76491.6875 0.0000 -4387.6415 -4381.9755 329585.6008 -4387.6415 -4381.9755 LINE MINIMIZER BRACKET: DX 0.000560569 0.000112114 DU -1.25981 0.0181174 DUDX -3973.39 -304.638 433.051 PRESSURE: 2253 -4468.83 -102.03 -61.8536 -102.03 -4543.61 16.7322 -61.8536 16.7322 -4147.87 GPRESSURE: 2253 -4463.76 -100.425 -62.6227 -101.134 -4534.74 18.8348 -57.9275 18.0845 -4147.06 ENERGY: 2253 2571.7863 3613.7396 5568.8322 10.0863 -90439.0395 2182.8934 0.0000 0.0000 0.0000 -76491.7017 0.0000 -76491.7017 -76491.7017 0.0000 -4386.7679 -4381.8562 329585.6008 -4386.7679 -4381.8562 LINE MINIMIZER BRACKET: DX 0.000560569 3.66275e-05 DU -1.25981 0.00388024 DUDX -3973.39 -304.638 -63.6353 PRESSURE: 2254 -4468.46 -102.018 -61.7671 -102.018 -4543.27 16.7804 -61.7671 16.7804 -4147.37 GPRESSURE: 2254 -4463.77 -100.501 -62.5801 -101.111 -4534.83 18.8881 -57.8014 18.1259 -4146.84 ENERGY: 2254 2571.6230 3613.7393 5568.8404 10.0835 -90438.6973 2182.7055 0.0000 0.0000 0.0000 -76491.7056 0.0000 -76491.7056 -76491.7056 0.0000 -4386.3674 -4381.8100 329585.6008 -4386.3674 -4381.8100 LINE MINIMIZER REDUCING GRADIENT FROM 7092.43 TO 7.09243 PRESSURE: 2255 -4470.96 -100.799 -60.0721 -100.799 -4545.46 18.6122 -60.0721 18.6122 -4151.82 GPRESSURE: 2255 -4462.18 -98.0739 -61.2186 -99.0549 -4531.41 20.2665 -57.5551 20.1971 -4145.31 ENERGY: 2255 2572.4122 3613.3987 5568.7022 10.0658 -90444.4650 2184.9145 0.0000 0.0000 0.0000 -76494.9715 0.0000 -76494.9715 -76494.9715 0.0000 -4389.4115 -4379.6342 329585.6008 -4389.4115 -4379.6342 PRESSURE: 2256 -4474.91 -99.536 -58.5119 -99.536 -4549.35 20.3898 -58.5119 20.3898 -4157.68 GPRESSURE: 2256 -4460.6 -95.6432 -59.9709 -96.9982 -4528.1 21.5655 -57.4335 22.1741 -4143.86 ENERGY: 2256 2574.3960 3613.5262 5568.5901 10.0684 -90450.2752 2187.2870 0.0000 0.0000 0.0000 -76496.4075 0.0000 -76496.4075 -76496.4075 0.0000 -4393.9808 -4377.5184 329585.6008 -4393.9808 -4377.5184 PRESSURE: 2257 -4486.6 -96.9695 -55.2145 -96.9695 -4562.16 24.0593 -55.2145 24.0593 -4173.72 GPRESSURE: 2257 -4456.82 -90.8377 -57.3025 -92.9737 -4521.76 24.176 -57.0174 26.1499 -4141.23 ENERGY: 2257 2581.9778 3615.1838 5568.4444 10.1349 -90461.8805 2192.5628 0.0000 0.0000 0.0000 -76493.5769 0.0000 -76493.5769 -76493.5769 0.0000 -4407.4919 -4373.2713 329585.6008 -4407.4919 -4373.2713 LINE MINIMIZER BRACKET: DX 0.000581567 0.00116313 DU -1.43596 2.83052 DUDX -3968.41 -820.622 5574.09 PRESSURE: 2258 -4476.12 -99.2445 -58.1123 -99.2445 -4550.57 20.8551 -58.1123 20.8551 -4159.43 GPRESSURE: 2258 -4460.17 -95.0597 -59.651 -96.5114 -4527.25 21.9003 -57.3951 22.6854 -4143.55 ENERGY: 2258 2575.0856 3613.6322 5568.5659 10.0723 -90451.7451 2187.9123 0.0000 0.0000 0.0000 -76496.4768 0.0000 -76496.4768 -76496.4768 0.0000 -4395.3706 -4376.9910 329585.6008 -4395.3706 -4376.9910 LINE MINIMIZER BRACKET: DX 0.000146658 0.00101648 DU -0.0693244 2.89985 DUDX -820.622 -22.0209 5574.09 PRESSURE: 2259 -4477.02 -99.0328 -57.8365 -99.0328 -4551.54 21.1745 -57.8365 21.1745 -4160.64 GPRESSURE: 2259 -4459.89 -94.6488 -59.4287 -96.1691 -4526.73 22.1304 -57.3703 23.0363 -4143.28 ENERGY: 2259 2575.6085 3613.7231 5568.5501 10.0758 -90452.7734 2188.3522 0.0000 0.0000 0.0000 -76496.4637 0.0000 -76496.4637 -76496.4637 0.0000 -4396.3996 -4376.6375 329585.6008 -4396.3996 -4376.6375 LINE MINIMIZER BRACKET: DX 0.000146658 0.000101648 DU -0.0693244 0.0130893 DUDX -820.622 -22.0209 532.814 PRESSURE: 2260 -4476.22 -99.2338 -58.0932 -99.2338 -4550.67 20.8867 -58.0932 20.8867 -4159.55 GPRESSURE: 2260 -4460.16 -95.0283 -59.6372 -96.4883 -4527.21 21.9223 -57.4014 22.7197 -4143.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 2575.1363 3613.6406 5568.5643 10.0726 -90451.8573 2187.9560 0.0000 0.0000 0.0000 -76496.4875 0.0000 -76496.4875 -76496.4875 0.0000 -4395.4825 -4376.9668 329585.6008 -4395.4825 -4376.9668 LINE MINIMIZER BRACKET: DX 1.01648e-05 9.14829e-05 DU -0.0106854 0.0237746 DUDX -22.0209 33.4812 532.814 PRESSURE: 2261 -4476.21 -99.2352 -58.096 -99.2352 -4550.67 20.8838 -58.096 20.8838 -4159.54 GPRESSURE: 2261 -4460.16 -95.0317 -59.6396 -96.4909 -4527.22 21.9205 -57.4018 22.7164 -4143.53 ENERGY: 2261 2575.1312 3613.6398 5568.5645 10.0726 -90451.8479 2187.9517 0.0000 0.0000 0.0000 -76496.4882 0.0000 -76496.4882 -76496.4882 0.0000 -4395.4734 -4376.9713 329585.6008 -4395.4734 -4376.9713 LINE MINIMIZER BRACKET: DX 9.14829e-06 1.01648e-06 DU -0.0114297 0.000744295 DUDX -22.0209 27.935 33.4812 PRESSURE: 2262 -4476.2 -99.2372 -58.0987 -99.2372 -4550.66 20.8811 -58.0987 20.8811 -4159.53 GPRESSURE: 2262 -4460.17 -95.0355 -59.6418 -96.494 -4527.23 21.9186 -57.4022 22.7134 -4143.53 ENERGY: 2262 2575.1266 3613.6390 5568.5646 10.0726 -90451.8388 2187.9477 0.0000 0.0000 0.0000 -76496.4883 0.0000 -76496.4883 -76496.4883 0.0000 -4395.4644 -4376.9746 329585.6008 -4395.4644 -4376.9746 LINE MINIMIZER BRACKET: DX 8.23346e-06 9.14829e-07 DU -0.0115018 7.2109e-05 DUDX -22.0209 22.9473 27.935 PRESSURE: 2263 -4476.19 -99.2378 -58.096 -99.2378 -4550.65 20.8795 -58.096 20.8795 -4159.52 GPRESSURE: 2263 -4460.16 -95.0377 -59.6386 -96.4957 -4527.23 21.9178 -57.3976 22.7117 -4143.53 ENERGY: 2263 2575.1225 3613.6383 5568.5647 10.0725 -90451.8276 2187.9442 0.0000 0.0000 0.0000 -76496.4853 0.0000 -76496.4853 -76496.4853 0.0000 -4395.4529 -4376.9742 329585.6008 -4395.4529 -4376.9742 LINE MINIMIZER BRACKET: DX 8.23346e-07 9.14829e-07 DU -0.00297195 7.2109e-05 DUDX 18.4562 22.9473 27.935 PRESSURE: 2264 -4476.2 -99.2372 -58.0987 -99.2372 -4550.66 20.8811 -58.0987 20.8811 -4159.53 GPRESSURE: 2264 -4460.17 -95.0355 -59.6418 -96.494 -4527.23 21.9186 -57.4022 22.7134 -4143.53 ENERGY: 2264 2575.1266 3613.6390 5568.5646 10.0726 -90451.8388 2187.9477 0.0000 0.0000 0.0000 -76496.4883 0.0000 -76496.4883 -76496.4883 0.0000 -4395.4644 -4376.9747 329585.6008 -4395.4644 -4376.9747 LINE MINIMIZER REDUCING GRADIENT FROM 8594.73 TO 8.59473 PRESSURE: 2265 -4472.71 -103.503 -56.7241 -103.503 -4549.75 21.6898 -56.7241 21.6898 -4155.31 GPRESSURE: 2265 -4459.2 -99.221 -59.8899 -101.279 -4529.28 22.5903 -57.6901 23.5659 -4139.46 ENERGY: 2265 2574.4392 3613.3682 5568.3966 10.0525 -90455.9416 2189.9664 0.0000 0.0000 0.0000 -76499.7188 0.0000 -76499.7188 -76499.7188 0.0000 -4392.5893 -4375.9763 329585.6008 -4392.5893 -4375.9763 PRESSURE: 2266 -4471.04 -107.818 -55.4871 -107.818 -4550.79 22.4025 -55.4871 22.4025 -4153.02 GPRESSURE: 2266 -4458.19 -103.508 -60.253 -106.172 -4531.32 23.1243 -58.0815 24.2775 -4135.61 ENERGY: 2266 2575.2712 3613.5648 5568.2555 10.0584 -90460.1393 2192.2478 0.0000 0.0000 0.0000 -76500.7417 0.0000 -76500.7417 -76500.7417 0.0000 -4391.6147 -4375.0420 329585.6008 -4391.6147 -4375.0420 PRESSURE: 2267 -4472.61 -116.399 -53.3497 -116.399 -4559.57 23.9461 -53.3497 23.9461 -4153.85 GPRESSURE: 2267 -4455.46 -112.17 -61.2318 -116.061 -4536.15 24.1834 -59.1976 25.633 -4128.27 ENERGY: 2267 2581.5251 3615.3585 5568.0539 10.1471 -90468.8564 2197.6706 0.0000 0.0000 0.0000 -76496.1011 0.0000 -76496.1011 -76496.1011 0.0000 -4395.3448 -4373.2948 329585.6008 -4395.3448 -4373.2948 LINE MINIMIZER BRACKET: DX 0.000512022 0.00102404 DU -1.02293 4.64066 DUDX -4255.84 118.547 9035.9 PRESSURE: 2268 -4471.13 -107.405 -55.5996 -107.405 -4550.67 22.3249 -55.5996 22.3249 -4153.21 GPRESSURE: 2268 -4458.3 -103.097 -60.2057 -105.699 -4531.19 23.0668 -58.0319 24.2037 -4136.04 ENERGY: 2268 2575.1194 3613.5241 5568.2684 10.0566 -90459.7527 2192.0074 0.0000 0.0000 0.0000 -76500.7768 0.0000 -76500.7768 -76500.7768 0.0000 -4391.6709 -4375.1771 329585.6008 -4391.6709 -4375.1771 LINE MINIMIZER BRACKET: DX 0.00046082 5.12022e-05 DU -1.05798 0.0350547 DUDX -4255.84 -320.872 118.547 PRESSURE: 2269 -4471.12 -107.467 -55.5819 -107.467 -4550.68 22.3384 -55.5819 22.3384 -4153.18 GPRESSURE: 2269 -4458.29 -103.158 -60.2129 -105.77 -4531.21 23.0767 -58.04 24.2169 -4135.96 ENERGY: 2269 2575.1426 3613.5303 5568.2663 10.0569 -90459.8124 2192.0456 0.0000 0.0000 0.0000 -76500.7708 0.0000 -76500.7708 -76500.7708 0.0000 -4391.6586 -4375.1536 329585.6008 -4391.6586 -4375.1536 LINE MINIMIZER BRACKET: DX 0.00046082 8.16972e-06 DU -1.05798 0.0060175 DUDX -4255.84 -320.872 -250.794 PRESSURE: 2270 -4471.13 -107.405 -55.5996 -107.405 -4550.67 22.3249 -55.5996 22.3249 -4153.21 GPRESSURE: 2270 -4458.3 -103.097 -60.2057 -105.699 -4531.19 23.0668 -58.0319 24.2037 -4136.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 2575.1194 3613.5241 5568.2684 10.0566 -90459.7527 2192.0074 0.0000 0.0000 0.0000 -76500.7768 0.0000 -76500.7768 -76500.7768 0.0000 -4391.6709 -4375.1771 329585.6008 -4391.6709 -4375.1771 LINE MINIMIZER REDUCING GRADIENT FROM 9283.51 TO 9.28351 PRESSURE: 2271 -4458.85 -104.864 -56.8103 -104.864 -4537.3 19.4364 -56.8103 19.4364 -4144.14 GPRESSURE: 2271 -4451.22 -101.999 -62.6444 -106.16 -4527.12 19.8044 -60.0262 20.984 -4131.89 ENERGY: 2271 2573.1466 3613.5379 5568.0819 10.0616 -90462.8491 2193.7229 0.0000 0.0000 0.0000 -76504.2982 0.0000 -76504.2982 -76504.2982 0.0000 -4380.0961 -4370.0794 329585.6008 -4380.0961 -4370.0794 PRESSURE: 2272 -4448.39 -102.354 -58.117 -102.354 -4526.2 16.6115 -58.117 16.6115 -4137.11 GPRESSURE: 2272 -4443.98 -100.994 -65.1208 -106.694 -4523.23 16.5655 -62.071 17.7779 -4128.01 ENERGY: 2272 2572.6834 3613.9972 5567.9186 10.0985 -90466.0772 2195.6968 0.0000 0.0000 0.0000 -76505.6826 0.0000 -76505.6826 -76505.6826 0.0000 -4370.5689 -4365.0728 329585.6008 -4370.5689 -4365.0728 PRESSURE: 2273 -4432.98 -97.1721 -60.9515 -97.1721 -4510.75 11.2796 -60.9515 11.2796 -4128.45 GPRESSURE: 2273 -4429.07 -98.9782 -70.1863 -107.751 -4515.86 10.2697 -66.3374 11.5214 -4120.31 ENERGY: 2273 2576.2744 3616.2548 5567.6610 10.2691 -90472.7311 2200.4528 0.0000 0.0000 0.0000 -76501.8189 0.0000 -76501.8189 -76501.8189 0.0000 -4357.3924 -4355.0797 329585.6008 -4357.3924 -4355.0797 LINE MINIMIZER BRACKET: DX 0.000500599 0.0010012 DU -1.3844 3.86366 DUDX -4897.2 -510.702 8321.31 PRESSURE: 2274 -4446.5 -101.842 -58.4201 -101.842 -4524.27 16.057 -58.4201 16.057 -4135.9 GPRESSURE: 2274 -4442.5 -100.786 -65.6531 -106.797 -4522.48 15.9233 -62.5199 17.1404 -4127.22 ENERGY: 2274 2572.7715 3614.1426 5567.8887 10.1098 -90466.7232 2196.1233 0.0000 0.0000 0.0000 -76505.6874 0.0000 -76505.6874 -76505.6874 0.0000 -4368.8905 -4364.0655 329585.6008 -4368.8905 -4364.0655 LINE MINIMIZER BRACKET: DX 0.00010012 0.000901078 DU -0.00479516 3.86846 DUDX -510.702 368.066 8321.31 PRESSURE: 2275 -4447.33 -102.074 -58.2841 -102.074 -4525.12 16.2975 -58.2841 16.2975 -4136.41 GPRESSURE: 2275 -4443.15 -100.882 -65.4159 -106.756 -4522.82 16.2038 -62.3215 17.4173 -4127.55 ENERGY: 2275 2572.7251 3614.0761 5567.9018 10.1046 -90466.4327 2195.9333 0.0000 0.0000 0.0000 -76505.6917 0.0000 -76505.6917 -76505.6917 0.0000 -4369.6182 -4364.5060 329585.6008 -4369.6182 -4364.5060 LINE MINIMIZER BRACKET: DX 5.58239e-05 4.42959e-05 DU -0.00913763 0.00434247 DUDX -510.702 -20.7743 368.066 PRESSURE: 2276 -4447.25 -102.055 -58.2963 -102.055 -4525.04 16.2774 -58.2963 16.2774 -4136.36 GPRESSURE: 2276 -4443.09 -100.877 -65.4387 -106.765 -4522.79 16.1804 -62.3402 17.3936 -4127.52 ENERGY: 2276 2572.7292 3614.0826 5567.9005 10.1051 -90466.4657 2195.9522 0.0000 0.0000 0.0000 -76505.6961 0.0000 -76505.6961 -76505.6961 0.0000 -4369.5495 -4364.4667 329585.6008 -4369.5495 -4364.4667 LINE MINIMIZER BRACKET: DX 4.42959e-06 3.98663e-05 DU -0.00437661 0.00871908 DUDX -20.7743 18.073 368.066 PRESSURE: 2277 -4447.26 -102.056 -58.2968 -102.056 -4525.05 16.28 -58.2968 16.28 -4136.37 GPRESSURE: 2277 -4443.1 -100.877 -65.438 -106.763 -4522.79 16.1833 -62.34 17.3965 -4127.53 ENERGY: 2277 2572.7288 3614.0819 5567.9006 10.1051 -90466.4641 2195.9503 0.0000 0.0000 0.0000 -76505.6974 0.0000 -76505.6974 -76505.6974 0.0000 -4369.5583 -4364.4726 329585.6008 -4369.5583 -4364.4726 LINE MINIMIZER BRACKET: DX 3.98663e-06 4.42959e-07 DU -0.00565362 0.001277 DUDX -20.7743 14.1868 18.073 PRESSURE: 2278 -4447.26 -102.058 -58.2957 -102.058 -4525.06 16.2822 -58.2957 16.2822 -4136.38 GPRESSURE: 2278 -4443.1 -100.878 -65.436 -106.763 -4522.8 16.1858 -62.3384 17.399 -4127.53 ENERGY: 2278 2572.7285 3614.0813 5567.9007 10.1050 -90466.4615 2195.9486 0.0000 0.0000 0.0000 -76505.6973 0.0000 -76505.6973 -76505.6973 0.0000 -4369.5649 -4364.4765 329585.6008 -4369.5649 -4364.4765 LINE MINIMIZER BRACKET: DX 3.98663e-07 4.42959e-07 DU -7.06215e-05 0.001277 DUDX 10.6878 14.1868 18.073 PRESSURE: 2279 -4447.26 -102.056 -58.2968 -102.056 -4525.05 16.28 -58.2968 16.28 -4136.37 GPRESSURE: 2279 -4443.1 -100.877 -65.438 -106.763 -4522.79 16.1833 -62.34 17.3965 -4127.53 ENERGY: 2279 2572.7288 3614.0819 5567.9006 10.1051 -90466.4641 2195.9503 0.0000 0.0000 0.0000 -76505.6974 0.0000 -76505.6974 -76505.6974 0.0000 -4369.5583 -4364.4725 329585.6008 -4369.5583 -4364.4725 LINE MINIMIZER REDUCING GRADIENT FROM 9184.78 TO 9.18478 PRESSURE: 2280 -4445.51 -98.7935 -58.8111 -98.7935 -4523.98 17.184 -58.8111 17.184 -4131.31 GPRESSURE: 2280 -4440.32 -98.1068 -65.7182 -105.585 -4524.35 17.0308 -62.2062 18.4475 -4125.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 2572.2063 3614.8649 5567.6757 10.1306 -90472.0233 2197.9366 0.0000 0.0000 0.0000 -76509.2093 0.0000 -76509.2093 -76509.2093 0.0000 -4366.9330 -4363.2349 329585.6008 -4366.9330 -4363.2349 PRESSURE: 2281 -4445.85 -95.4545 -59.4026 -95.4545 -4525.15 18.1828 -59.4026 18.1828 -4128.02 GPRESSURE: 2281 -4437.64 -95.3172 -66.0063 -104.368 -4525.99 17.9601 -62.102 19.561 -4122.51 ENERGY: 2281 2573.1022 3616.0610 5567.4734 10.1806 -90477.6361 2200.1366 0.0000 0.0000 0.0000 -76510.6824 0.0000 -76510.6824 -76510.6824 0.0000 -4366.3408 -4362.0483 329585.6008 -4366.3408 -4362.0483 PRESSURE: 2282 -4452.31 -88.6914 -60.8856 -88.6914 -4534.36 19.979 -60.8856 19.979 -4127.14 GPRESSURE: 2282 -4432.06 -89.799 -66.7152 -101.995 -4529.62 19.5522 -62.0535 21.4939 -4117.82 ENERGY: 2282 2579.1535 3619.6987 5567.1363 10.3546 -90489.0486 2205.1952 0.0000 0.0000 0.0000 -76507.5101 0.0000 -76507.5101 -76507.5101 0.0000 -4371.2733 -4359.8327 329585.6008 -4371.2733 -4359.8327 LINE MINIMIZER BRACKET: DX 0.000490527 0.000981054 DU -1.47306 3.17222 DUDX -5055.99 -922.79 7405.96 PRESSURE: 2283 -4446.15 -94.7101 -59.5427 -94.7101 -4525.64 18.3595 -59.5427 18.3595 -4127.54 GPRESSURE: 2283 -4436.99 -94.6978 -66.0736 -104.102 -4526.29 18.1196 -62.0813 19.7582 -4121.96 ENERGY: 2283 2573.4934 3616.3828 5567.4315 10.1951 -90478.8528 2200.6544 0.0000 0.0000 0.0000 -76510.6956 0.0000 -76510.6956 -76510.6956 0.0000 -4366.4417 -4361.7468 329585.6008 -4366.4417 -4361.7468 LINE MINIMIZER BRACKET: DX 0.000108908 0.000872145 DU -0.0132584 3.18548 DUDX -922.79 -3.8475 7405.96 LINE MINIMIZER REDUCING GRADIENT FROM 9018.72 TO 9.01872 PRESSURE: 2284 -4445.54 -97.3966 -60.2624 -97.3966 -4523.96 18.0676 -60.2624 18.0676 -4121.21 GPRESSURE: 2284 -4433.69 -95.7273 -65.4945 -106.536 -4521.79 17.5329 -61.1939 19.1975 -4115.35 ENERGY: 2284 2574.1848 3617.0311 5567.2323 10.1828 -90485.6931 2202.9208 0.0000 0.0000 0.0000 -76514.1413 0.0000 -76514.1413 -76514.1413 0.0000 -4363.5698 -4356.9442 329585.6008 -4363.5698 -4356.9442 PRESSURE: 2285 -4446.75 -100.002 -61.067 -100.002 -4524.3 17.8276 -61.067 17.8276 -4116.77 GPRESSURE: 2285 -4430.27 -96.7317 -64.9591 -108.94 -4517.23 16.9733 -60.3638 18.6603 -4108.9 ENERGY: 2285 2576.3779 3618.0817 5567.0598 10.1913 -90492.5022 2205.3835 0.0000 0.0000 0.0000 -76515.4080 0.0000 -76515.4080 -76515.4080 0.0000 -4362.6063 -4352.1341 329585.6008 -4362.6063 -4352.1341 PRESSURE: 2286 -4455.15 -104.975 -62.6144 -104.975 -4531.53 17.4798 -62.6144 17.4798 -4113.67 GPRESSURE: 2286 -4423.54 -98.6541 -63.7539 -113.631 -4508.42 15.9006 -58.5938 17.6216 -4096.53 ENERGY: 2286 2585.2980 3621.3932 5566.7956 10.2702 -90506.3684 2210.9218 0.0000 0.0000 0.0000 -76511.6896 0.0000 -76511.6896 -76511.6896 0.0000 -4366.7854 -4342.8317 329585.6008 -4366.7854 -4342.8317 LINE MINIMIZER BRACKET: DX 0.000492122 0.000984245 DU -1.26672 3.71839 DUDX -4784.36 -527.981 8089.98 PRESSURE: 2287 -4447.21 -100.488 -61.2002 -100.488 -4524.61 17.7837 -61.2002 17.7837 -4116.14 GPRESSURE: 2287 -4429.57 -96.9051 -64.8228 -109.389 -4516.32 16.8627 -60.1695 18.5543 -4107.66 ENERGY: 2287 2576.9972 3618.3402 5567.0285 10.1955 -90493.8719 2205.9001 0.0000 0.0000 0.0000 -76515.4104 0.0000 -76515.4104 -76515.4104 0.0000 -4362.6556 -4351.1825 329585.6008 -4362.6556 -4351.1825 LINE MINIMIZER BRACKET: DX 9.84245e-05 0.00088582 DU -0.00241197 3.7208 DUDX -527.981 326.91 8089.98 PRESSURE: 2288 -4446.98 -100.252 -61.1482 -100.252 -4524.46 17.7991 -61.1482 17.7991 -4116.41 GPRESSURE: 2288 -4429.89 -96.8136 -64.8962 -109.169 -4516.75 16.9097 -60.2719 18.5983 -4108.23 ENERGY: 2288 2576.7016 3618.2179 5567.0430 10.1935 -90493.2311 2205.6588 0.0000 0.0000 0.0000 -76515.4164 0.0000 -76515.4164 -76515.4164 0.0000 -4362.6187 -4351.6212 329585.6008 -4362.6187 -4351.6212 LINE MINIMIZER BRACKET: DX 5.2644e-05 4.57804e-05 DU -0.0083637 0.00595173 DUDX -527.981 -70.6992 326.91 PRESSURE: 2289 -4447.01 -100.292 -61.164 -100.292 -4524.5 17.7956 -61.164 17.7956 -4116.37 GPRESSURE: 2289 -4429.82 -96.8291 -64.8902 -109.206 -4516.68 16.8998 -60.2598 18.59 -4108.14 ENERGY: 2289 2576.7528 3618.2392 5567.0404 10.1938 -90493.3457 2205.7011 0.0000 0.0000 0.0000 -76515.4184 0.0000 -76515.4184 -76515.4184 0.0000 -4362.6259 -4351.5462 329585.6008 -4362.6259 -4351.5462 LINE MINIMIZER BRACKET: DX 8.06317e-06 3.77173e-05 DU -0.00198578 0.00793752 DUDX -70.6992 -0.657148 326.91 LINE MINIMIZER REDUCING GRADIENT FROM 9395 TO 9.395 PRESSURE: 2290 -4440.67 -98.7474 -63.1038 -98.7474 -4517.81 18.8799 -63.1038 18.8799 -4111.64 GPRESSURE: 2290 -4426.3 -95.0489 -66.0807 -107.881 -4511.26 16.906 -61.6027 18.5481 -4106.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 2575.5847 3618.4742 5566.9027 10.1854 -90498.0275 2207.9216 0.0000 0.0000 0.0000 -76518.9589 0.0000 -76518.9589 -76518.9589 0.0000 -4356.7080 -4347.9000 329585.6008 -4356.7080 -4347.9000 PRESSURE: 2291 -4436.33 -97.3081 -65.0002 -97.3081 -4513.22 19.9689 -65.0002 19.9689 -4108.83 GPRESSURE: 2291 -4422.75 -93.4359 -67.2058 -106.726 -4505.77 16.904 -62.8887 18.4892 -4104.27 ENERGY: 2291 2575.7709 3619.1314 5566.7936 10.2061 -90502.7036 2210.3364 0.0000 0.0000 0.0000 -76520.4652 0.0000 -76520.4652 -76520.4652 0.0000 -4352.7927 -4344.2646 329585.6008 -4352.7927 -4344.2646 PRESSURE: 2292 -4433.37 -94.3392 -68.9107 -94.3392 -4510.82 22.299 -68.9107 22.299 -4109.07 GPRESSURE: 2292 -4415.35 -90.2965 -69.5228 -104.49 -4495.11 17.0089 -65.5063 18.4285 -4101.01 ENERGY: 2292 2580.2291 3621.7148 5566.6606 10.3357 -90512.1633 2215.7826 0.0000 0.0000 0.0000 -76517.4404 0.0000 -76517.4404 -76517.4404 0.0000 -4351.0878 -4337.1580 329585.6008 -4351.0878 -4337.1580 LINE MINIMIZER BRACKET: DX 0.000478641 0.000957283 DU -1.50635 3.02487 DUDX -5267.57 -1116.11 7295.57 PRESSURE: 2293 -4435.5 -96.932 -65.505 -96.932 -4512.36 20.2787 -65.505 20.2787 -4108.4 GPRESSURE: 2293 -4421.81 -93.0267 -67.5043 -106.43 -4504.32 16.9277 -63.2287 18.4943 -4103.8 ENERGY: 2293 2576.0429 3619.3725 5566.7698 10.2163 -90503.9138 2210.9997 0.0000 0.0000 0.0000 -76520.5126 0.0000 -76520.5126 -76520.5126 0.0000 -4352.0883 -4343.3060 329585.6008 -4352.0883 -4343.3060 LINE MINIMIZER BRACKET: DX 0.000124935 0.000832348 DU -0.0473126 3.07218 DUDX -1116.11 -27.4369 7295.57 PRESSURE: 2294 -4435 -96.6613 -65.8445 -96.6613 -4511.92 20.4871 -65.8445 20.4871 -4108.19 GPRESSURE: 2294 -4421.14 -92.734 -67.7074 -106.216 -4503.4 16.9451 -63.4573 18.4996 -4103.48 ENERGY: 2294 2576.2756 3619.5491 5566.7550 10.2242 -90504.7249 2211.4494 0.0000 0.0000 0.0000 -76520.4716 0.0000 -76520.4716 -76520.4716 0.0000 -4351.7004 -4342.6738 329585.6008 -4351.7004 -4342.6738 LINE MINIMIZER BRACKET: DX 0.000124935 8.32348e-05 DU -0.0473126 0.0409279 DUDX -1116.11 -27.4369 699.297 PRESSURE: 2295 -4435.45 -96.8966 -65.5453 -96.8966 -4512.3 20.3094 -65.5453 20.3094 -4108.37 GPRESSURE: 2295 -4421.74 -92.9889 -67.5311 -106.401 -4504.21 16.9388 -63.258 18.504 -4103.76 ENERGY: 2295 2576.0643 3619.3896 5566.7683 10.2171 -90503.9896 2211.0444 0.0000 0.0000 0.0000 -76520.5060 0.0000 -76520.5060 -76520.5060 0.0000 -4352.0405 -4343.2367 329585.6008 -4352.0405 -4343.2367 LINE MINIMIZER BRACKET: DX 0.000124935 8.32348e-06 DU -0.0473126 0.00660626 DUDX -1116.11 -27.4369 45.2563 PRESSURE: 2296 -4435.5 -96.9295 -65.5083 -96.9295 -4512.36 20.2807 -65.5083 20.2807 -4108.4 GPRESSURE: 2296 -4421.8 -93.024 -67.5063 -106.428 -4504.31 16.9277 -63.2309 18.4942 -4103.79 ENERGY: 2296 2576.0450 3619.3742 5566.7696 10.2164 -90503.9219 2211.0042 0.0000 0.0000 0.0000 -76520.5125 0.0000 -76520.5125 -76520.5125 0.0000 -4352.0842 -4343.2998 329585.6008 -4352.0842 -4343.2998 LINE MINIMIZER BRACKET: DX 0.000124935 8.32348e-07 DU -0.0473126 5.34649e-05 DUDX -1116.11 -27.4369 -20.1758 PRESSURE: 2297 -4435.5 -96.932 -65.505 -96.932 -4512.36 20.2787 -65.505 20.2787 -4108.4 GPRESSURE: 2297 -4421.81 -93.0267 -67.5044 -106.43 -4504.32 16.9277 -63.2287 18.4943 -4103.8 ENERGY: 2297 2576.0429 3619.3725 5566.7698 10.2163 -90503.9138 2210.9997 0.0000 0.0000 0.0000 -76520.5126 0.0000 -76520.5126 -76520.5126 0.0000 -4352.0883 -4343.3060 329585.6008 -4352.0883 -4343.3060 LINE MINIMIZER REDUCING GRADIENT FROM 9290.6 TO 9.2906 PRESSURE: 2298 -4430.8 -93.9857 -66.3789 -93.9857 -4509.19 19.9956 -66.3789 19.9956 -4099.57 GPRESSURE: 2298 -4424 -91.3159 -69.1169 -104.224 -4504.56 16.4873 -64.5089 18.4709 -4102.38 ENERGY: 2298 2573.6617 3618.9409 5566.5724 10.1896 -90506.4987 2213.3044 0.0000 0.0000 0.0000 -76523.8298 0.0000 -76523.8298 -76523.8298 0.0000 -4346.5199 -4343.6473 329585.6008 -4346.5199 -4343.6473 PRESSURE: 2299 -4428.28 -90.993 -67.2269 -90.993 -4508.15 19.7987 -67.2269 19.7987 -4092.59 GPRESSURE: 2299 -4426.36 -89.6089 -70.6657 -102.036 -4504.87 16.1603 -65.7275 18.5453 -4101.04 ENERGY: 2299 2572.7471 3618.9747 5566.4050 10.1905 -90509.1439 2215.8292 0.0000 0.0000 0.0000 -76524.9974 0.0000 -76524.9974 -76524.9974 0.0000 -4343.0065 -4344.0875 329585.6008 -4343.0065 -4344.0875 PRESSURE: 2300 -4429.45 -84.6629 -69.1523 -84.6629 -4512.58 19.4238 -69.1523 19.4238 -4084.21 GPRESSURE: 2300 -4431.2 -86.0027 -73.8721 -97.4904 -4505.71 15.5538 -68.2937 18.7193 -4098.69 TIMING: 2300 CPU: 23, 0.00984886/step Wall: 23, 0.00984886/step, 0.00465085 hours remaining, 3646.347656 MB of memory 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 2575.3246 3620.4443 5566.1595 10.2753 -90514.5806 2221.5677 0.0000 0.0000 0.0000 -76520.8091 0.0000 -76520.8091 -76520.8091 0.0000 -4342.0766 -4345.1962 329585.6008 -4342.0766 -4345.1962 LINE MINIMIZER BRACKET: DX 0.000478958 0.000957915 DU -1.16756 4.18823 DUDX -4769.71 -235.586 8906.76 PRESSURE: 2301 -4428.03 -90.3721 -67.3885 -90.3721 -4508.2 19.7807 -67.3885 19.7807 -4091.42 GPRESSURE: 2301 -4426.83 -89.252 -70.9607 -101.584 -4504.93 16.1155 -65.9592 18.5794 -4100.79 ENERGY: 2301 2572.7402 3619.0375 5566.3751 10.1940 -90509.6784 2216.3612 0.0000 0.0000 0.0000 -76524.9704 0.0000 -76524.9704 -76524.9704 0.0000 -4342.5478 -4344.1863 329585.6008 -4342.5478 -4344.1863 LINE MINIMIZER BRACKET: DX 0.000478958 9.57915e-05 DU -1.16756 0.0269478 DUDX -4769.71 -235.586 673.164 PRESSURE: 2302 -4428.19 -90.8557 -67.2622 -90.8557 -4508.18 19.7967 -67.2622 19.7967 -4092.32 GPRESSURE: 2302 -4426.45 -89.532 -70.732 -101.938 -4504.9 16.152 -65.7786 18.5545 -4100.99 ENERGY: 2302 2572.7404 3618.9874 5566.3981 10.1912 -90509.2671 2215.9496 0.0000 0.0000 0.0000 -76525.0004 0.0000 -76525.0004 -76525.0004 0.0000 -4342.8966 -4344.1117 329585.6008 -4342.8966 -4344.1117 LINE MINIMIZER BRACKET: DX 2.18292e-05 7.39623e-05 DU -0.00304141 0.0299892 DUDX -235.586 -28.5881 673.164 PRESSURE: 2303 -4428.19 -90.8205 -67.2757 -90.8205 -4508.18 19.7914 -67.2757 19.7914 -4092.24 GPRESSURE: 2303 -4426.5 -89.5169 -70.7563 -101.916 -4504.91 16.1444 -65.797 18.5532 -4100.98 ENERGY: 2303 2572.7388 3618.9919 5566.3957 10.1915 -90509.3162 2215.9905 0.0000 0.0000 0.0000 -76525.0077 0.0000 -76525.0077 -76525.0077 0.0000 -4342.8690 -4344.1283 329585.6008 -4342.8690 -4344.1283 LINE MINIMIZER BRACKET: DX 7.39623e-06 6.65661e-05 DU -0.00734416 0.0373334 DUDX -28.5881 41.4688 673.164 PRESSURE: 2304 -4428.18 -90.8182 -67.2774 -90.8182 -4508.18 19.7894 -67.2774 19.7894 -4092.24 GPRESSURE: 2304 -4426.49 -89.5128 -70.7569 -101.912 -4504.91 16.1427 -65.7982 18.5508 -4100.98 ENERGY: 2304 2572.7390 3618.9914 5566.3960 10.1914 -90509.3082 2215.9864 0.0000 0.0000 0.0000 -76525.0039 0.0000 -76525.0039 -76525.0039 0.0000 -4342.8681 -4344.1230 329585.6008 -4342.8681 -4344.1230 LINE MINIMIZER BRACKET: DX 7.39623e-07 6.65661e-05 DU -0.00379884 0.0373334 DUDX 34.5409 41.4688 673.164 PRESSURE: 2305 -4428.19 -90.8205 -67.2757 -90.8205 -4508.18 19.7914 -67.2757 19.7914 -4092.24 GPRESSURE: 2305 -4426.5 -89.5169 -70.7563 -101.916 -4504.91 16.1444 -65.797 18.5532 -4100.98 ENERGY: 2305 2572.7388 3618.9919 5566.3957 10.1915 -90509.3162 2215.9905 0.0000 0.0000 0.0000 -76525.0078 0.0000 -76525.0078 -76525.0078 0.0000 -4342.8690 -4344.1283 329585.6008 -4342.8690 -4344.1283 LINE MINIMIZER REDUCING GRADIENT FROM 8732.87 TO 8.73287 PRESSURE: 2306 -4424.25 -90.7858 -67.2775 -90.7858 -4504.83 17.9826 -67.2775 17.9826 -4088.6 GPRESSURE: 2306 -4425.13 -89.3628 -71.2411 -100.792 -4499.98 14.2337 -65.5194 17.7734 -4097.72 ENERGY: 2306 2571.8318 3618.3023 5566.1502 10.1055 -90512.9223 2218.3297 0.0000 0.0000 0.0000 -76528.2029 0.0000 -76528.2029 -76528.2029 0.0000 -4339.2261 -4340.9450 329585.6008 -4339.2261 -4340.9450 PRESSURE: 2307 -4422.07 -90.6952 -67.3771 -90.6952 -4503.67 16.1522 -67.3771 16.1522 -4086.75 GPRESSURE: 2307 -4423.61 -89.2039 -71.8192 -99.6699 -4495.3 12.3208 -65.3066 16.9907 -4094.59 ENERGY: 2307 2572.4378 3618.0363 5565.9286 10.0521 -90516.5019 2220.8320 0.0000 0.0000 0.0000 -76529.2151 0.0000 -76529.2151 -76529.2151 0.0000 -4337.4990 -4337.8303 329585.6008 -4337.4990 -4337.8303 PRESSURE: 2308 -4424 -90.7203 -67.6354 -90.7203 -4507.61 12.4445 -67.6354 12.4445 -4088.64 GPRESSURE: 2308 -4421.12 -89.2386 -72.9907 -97.8184 -4486.33 8.47093 -64.9128 15.3763 -4088.85 ENERGY: 2308 2578.1858 3618.7794 5565.5583 10.0427 -90523.8501 2226.3472 0.0000 0.0000 0.0000 -76524.9366 0.0000 -76524.9366 -76524.9366 0.0000 -4340.0842 -4332.1002 329585.6008 -4340.0842 -4332.1002 LINE MINIMIZER BRACKET: DX 0.000488612 0.000977224 DU -1.01221 4.27847 DUDX -4373.08 -8.85565 8764.52 PRESSURE: 2309 -4421.9 -90.673 -67.3877 -90.673 -4503.75 15.7878 -67.3877 15.7878 -4086.59 GPRESSURE: 2309 -4423.34 -89.1738 -71.9203 -99.4447 -4494.44 11.9372 -65.2584 16.838 -4093.96 ENERGY: 2309 2572.7404 3618.0340 5565.8872 10.0453 -90517.2417 2221.3525 0.0000 0.0000 0.0000 -76529.1823 0.0000 -76529.1823 -76529.1823 0.0000 -4337.4146 -4337.2464 329585.6008 -4337.4146 -4337.2464 LINE MINIMIZER BRACKET: DX 0.000488612 9.77224e-05 DU -1.01221 0.0328098 DUDX -4373.08 -8.85565 865.343 PRESSURE: 2310 -4422.03 -90.6812 -67.3821 -90.6812 -4503.67 16.1057 -67.3821 16.1057 -4086.74 GPRESSURE: 2310 -4423.56 -89.1885 -71.8334 -99.6353 -4495.21 12.2716 -65.3048 16.9663 -4094.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 2572.4654 3618.0353 5565.9244 10.0514 -90516.5697 2220.8837 0.0000 0.0000 0.0000 -76529.2096 0.0000 -76529.2096 -76529.2096 0.0000 -4337.4798 -4337.7645 329585.6008 -4337.4798 -4337.7645 LINE MINIMIZER BRACKET: DX 0.000488612 9.77224e-06 DU -1.01221 0.00551869 DUDX -4373.08 -8.85565 78.5136 PRESSURE: 2311 -4422.07 -90.6931 -67.3771 -90.6931 -4503.67 16.1487 -67.3771 16.1487 -4086.75 GPRESSURE: 2311 -4423.6 -89.2015 -71.8202 -99.6657 -4495.29 12.3171 -65.3058 16.9893 -4094.58 ENERGY: 2311 2572.4406 3618.0362 5565.9282 10.0520 -90516.5068 2220.8372 0.0000 0.0000 0.0000 -76529.2127 0.0000 -76529.2127 -76529.2127 0.0000 -4337.4948 -4337.8216 329585.6008 -4337.4948 -4337.8216 LINE MINIMIZER BRACKET: DX 0.000488612 9.77224e-07 DU -1.01221 0.00236 DUDX -4373.08 -8.85565 -0.0475941 PRESSURE: 2312 -4422.07 -90.6952 -67.3771 -90.6952 -4503.67 16.1522 -67.3771 16.1522 -4086.75 GPRESSURE: 2312 -4423.61 -89.2039 -71.8192 -99.6699 -4495.3 12.3208 -65.3066 16.9907 -4094.59 ENERGY: 2312 2572.4378 3618.0363 5565.9286 10.0521 -90516.5019 2220.8320 0.0000 0.0000 0.0000 -76529.2151 0.0000 -76529.2151 -76529.2151 0.0000 -4337.4990 -4337.8303 329585.6008 -4337.4990 -4337.8303 LINE MINIMIZER REDUCING GRADIENT FROM 8556.83 TO 8.55683 PRESSURE: 2313 -4427.45 -93.7458 -68.9872 -93.7458 -4508.33 19.334 -68.9872 19.334 -4098.05 GPRESSURE: 2313 -4424.52 -90.9503 -73.2368 -99.8947 -4495.21 15.3596 -66.379 20.4775 -4098.29 ENERGY: 2313 2573.4412 3617.5185 5565.7074 9.9940 -90522.0231 2222.8615 0.0000 0.0000 0.0000 -76532.5005 0.0000 -76532.5005 -76532.5005 0.0000 -4344.6126 -4339.3396 329585.6008 -4344.6126 -4339.3396 PRESSURE: 2314 -4434.85 -96.7795 -70.5893 -96.7795 -4514.81 22.6343 -70.5893 22.6343 -4111.12 GPRESSURE: 2314 -4425.59 -92.719 -74.6514 -100.162 -4495.05 18.5348 -67.4325 24.0765 -4102.06 ENERGY: 2314 2575.7274 3617.3873 5565.5174 9.9738 -90527.5458 2225.0590 0.0000 0.0000 0.0000 -76533.8810 0.0000 -76533.8810 -76533.8810 0.0000 -4353.5941 -4340.9001 329585.6008 -4353.5941 -4340.9001 PRESSURE: 2315 -4455.17 -102.517 -73.9437 -102.517 -4533.81 29.1627 -73.9437 29.1627 -4142.95 GPRESSURE: 2315 -4427.65 -96.0359 -77.6325 -100.497 -4495.11 24.8342 -69.6952 31.1664 -4110.21 ENERGY: 2315 2584.1756 3618.2853 5565.2310 10.0482 -90538.7290 2229.9700 0.0000 0.0000 0.0000 -76531.0189 0.0000 -76531.0189 -76531.0189 0.0000 -4377.3071 -4344.3242 329585.6008 -4377.3071 -4344.3242 LINE MINIMIZER BRACKET: DX 0.000491026 0.000982051 DU -1.38048 2.86208 DUDX -4734.49 -896.428 6852.68 PRESSURE: 2316 -4436.81 -97.4171 -71.0112 -97.4171 -4516.59 23.4272 -71.0112 23.4272 -4114.51 GPRESSURE: 2316 -4425.79 -93.0657 -75.0286 -100.154 -4495 19.2992 -67.726 24.9385 -4103.02 ENERGY: 2316 2576.4522 3617.4127 5565.4772 9.9746 -90528.8398 2225.6006 0.0000 0.0000 0.0000 -76533.9226 0.0000 -76533.9226 -76533.9226 0.0000 -4355.9717 -4341.2684 329585.6008 -4355.9717 -4341.2684 LINE MINIMIZER BRACKET: DX 0.000115505 0.000866546 DU -0.0416285 2.90371 DUDX -896.428 9.1661 6852.68 PRESSURE: 2317 -4436.61 -97.3607 -70.9763 -97.3607 -4516.39 23.3497 -70.9763 23.3497 -4114.18 GPRESSURE: 2317 -4425.77 -93.0383 -74.9979 -100.161 -4494.98 19.2239 -67.7041 24.8541 -4102.93 ENERGY: 2317 2576.3765 3617.4092 5565.4811 9.9744 -90528.7077 2225.5460 0.0000 0.0000 0.0000 -76533.9205 0.0000 -76533.9205 -76533.9205 0.0000 -4355.7260 -4341.2284 329585.6008 -4355.7260 -4341.2284 LINE MINIMIZER BRACKET: DX 1.15505e-05 0.000866546 DU -0.0021422 2.90371 DUDX -81.4196 9.1661 6852.68 PRESSURE: 2318 -4436.8 -97.4133 -71.0014 -97.4133 -4516.57 23.4229 -71.0014 23.4229 -4114.48 GPRESSURE: 2318 -4425.8 -93.0648 -75.0191 -100.156 -4494.99 19.2947 -67.7174 24.9332 -4103.01 ENERGY: 2318 2576.4446 3617.4123 5565.4776 9.9746 -90528.8296 2225.5951 0.0000 0.0000 0.0000 -76533.9254 0.0000 -76533.9254 -76533.9254 0.0000 -4355.9505 -4341.2682 329585.6008 -4355.9505 -4341.2682 LINE MINIMIZER BRACKET: DX 1.03955e-05 1.15505e-06 DU -0.00493841 0.00279621 DUDX -81.4196 0.0818745 9.1661 LINE MINIMIZER REDUCING GRADIENT FROM 8923.7 TO 8.9237 PRESSURE: 2319 -4438.03 -97.5629 -72.0032 -97.5629 -4516.44 21.9749 -72.0032 21.9749 -4114.01 GPRESSURE: 2319 -4424.67 -92.7784 -75.6664 -98.7852 -4495.11 19.3297 -68.3281 24.0653 -4100.64 ENERGY: 2319 2576.8940 3616.7057 5565.2499 9.9319 -90533.1415 2227.1318 0.0000 0.0000 0.0000 -76537.2282 0.0000 -76537.2282 -76537.2282 0.0000 -4356.1598 -4340.1381 329585.6008 -4356.1598 -4340.1381 PRESSURE: 2320 -4441.26 -97.6598 -73.0441 -97.6598 -4518.1 20.5572 -73.0441 20.5572 -4115.55 GPRESSURE: 2320 -4423.6 -92.4972 -76.3581 -97.428 -4495.06 19.3907 -68.9712 23.2162 -4098.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 2578.6862 3616.4532 5565.0464 9.9053 -90537.4329 2228.8547 0.0000 0.0000 0.0000 -76538.4871 0.0000 -76538.4871 -76538.4871 0.0000 -4358.3054 -4339.0394 329585.6008 -4358.3054 -4339.0394 PRESSURE: 2321 -4453.72 -97.6948 -75.242 -97.6948 -4527.82 17.9045 -75.242 17.9045 -4124.4 GPRESSURE: 2321 -4421.6 -91.9597 -77.8681 -94.7472 -4495.44 19.6728 -70.34 21.6124 -4094.44 ENERGY: 2321 2586.3239 3617.3083 5564.7119 9.9001 -90546.1618 2232.8646 0.0000 0.0000 0.0000 -76535.0531 0.0000 -76535.0531 -76535.0531 0.0000 -4368.6466 -4337.1590 329585.6008 -4368.6466 -4337.1590 LINE MINIMIZER BRACKET: DX 0.000477135 0.000954269 DU -1.25884 3.43399 DUDX -4750.39 -568.007 7856.51 PRESSURE: 2322 -4442.12 -97.6799 -73.2609 -97.6799 -4518.7 20.2621 -73.2609 20.2621 -4116.04 GPRESSURE: 2322 -4423.36 -92.4497 -76.5067 -97.1627 -4495.07 19.3917 -69.1072 23.0307 -4098 ENERGY: 2322 2579.2062 3616.4571 5565.0086 9.9019 -90538.2785 2229.2218 0.0000 0.0000 0.0000 -76538.4829 0.0000 -76538.4829 -76538.4829 0.0000 -4358.9550 -4338.8111 329585.6008 -4358.9550 -4338.8111 LINE MINIMIZER BRACKET: DX 0.000477135 9.54269e-05 DU -1.25884 0.0041213 DUDX -4750.39 -568.007 270.172 PRESSURE: 2323 -4441.65 -97.6867 -73.1399 -97.6867 -4518.36 20.4094 -73.1399 20.4094 -4115.74 GPRESSURE: 2323 -4423.49 -92.4923 -76.4221 -97.3219 -4495.05 19.3811 -69.0302 23.1196 -4098.22 ENERGY: 2323 2578.9211 3616.4528 5565.0287 9.9036 -90537.8146 2229.0244 0.0000 0.0000 0.0000 -76538.4840 0.0000 -76538.4840 -76538.4840 0.0000 -4358.5842 -4338.9198 329585.6008 -4358.5842 -4338.9198 LINE MINIMIZER BRACKET: DX 0.000477135 4.43419e-05 DU -1.25884 0.00309413 DUDX -4750.39 -568.007 -178.538 PRESSURE: 2324 -4441.26 -97.6598 -73.0441 -97.6598 -4518.1 20.5572 -73.0441 20.5572 -4115.55 GPRESSURE: 2324 -4423.6 -92.4972 -76.3581 -97.428 -4495.06 19.3907 -68.9712 23.2162 -4098.46 ENERGY: 2324 2578.6862 3616.4532 5565.0464 9.9053 -90537.4329 2228.8547 0.0000 0.0000 0.0000 -76538.4871 0.0000 -76538.4871 -76538.4871 0.0000 -4358.3054 -4339.0394 329585.6008 -4358.3054 -4339.0394 LINE MINIMIZER REDUCING GRADIENT FROM 8807.3 TO 8.8073 PRESSURE: 2325 -4430.95 -97.6875 -73.131 -97.6875 -4510.72 17.1089 -73.131 17.1089 -4105.66 GPRESSURE: 2325 -4418.26 -94.1395 -75.2955 -98.5491 -4495.3 17.7804 -68.3729 20.6554 -4093.75 ENERGY: 2325 2576.7321 3615.5051 5564.8157 9.8478 -90538.8122 2230.0572 0.0000 0.0000 0.0000 -76541.8545 0.0000 -76541.8545 -76541.8545 0.0000 -4349.1100 -4335.7693 329585.6008 -4349.1100 -4335.7693 PRESSURE: 2326 -4422.84 -97.7008 -73.2095 -97.7008 -4505.32 13.748 -73.2095 13.748 -4097.74 GPRESSURE: 2326 -4413.26 -95.8287 -74.23 -99.7259 -4495.64 16.2615 -67.7584 18.1709 -4089.31 ENERGY: 2326 2576.0426 3614.9558 5564.6137 9.8217 -90540.3483 2231.4181 0.0000 0.0000 0.0000 -76543.4965 0.0000 -76543.4965 -76543.4965 0.0000 -4341.9696 -4332.7379 329585.6008 -4341.9696 -4332.7379 PRESSURE: 2327 -4412.14 -97.8289 -73.3407 -97.8289 -4500.06 6.94198 -73.3407 6.94198 -4087.15 GPRESSURE: 2327 -4403.17 -99.4879 -72.0929 -102.37 -4496.23 13.156 -66.4447 13.0977 -4080.53 ENERGY: 2327 2578.4526 3615.0534 5564.2951 9.8635 -90543.2672 2234.6272 0.0000 0.0000 0.0000 -76540.9754 0.0000 -76540.9754 -76540.9754 0.0000 -4333.1143 -4326.6438 329585.6008 -4333.1143 -4326.6438 LINE MINIMIZER BRACKET: DX 0.000491616 0.000983233 DU -1.64196 2.5211 DUDX -5033.31 -1261.06 6305.81 PRESSURE: 2328 -4420.53 -97.7384 -73.2097 -97.7384 -4503.97 12.6043 -73.2097 12.6043 -4095.52 GPRESSURE: 2328 -4411.57 -96.4334 -73.8565 -100.157 -4495.77 15.7276 -67.5273 17.3159 -4087.86 ENERGY: 2328 2576.0921 3614.8621 5564.5534 9.8200 -90540.8382 2231.9020 0.0000 0.0000 0.0000 -76543.6087 0.0000 -76543.6087 -76543.6087 0.0000 -4340.0061 -4331.7309 329585.6008 -4340.0061 -4331.7309 LINE MINIMIZER BRACKET: DX 0.000162075 0.000821158 DU -0.112247 2.63334 DUDX -1261.06 -16.8363 6305.81 PRESSURE: 2329 -4419.44 -97.7678 -73.2125 -97.7678 -4503.31 12.0417 -73.2125 12.0417 -4094.45 GPRESSURE: 2329 -4410.71 -96.7497 -73.6709 -100.392 -4495.78 15.4745 -67.4144 16.9001 -4087.11 ENERGY: 2329 2576.1695 3614.8312 5564.5240 9.8204 -90541.0669 2232.1539 0.0000 0.0000 0.0000 -76543.5680 0.0000 -76543.5680 -76543.5680 0.0000 -4339.0659 -4331.1990 329585.6008 -4339.0659 -4331.1990 LINE MINIMIZER BRACKET: DX 0.000162075 8.21158e-05 DU -0.112247 0.0406988 DUDX -1261.06 -16.8363 613.996 PRESSURE: 2330 -4420.41 -97.7373 -73.215 -97.7373 -4503.9 12.5465 -73.215 12.5465 -4095.41 GPRESSURE: 2330 -4411.48 -96.4613 -73.8428 -100.177 -4495.76 15.7004 -67.5216 17.2723 -4087.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 2576.0982 3614.8585 5564.5504 9.8200 -90540.8575 2231.9270 0.0000 0.0000 0.0000 -76543.6034 0.0000 -76543.6034 -76543.6034 0.0000 -4339.9055 -4331.6733 329585.6008 -4339.9055 -4331.6733 LINE MINIMIZER BRACKET: DX 0.000162075 8.21158e-06 DU -0.112247 0.00528774 DUDX -1261.06 -16.8363 46.2027 PRESSURE: 2331 -4420.52 -97.738 -73.2106 -97.738 -4503.96 12.5998 -73.2106 12.5998 -4095.51 GPRESSURE: 2331 -4411.56 -96.4363 -73.8554 -100.159 -4495.77 15.726 -67.5272 17.3126 -4087.85 ENERGY: 2331 2576.0927 3614.8617 5564.5531 9.8200 -90540.8426 2231.9045 0.0000 0.0000 0.0000 -76543.6106 0.0000 -76543.6106 -76543.6106 0.0000 -4339.9989 -4331.7281 329585.6008 -4339.9989 -4331.7281 LINE MINIMIZER BRACKET: DX 8.21158e-07 7.39042e-06 DU -0.00193867 0.00722642 DUDX -16.8363 -10.5553 46.2027 PRESSURE: 2332 -4420.51 -97.738 -73.2107 -97.738 -4503.96 12.5946 -73.2107 12.5946 -4095.5 GPRESSURE: 2332 -4411.55 -96.4389 -73.8538 -100.161 -4495.77 15.7235 -67.5263 17.3088 -4087.85 ENERGY: 2332 2576.0932 3614.8614 5564.5528 9.8200 -90540.8447 2231.9067 0.0000 0.0000 0.0000 -76543.6106 0.0000 -76543.6106 -76543.6106 0.0000 -4339.9903 -4331.7234 329585.6008 -4339.9903 -4331.7234 LINE MINIMIZER BRACKET: DX 8.21158e-07 7.39042e-07 DU -0.00193867 1.96046e-05 DUDX -16.8363 -10.5553 -4.87891 PRESSURE: 2333 -4420.52 -97.738 -73.2106 -97.738 -4503.96 12.5998 -73.2106 12.5998 -4095.51 GPRESSURE: 2333 -4411.56 -96.4363 -73.8554 -100.159 -4495.77 15.7259 -67.5273 17.3126 -4087.85 ENERGY: 2333 2576.0927 3614.8617 5564.5531 9.8200 -90540.8426 2231.9045 0.0000 0.0000 0.0000 -76543.6106 0.0000 -76543.6106 -76543.6106 0.0000 -4339.9989 -4331.7281 329585.6008 -4339.9989 -4331.7281 LINE MINIMIZER REDUCING GRADIENT FROM 8951.83 TO 8.95183 PRESSURE: 2334 -4416.98 -100.425 -74.9201 -100.425 -4501.26 12.1068 -74.9201 12.1068 -4092.96 GPRESSURE: 2334 -4410.92 -100.243 -74.79 -103.157 -4497.79 15.6828 -69.039 17.0632 -4087.17 ENERGY: 2334 2574.8052 3614.5022 5564.3384 9.8475 -90543.6169 2233.3416 0.0000 0.0000 0.0000 -76546.7820 0.0000 -76546.7820 -76546.7820 0.0000 -4337.0683 -4331.9575 329585.6008 -4337.0683 -4331.9575 PRESSURE: 2335 -4415.37 -102.947 -76.7368 -102.947 -4500.69 11.5255 -76.7368 11.5255 -4092.25 GPRESSURE: 2335 -4410.23 -103.931 -75.8339 -106.038 -4499.89 15.5555 -70.6415 16.7208 -4086.46 ENERGY: 2335 2574.9521 3614.5623 5564.1520 9.9088 -90546.3491 2234.9495 0.0000 0.0000 0.0000 -76547.8243 0.0000 -76547.8243 -76547.8243 0.0000 -4336.1023 -4332.1936 329585.6008 -4336.1023 -4332.1936 PRESSURE: 2336 -4418.26 -108.016 -80.23 -108.016 -4506.3 10.3275 -80.23 10.3275 -4096.75 GPRESSURE: 2336 -4409.03 -111.445 -77.8126 -111.964 -4504.77 15.285 -73.6466 15.9738 -4085.39 ENERGY: 2336 2579.5488 3615.9441 5563.8648 10.1342 -90552.0129 2238.6912 0.0000 0.0000 0.0000 -76543.8297 0.0000 -76543.8297 -76543.8297 0.0000 -4340.4376 -4333.0650 329585.6008 -4340.4376 -4333.0650 LINE MINIMIZER BRACKET: DX 0.000469473 0.000938945 DU -1.04223 3.99456 DUDX -4593.59 -230.912 8537.57 PRESSURE: 2337 -4415.26 -103.429 -77.0716 -103.429 -4500.83 11.4125 -77.0716 11.4125 -4092.36 GPRESSURE: 2337 -4410.06 -104.649 -76.0159 -106.596 -4500.33 15.535 -70.9316 16.6551 -4086.35 ENERGY: 2337 2575.1535 3614.6248 5564.1182 9.9252 -90546.8948 2235.2919 0.0000 0.0000 0.0000 -76547.7813 0.0000 -76547.7813 -76547.7813 0.0000 -4336.1497 -4332.2468 329585.6008 -4336.1497 -4332.2468 LINE MINIMIZER BRACKET: DX 0.000469473 9.38945e-05 DU -1.04223 0.0430048 DUDX -4593.59 -230.912 642.521 PRESSURE: 2338 -4415.35 -103.025 -76.7892 -103.025 -4500.73 11.5086 -76.7892 11.5086 -4092.27 GPRESSURE: 2338 -4410.2 -104.049 -75.8613 -106.129 -4499.99 15.5543 -70.6855 16.7114 -4086.45 ENERGY: 2338 2574.9819 3614.5716 5564.1463 9.9115 -90546.4504 2235.0064 0.0000 0.0000 0.0000 -76547.8327 0.0000 -76547.8327 -76547.8327 0.0000 -4336.1162 -4332.2136 329585.6008 -4336.1162 -4332.2136 LINE MINIMIZER BRACKET: DX 1.57357e-05 7.81588e-05 DU -0.00844543 0.0514503 DUDX -230.912 -84.5451 642.521 PRESSURE: 2339 -4415.36 -103.07 -76.8172 -103.07 -4500.74 11.4993 -76.8172 11.4993 -4092.28 GPRESSURE: 2339 -4410.21 -104.114 -75.8769 -106.182 -4500.02 15.5534 -70.71 16.7054 -4086.45 ENERGY: 2339 2574.9973 3614.5764 5564.1434 9.9128 -90546.5044 2235.0347 0.0000 0.0000 0.0000 -76547.8397 0.0000 -76547.8397 -76547.8397 0.0000 -4336.1282 -4332.2280 329585.6008 -4336.1282 -4332.2280 LINE MINIMIZER BRACKET: DX 7.81588e-06 7.03429e-05 DU -0.00702875 0.058479 DUDX -84.5451 -11.8847 642.521 PRESSURE: 2340 -4415.35 -103.106 -76.845 -103.106 -4500.75 11.4865 -76.845 11.4865 -4092.3 GPRESSURE: 2340 -4410.19 -104.168 -75.8934 -106.222 -4500.06 15.5485 -70.7346 16.6949 -4086.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 2575.0115 3614.5808 5564.1409 9.9140 -90546.5454 2235.0603 0.0000 0.0000 0.0000 -76547.8380 0.0000 -76547.8380 -76547.8380 0.0000 -4336.1306 -4332.2317 329585.6008 -4336.1306 -4332.2317 LINE MINIMIZER BRACKET: DX 7.81588e-06 7.03429e-06 DU -0.00702875 0.0017704 DUDX -84.5451 -11.8847 53.5988 PRESSURE: 2341 -4415.36 -103.072 -76.822 -103.072 -4500.74 11.4997 -76.822 11.4997 -4092.28 GPRESSURE: 2341 -4410.21 -104.117 -75.8806 -106.184 -4500.03 15.5549 -70.7147 16.706 -4086.45 ENERGY: 2341 2574.9987 3614.5769 5564.1432 9.9129 -90546.5079 2235.0373 0.0000 0.0000 0.0000 -76547.8390 0.0000 -76547.8390 -76547.8390 0.0000 -4336.1278 -4332.2277 329585.6008 -4336.1278 -4332.2277 LINE MINIMIZER BRACKET: DX 7.81588e-06 7.03429e-07 DU -0.00702875 0.000747009 DUDX -84.5451 -11.8847 -5.32915 PRESSURE: 2342 -4415.36 -103.07 -76.8172 -103.07 -4500.74 11.4993 -76.8172 11.4993 -4092.28 GPRESSURE: 2342 -4410.21 -104.114 -75.8769 -106.182 -4500.02 15.5534 -70.71 16.7054 -4086.45 ENERGY: 2342 2574.9973 3614.5764 5564.1434 9.9128 -90546.5044 2235.0347 0.0000 0.0000 0.0000 -76547.8397 0.0000 -76547.8397 -76547.8397 0.0000 -4336.1282 -4332.2280 329585.6008 -4336.1282 -4332.2280 LINE MINIMIZER REDUCING GRADIENT FROM 8853.46 TO 8.85346 PRESSURE: 2343 -4414.79 -103.267 -76.2946 -103.267 -4495.67 8.95714 -76.2946 8.95714 -4088.01 GPRESSURE: 2343 -4408.17 -103.225 -76.1173 -104.444 -4493.86 12.0669 -70.8863 13.7685 -4081.07 ENERGY: 2343 2575.4946 3615.1149 5563.9240 9.9464 -90551.5665 2236.1961 0.0000 0.0000 0.0000 -76550.8906 0.0000 -76550.8906 -76550.8906 0.0000 -4332.8213 -4327.6991 329585.6008 -4332.8213 -4327.6991 PRESSURE: 2344 -4416.19 -103.46 -75.9448 -103.46 -4492.84 6.40006 -75.9448 6.40006 -4085.67 GPRESSURE: 2344 -4406.16 -102.372 -76.5354 -102.751 -4487.92 8.55972 -71.2272 10.7874 -4075.78 ENERGY: 2344 2577.4694 3616.0678 5563.7319 9.9927 -90556.6871 2237.5303 0.0000 0.0000 0.0000 -76551.8949 0.0000 -76551.8949 -76551.8949 0.0000 -4331.5677 -4323.2861 329585.6008 -4331.5677 -4323.2861 PRESSURE: 2345 -4425.24 -103.765 -75.1112 -103.765 -4493.55 1.12058 -75.1112 1.12058 -4086.9 GPRESSURE: 2345 -4402.58 -100.681 -77.2688 -99.3702 -4476.32 1.32994 -71.7454 4.57873 -4065.59 ENERGY: 2345 2585.8634 3619.2203 5563.4304 10.1226 -90567.1220 2240.7310 0.0000 0.0000 0.0000 -76547.7543 0.0000 -76547.7543 -76547.7543 0.0000 -4335.2331 -4314.8288 329585.6008 -4335.2331 -4314.8288 LINE MINIMIZER BRACKET: DX 0.00046946 0.000938919 DU -1.00432 4.14063 DUDX -4465.67 -67.0125 8793.57 PRESSURE: 2346 -4416.75 -103.493 -75.8874 -103.493 -4492.57 5.85157 -75.8874 5.85157 -4085.42 GPRESSURE: 2346 -4405.81 -102.201 -76.634 -102.408 -4486.77 7.82236 -71.3086 10.1533 -4074.71 ENERGY: 2346 2578.0418 3616.3082 5563.6969 10.0034 -90557.7306 2237.8182 0.0000 0.0000 0.0000 -76551.8621 0.0000 -76551.8621 -76551.8621 0.0000 -4331.5777 -4322.4311 329585.6008 -4331.5777 -4322.4311 LINE MINIMIZER BRACKET: DX 0.00046946 9.38919e-05 DU -1.00432 0.0327953 DUDX -4465.67 -67.0125 814.94 PRESSURE: 2347 -4416.24 -103.462 -75.944 -103.462 -4492.81 6.34335 -75.944 6.34335 -4085.65 GPRESSURE: 2347 -4406.12 -102.353 -76.5502 -102.715 -4487.8 8.48423 -71.2408 10.7221 -4075.68 ENERGY: 2347 2577.5240 3616.0911 5563.7284 9.9937 -90556.7926 2237.5588 0.0000 0.0000 0.0000 -76551.8966 0.0000 -76551.8966 -76551.8966 0.0000 -4331.5665 -4323.2020 329585.6008 -4331.5665 -4323.2020 LINE MINIMIZER BRACKET: DX 9.38919e-06 8.45028e-05 DU -0.00162829 0.0344236 DUDX -67.0125 21.0711 814.94 PRESSURE: 2348 -4416.23 -103.462 -75.9453 -103.462 -4492.81 6.34775 -75.9453 6.34775 -4085.65 GPRESSURE: 2348 -4406.13 -102.355 -76.5499 -102.718 -4487.81 8.49061 -71.2408 10.7273 -4075.69 ENERGY: 2348 2577.5185 3616.0888 5563.7287 9.9936 -90556.7809 2237.5559 0.0000 0.0000 0.0000 -76551.8953 0.0000 -76551.8953 -76551.8953 0.0000 -4331.5652 -4323.2091 329585.6008 -4331.5652 -4323.2091 LINE MINIMIZER BRACKET: DX 9.38919e-07 8.45028e-05 DU -0.00127584 0.0344236 DUDX 12.2685 21.0711 814.94 PRESSURE: 2349 -4416.24 -103.462 -75.944 -103.462 -4492.81 6.34335 -75.944 6.34335 -4085.65 GPRESSURE: 2349 -4406.12 -102.353 -76.5502 -102.715 -4487.8 8.48423 -71.2408 10.7221 -4075.68 ENERGY: 2349 2577.5240 3616.0911 5563.7284 9.9937 -90556.7926 2237.5588 0.0000 0.0000 0.0000 -76551.8966 0.0000 -76551.8966 -76551.8966 0.0000 -4331.5665 -4323.2020 329585.6008 -4331.5665 -4323.2020 LINE MINIMIZER REDUCING GRADIENT FROM 8646.23 TO 8.64623 PRESSURE: 2350 -4417.65 -105.125 -74.7048 -105.125 -4493.28 6.87553 -74.7048 6.87553 -4084.93 GPRESSURE: 2350 -4407.3 -103.304 -75.9357 -102.85 -4487.69 8.01395 -70.7571 10.6283 -4076.2 TIMING: 2350 CPU: 23.4771, 0.00954258/step Wall: 23.4771, 0.00954258/step, 0.00437368 hours remaining, 3646.347656 MB of memory 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 2577.2332 3616.9437 5563.5330 9.9952 -90561.3934 2238.5961 0.0000 0.0000 0.0000 -76555.0922 0.0000 -76555.0922 -76555.0922 0.0000 -4331.9539 -4323.7331 329585.6008 -4331.9539 -4323.7331 PRESSURE: 2351 -4420.97 -106.709 -73.5126 -106.709 -4495.82 7.45046 -73.5126 7.45046 -4086.21 GPRESSURE: 2351 -4408.52 -104.204 -75.3653 -102.936 -4487.68 7.55991 -70.2874 10.5449 -4076.94 ENERGY: 2351 2578.0121 3618.2121 5563.3622 10.0199 -90566.0895 2239.8056 0.0000 0.0000 0.0000 -76556.6775 0.0000 -76556.6775 -76556.6775 0.0000 -4334.3367 -4324.3772 329585.6008 -4334.3367 -4324.3772 PRESSURE: 2352 -4433.28 -110.117 -71.1056 -110.117 -4506.87 8.83931 -71.1056 8.83931 -4094.37 GPRESSURE: 2352 -4410.93 -106.307 -74.1504 -103.442 -4487.71 6.79098 -69.2406 10.4997 -4078.63 ENERGY: 2352 2582.7943 3621.9999 5563.0942 10.1390 -90575.5634 2242.7516 0.0000 0.0000 0.0000 -76554.7843 0.0000 -76554.7843 -76554.7843 0.0000 -4344.8420 -4325.7546 329585.6008 -4344.8420 -4325.7546 LINE MINIMIZER BRACKET: DX 0.000470972 0.000941944 DU -1.58531 1.89323 DUDX -5126.16 -1594.83 5528.71 PRESSURE: 2353 -4423.05 -107.434 -73.016 -107.434 -4497.57 7.74539 -73.016 7.74539 -4087.45 GPRESSURE: 2353 -4409.05 -104.63 -75.1411 -103.008 -4487.67 7.39239 -70.099 10.5389 -4077.36 ENERGY: 2353 2578.6988 3618.9062 5563.2945 10.0383 -90568.1940 2240.3963 0.0000 0.0000 0.0000 -76556.8599 0.0000 -76556.8599 -76556.8599 0.0000 -4336.0229 -4324.6936 329585.6008 -4336.0229 -4324.6936 LINE MINIMIZER BRACKET: DX 0.00020837 0.000733574 DU -0.182443 2.07567 DUDX -1594.83 -27.0785 5528.71 PRESSURE: 2354 -4423.87 -107.695 -72.811 -107.695 -4498.32 7.85245 -72.811 7.85245 -4087.97 GPRESSURE: 2354 -4409.24 -104.79 -75.029 -103.043 -4487.7 7.33318 -70.0006 10.5354 -4077.51 ENERGY: 2354 2578.9906 3619.1700 5563.2718 10.0458 -90568.9462 2240.6124 0.0000 0.0000 0.0000 -76556.8556 0.0000 -76556.8556 -76556.8556 0.0000 -4336.7175 -4324.8179 329585.6008 -4336.7175 -4324.8179 LINE MINIMIZER BRACKET: DX 0.00020837 7.33574e-05 DU -0.182443 0.0043218 DUDX -1594.83 -27.0785 526.027 PRESSURE: 2355 -4423.18 -107.479 -72.9954 -107.479 -4497.68 7.75868 -72.9954 7.75868 -4087.52 GPRESSURE: 2355 -4409.09 -104.66 -75.1354 -103.018 -4487.67 7.37976 -70.0951 10.534 -4077.38 ENERGY: 2355 2578.7430 3618.9471 5563.2908 10.0395 -90568.3104 2240.4300 0.0000 0.0000 0.0000 -76556.8601 0.0000 -76556.8601 -76556.8601 0.0000 -4336.1270 -4324.7109 329585.6008 -4336.1270 -4324.7109 LINE MINIMIZER BRACKET: DX 1.15499e-05 6.18075e-05 DU -0.000119835 0.00444164 DUDX -27.0785 59.9103 526.027 PRESSURE: 2356 -4423.12 -107.459 -73.0001 -107.459 -4497.64 7.75525 -73.0001 7.75525 -4087.48 GPRESSURE: 2356 -4409.07 -104.646 -75.1335 -103.013 -4487.67 7.38739 -70.0921 10.5386 -4077.36 ENERGY: 2356 2578.7241 3618.9296 5563.2924 10.0390 -90568.2581 2240.4156 0.0000 0.0000 0.0000 -76556.8575 0.0000 -76556.8575 -76556.8575 0.0000 -4336.0794 -4324.7003 329585.6008 -4336.0794 -4324.7003 LINE MINIMIZER BRACKET: DX 4.92244e-06 6.18075e-05 DU -0.0025885 0.00444164 DUDX 22.8609 59.9103 526.027 PRESSURE: 2357 -4423.18 -107.479 -72.9954 -107.479 -4497.68 7.75868 -72.9954 7.75868 -4087.52 GPRESSURE: 2357 -4409.09 -104.66 -75.1355 -103.018 -4487.67 7.37975 -70.0951 10.534 -4077.38 ENERGY: 2357 2578.7430 3618.9471 5563.2908 10.0395 -90568.3104 2240.4300 0.0000 0.0000 0.0000 -76556.8601 0.0000 -76556.8601 -76556.8601 0.0000 -4336.1270 -4324.7109 329585.6008 -4336.1270 -4324.7109 LINE MINIMIZER REDUCING GRADIENT FROM 7946.08 TO 7.94608 PRESSURE: 2358 -4417.1 -106.789 -73.4079 -106.789 -4497.46 5.85553 -73.4079 5.85553 -4083.4 GPRESSURE: 2358 -4409.33 -105.688 -74.2046 -103.335 -4492.07 6.25493 -69.8642 8.56061 -4080.03 ENERGY: 2358 2576.2444 3618.7600 5563.1293 10.0236 -90569.2370 2241.3757 0.0000 0.0000 0.0000 -76559.7040 0.0000 -76559.7040 -76559.7040 0.0000 -4332.6541 -4327.1418 329585.6008 -4332.6541 -4327.1418 PRESSURE: 2359 -4413.02 -106.021 -73.8394 -106.021 -4499.54 3.92943 -73.8394 3.92943 -4081.15 GPRESSURE: 2359 -4409.83 -106.642 -73.2852 -103.578 -4496.97 5.08185 -69.6295 6.52771 -4082.94 ENERGY: 2359 2575.0114 3618.9855 5562.9900 10.0324 -90570.4132 2242.4718 0.0000 0.0000 0.0000 -76560.9221 0.0000 -76560.9221 -76560.9221 0.0000 -4331.2332 -4329.9149 329585.6008 -4331.2332 -4329.9149 PRESSURE: 2360 -4409.88 -104.454 -74.6959 -104.454 -4509.2 0.218306 -74.6959 0.218306 -4081.61 GPRESSURE: 2360 -4410.69 -108.524 -71.4299 -104.05 -4506.92 2.75446 -69.0866 2.45239 -4088.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 2576.3454 3620.6772 5562.7783 10.1242 -90572.6826 2245.1251 0.0000 0.0000 0.0000 -76557.6324 0.0000 -76557.6324 -76557.6324 0.0000 -4333.5616 -4335.5106 329585.6008 -4333.5616 -4335.5106 LINE MINIMIZER BRACKET: DX 0.000486613 0.000973226 DU -1.21812 3.28972 DUDX -4174.92 -399.195 7185.24 PRESSURE: 2361 -4412.37 -105.858 -73.9346 -105.858 -4500.13 3.52491 -73.9346 3.52491 -4080.88 GPRESSURE: 2361 -4409.9 -106.823 -73.1093 -103.618 -4497.92 4.82268 -69.5881 6.09875 -4083.51 ENERGY: 2361 2574.9166 3619.0802 5562.9649 10.0371 -90570.6214 2242.7093 0.0000 0.0000 0.0000 -76560.9133 0.0000 -76560.9133 -76560.9133 0.0000 -4331.1281 -4330.4446 329585.6008 -4331.1281 -4330.4446 LINE MINIMIZER BRACKET: DX 0.000486613 9.73226e-05 DU -1.21812 0.00877034 DUDX -4174.92 -399.195 356.755 PRESSURE: 2362 -4412.75 -105.946 -73.8798 -105.946 -4499.75 3.76661 -73.8798 3.76661 -4081.01 GPRESSURE: 2362 -4409.87 -106.708 -73.2153 -103.586 -4497.34 4.97959 -69.6145 6.35423 -4083.16 ENERGY: 2362 2574.9666 3619.0221 5562.9797 10.0342 -90570.4907 2242.5680 0.0000 0.0000 0.0000 -76560.9201 0.0000 -76560.9201 -76560.9201 0.0000 -4331.1731 -4330.1224 329585.6008 -4331.1731 -4330.1224 LINE MINIMIZER BRACKET: DX 0.000486613 3.96994e-05 DU -1.21812 0.00196939 DUDX -4174.92 -399.195 -90.9527 PRESSURE: 2363 -4413.02 -106.021 -73.8394 -106.021 -4499.54 3.92943 -73.8394 3.92943 -4081.15 GPRESSURE: 2363 -4409.83 -106.642 -73.2852 -103.578 -4496.97 5.08186 -69.6295 6.52771 -4082.94 ENERGY: 2363 2575.0114 3618.9855 5562.9900 10.0324 -90570.4132 2242.4718 0.0000 0.0000 0.0000 -76560.9221 0.0000 -76560.9221 -76560.9221 0.0000 -4331.2332 -4329.9149 329585.6008 -4331.2332 -4329.9149 LINE MINIMIZER REDUCING GRADIENT FROM 8834.53 TO 8.83453 PRESSURE: 2364 -4403.72 -101.59 -71.2326 -101.59 -4491.73 -0.219327 -71.2326 -0.219327 -4071.23 GPRESSURE: 2364 -4406.15 -103.922 -69.2964 -100.32 -4492.71 1.69294 -66.0631 1.87228 -4078.38 ENERGY: 2364 2573.0361 3618.2370 5562.8245 9.9784 -90570.9745 2242.8513 0.0000 0.0000 0.0000 -76564.0472 0.0000 -76564.0472 -76564.0472 0.0000 -4322.2278 -4325.7464 329585.6008 -4322.2278 -4325.7464 PRESSURE: 2365 -4396.35 -97.2153 -68.6989 -97.2153 -4485.97 -4.18834 -68.6989 -4.18834 -4063.32 GPRESSURE: 2365 -4402.61 -101.252 -65.3816 -97.108 -4488.64 -1.55319 -62.5556 -2.65272 -4074.17 ENERGY: 2365 2572.5011 3617.8842 5562.6794 9.9467 -90571.6576 2243.3788 0.0000 0.0000 0.0000 -76565.2675 0.0000 -76565.2675 -76565.2675 0.0000 -4315.2155 -4321.8097 329585.6008 -4315.2155 -4321.8097 PRESSURE: 2366 -4387.11 -88.7765 -63.618 -88.7765 -4480.49 -12.0932 -63.618 -12.0932 -4052.54 GPRESSURE: 2366 -4395.69 -96.1847 -57.5611 -90.9581 -4481 -8.16754 -55.5062 -11.8306 -4065.81 ENERGY: 2366 2575.7458 3618.3653 5562.4504 9.9500 -90573.0098 2244.8896 0.0000 0.0000 0.0000 -76561.6089 0.0000 -76561.6089 -76561.6089 0.0000 -4306.7121 -4314.1685 329585.6008 -4306.7121 -4314.1685 LINE MINIMIZER BRACKET: DX 0.000470533 0.000941067 DU -1.22024 3.65858 DUDX -4603.94 -374.907 8098.36 PRESSURE: 2367 -4395.07 -96.3729 -68.2048 -96.3729 -4485.03 -4.98646 -68.2048 -4.98646 -4061.91 GPRESSURE: 2367 -4401.88 -100.748 -64.6129 -96.4975 -4487.82 -2.21405 -61.8689 -3.56856 -4073.3 ENERGY: 2367 2572.5667 3617.8611 5562.6528 9.9430 -90571.7694 2243.5023 0.0000 0.0000 0.0000 -76565.2435 0.0000 -76565.2435 -76565.2435 0.0000 -4314.0057 -4321.0004 329585.6008 -4314.0057 -4321.0004 LINE MINIMIZER BRACKET: DX 0.000470533 9.41067e-05 DU -1.22024 0.023942 DUDX -4603.94 -374.907 471.397 PRESSURE: 2368 -4395.98 -96.9714 -68.5654 -96.9714 -4485.69 -4.431 -68.5654 -4.431 -4062.89 GPRESSURE: 2368 -4402.41 -101.109 -65.1667 -96.933 -4488.41 -1.75536 -62.3645 -2.93073 -4073.91 ENERGY: 2368 2572.5146 3617.8756 5562.6714 9.9455 -90571.6947 2243.4149 0.0000 0.0000 0.0000 -76565.2726 0.0000 -76565.2726 -76565.2726 0.0000 -4314.8519 -4321.5727 329585.6008 -4314.8519 -4321.5727 LINE MINIMIZER BRACKET: DX 2.80312e-05 6.60755e-05 DU -0.00514682 0.0290889 DUDX -374.907 -122.984 471.397 PRESSURE: 2369 -4395.88 -96.8991 -68.528 -96.8991 -4485.61 -4.49917 -68.528 -4.49917 -4062.77 GPRESSURE: 2369 -4402.36 -101.063 -65.1082 -96.8783 -4488.33 -1.81285 -62.3126 -3.00777 -4073.83 ENERGY: 2369 2572.5189 3617.8737 5562.6693 9.9452 -90571.6980 2243.4243 0.0000 0.0000 0.0000 -76565.2666 0.0000 -76565.2666 -76565.2666 0.0000 -4314.7521 -4321.5044 329585.6008 -4314.7521 -4321.5044 LINE MINIMIZER BRACKET: DX 2.80312e-05 7.21404e-06 DU -0.00514682 0.00603041 DUDX -374.907 -122.984 -58.1478 PRESSURE: 2370 -4395.98 -96.9714 -68.5654 -96.9714 -4485.69 -4.431 -68.5654 -4.431 -4062.89 GPRESSURE: 2370 -4402.41 -101.109 -65.1667 -96.933 -4488.41 -1.75537 -62.3645 -2.93073 -4073.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 2572.5146 3617.8756 5562.6714 9.9455 -90571.6947 2243.4149 0.0000 0.0000 0.0000 -76565.2726 0.0000 -76565.2726 -76565.2726 0.0000 -4314.8519 -4321.5727 329585.6008 -4314.8519 -4321.5727 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 9224.5 TO 9.2245 PRESSURE: 2371 -4513.94 -136.899 -78.7888 -136.899 -4558.09 68.9034 -78.7888 68.9034 -4172.01 GPRESSURE: 2371 -4465.64 -126.963 -89.0351 -124.553 -4526.98 52.9558 -87.1962 57.4449 -4122.62 ENERGY: 2371 2651.4340 3635.0158 5563.0792 10.1847 -90600.3880 2241.0849 0.0000 0.0000 0.0000 -76499.5895 0.0000 -76499.5895 -76499.5895 0.0000 -4414.6808 -4371.7483 329585.6008 -4414.6808 -4371.7483 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 65.6832 DUDX -9224.5 -9224.5 41314.3 PRESSURE: 2372 -4414.98 -104.182 -70.5877 -104.182 -4496.62 8.64932 -70.5877 8.64932 -4080.19 GPRESSURE: 2372 -4412.42 -105.647 -69.6465 -101.812 -4494.15 7.94701 -67.0274 7.8133 -4081.22 ENERGY: 2372 2574.5356 3618.3450 5562.6450 9.8954 -90576.9020 2242.7821 0.0000 0.0000 0.0000 -76568.6989 0.0000 -76568.6989 -76568.6989 0.0000 -4330.5995 -4329.2613 329585.6008 -4330.5995 -4329.2613 LINE MINIMIZER BRACKET: DX 0.00074788 0.00334812 DU -3.42625 69.1094 DUDX -9224.5 -8.26764 41314.3 LINE MINIMIZER REDUCING GRADIENT FROM 7921.95 TO 7.92195 PRESSURE: 2373 -4417.79 -102.584 -69.5589 -102.584 -4493.74 8.72644 -69.5589 8.72644 -4081.3 GPRESSURE: 2373 -4411.35 -102.878 -69.7843 -99.6454 -4489.07 7.01154 -67.1445 7.45309 -4078 ENERGY: 2373 2575.9213 3617.9256 5562.5934 9.8474 -90580.3012 2241.9183 0.0000 0.0000 0.0000 -76572.0951 0.0000 -76572.0951 -76572.0951 0.0000 -4330.9412 -4326.1417 329585.6008 -4330.9412 -4326.1417 PRESSURE: 2374 -4421.02 -101.008 -68.5228 -101.008 -4491.32 8.76897 -68.5228 8.76897 -4082.72 GPRESSURE: 2374 -4410.4 -100.141 -69.9191 -97.5126 -4484.15 6.06015 -67.2552 7.06815 -4074.8 ENERGY: 2374 2578.5013 3617.9952 5562.5604 9.8315 -90583.6911 2241.1197 0.0000 0.0000 0.0000 -76573.6831 0.0000 -76573.6831 -76573.6831 0.0000 -4331.6868 -4323.1195 329585.6008 -4331.6868 -4323.1195 PRESSURE: 2375 -4428.75 -98.0236 -66.4936 -98.0236 -4487.78 8.93711 -66.4936 8.93711 -4086.75 GPRESSURE: 2375 -4408.85 -94.8744 -70.2458 -93.4499 -4474.73 4.27758 -67.5225 6.40468 -4068.64 ENERGY: 2375 2587.2413 3619.6007 5562.5496 9.8954 -90590.4721 2239.7164 0.0000 0.0000 0.0000 -76571.4687 0.0000 -76571.4687 -76571.4687 0.0000 -4334.4249 -4317.4071 329585.6008 -4334.4249 -4317.4071 LINE MINIMIZER BRACKET: DX 0.000541533 0.00108307 DU -1.58802 2.21436 DUDX -4599.96 -1280.51 5351.72 PRESSURE: 2376 -4422.39 -100.419 -68.1314 -100.419 -4490.45 8.80978 -68.1314 8.80978 -4083.36 GPRESSURE: 2376 -4410.09 -99.1086 -69.98 -96.7137 -4482.25 5.72176 -67.3048 6.94666 -4073.57 ENERGY: 2376 2579.8132 3618.1524 5562.5526 9.8339 -90584.9821 2240.8294 0.0000 0.0000 0.0000 -76573.8007 0.0000 -76573.8007 -76573.8007 0.0000 -4332.0677 -4321.9681 329585.6008 -4332.0677 -4321.9681 LINE MINIMIZER BRACKET: DX 0.00020855 0.000874516 DU -0.117596 2.33196 DUDX -1280.51 -2.7919 5351.72 LINE MINIMIZER REDUCING GRADIENT FROM 11942.1 TO 11.9421 PRESSURE: 2377 -4422.4 -99.9213 -69.6069 -99.9213 -4491.26 7.9435 -69.6069 7.9435 -4083.55 GPRESSURE: 2377 -4412.48 -99.9616 -70.7969 -98.0246 -4485.52 6.2042 -68.4423 7.05678 -4075.89 ENERGY: 2377 2578.6575 3617.3569 5562.5063 9.8479 -90586.3024 2240.0747 0.0000 0.0000 0.0000 -76577.8591 0.0000 -76577.8591 -76577.8591 0.0000 -4332.4035 -4324.6305 329585.6008 -4332.4035 -4324.6305 PRESSURE: 2378 -4422.84 -99.4601 -71.0974 -99.4601 -4492.44 7.04982 -71.0974 7.04982 -4084.18 GPRESSURE: 2378 -4414.87 -100.868 -71.6153 -99.3875 -4488.72 6.66688 -69.5773 7.14455 -4078.16 ENERGY: 2378 2578.3268 3616.9288 5562.4744 9.8791 -90587.5866 2239.4299 0.0000 0.0000 0.0000 -76580.5475 0.0000 -76580.5475 -76580.5475 0.0000 -4333.1528 -4327.2509 329585.6008 -4333.1528 -4327.2509 PRESSURE: 2379 -4425.03 -98.4926 -74.1441 -98.4926 -4496.24 5.29078 -74.1441 5.29078 -4086.84 GPRESSURE: 2379 -4419.6 -102.688 -73.2844 -102.122 -4495.27 7.64896 -71.8642 7.36861 -4082.66 ENERGY: 2379 2580.1441 3617.1740 5562.4541 9.9939 -90590.1683 2238.4670 0.0000 0.0000 0.0000 -76581.9353 0.0000 -76581.9353 -76581.9353 0.0000 -4336.0367 -4332.5122 329585.6008 -4336.0367 -4332.5122 PRESSURE: 2380 -4434.69 -96.5257 -80.2823 -96.5257 -4509.28 1.63196 -80.2823 1.63196 -4098.11 GPRESSURE: 2380 -4428.98 -106.525 -76.6035 -107.802 -4508.53 9.54324 -76.351 7.7523 -4091.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 2593.7375 3622.0622 5562.5869 10.4378 -90595.3782 2237.8267 0.0000 0.0000 0.0000 -76568.7271 0.0000 -76568.7271 -76568.7271 0.0000 -4347.3589 -4343.1325 329585.6008 -4347.3589 -4343.1325 LINE MINIMIZER BRACKET: DX 0.000786794 0.00157359 DU -1.38778 13.2082 DUDX -5152.58 1638.06 15252.9 PRESSURE: 2381 -4424.33 -98.7305 -73.4143 -98.7305 -4495.15 5.69626 -73.4143 5.69626 -4086.01 GPRESSURE: 2381 -4418.46 -102.249 -72.8899 -101.462 -4493.68 7.39089 -71.32 7.29277 -4081.57 ENERGY: 2381 2579.4041 3616.9808 5562.4537 9.9598 -90589.5375 2238.6592 0.0000 0.0000 0.0000 -76582.0798 0.0000 -76582.0798 -76582.0798 0.0000 -4335.1644 -4331.2351 329585.6008 -4335.1644 -4331.2351 LINE MINIMIZER BRACKET: DX 0.000597368 0.000189426 DU -1.53224 0.144458 DUDX -5152.58 2.75861 1638.06 LINE MINIMIZER REDUCING GRADIENT FROM 14061.4 TO 14.0614 PRESSURE: 2382 -4413.85 -96.8754 -72.7534 -96.8754 -4491.41 8.23586 -72.7534 8.23586 -4082.62 GPRESSURE: 2382 -4413.85 -101.054 -70.6623 -101.33 -4493.06 10.865 -69.4449 10.032 -4083.23 ENERGY: 2382 2575.9713 3617.0254 5562.4381 9.9319 -90591.7034 2237.0741 0.0000 0.0000 0.0000 -76589.2626 0.0000 -76589.2626 -76589.2626 0.0000 -4329.2902 -4330.0451 329585.6008 -4329.2902 -4330.0451 PRESSURE: 2383 -4405.69 -95.0618 -72.0984 -95.0618 -4489.92 10.7606 -72.0984 10.7606 -4081.6 GPRESSURE: 2383 -4409.14 -99.9218 -68.4558 -101.259 -4492.35 14.3866 -67.5659 12.8063 -4084.74 ENERGY: 2383 2576.9165 3618.4222 5562.4742 9.9308 -90593.7955 2236.0622 0.0000 0.0000 0.0000 -76589.9896 0.0000 -76589.9896 -76589.9896 0.0000 -4325.7376 -4328.7456 329585.6008 -4325.7376 -4328.7456 PRESSURE: 2384 -4396.45 -91.4658 -70.6453 -91.4658 -4494.27 15.9099 -70.6453 15.9099 -4087.15 GPRESSURE: 2384 -4399.48 -97.7977 -64.0147 -101.247 -4491.23 21.6634 -63.7406 18.5782 -4087.82 ENERGY: 2384 2591.9897 3625.2620 5562.6996 10.0089 -90598.0536 2235.7424 0.0000 0.0000 0.0000 -76572.3510 0.0000 -76572.3510 -76572.3510 0.0000 -4325.9557 -4326.1745 329585.6008 -4325.9557 -4326.1745 LINE MINIMIZER BRACKET: DX 0.000733144 0.00146629 DU -0.726961 17.6386 DUDX -5348.22 3358.43 20818.5 PRESSURE: 2385 -4408.57 -95.7687 -72.3492 -95.7687 -4490.23 9.78217 -72.3492 9.78217 -4081.72 GPRESSURE: 2385 -4410.97 -100.363 -69.3024 -101.29 -4492.64 13.0188 -68.2883 11.7254 -4084.19 ENERGY: 2385 2576.0324 3617.7230 5562.4542 9.9281 -90593.0017 2236.3852 0.0000 0.0000 0.0000 -76590.4789 0.0000 -76590.4789 -76590.4789 0.0000 -4326.8396 -4329.2667 329585.6008 -4326.8396 -4329.2667 LINE MINIMIZER BRACKET: DX 0.000450131 0.000283013 DU -1.21625 0.489285 DUDX -5348.22 -2.77466 3358.43 LINE MINIMIZER REDUCING GRADIENT FROM 13553.6 TO 13.5536 PRESSURE: 2386 -4421.98 -96.5624 -67.7717 -96.5624 -4494.32 14.6776 -67.7717 14.6776 -4084.92 GPRESSURE: 2386 -4420.58 -96.9258 -66.9601 -99.0433 -4492.55 16.0406 -65.8829 15.7404 -4084.97 ENERGY: 2386 2576.4118 3618.2565 5562.3688 9.8287 -90599.7972 2235.7987 0.0000 0.0000 0.0000 -76597.1327 0.0000 -76597.1327 -76597.1327 0.0000 -4333.7370 -4332.7024 329585.6008 -4333.7370 -4332.7024 PRESSURE: 2387 -4437.93 -97.344 -63.255 -97.344 -4500.65 19.4765 -63.255 19.4765 -4090.6 GPRESSURE: 2387 -4430.38 -93.541 -64.6685 -96.8331 -4492.48 19.0125 -63.499 19.6924 -4085.9 ENERGY: 2387 2580.9474 3620.0358 5562.3451 9.8313 -90606.6736 2235.7101 0.0000 0.0000 0.0000 -76597.8038 0.0000 -76597.8038 -76597.8038 0.0000 -4343.0569 -4336.2535 329585.6008 -4343.0569 -4336.2535 PRESSURE: 2388 -4476.98 -98.6873 -54.1953 -98.6873 -4519.69 29.0062 -54.1953 29.0062 -4108.96 GPRESSURE: 2388 -4450.08 -86.7738 -60.0959 -92.4001 -4491.98 24.9929 -58.6819 27.6209 -4087.76 ENERGY: 2388 2602.5070 3627.3368 5562.4868 10.1403 -90620.2971 2237.0126 0.0000 0.0000 0.0000 -76580.8135 0.0000 -76580.8135 -76580.8135 0.0000 -4368.5443 -4343.2745 329585.6008 -4368.5443 -4343.2745 LINE MINIMIZER BRACKET: DX 0.000716264 0.00143253 DU -0.671063 16.9903 DUDX -5079.7 3389.43 20365.5 PRESSURE: 2389 -4431.43 -97.0281 -65.0088 -97.0281 -4497.92 17.582 -65.0088 17.582 -4088.1 GPRESSURE: 2389 -4426.58 -94.8512 -65.5519 -97.6839 -4492.53 17.827 -64.4211 18.1263 -4085.55 ENERGY: 2389 2578.6755 3619.1904 5562.3470 9.8182 -90604.0008 2235.6857 0.0000 0.0000 0.0000 -76598.2840 0.0000 -76598.2840 -76598.2840 0.0000 -4339.1528 -4334.8854 329585.6008 -4339.1528 -4334.8854 LINE MINIMIZER BRACKET: DX 0.000435688 0.000280576 DU -1.15127 0.480204 DUDX -5079.7 71.6253 3389.43 PRESSURE: 2390 -4430.44 -96.9743 -65.28 -96.9743 -4497.55 17.2924 -65.28 17.2924 -4087.74 GPRESSURE: 2390 -4425.97 -95.0511 -65.6876 -97.8111 -4492.56 17.6487 -64.5634 17.8865 -4085.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 2578.3799 3619.0762 5562.3481 9.8175 -90603.5843 2235.6888 0.0000 0.0000 0.0000 -76598.2737 0.0000 -76598.2737 -76598.2737 0.0000 -4338.5770 -4334.6713 329585.6008 -4338.5770 -4334.6713 LINE MINIMIZER BRACKET: DX 4.35688e-05 0.000280576 DU -0.0102998 0.480204 DUDX -443.504 71.6253 3389.43 PRESSURE: 2391 -4431.32 -97.0223 -65.042 -97.0223 -4497.88 17.5472 -65.042 17.5472 -4088.06 GPRESSURE: 2391 -4426.51 -94.8751 -65.5694 -97.699 -4492.53 17.8057 -64.439 18.0973 -4085.55 ENERGY: 2391 2578.6404 3619.1769 5562.3471 9.8181 -90603.9539 2235.6860 0.0000 0.0000 0.0000 -76598.2855 0.0000 -76598.2855 -76598.2855 0.0000 -4339.0873 -4334.8623 329585.6008 -4339.0873 -4334.8623 LINE MINIMIZER BRACKET: DX 3.85033e-05 5.06547e-06 DU -0.0118279 0.00152811 DUDX -443.504 11.7281 71.6253 LINE MINIMIZER REDUCING GRADIENT FROM 12861 TO 12.861 PRESSURE: 2392 -4428.52 -95.5382 -65.6337 -95.5382 -4500.24 19.3848 -65.6337 19.3848 -4095.36 GPRESSURE: 2392 -4421.31 -91.4991 -67.1301 -95.559 -4491.34 16.8931 -65.8336 19.9002 -4088.09 ENERGY: 2392 2578.7787 3618.4249 5562.3354 9.8178 -90609.4528 2236.0072 0.0000 0.0000 0.0000 -76604.0888 0.0000 -76604.0888 -76604.0888 0.0000 -4341.3732 -4333.5792 329585.6008 -4341.3732 -4333.5792 PRESSURE: 2393 -4427.65 -93.9883 -66.1699 -93.9883 -4504.58 21.235 -66.1699 21.235 -4104.93 GPRESSURE: 2393 -4416.04 -88.0983 -68.6208 -93.3959 -4490.24 15.9552 -67.1554 21.6678 -4090.9 ENERGY: 2393 2582.9482 3619.2610 5562.3860 9.8882 -90614.9016 2236.7459 0.0000 0.0000 0.0000 -76603.6723 0.0000 -76603.6723 -76603.6723 0.0000 -4345.7159 -4332.3928 329585.6008 -4345.7159 -4332.3928 LINE MINIMIZER BRACKET: DX 0.000689061 0.000689061 DU -5.80326 0.416462 DUDX -12861 -3905.58 5050.78 PRESSURE: 2394 -4427.89 -94.8956 -65.8899 -94.8956 -4501.85 20.1577 -65.8899 20.1577 -4099.17 GPRESSURE: 2394 -4419.02 -90.0489 -67.8011 -94.6456 -4490.83 16.4635 -66.4308 20.6444 -4089.22 ENERGY: 2394 2580.0893 3618.5918 5562.3496 9.8397 -90611.7922 2236.2758 0.0000 0.0000 0.0000 -76604.6460 0.0000 -76604.6460 -76604.6460 0.0000 -4342.9705 -4333.0231 329585.6008 -4342.9705 -4333.0231 LINE MINIMIZER BRACKET: DX 0.000298359 0.000390702 DU -0.557204 0.973665 DUDX -3905.58 -27.9177 5050.78 PRESSURE: 2395 -4427.84 -94.7988 -65.9181 -94.7988 -4502.08 20.2673 -65.9181 20.2673 -4099.7 GPRESSURE: 2395 -4418.73 -89.8474 -67.8836 -94.5149 -4490.75 16.4153 -66.5033 20.7493 -4089.37 ENERGY: 2395 2580.3169 3618.6357 5562.3523 9.8435 -90612.0947 2236.3168 0.0000 0.0000 0.0000 -76604.6295 0.0000 -76604.6295 -76604.6295 0.0000 -4343.2046 -4332.9482 329585.6008 -4343.2046 -4332.9482 LINE MINIMIZER BRACKET: DX 0.000298359 3.90702e-05 DU -0.557204 0.0164917 DUDX -3905.58 -27.9177 479.872 PRESSURE: 2396 -4427.88 -94.8861 -65.8931 -94.8861 -4501.88 20.1694 -65.8931 20.1694 -4099.23 GPRESSURE: 2396 -4418.99 -90.0293 -67.81 -94.6331 -4490.82 16.4594 -66.4379 20.6551 -4089.24 ENERGY: 2396 2580.1115 3618.5959 5562.3499 9.8401 -90611.8241 2236.2799 0.0000 0.0000 0.0000 -76604.6469 0.0000 -76604.6469 -76604.6469 0.0000 -4342.9957 -4333.0176 329585.6008 -4342.9957 -4333.0176 LINE MINIMIZER BRACKET: DX 3.90702e-06 3.51631e-05 DU -0.000947228 0.0174389 DUDX -27.9177 22.8818 479.872 PRESSURE: 2397 -4427.88 -94.8874 -65.8923 -94.8874 -4501.88 20.1692 -65.8923 20.1692 -4099.22 GPRESSURE: 2397 -4418.99 -90.0316 -67.8086 -94.6346 -4490.82 16.4608 -66.4368 20.655 -4089.24 ENERGY: 2397 2580.1093 3618.5955 5562.3498 9.8400 -90611.8216 2236.2795 0.0000 0.0000 0.0000 -76604.6476 0.0000 -76604.6476 -76604.6476 0.0000 -4342.9939 -4333.0190 329585.6008 -4342.9939 -4333.0190 LINE MINIMIZER BRACKET: DX 3.51631e-06 3.90702e-07 DU -0.00155875 0.000611521 DUDX -27.9177 17.7977 22.8818 PRESSURE: 2398 -4427.88 -94.8883 -65.8942 -94.8883 -4501.87 20.1681 -65.8942 20.1681 -4099.22 GPRESSURE: 2398 -4419 -90.0332 -67.8101 -94.6358 -4490.82 16.4612 -66.4384 20.6543 -4089.24 ENERGY: 2398 2580.1073 3618.5951 5562.3498 9.8400 -90611.8201 2236.2791 0.0000 0.0000 0.0000 -76604.6488 0.0000 -76604.6488 -76604.6488 0.0000 -4342.9932 -4333.0211 329585.6008 -4342.9932 -4333.0211 LINE MINIMIZER BRACKET: DX 3.16468e-06 3.51631e-07 DU -0.00279366 0.00123491 DUDX -27.9177 13.2231 17.7977 PRESSURE: 2399 -4427.88 -94.8891 -65.8932 -94.8891 -4501.87 20.1653 -65.8932 20.1653 -4099.21 GPRESSURE: 2399 -4419 -90.0349 -67.8085 -94.6368 -4490.82 16.4596 -66.4372 20.6516 -4089.24 ENERGY: 2399 2580.1055 3618.5948 5562.3498 9.8399 -90611.8159 2236.2788 0.0000 0.0000 0.0000 -76604.6471 0.0000 -76604.6471 -76604.6471 0.0000 -4342.9893 -4333.0196 329585.6008 -4342.9893 -4333.0196 LINE MINIMIZER BRACKET: DX 3.16468e-07 3.51631e-07 DU -0.00171345 0.00123491 DUDX 9.10447 13.2231 17.7977 PRESSURE: 2400 -4427.88 -94.8883 -65.8942 -94.8883 -4501.87 20.1681 -65.8942 20.1681 -4099.22 GPRESSURE: 2400 -4419 -90.0332 -67.8101 -94.6358 -4490.82 16.4612 -66.4384 20.6542 -4089.24 TIMING: 2400 CPU: 23.9573, 0.00960468/step Wall: 23.9573, 0.00960468/step, 0.00426875 hours remaining, 3646.347656 MB of memory 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 2580.1073 3618.5951 5562.3498 9.8400 -90611.8201 2236.2791 0.0000 0.0000 0.0000 -76604.6488 0.0000 -76604.6488 -76604.6488 0.0000 -4342.9932 -4333.0211 329585.6008 -4342.9932 -4333.0211 LINE MINIMIZER REDUCING GRADIENT FROM 9763.77 TO 9.76377 PRESSURE: 2401 -4426.26 -96.9553 -64.1442 -96.9553 -4498.09 18.7985 -64.1442 18.7985 -4091.07 GPRESSURE: 2401 -4421.27 -92.6421 -66.0923 -97.9116 -4489.39 15.2119 -63.9373 19.8104 -4086.48 ENERGY: 2401 2578.5241 3617.8462 5562.3027 9.8464 -90612.3815 2236.2028 0.0000 0.0000 0.0000 -76607.6594 0.0000 -76607.6594 -76607.6594 0.0000 -4338.4750 -4332.3804 329585.6008 -4338.4750 -4332.3804 PRESSURE: 2402 -4425.02 -99.0188 -62.37 -99.0188 -4494.66 17.4198 -62.37 17.4198 -4083.35 GPRESSURE: 2402 -4423.59 -95.2551 -64.356 -101.192 -4487.96 13.9493 -61.4155 18.9594 -4083.82 ENERGY: 2402 2577.7030 3617.3865 5562.2687 9.8628 -90612.9569 2236.1956 0.0000 0.0000 0.0000 -76609.5403 0.0000 -76609.5403 -76609.5403 0.0000 -4334.3441 -4331.7905 329585.6008 -4334.3441 -4331.7905 PRESSURE: 2403 -4423.52 -103.143 -58.91 -103.143 -4488.86 14.7296 -58.91 14.7296 -4069 GPRESSURE: 2403 -4428.19 -100.499 -60.9744 -107.783 -4485.13 11.4825 -56.4653 17.3049 -4078.61 ENERGY: 2403 2578.3445 3617.3353 5562.2397 9.9259 -90614.0499 2236.3880 0.0000 0.0000 0.0000 -76609.8164 0.0000 -76609.8164 -76609.8164 0.0000 -4327.1273 -4330.6447 329585.6008 -4327.1273 -4330.6447 PRESSURE: 2404 -4425.14 -111.244 -52.0152 -111.244 -4481.87 9.38305 -52.0152 9.38305 -4045.01 GPRESSURE: 2404 -4437.91 -110.941 -54.2679 -120.955 -4479.92 6.57309 -46.6327 13.9974 -4069.04 ENERGY: 2404 2588.7502 3620.7099 5562.3351 10.1717 -90616.3997 2237.5986 0.0000 0.0000 0.0000 -76596.8341 0.0000 -76596.8341 -76596.8341 0.0000 -4317.3412 -4328.9561 329585.6008 -4317.3412 -4328.9561 LINE MINIMIZER BRACKET: DX 0.000734153 0.00146831 DU -0.276068 12.9823 DUDX -3536.5 2684.25 15115.3 PRESSURE: 2405 -4424.01 -101.333 -60.4226 -101.333 -4491.25 15.9256 -60.4226 15.9256 -4075.08 GPRESSURE: 2405 -4426.17 -98.193 -62.4521 -104.885 -4486.38 12.5815 -58.6306 18.0458 -4080.84 ENERGY: 2405 2577.6885 3617.2152 5562.2461 9.8933 -90613.5724 2236.2697 0.0000 0.0000 0.0000 -76610.2596 0.0000 -76610.2596 -76610.2596 0.0000 -4330.1116 -4331.1318 329585.6008 -4330.1116 -4331.1318 LINE MINIMIZER BRACKET: DX 0.000412182 0.000321972 DU -0.719298 0.44323 DUDX -3536.5 -43.2891 2684.25 PRESSURE: 2406 -4423.94 -101.517 -60.2786 -101.517 -4491 15.8004 -60.2786 15.8004 -4074.47 GPRESSURE: 2406 -4426.36 -98.4267 -62.3106 -105.177 -4486.26 12.4653 -58.4214 17.966 -4080.63 ENERGY: 2406 2577.7278 3617.2172 5562.2450 9.8962 -90613.6230 2236.2791 0.0000 0.0000 0.0000 -76610.2577 0.0000 -76610.2577 -76610.2577 0.0000 -4329.8037 -4331.0855 329585.6008 -4329.8037 -4331.0855 LINE MINIMIZER BRACKET: DX 0.000412182 3.21972e-05 DU -0.719298 0.0018941 DUDX -3536.5 -43.2891 229.508 PRESSURE: 2407 -4423.99 -101.371 -60.3907 -101.371 -4491.19 15.9005 -60.3907 15.9005 -4074.95 GPRESSURE: 2407 -4426.21 -98.2416 -62.4209 -104.947 -4486.36 12.5585 -58.5849 18.0304 -4080.8 ENERGY: 2407 2577.6963 3617.2154 5562.2458 9.8939 -90613.5830 2236.2716 0.0000 0.0000 0.0000 -76610.2599 0.0000 -76610.2599 -76610.2599 0.0000 -4330.0460 -4331.1218 329585.6008 -4330.0460 -4331.1218 LINE MINIMIZER BRACKET: DX 6.82443e-06 2.53727e-05 DU -0.000249438 0.00214354 DUDX -43.2891 14.5308 229.508 PRESSURE: 2408 -4424 -101.366 -60.3953 -101.366 -4491.2 15.9041 -60.3953 15.9041 -4074.97 GPRESSURE: 2408 -4426.21 -98.2347 -62.4254 -104.938 -4486.36 12.5618 -58.5914 18.0326 -4080.8 ENERGY: 2408 2577.6952 3617.2154 5562.2459 9.8938 -90613.5815 2236.2713 0.0000 0.0000 0.0000 -76610.2599 0.0000 -76610.2599 -76610.2599 0.0000 -4330.0554 -4331.1232 329585.6008 -4330.0554 -4331.1232 LINE MINIMIZER BRACKET: DX 9.70646e-07 2.53727e-05 DU -3.01606e-06 0.00214354 DUDX 6.30669 14.5308 229.508 PRESSURE: 2409 -4423.99 -101.371 -60.3907 -101.371 -4491.19 15.9005 -60.3907 15.9005 -4074.95 GPRESSURE: 2409 -4426.21 -98.2416 -62.4209 -104.947 -4486.36 12.5585 -58.5849 18.0304 -4080.8 ENERGY: 2409 2577.6963 3617.2154 5562.2458 9.8939 -90613.5830 2236.2716 0.0000 0.0000 0.0000 -76610.2599 0.0000 -76610.2599 -76610.2599 0.0000 -4330.0460 -4331.1218 329585.6008 -4330.0460 -4331.1218 LINE MINIMIZER REDUCING GRADIENT FROM 9935.91 TO 9.93591 PRESSURE: 2410 -4418.15 -95.1155 -59.4011 -95.1155 -4489.74 15.7416 -59.4011 15.7416 -4070.16 GPRESSURE: 2410 -4422.52 -92.8551 -60.9072 -100.389 -4488.81 12.3773 -57.0396 16.8991 -4081.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 2575.5610 3616.9083 5562.1541 9.9340 -90615.7171 2236.2842 0.0000 0.0000 0.0000 -76614.8756 0.0000 -76614.8756 -76614.8756 0.0000 -4326.0203 -4330.8011 329585.6008 -4326.0203 -4330.8011 PRESSURE: 2411 -4413.72 -88.8808 -58.3295 -88.8808 -4489.62 15.5987 -58.3295 15.5987 -4066.63 GPRESSURE: 2411 -4418.99 -87.5495 -59.3068 -95.9222 -4491.28 12.1821 -55.3942 15.747 -4081.41 ENERGY: 2411 2576.2142 3617.5773 5562.1082 10.0205 -90617.8036 2236.5285 0.0000 0.0000 0.0000 -76615.3548 0.0000 -76615.3548 -76615.3548 0.0000 -4323.3236 -4330.5635 329585.6008 -4323.3236 -4330.5635 PRESSURE: 2412 -4409.3 -76.3401 -56.1372 -76.3401 -4493.45 15.34 -56.1372 15.34 -4063.74 GPRESSURE: 2412 -4412.63 -77.0596 -56.033 -87.1409 -4496.4 11.715 -52.0233 13.3811 -4082.74 ENERGY: 2412 2585.8986 3621.8434 5562.1520 10.3299 -90622.0342 2237.7078 0.0000 0.0000 0.0000 -76604.1025 0.0000 -76604.1025 -76604.1025 0.0000 -4322.1599 -4330.5902 329585.6008 -4322.1599 -4330.5902 LINE MINIMIZER BRACKET: DX 0.000667652 0.0013353 DU -0.479256 11.2524 DUDX -3809.76 2315.73 14575.5 PRESSURE: 2413 -4415.26 -91.2675 -58.7277 -91.2675 -4489.52 15.6475 -58.7277 15.6475 -4067.81 GPRESSURE: 2413 -4420.33 -89.5737 -59.9074 -97.6259 -4490.35 12.2534 -56.0144 16.1846 -4081.25 ENERGY: 2413 2575.6357 3617.2068 5562.1203 9.9821 -90617.0135 2236.4080 0.0000 0.0000 0.0000 -76615.6606 0.0000 -76615.6606 -76615.6606 0.0000 -4324.1967 -4330.6451 329585.6008 -4324.1967 -4330.6451 LINE MINIMIZER BRACKET: DX 0.000412819 0.000254834 DU -0.785008 0.305752 DUDX -3809.76 -22.429 2315.73 PRESSURE: 2414 -4415.09 -91.0359 -58.6934 -91.0359 -4489.54 15.6456 -58.6934 15.6456 -4067.69 GPRESSURE: 2414 -4420.2 -89.3781 -59.8532 -97.4624 -4490.46 12.2497 -55.9579 16.1441 -4081.27 ENERGY: 2414 2575.6752 3617.2374 5562.1188 9.9856 -90617.0980 2236.4186 0.0000 0.0000 0.0000 -76615.6623 0.0000 -76615.6623 -76615.6623 0.0000 -4324.1068 -4330.6423 329585.6008 -4324.1068 -4330.6423 LINE MINIMIZER BRACKET: DX 2.54834e-05 0.00022935 DU -0.00172132 0.307473 DUDX -22.429 211.375 2315.73 PRESSURE: 2415 -4415.15 -91.1238 -58.7031 -91.1238 -4489.54 15.6516 -58.7031 15.6516 -4067.73 GPRESSURE: 2415 -4420.25 -89.4526 -59.8705 -97.5244 -4490.42 12.2566 -55.9761 16.1649 -4081.26 ENERGY: 2415 2575.6598 3617.2257 5562.1194 9.9843 -90617.0668 2236.4145 0.0000 0.0000 0.0000 -76615.6632 0.0000 -76615.6632 -76615.6632 0.0000 -4324.1416 -4330.6441 329585.6008 -4324.1416 -4330.6441 LINE MINIMIZER BRACKET: DX 1.58273e-05 9.65601e-06 DU -0.00261586 0.000894544 DUDX -22.429 122.77 211.375 PRESSURE: 2416 -4415.18 -91.156 -58.7045 -91.156 -4489.53 15.6548 -58.7045 15.6548 -4067.75 GPRESSURE: 2416 -4420.27 -89.4799 -59.8744 -97.5477 -4490.4 12.26 -55.9806 16.1729 -4081.26 ENERGY: 2416 2575.6545 3617.2216 5562.1196 9.9838 -90617.0558 2236.4131 0.0000 0.0000 0.0000 -76615.6632 0.0000 -76615.6632 -76615.6632 0.0000 -4324.1537 -4330.6447 329585.6008 -4324.1537 -4330.6447 LINE MINIMIZER BRACKET: DX 3.37295e-06 9.65601e-06 DU -2.90856e-05 0.000894544 DUDX 91.8095 122.77 211.375 PRESSURE: 2417 -4415.15 -91.1238 -58.7031 -91.1238 -4489.54 15.6516 -58.7031 15.6516 -4067.73 GPRESSURE: 2417 -4420.25 -89.4526 -59.8705 -97.5244 -4490.42 12.2566 -55.9761 16.1649 -4081.26 ENERGY: 2417 2575.6598 3617.2257 5562.1194 9.9843 -90617.0668 2236.4145 0.0000 0.0000 0.0000 -76615.6632 0.0000 -76615.6632 -76615.6632 0.0000 -4324.1416 -4330.6441 329585.6008 -4324.1416 -4330.6441 LINE MINIMIZER REDUCING GRADIENT FROM 8797.03 TO 8.79703 PRESSURE: 2418 -4425.08 -97.7864 -56.2348 -97.7864 -4495.66 15.5905 -56.2348 15.5905 -4082.71 GPRESSURE: 2418 -4422.9 -95.1561 -57.1903 -103.299 -4494.15 12.4552 -53.8868 15.8197 -4087.1 ENERGY: 2418 2576.8655 3617.2717 5561.9686 9.9800 -90623.1473 2237.1192 0.0000 0.0000 0.0000 -76619.9422 0.0000 -76619.9422 -76619.9422 0.0000 -4334.4824 -4334.7190 329585.6008 -4334.4824 -4334.7190 PRESSURE: 2419 -4436.36 -104.462 -53.7492 -104.462 -4502.94 15.611 -53.7492 15.611 -4098.66 GPRESSURE: 2419 -4425.78 -100.912 -54.4656 -109.144 -4497.88 12.6912 -51.7639 15.5245 -4092.9 ENERGY: 2419 2580.2878 3618.0988 5561.8590 10.0154 -90629.2153 2238.0502 0.0000 0.0000 0.0000 -76620.9040 0.0000 -76620.9040 -76620.9040 0.0000 -4345.9877 -4338.8534 329585.6008 -4345.9877 -4338.8534 PRESSURE: 2420 -4462.64 -117.717 -48.7821 -117.717 -4521.21 15.6304 -48.7821 15.6304 -4133.67 GPRESSURE: 2420 -4431.8 -112.458 -48.9255 -120.914 -4505.63 13.0191 -47.4506 14.7963 -4104.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 2593.8011 3622.0941 5561.7634 10.2048 -90641.3246 2240.5891 0.0000 0.0000 0.0000 -76612.8722 0.0000 -76612.8722 -76612.8722 0.0000 -4372.5081 -4347.3089 329585.6008 -4372.5081 -4347.3089 LINE MINIMIZER BRACKET: DX 0.000669127 0.00133825 DU -0.961846 8.03181 DUDX -3881.12 1038.76 10899.9 PRESSURE: 2421 -4433.85 -103.07 -54.2647 -103.07 -4501.31 15.5986 -54.2647 15.5986 -4095.21 GPRESSURE: 2421 -4425.12 -99.7098 -55.0337 -107.922 -4497.1 12.6361 -52.2049 15.5828 -4091.66 ENERGY: 2421 2579.3861 3617.8606 5561.8786 10.0047 -90627.9252 2237.8362 0.0000 0.0000 0.0000 -76620.9590 0.0000 -76620.9590 -76620.9590 0.0000 -4343.4565 -4337.9593 329585.6008 -4343.4565 -4337.9593 LINE MINIMIZER BRACKET: DX 0.00052878 0.000140347 DU -1.01677 0.0549193 DUDX -3881.12 6.41661 1038.76 LINE MINIMIZER REDUCING GRADIENT FROM 9535.92 TO 9.53592 PRESSURE: 2422 -4433.91 -99.7851 -54.5459 -99.7851 -4510.13 13.49 -54.5459 13.49 -4097.37 GPRESSURE: 2422 -4421.21 -97.5718 -56.1956 -104.072 -4506.06 11.7235 -52.839 14.8146 -4088.07 ENERGY: 2422 2579.7145 3617.4306 5561.6829 9.9947 -90632.2507 2238.3009 0.0000 0.0000 0.0000 -76625.1270 0.0000 -76625.1270 -76625.1270 0.0000 -4347.1371 -4338.4453 329585.6008 -4347.1371 -4338.4453 PRESSURE: 2423 -4435 -96.535 -54.7975 -96.535 -4520.39 11.4443 -54.7975 11.4443 -4100.66 GPRESSURE: 2423 -4417.17 -95.5379 -57.3084 -100.336 -4515.2 10.7807 -53.4306 14.0275 -4084.53 ENERGY: 2423 2582.3786 3617.6999 5561.5144 10.0078 -90636.5623 2239.0010 0.0000 0.0000 0.0000 -76625.9607 0.0000 -76625.9607 -76625.9607 0.0000 -4352.0168 -4338.9690 329585.6008 -4352.0168 -4338.9690 PRESSURE: 2424 -4441.02 -89.7968 -55.3157 -89.7968 -4545.07 7.66678 -55.3157 7.66678 -4110.98 GPRESSURE: 2424 -4409.42 -91.4863 -59.4448 -92.8721 -4533.95 8.94978 -54.5428 12.5193 -4077.97 ENERGY: 2424 2594.7257 3620.3337 5561.2585 10.1024 -90645.4120 2241.1058 0.0000 0.0000 0.0000 -76617.8859 0.0000 -76617.8859 -76617.8859 0.0000 -4365.6892 -4340.4489 329585.6008 -4365.6892 -4340.4489 LINE MINIMIZER BRACKET: DX 0.000610402 0.0012208 DU -0.833683 8.07475 DUDX -4132.75 1270.26 12092.3 PRESSURE: 2425 -4434.62 -97.3092 -54.7479 -97.3092 -4517.78 11.9028 -54.7479 11.9028 -4099.74 GPRESSURE: 2425 -4418.13 -96.009 -57.0542 -101.22 -4512.97 10.9815 -53.3003 14.1902 -4085.36 ENERGY: 2425 2581.5230 3617.5711 5561.5525 10.0025 -90635.5083 2238.8108 0.0000 0.0000 0.0000 -76626.0484 0.0000 -76626.0484 -76626.0484 0.0000 -4350.7123 -4338.8192 329585.6008 -4350.7123 -4338.8192 LINE MINIMIZER BRACKET: DX 0.000463332 0.00014707 DU -0.9214 0.0877166 DUDX -4132.75 -31.589 1270.26 PRESSURE: 2426 -4434.64 -97.2321 -54.7543 -97.2321 -4518.03 11.8568 -54.7543 11.8568 -4099.82 GPRESSURE: 2426 -4418.03 -95.9621 -57.0816 -101.132 -4513.19 10.9613 -53.3143 14.1745 -4085.27 ENERGY: 2426 2581.6025 3617.5821 5561.5487 10.0030 -90635.6080 2238.8292 0.0000 0.0000 0.0000 -76626.0425 0.0000 -76626.0425 -76626.0425 0.0000 -4350.8328 -4338.8273 329585.6008 -4350.8328 -4338.8273 LINE MINIMIZER BRACKET: DX 0.000463332 1.4707e-05 DU -0.9214 0.00586725 DUDX -4132.75 -31.589 98.5787 PRESSURE: 2427 -4434.62 -97.301 -54.7481 -97.301 -4517.8 11.9006 -54.7481 11.9006 -4099.75 GPRESSURE: 2427 -4418.12 -96.004 -57.0567 -101.211 -4512.99 10.9819 -53.3014 14.1908 -4085.35 ENERGY: 2427 2581.5309 3617.5722 5561.5522 10.0026 -90635.5169 2238.8126 0.0000 0.0000 0.0000 -76626.0465 0.0000 -76626.0465 -76626.0465 0.0000 -4350.7226 -4338.8183 329585.6008 -4350.7226 -4338.8183 LINE MINIMIZER BRACKET: DX 0.000463332 1.4707e-06 DU -0.9214 0.00192522 DUDX -4132.75 -31.589 -18.575 PRESSURE: 2428 -4434.62 -97.3092 -54.7479 -97.3092 -4517.78 11.9028 -54.7479 11.9028 -4099.74 GPRESSURE: 2428 -4418.13 -96.009 -57.0542 -101.22 -4512.97 10.9815 -53.3003 14.1902 -4085.36 ENERGY: 2428 2581.5230 3617.5711 5561.5525 10.0025 -90635.5083 2238.8108 0.0000 0.0000 0.0000 -76626.0484 0.0000 -76626.0484 -76626.0484 0.0000 -4350.7123 -4338.8192 329585.6008 -4350.7123 -4338.8192 LINE MINIMIZER REDUCING GRADIENT FROM 10210.1 TO 10.2101 PRESSURE: 2429 -4436.63 -98.1008 -52.7836 -98.1008 -4511.42 13.6477 -52.7836 13.6477 -4098.77 GPRESSURE: 2429 -4425.28 -99.1093 -55.9015 -102.07 -4512.81 12.1063 -52.0096 15.6541 -4086.57 ENERGY: 2429 2579.4597 3616.8538 5561.4142 10.0099 -90637.6240 2239.6286 0.0000 0.0000 0.0000 -76630.2578 0.0000 -76630.2578 -76630.2578 0.0000 -4348.9378 -4341.5514 329585.6008 -4348.9378 -4341.5514 PRESSURE: 2430 -4439.79 -98.8184 -50.7954 -98.8184 -4506.38 15.4389 -50.7954 15.4389 -4099.08 GPRESSURE: 2430 -4432.3 -102.201 -54.6966 -102.909 -4512.64 13.2052 -50.6894 17.0878 -4087.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 2579.7351 3616.8376 5561.3126 10.0455 -90639.7351 2240.7132 0.0000 0.0000 0.0000 -76631.0911 0.0000 -76631.0911 -76631.0911 0.0000 -4348.4150 -4344.2649 329585.6008 -4348.4150 -4344.2649 PRESSURE: 2431 -4450.26 -100.267 -46.8955 -100.267 -4500.33 19.1391 -46.8955 19.1391 -4103.39 GPRESSURE: 2431 -4446.65 -108.61 -52.2594 -104.82 -4512.35 15.2936 -48.0567 19.8734 -4090.5 ENERGY: 2431 2587.3081 3618.9048 5561.2175 10.2025 -90644.1178 2243.6871 0.0000 0.0000 0.0000 -76622.7977 0.0000 -76622.7977 -76622.7977 0.0000 -4351.3257 -4349.8331 329585.6008 -4351.3257 -4349.8331 LINE MINIMIZER BRACKET: DX 0.000571107 0.00114221 DU -0.833232 8.29338 DUDX -4376.83 1454.67 13135.5 PRESSURE: 2432 -4438.86 -98.6322 -51.2849 -98.6322 -4507.52 14.9417 -51.2849 14.9417 -4098.89 GPRESSURE: 2432 -4430.52 -101.416 -54.9938 -102.685 -4512.69 12.8863 -51.0147 16.6849 -4087.54 ENERGY: 2432 2579.4473 3616.7760 5561.3345 10.0340 -90639.2043 2240.4174 0.0000 0.0000 0.0000 -76631.1950 0.0000 -76631.1950 -76631.1950 0.0000 -4348.4233 -4343.5830 329585.6008 -4348.4233 -4343.5830 LINE MINIMIZER BRACKET: DX 0.000428541 0.000142565 DU -0.937149 0.103917 DUDX -4376.83 -1.27736 1454.67 LINE MINIMIZER REDUCING GRADIENT FROM 8393.82 TO 8.39382 PRESSURE: 2433 -4429.75 -100.197 -49.744 -100.197 -4502.79 15.3008 -49.744 15.3008 -4095.14 GPRESSURE: 2433 -4428.52 -103.332 -53.7372 -102.776 -4511.25 12.6506 -50.7094 16.0429 -4089.1 ENERGY: 2433 2577.6963 3615.6499 5561.2217 9.9872 -90640.6278 2241.1794 0.0000 0.0000 0.0000 -76634.8934 0.0000 -76634.8934 -76634.8934 0.0000 -4342.5599 -4342.9523 329585.6008 -4342.5599 -4342.9523 PRESSURE: 2434 -4421.75 -101.783 -48.2142 -101.783 -4499.09 15.7207 -48.2142 15.7207 -4092.4 GPRESSURE: 2434 -4426.54 -105.341 -52.4617 -102.958 -4509.75 12.4171 -50.3901 15.409 -4090.68 ENERGY: 2434 2577.8366 3615.1798 5561.1347 9.9714 -90642.0536 2242.1607 0.0000 0.0000 0.0000 -76635.7704 0.0000 -76635.7704 -76635.7704 0.0000 -4337.7467 -4342.3219 329585.6008 -4337.7467 -4342.3219 PRESSURE: 2435 -4409.2 -104.817 -45.1916 -104.817 -4495.19 16.6669 -45.1916 16.6669 -4090.08 GPRESSURE: 2435 -4422.82 -109.462 -49.8034 -103.414 -4507.03 11.9129 -49.6834 14.0914 -4094.04 ENERGY: 2435 2583.8092 3616.1980 5561.0410 10.0356 -90645.1037 2244.7870 0.0000 0.0000 0.0000 -76629.2328 0.0000 -76629.2328 -76629.2328 0.0000 -4331.4924 -4341.2937 329585.6008 -4331.4924 -4341.2937 LINE MINIMIZER BRACKET: DX 0.00060403 0.00120806 DU -0.876993 6.53763 DUDX -3783.63 830.766 10092.9 PRESSURE: 2436 -4423.13 -101.492 -48.5164 -101.492 -4499.66 15.6278 -48.5164 15.6278 -4092.81 GPRESSURE: 2436 -4426.9 -104.967 -52.7214 -102.916 -4510 12.4461 -50.4735 15.5109 -4090.38 ENERGY: 2436 2577.6701 3615.2166 5561.1486 9.9720 -90641.7862 2241.9658 0.0000 0.0000 0.0000 -76635.8131 0.0000 -76635.8131 -76635.8131 0.0000 -4338.5352 -4342.4269 329585.6008 -4338.5352 -4342.4269 LINE MINIMIZER BRACKET: DX 0.000494113 0.000109917 DU -0.919744 0.0427508 DUDX -3783.63 -9.45006 830.766 PRESSURE: 2437 -4423 -101.516 -48.4903 -101.516 -4499.61 15.6418 -48.4903 15.6418 -4092.77 GPRESSURE: 2437 -4426.87 -104.999 -52.7 -102.916 -4509.98 12.4484 -50.469 15.5057 -4090.41 ENERGY: 2437 2577.6839 3615.2119 5561.1472 9.9719 -90641.8173 2241.9849 0.0000 0.0000 0.0000 -76635.8175 0.0000 -76635.8175 -76635.8175 0.0000 -4338.4601 -4342.4217 329585.6008 -4338.4601 -4342.4217 LINE MINIMIZER BRACKET: DX 1.09917e-05 9.89252e-05 DU -0.00436603 0.0471168 DUDX -9.45006 74.5818 830.766 PRESSURE: 2438 -4423.01 -101.517 -48.4915 -101.517 -4499.61 15.6397 -48.4915 15.6397 -4092.78 GPRESSURE: 2438 -4426.87 -104.999 -52.7008 -102.919 -4509.98 12.4475 -50.468 15.5055 -4090.41 ENERGY: 2438 2577.6825 3615.2124 5561.1473 9.9719 -90641.8124 2241.9830 0.0000 0.0000 0.0000 -76635.8153 0.0000 -76635.8153 -76635.8153 0.0000 -4338.4654 -4342.4200 329585.6008 -4338.4654 -4342.4200 LINE MINIMIZER BRACKET: DX 1.09917e-06 9.89252e-05 DU -0.00224761 0.0471168 DUDX 66.164 74.5818 830.766 PRESSURE: 2439 -4423 -101.516 -48.4903 -101.516 -4499.61 15.6418 -48.4903 15.6418 -4092.77 GPRESSURE: 2439 -4426.87 -104.999 -52.7 -102.916 -4509.98 12.4484 -50.469 15.5057 -4090.41 ENERGY: 2439 2577.6839 3615.2119 5561.1472 9.9719 -90641.8173 2241.9849 0.0000 0.0000 0.0000 -76635.8175 0.0000 -76635.8175 -76635.8175 0.0000 -4338.4601 -4342.4217 329585.6008 -4338.4601 -4342.4217 LINE MINIMIZER REDUCING GRADIENT FROM 7062.56 TO 7.06256 PRESSURE: 2440 -4426.2 -101.132 -46.5446 -101.132 -4500.72 15.1865 -46.5446 15.1865 -4087.69 GPRESSURE: 2440 -4428.18 -104.54 -50.3349 -101.101 -4506.51 12.6467 -48.4898 15.9123 -4084.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 2578.1519 3615.1075 5561.0631 9.9103 -90645.7615 2242.4764 0.0000 0.0000 0.0000 -76639.0524 0.0000 -76639.0524 -76639.0524 0.0000 -4338.2018 -4339.7366 329585.6008 -4338.2018 -4339.7366 PRESSURE: 2441 -4430.19 -100.739 -44.7234 -100.739 -4502.75 14.7992 -44.7234 14.7992 -4083.48 GPRESSURE: 2441 -4429.47 -104.12 -48.0795 -99.33 -4503.07 12.8479 -46.624 16.3155 -4078.69 ENERGY: 2441 2580.1723 3615.5639 5561.0039 9.8737 -90649.7516 2243.1518 0.0000 0.0000 0.0000 -76639.9859 0.0000 -76639.9859 -76639.9859 0.0000 -4338.8055 -4337.0774 329585.6008 -4338.8055 -4337.0774 PRESSURE: 2442 -4440.39 -99.783 -40.9183 -99.783 -4509.36 14.2989 -40.9183 14.2989 -4077.72 GPRESSURE: 2442 -4431.81 -103.249 -43.3346 -95.7834 -4496.15 13.3199 -42.6614 17.1896 -4067.24 ENERGY: 2442 2588.8767 3618.1544 5560.9608 9.8756 -90657.7765 2245.0562 0.0000 0.0000 0.0000 -76634.8527 0.0000 -76634.8527 -76634.8527 0.0000 -4342.4899 -4331.7307 329585.6008 -4342.4899 -4331.7307 LINE MINIMIZER BRACKET: DX 0.000616287 0.00123257 DU -0.933559 5.13325 DUDX -3314.94 431.588 7935.59 PRESSURE: 2443 -4429.7 -100.79 -44.9341 -100.79 -4502.51 14.8417 -44.9341 14.8417 -4083.88 GPRESSURE: 2443 -4429.32 -104.171 -48.3394 -99.5308 -4503.48 12.8291 -46.8407 16.2738 -4079.31 ENERGY: 2443 2579.8718 3615.4857 5561.0093 9.8765 -90649.3074 2243.0678 0.0000 0.0000 0.0000 -76639.9964 0.0000 -76639.9964 -76639.9964 0.0000 -4338.6967 -4337.3716 329585.6008 -4338.6967 -4337.3716 LINE MINIMIZER BRACKET: DX 0.00054796 6.83267e-05 DU -0.943973 0.0104137 DUDX -3314.94 16.1512 431.588 PRESSURE: 2444 -4429.31 -100.862 -45.1006 -100.862 -4502.28 14.8645 -45.1006 14.8645 -4084.2 GPRESSURE: 2444 -4429.2 -104.243 -48.5448 -99.7228 -4503.77 12.8014 -47.0126 16.2281 -4079.81 ENERGY: 2444 2579.6446 3615.4279 5561.0138 9.8790 -90648.9370 2243.0021 0.0000 0.0000 0.0000 -76639.9696 0.0000 -76639.9696 -76639.9696 0.0000 -4338.5999 -4337.5905 329585.6008 -4338.5999 -4337.5905 LINE MINIMIZER BRACKET: DX 5.4796e-05 6.83267e-05 DU -0.0267206 0.0104137 DUDX -316.985 16.1512 431.588 PRESSURE: 2445 -4429.66 -100.8 -44.9492 -100.8 -4502.48 14.8479 -44.9492 14.8479 -4083.91 GPRESSURE: 2445 -4429.31 -104.181 -48.3581 -99.5531 -4503.5 12.8304 -46.8562 16.2739 -4079.36 ENERGY: 2445 2579.8485 3615.4797 5561.0097 9.8768 -90649.2673 2243.0612 0.0000 0.0000 0.0000 -76639.9914 0.0000 -76639.9914 -76639.9914 0.0000 -4338.6831 -4337.3901 329585.6008 -4338.6831 -4337.3901 LINE MINIMIZER BRACKET: DX 5.4796e-06 6.83267e-05 DU -0.00491128 0.0104137 DUDX -17.1633 16.1512 431.588 PRESSURE: 2446 -4429.7 -100.791 -44.9358 -100.791 -4502.5 14.8429 -44.9358 14.8429 -4083.88 GPRESSURE: 2446 -4429.32 -104.172 -48.3415 -99.5333 -4503.48 12.8299 -46.8423 16.2743 -4079.31 ENERGY: 2446 2579.8695 3615.4851 5561.0093 9.8766 -90649.3016 2243.0671 0.0000 0.0000 0.0000 -76639.9940 0.0000 -76639.9940 -76639.9940 0.0000 -4338.6932 -4337.3714 329585.6008 -4338.6932 -4337.3714 LINE MINIMIZER BRACKET: DX 5.4796e-07 6.83267e-05 DU -0.00234513 0.0104137 DUDX 12.8226 16.1512 431.588 PRESSURE: 2447 -4429.7 -100.79 -44.9341 -100.79 -4502.51 14.8417 -44.9341 14.8417 -4083.88 GPRESSURE: 2447 -4429.32 -104.171 -48.3394 -99.5308 -4503.48 12.8291 -46.8407 16.2738 -4079.31 ENERGY: 2447 2579.8718 3615.4857 5561.0093 9.8765 -90649.3074 2243.0678 0.0000 0.0000 0.0000 -76639.9963 0.0000 -76639.9963 -76639.9963 0.0000 -4338.6967 -4337.3716 329585.6008 -4338.6967 -4337.3716 LINE MINIMIZER REDUCING GRADIENT FROM 6173.13 TO 6.17313 PRESSURE: 2448 -4434.67 -100.441 -46.0721 -100.441 -4504.49 14.6215 -46.0721 14.6215 -4088.83 GPRESSURE: 2448 -4431.82 -103.291 -48.2339 -98.7199 -4502.76 13.4162 -46.6832 17.0308 -4084.95 ENERGY: 2448 2579.7107 3615.5975 5560.9099 9.8611 -90652.3263 2243.4017 0.0000 0.0000 0.0000 -76642.8455 0.0000 -76642.8455 -76642.8455 0.0000 -4342.6649 -4339.8446 329585.6008 -4342.6649 -4339.8446 PRESSURE: 2449 -4440.26 -100.099 -47.1927 -100.099 -4507.19 14.4655 -47.1927 14.4655 -4094.49 GPRESSURE: 2449 -4434.3 -102.469 -48.1111 -97.9745 -4502.06 14.024 -46.5024 17.8096 -4090.67 ENERGY: 2449 2580.8399 3616.2306 5560.8379 9.8705 -90655.3541 2243.8734 0.0000 0.0000 0.0000 -76643.7019 0.0000 -76643.7019 -76643.7019 0.0000 -4347.3135 -4342.3444 329585.6008 -4347.3135 -4342.3444 PRESSURE: 2450 -4453.4 -99.1727 -49.4435 -99.1727 -4514.96 14.3113 -49.4435 14.3113 -4108.27 GPRESSURE: 2450 -4439.25 -100.744 -47.8516 -96.4149 -4501.01 15.2944 -46.1293 19.3921 -4102.65 TIMING: 2450 CPU: 24.4323, 0.00949958/step Wall: 24.4323, 0.00949958/step, 0.0040901 hours remaining, 3646.347656 MB of memory 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 2586.9666 3619.0625 5560.7751 9.9638 -90661.6297 2245.2318 0.0000 0.0000 0.0000 -76639.6299 0.0000 -76639.6299 -76639.6299 0.0000 -4358.8760 -4347.6340 329585.6008 -4358.8760 -4347.6340 LINE MINIMIZER BRACKET: DX 0.000621914 0.00124383 DU -0.856398 4.07191 DUDX -2999.51 172.649 6519.87 PRESSURE: 2451 -4439.67 -100.137 -47.0702 -100.137 -4506.89 14.476 -47.0702 14.476 -4093.91 GPRESSURE: 2451 -4434.06 -102.552 -48.1132 -98.05 -4502.13 13.9607 -46.5095 17.7274 -4090.11 ENERGY: 2451 2580.6689 3616.1438 5560.8439 9.8684 -90655.0560 2243.8200 0.0000 0.0000 0.0000 -76643.7109 0.0000 -76643.7109 -76643.7109 0.0000 -4346.8240 -4342.0993 329585.6008 -4346.8240 -4342.0993 LINE MINIMIZER BRACKET: DX 0.000559722 6.21914e-05 DU -0.865482 0.00908441 DUDX -2999.51 -144.537 172.649 PRESSURE: 2452 -4439.82 -100.125 -47.0996 -100.125 -4506.96 14.4697 -47.0996 14.4697 -4094.05 GPRESSURE: 2452 -4434.12 -102.53 -48.1121 -98.0291 -4502.11 13.9726 -46.5069 17.7442 -4090.25 ENERGY: 2452 2580.7102 3616.1649 5560.8424 9.8689 -90655.1298 2243.8332 0.0000 0.0000 0.0000 -76643.7102 0.0000 -76643.7102 -76643.7102 0.0000 -4346.9446 -4342.1601 329585.6008 -4346.9446 -4342.1601 LINE MINIMIZER BRACKET: DX 0.000559722 1.54657e-05 DU -0.865482 0.000778793 DUDX -2999.51 -144.537 -65.6578 PRESSURE: 2453 -4439.67 -100.137 -47.0702 -100.137 -4506.89 14.476 -47.0702 14.476 -4093.91 GPRESSURE: 2453 -4434.06 -102.552 -48.1132 -98.05 -4502.13 13.9607 -46.5095 17.7274 -4090.11 ENERGY: 2453 2580.6689 3616.1438 5560.8439 9.8684 -90655.0560 2243.8200 0.0000 0.0000 0.0000 -76643.7109 0.0000 -76643.7109 -76643.7109 0.0000 -4346.8240 -4342.0993 329585.6008 -4346.8240 -4342.0993 LINE MINIMIZER REDUCING GRADIENT FROM 6215.42 TO 6.21542 PRESSURE: 2454 -4436.67 -102.529 -49.3583 -102.529 -4511.02 11.4869 -49.3583 11.4869 -4081.96 GPRESSURE: 2454 -4433.32 -103.936 -50.0461 -99.7881 -4508.29 12.0466 -48.0064 14.8896 -4084.44 ENERGY: 2454 2579.4027 3615.6359 5560.7029 9.8405 -90656.1038 2244.0836 0.0000 0.0000 0.0000 -76646.4382 0.0000 -76646.4382 -76646.4382 0.0000 -4343.2184 -4342.0198 329585.6008 -4343.2184 -4342.0198 PRESSURE: 2455 -4434.27 -104.876 -51.6729 -104.876 -4515.88 8.48845 -51.6729 8.48845 -4070.64 GPRESSURE: 2455 -4432.59 -105.307 -51.9923 -101.524 -4514.56 10.1019 -49.5196 12.0189 -4078.85 ENERGY: 2455 2579.5101 3615.5950 5560.5879 9.8399 -90657.1570 2244.4693 0.0000 0.0000 0.0000 -76647.1548 0.0000 -76647.1548 -76647.1548 0.0000 -4340.2639 -4342.0005 329585.6008 -4340.2639 -4342.0005 PRESSURE: 2456 -4431.26 -109.667 -56.34 -109.667 -4527.72 2.55049 -56.34 2.55049 -4050.11 GPRESSURE: 2456 -4431.12 -108.287 -55.8802 -105.24 -4527.37 6.20879 -52.5373 6.26405 -4068.06 ENERGY: 2456 2583.8457 3616.9151 5560.4344 9.9189 -90659.3272 2245.6059 0.0000 0.0000 0.0000 -76642.6072 0.0000 -76642.6072 -76642.6072 0.0000 -4336.3641 -4342.1835 329585.6008 -4336.3641 -4342.1835 LINE MINIMIZER BRACKET: DX 0.000592466 0.00118493 DU -0.716616 4.54753 DUDX -2848.37 516.157 7242.02 PRESSURE: 2457 -4434.63 -104.509 -51.326 -104.509 -4515.11 8.93835 -51.326 8.93835 -4072.29 GPRESSURE: 2457 -4432.74 -105.083 -51.7012 -101.244 -4513.61 10.3954 -49.2922 12.4504 -4079.68 ENERGY: 2457 2579.4067 3615.5714 5560.6034 9.8383 -90657.0104 2244.4039 0.0000 0.0000 0.0000 -76647.1867 0.0000 -76647.1867 -76647.1867 0.0000 -4340.6775 -4342.0126 329585.6008 -4340.6775 -4342.0126 LINE MINIMIZER BRACKET: DX 0.000503863 8.86031e-05 DU -0.748502 0.0318854 DUDX -2848.37 13.1266 516.157 PRESSURE: 2458 -4434.81 -104.324 -51.1254 -104.324 -4514.68 9.20536 -51.1254 9.20536 -4073.24 GPRESSURE: 2458 -4432.79 -104.98 -51.5324 -101.109 -4513.08 10.5732 -49.1602 12.7078 -4080.16 ENERGY: 2458 2579.3616 3615.5627 5560.6125 9.8376 -90656.9177 2244.3679 0.0000 0.0000 0.0000 -76647.1754 0.0000 -76647.1754 -76647.1754 0.0000 -4340.9083 -4342.0092 329585.6008 -4340.9083 -4342.0092 LINE MINIMIZER BRACKET: DX 5.03863e-05 8.86031e-05 DU -0.0113111 0.0318854 DUDX -272.925 13.1266 516.157 PRESSURE: 2459 -4434.66 -104.492 -51.303 -104.492 -4515.06 8.96391 -51.303 8.96391 -4072.39 GPRESSURE: 2459 -4432.76 -105.075 -51.6817 -101.232 -4513.56 10.4122 -49.2766 12.4747 -4079.73 ENERGY: 2459 2579.4017 3615.5704 5560.6043 9.8382 -90657.0020 2244.4002 0.0000 0.0000 0.0000 -76647.1871 0.0000 -76647.1871 -76647.1871 0.0000 -4340.7015 -4342.0133 329585.6008 -4340.7015 -4342.0133 LDB: ============= START OF LOAD BALANCING ============== 46.2443 LDB: ============== END OF LOAD BALANCING =============== 46.2445 LDB: =============== DONE WITH MIGRATION ================ 46.2454 LINE MINIMIZER BRACKET: DX 4.53477e-05 5.03863e-06 DU -0.0117139 0.00040282 DUDX -272.925 -15.4746 13.1266 Info: useSync: 1 useProxySync: 0 PRESSURE: 2460 -4434.66 -104.494 -51.3053 -104.494 -4515.07 8.96041 -51.3053 8.96041 -4072.38 GPRESSURE: 2460 -4432.76 -105.076 -51.6837 -101.234 -4513.56 10.4096 -49.2781 12.4713 -4079.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 2579.4022 3615.5705 5560.6043 9.8382 -90657.0035 2244.4006 0.0000 0.0000 0.0000 -76647.1877 0.0000 -76647.1877 -76647.1877 0.0000 -4340.6998 -4342.0140 329585.6008 -4340.6998 -4342.0140 LINE MINIMIZER BRACKET: DX 5.03863e-07 4.53477e-06 DU -0.000639872 0.00104269 DUDX -15.4746 -12.6129 13.1266 PRESSURE: 2461 -4434.65 -104.496 -51.307 -104.496 -4515.07 8.95812 -51.307 8.95812 -4072.37 GPRESSURE: 2461 -4432.76 -105.077 -51.6852 -101.235 -4513.57 10.4081 -49.2792 12.4691 -4079.72 ENERGY: 2461 2579.4027 3615.5706 5560.6042 9.8383 -90657.0043 2244.4009 0.0000 0.0000 0.0000 -76647.1877 0.0000 -76647.1877 -76647.1877 0.0000 -4340.6977 -4342.0140 329585.6008 -4340.6977 -4342.0140 LINE MINIMIZER BRACKET: DX 4.53477e-07 4.08129e-06 DU -1.7654e-05 0.00106035 DUDX -12.6129 -10.0382 13.1266 PRESSURE: 2462 -4434.65 -104.498 -51.3086 -104.498 -4515.07 8.95607 -51.3086 8.95607 -4072.36 GPRESSURE: 2462 -4432.75 -105.078 -51.6865 -101.236 -4513.57 10.4068 -49.2802 12.4672 -4079.72 ENERGY: 2462 2579.4031 3615.5707 5560.6041 9.8383 -90657.0050 2244.4012 0.0000 0.0000 0.0000 -76647.1877 0.0000 -76647.1877 -76647.1877 0.0000 -4340.6958 -4342.0139 329585.6008 -4340.6958 -4342.0139 LINE MINIMIZER BRACKET: DX 4.53477e-07 4.08129e-07 DU -1.7654e-05 3.75835e-05 DUDX -12.6129 -10.0382 -7.72106 PRESSURE: 2463 -4434.65 -104.496 -51.307 -104.496 -4515.07 8.95812 -51.307 8.95812 -4072.37 GPRESSURE: 2463 -4432.76 -105.077 -51.6852 -101.235 -4513.57 10.4081 -49.2792 12.4691 -4079.72 ENERGY: 2463 2579.4027 3615.5706 5560.6042 9.8383 -90657.0043 2244.4009 0.0000 0.0000 0.0000 -76647.1877 0.0000 -76647.1877 -76647.1877 0.0000 -4340.6977 -4342.0140 329585.6008 -4340.6977 -4342.0140 LINE MINIMIZER REDUCING GRADIENT FROM 6136.09 TO 6.13609 PRESSURE: 2464 -4433.76 -102.204 -49.5706 -102.204 -4509.49 10.1466 -49.5706 10.1466 -4077.55 GPRESSURE: 2464 -4433.35 -103.101 -50.1755 -98.9956 -4508.52 11.3252 -48.0516 12.6394 -4083.63 ENERGY: 2464 2578.0581 3615.2743 5560.5035 9.8030 -90657.5964 2244.1699 0.0000 0.0000 0.0000 -76649.7877 0.0000 -76649.7877 -76649.7877 0.0000 -4340.2671 -4341.8333 329585.6008 -4340.2671 -4341.8333 PRESSURE: 2465 -4433.53 -99.9258 -47.821 -99.9258 -4504.6 11.3483 -47.821 11.3483 -4083.32 GPRESSURE: 2465 -4434.02 -101.149 -48.6426 -96.7887 -4503.58 12.2224 -46.7928 12.7951 -4087.57 ENERGY: 2465 2577.9249 3615.4078 5560.4189 9.7790 -90658.2191 2244.0524 0.0000 0.0000 0.0000 -76650.6361 0.0000 -76650.6361 -76650.6361 0.0000 -4340.4819 -4341.7240 329585.6008 -4340.4819 -4341.7240 PRESSURE: 2466 -4434.88 -95.3649 -44.4326 -95.3649 -4496.55 13.9213 -44.4326 13.9213 -4096.6 GPRESSURE: 2466 -4435.41 -97.2774 -45.6443 -92.4219 -4493.66 14.1064 -44.3391 13.1763 -4095.58 ENERGY: 2466 2581.2978 3616.9656 5560.2974 9.7656 -90659.4062 2244.1538 0.0000 0.0000 0.0000 -76646.9260 0.0000 -76646.9260 -76646.9260 0.0000 -4342.6769 -4341.5507 329585.6008 -4342.6769 -4341.5507 LINE MINIMIZER BRACKET: DX 0.000565983 0.00113197 DU -0.848428 3.71006 DUDX -3019.36 97.6186 6336.05 PRESSURE: 2467 -4433.53 -100.148 -47.978 -100.148 -4505.05 11.2309 -47.978 11.2309 -4082.75 GPRESSURE: 2467 -4433.96 -101.339 -48.7784 -97.0026 -4504.06 12.1377 -46.9012 12.7819 -4087.21 ENERGY: 2467 2577.8836 3615.3751 5560.4266 9.7809 -90658.1667 2244.0591 0.0000 0.0000 0.0000 -76650.6414 0.0000 -76650.6414 -76650.6414 0.0000 -4340.4446 -4341.7445 329585.6008 -4340.4446 -4341.7445 LINE MINIMIZER BRACKET: DX 0.000509385 5.65983e-05 DU -0.853686 0.00525745 DUDX -3019.36 -214.123 97.6186 PRESSURE: 2468 -4433.53 -100.068 -47.9252 -100.068 -4504.89 11.2753 -47.9252 11.2753 -4082.94 GPRESSURE: 2468 -4433.98 -101.271 -48.7328 -96.9252 -4503.88 12.1706 -46.865 12.7891 -4087.33 ENERGY: 2468 2577.8966 3615.3860 5560.4239 9.7802 -90658.1814 2244.0566 0.0000 0.0000 0.0000 -76650.6380 0.0000 -76650.6380 -76650.6380 0.0000 -4340.4527 -4341.7328 329585.6008 -4340.4527 -4341.7328 LINE MINIMIZER BRACKET: DX 0.000509385 1.97369e-05 DU -0.853686 0.0033832 DUDX -3019.36 -214.123 -105.449 PRESSURE: 2469 -4433.53 -100.148 -47.978 -100.148 -4505.05 11.2309 -47.978 11.2309 -4082.75 GPRESSURE: 2469 -4433.96 -101.339 -48.7784 -97.0026 -4504.06 12.1377 -46.9012 12.7819 -4087.21 ENERGY: 2469 2577.8836 3615.3751 5560.4266 9.7809 -90658.1667 2244.0591 0.0000 0.0000 0.0000 -76650.6414 0.0000 -76650.6414 -76650.6414 0.0000 -4340.4446 -4341.7445 329585.6008 -4340.4446 -4341.7445 LINE MINIMIZER REDUCING GRADIENT FROM 5883.08 TO 5.88308 PRESSURE: 2470 -4438.4 -104.165 -47.4738 -104.165 -4507.86 10.7077 -47.4738 10.7077 -4085.2 GPRESSURE: 2470 -4436.27 -106.172 -47.5359 -102.678 -4504.64 11.4285 -46.5691 11.7853 -4085.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 2578.1592 3615.4930 5560.3636 9.7221 -90660.9175 2244.0444 0.0000 0.0000 0.0000 -76653.1351 0.0000 -76653.1351 -76653.1351 0.0000 -4343.8167 -4341.9929 329585.6008 -4343.8167 -4341.9929 PRESSURE: 2471 -4443.87 -108.128 -46.9941 -108.128 -4511.29 10.2499 -46.9941 10.2499 -4088.29 GPRESSURE: 2471 -4438.66 -110.974 -46.3035 -108.329 -4505.31 10.7618 -46.2452 10.8255 -4083.06 ENERGY: 2471 2579.4997 3615.9526 5560.3147 9.6871 -90663.7233 2244.1238 0.0000 0.0000 0.0000 -76654.1453 0.0000 -76654.1453 -76654.1453 0.0000 -4347.8180 -4342.3428 329585.6008 -4347.8180 -4342.3428 PRESSURE: 2472 -4456.72 -115.97 -46.098 -115.97 -4520.01 9.45495 -46.098 9.45495 -4096.22 GPRESSURE: 2472 -4443.78 -120.58 -43.8704 -119.634 -4506.84 9.47221 -45.6138 8.92909 -4079.23 ENERGY: 2472 2585.3780 3617.8978 5560.2588 9.6878 -90669.4501 2244.5648 0.0000 0.0000 0.0000 -76651.6631 0.0000 -76651.6631 -76651.6631 0.0000 -4357.6483 -4343.2868 329585.6008 -4357.6483 -4343.2868 LINE MINIMIZER BRACKET: DX 0.000563727 0.00112745 DU -1.01025 2.48226 DUDX -3172.62 -461.517 4964.26 PRESSURE: 2473 -4445.03 -108.906 -46.9075 -108.906 -4512.06 10.1658 -46.9075 10.1658 -4088.99 GPRESSURE: 2473 -4439.14 -111.924 -46.0651 -109.45 -4505.46 10.634 -46.1903 10.6377 -4082.68 ENERGY: 2473 2579.8957 3616.0856 5560.3066 9.6829 -90664.2900 2244.1510 0.0000 0.0000 0.0000 -76654.1683 0.0000 -76654.1683 -76654.1683 0.0000 -4348.6925 -4342.4242 329585.6008 -4348.6925 -4342.4242 LINE MINIMIZER BRACKET: DX 0.000112745 0.00101471 DU -0.0229327 2.5052 DUDX -461.517 80.8185 4964.26 PRESSURE: 2474 -4444.85 -108.801 -46.9174 -108.801 -4511.93 10.1796 -46.9174 10.1796 -4088.89 GPRESSURE: 2474 -4439.06 -111.795 -46.0968 -109.296 -4505.42 10.6544 -46.1959 10.6664 -4082.73 ENERGY: 2474 2579.8368 3616.0658 5560.3077 9.6834 -90664.2020 2244.1469 0.0000 0.0000 0.0000 -76654.1613 0.0000 -76654.1613 -76654.1613 0.0000 -4348.5580 -4342.4033 329585.6008 -4348.5580 -4342.4033 LINE MINIMIZER BRACKET: DX 1.60296e-05 0.00101471 DU -0.00693957 2.5052 DUDX 3.71485 80.8185 4964.26 PRESSURE: 2475 -4445.03 -108.906 -46.9075 -108.906 -4512.06 10.1658 -46.9075 10.1658 -4088.99 GPRESSURE: 2475 -4439.14 -111.924 -46.0651 -109.45 -4505.46 10.6341 -46.1903 10.6377 -4082.68 ENERGY: 2475 2579.8957 3616.0856 5560.3066 9.6829 -90664.2900 2244.1510 0.0000 0.0000 0.0000 -76654.1683 0.0000 -76654.1683 -76654.1683 0.0000 -4348.6925 -4342.4242 329585.6008 -4348.6925 -4342.4242 LINE MINIMIZER REDUCING GRADIENT FROM 6581.45 TO 6.58145 PRESSURE: 2476 -4447.95 -107.073 -47.1132 -107.073 -4512.69 11.6336 -47.1132 11.6336 -4090.96 GPRESSURE: 2476 -4441.1 -109.657 -45.3889 -108.355 -4505.15 12.1951 -46.674 11.6628 -4084.58 ENERGY: 2476 2580.2808 3615.7830 5560.2047 9.6967 -90667.1167 2244.3556 0.0000 0.0000 0.0000 -76656.7960 0.0000 -76656.7960 -76656.7960 0.0000 -4350.5322 -4343.6110 329585.6008 -4350.5322 -4343.6110 PRESSURE: 2477 -4451.49 -105.205 -47.2926 -105.205 -4513.95 13.1122 -47.2926 13.1122 -4093.54 GPRESSURE: 2477 -4443.12 -107.378 -44.6943 -107.247 -4504.91 13.7459 -47.13 12.6695 -4086.56 ENERGY: 2477 2581.6394 3615.7846 5560.1168 9.7299 -90669.9820 2244.6715 0.0000 0.0000 0.0000 -76658.0398 0.0000 -76658.0398 -76658.0398 0.0000 -4352.9971 -4344.8649 329585.6008 -4352.9971 -4344.8649 PRESSURE: 2478 -4460.07 -101.638 -47.6174 -101.638 -4518.34 16.1252 -47.6174 16.1252 -4100.44 GPRESSURE: 2478 -4446.95 -103.027 -43.2805 -105.263 -4504.53 16.8391 -48.015 14.6711 -4090.61 ENERGY: 2478 2587.2806 3616.6994 5559.9834 9.8549 -90675.6710 2245.6364 0.0000 0.0000 0.0000 -76656.2163 0.0000 -76656.2163 -76656.2163 0.0000 -4359.6179 -4347.3649 329585.6008 -4359.6179 -4347.3649 LINE MINIMIZER BRACKET: DX 0.000502004 0.00100401 DU -1.24382 1.82347 DUDX -3775.6 -969.25 4647.86 PRESSURE: 2479 -4452.81 -104.568 -47.3672 -104.568 -4514.53 13.6206 -47.3672 13.6206 -4094.57 GPRESSURE: 2479 -4443.77 -106.601 -44.4678 -106.879 -4504.83 14.2729 -47.3025 13.0076 -4087.25 ENERGY: 2479 2582.3407 3615.8564 5560.0896 9.7460 -90670.9622 2244.8074 0.0000 0.0000 0.0000 -76658.1221 0.0000 -76658.1221 -76658.1221 0.0000 -4353.9710 -4345.2830 329585.6008 -4353.9710 -4345.2830 LDB: ============= START OF LOAD BALANCING ============== 46.439 LDB: Largest compute 1392 load 0.020095 is 12.1% of average load 0.165602 LDB: Average compute 0.005442 is 3.3% of average load 0.165602 LDB: TIME 46.4412 LOAD: AVG 0.165602 MAX 0.178648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.35 MB LDB: TIME 46.4428 LOAD: AVG 0.165602 MAX 0.178648 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3646.35 MB LDB: TIME 46.4456 LOAD: AVG 0.165602 MAX 0.174795 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3646.35 MB LDB: ============== END OF LOAD BALANCING =============== 46.4477 LDB: =============== DONE WITH MIGRATION ================ 46.4498 LINE MINIMIZER BRACKET: DX 0.000174682 0.000829325 DU -0.0822929 1.90576 DUDX -969.25 7.47626 4647.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 2480 -4452.68 -104.636 -47.3599 -104.636 -4514.48 13.5733 -47.3599 13.5733 -4094.47 GPRESSURE: 2480 -4443.72 -106.683 -44.4906 -106.92 -4504.84 14.2243 -47.2851 12.9774 -4087.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 2582.2652 3615.8476 5560.0922 9.7443 -90670.8705 2244.7932 0.0000 0.0000 0.0000 -76658.1280 0.0000 -76658.1280 -76658.1280 0.0000 -4353.8779 -4345.2485 329585.6008 -4353.8779 -4345.2485 LINE MINIMIZER BRACKET: DX 0.000157214 1.74682e-05 DU -0.0881622 0.00586931 DUDX -969.25 -90.229 7.47626 PRESSURE: 2481 -4452.7 -104.629 -47.361 -104.629 -4514.48 13.579 -47.361 13.579 -4094.48 GPRESSURE: 2481 -4443.73 -106.675 -44.4884 -106.916 -4504.84 14.2303 -47.2872 12.9814 -4087.19 ENERGY: 2481 2582.2732 3615.8485 5560.0919 9.7445 -90670.8807 2244.7947 0.0000 0.0000 0.0000 -76658.1280 0.0000 -76658.1280 -76658.1280 0.0000 -4353.8883 -4345.2527 329585.6008 -4353.8883 -4345.2527 LINE MINIMIZER BRACKET: DX 0.000157214 1.84894e-06 DU -0.0881622 1.35369e-05 DUDX -969.25 -90.229 -79.8903 PRESSURE: 2482 -4452.68 -104.636 -47.3599 -104.636 -4514.48 13.5733 -47.3599 13.5733 -4094.47 GPRESSURE: 2482 -4443.72 -106.683 -44.4906 -106.92 -4504.84 14.2243 -47.2851 12.9774 -4087.19 ENERGY: 2482 2582.2652 3615.8476 5560.0922 9.7443 -90670.8705 2244.7932 0.0000 0.0000 0.0000 -76658.1280 0.0000 -76658.1280 -76658.1280 0.0000 -4353.8779 -4345.2485 329585.6008 -4353.8779 -4345.2485 LINE MINIMIZER REDUCING GRADIENT FROM 7800.17 TO 7.80017 PRESSURE: 2483 -4451.77 -106.329 -48.4794 -106.329 -4513.4 15.1746 -48.4794 15.1746 -4095 GPRESSURE: 2483 -4446.44 -106.888 -45.4129 -108.031 -4506.3 15.3941 -48.9247 13.7747 -4089.28 ENERGY: 2483 2581.0061 3615.2383 5559.9882 9.7763 -90672.0820 2245.0537 0.0000 0.0000 0.0000 -76661.0195 0.0000 -76661.0195 -76661.0195 0.0000 -4353.3910 -4347.3369 329585.6008 -4353.3910 -4347.3369 PRESSURE: 2484 -4451.44 -107.972 -49.6231 -107.972 -4512.96 16.8452 -49.6231 16.8452 -4096.09 GPRESSURE: 2484 -4449.08 -107.059 -46.3618 -109.116 -4507.71 16.6043 -50.577 14.6037 -4091.3 ENERGY: 2484 2580.8078 3614.9387 5559.8946 9.8131 -90673.2512 2245.4365 0.0000 0.0000 0.0000 -76662.3605 0.0000 -76662.3605 -76662.3605 0.0000 -4353.4948 -4349.3662 329585.6008 -4353.4948 -4349.3662 PRESSURE: 2485 -4452.7 -111.325 -52.0117 -111.325 -4514.08 20.2636 -52.0117 20.2636 -4100.31 GPRESSURE: 2485 -4454.33 -107.53 -48.3604 -111.431 -4510.56 18.9831 -53.9577 16.2265 -4095.53 ENERGY: 2485 2583.5970 3615.2682 5559.7393 9.9011 -90675.6502 2246.5694 0.0000 0.0000 0.0000 -76660.5752 0.0000 -76660.5752 -76660.5752 0.0000 -4355.6949 -4353.4735 329585.6008 -4355.6949 -4353.4735 LINE MINIMIZER BRACKET: DX 0.000460018 0.000920036 DU -1.34098 1.7853 DUDX -4564.14 -1327.59 5153.42 PRESSURE: 2486 -4451.51 -108.639 -50.0864 -108.639 -4512.98 17.5397 -50.0864 17.5397 -4096.74 GPRESSURE: 2486 -4450.17 -107.134 -46.7487 -109.562 -4508.3 17.0977 -51.2453 14.9472 -4092.16 ENERGY: 2486 2581.0304 3614.9055 5559.8597 9.8294 -90673.7447 2245.6270 0.0000 0.0000 0.0000 -76662.4928 0.0000 -76662.4928 -76662.4928 0.0000 -4353.7416 -4350.2094 329585.6008 -4353.7416 -4350.2094 LINE MINIMIZER BRACKET: DX 0.000186874 0.000733162 DU -0.132372 1.91767 DUDX -1327.59 -12.3683 5153.42 PRESSURE: 2487 -4451.58 -108.905 -50.2789 -108.905 -4513 17.8072 -50.2789 17.8072 -4097.07 GPRESSURE: 2487 -4450.62 -107.167 -46.9097 -109.743 -4508.52 17.2838 -51.5188 15.0772 -4092.54 ENERGY: 2487 2581.1656 3614.9064 5559.8464 9.8360 -90673.9534 2245.7072 0.0000 0.0000 0.0000 -76662.4918 0.0000 -76662.4918 -76662.4918 0.0000 -4353.8851 -4350.5575 329585.6008 -4353.8851 -4350.5575 LINE MINIMIZER BRACKET: DX 0.000186874 7.33162e-05 DU -0.132372 0.000984081 DUDX -1327.59 -12.3683 503.829 PRESSURE: 2488 -4451.53 -108.703 -50.1249 -108.703 -4512.96 17.5983 -50.1249 17.5983 -4096.82 GPRESSURE: 2488 -4450.29 -107.141 -46.7797 -109.605 -4508.32 17.1375 -51.3026 14.9721 -4092.25 ENERGY: 2488 2581.0603 3614.9050 5559.8565 9.8310 -90673.7896 2245.6460 0.0000 0.0000 0.0000 -76662.4909 0.0000 -76662.4909 -76662.4909 0.0000 -4353.7685 -4350.2866 329585.6008 -4353.7685 -4350.2866 LINE MINIMIZER BRACKET: DX 0.000186874 1.75799e-05 DU -0.132372 0.00190524 DUDX -1327.59 -12.3683 111.44 PRESSURE: 2489 -4451.5 -108.646 -50.09 -108.646 -4512.98 17.5461 -50.09 17.5461 -4096.75 GPRESSURE: 2489 -4450.18 -107.135 -46.7517 -109.566 -4508.3 17.1022 -51.2508 14.9503 -4092.17 ENERGY: 2489 2581.0333 3614.9054 5559.8593 9.8296 -90673.7480 2245.6289 0.0000 0.0000 0.0000 -76662.4915 0.0000 -76662.4915 -76662.4915 0.0000 -4353.7428 -4350.2157 329585.6008 -4353.7428 -4350.2157 LINE MINIMIZER BRACKET: DX 0.000186874 1.75799e-06 DU -0.132372 0.00132559 DUDX -1327.59 -12.3683 0.00395608 LINE MINIMIZER REDUCING GRADIENT FROM 7819.01 TO 7.81901 PRESSURE: 2490 -4446.33 -107.449 -49.2963 -107.449 -4505.33 17.6574 -49.2963 17.6574 -4090.94 GPRESSURE: 2490 -4449.26 -105.35 -46.8932 -108.764 -4504.21 17.5557 -50.7899 15.3553 -4088.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 2579.4341 3614.0420 5559.7482 9.7953 -90673.9446 2245.7117 0.0000 0.0000 0.0000 -76665.2133 0.0000 -76665.2133 -76665.2133 0.0000 -4347.5342 -4347.2960 329585.6008 -4347.5342 -4347.2960 PRESSURE: 2491 -4441.77 -106.215 -48.497 -106.215 -4498.41 17.832 -48.497 17.832 -4085.76 GPRESSURE: 2491 -4448.32 -103.547 -47.0225 -107.937 -4500.2 18.0461 -50.3119 15.7975 -4084.65 ENERGY: 2491 2578.8852 3613.5801 5559.6549 9.7800 -90674.1293 2245.9057 0.0000 0.0000 0.0000 -76666.3236 0.0000 -76666.3236 -76666.3236 0.0000 -4341.9794 -4344.3919 329585.6008 -4341.9794 -4344.3919 PRESSURE: 2492 -4434.78 -103.76 -46.8549 -103.76 -4486.81 18.0477 -46.8549 18.0477 -4077.8 GPRESSURE: 2492 -4446.67 -99.9929 -47.2354 -106.352 -4492.47 18.8128 -49.2742 16.4525 -4077.66 ENERGY: 2492 2580.9422 3613.8599 5559.5218 9.8059 -90674.7152 2246.6292 0.0000 0.0000 0.0000 -76663.9562 0.0000 -76663.9562 -76663.9562 0.0000 -4333.1272 -4338.9321 329585.6008 -4333.1272 -4338.9321 LINE MINIMIZER BRACKET: DX 0.000448815 0.000897629 DU -1.11024 2.36739 DUDX -4295.93 -769.955 6294.26 PRESSURE: 2493 -4440.88 -105.92 -48.3082 -105.92 -4496.96 17.8506 -48.3082 17.8506 -4084.76 GPRESSURE: 2493 -4448.15 -103.125 -47.041 -107.738 -4499.33 18.1348 -50.1944 15.8716 -4083.89 ENERGY: 2493 2578.9067 3613.5313 5559.6362 9.7792 -90674.2144 2245.9649 0.0000 0.0000 0.0000 -76666.3961 0.0000 -76666.3961 -76666.3961 0.0000 -4340.8674 -4343.7908 329585.6008 -4340.8674 -4343.7908 LINE MINIMIZER BRACKET: DX 0.000101419 0.000796211 DU -0.0725344 2.43993 DUDX -769.955 27.2309 6294.26 PRESSURE: 2494 -4440.97 -105.951 -48.32 -105.951 -4497.12 17.8524 -48.32 17.8524 -4084.87 GPRESSURE: 2494 -4448.17 -103.169 -47.032 -107.759 -4499.42 18.1299 -50.1992 15.8683 -4083.98 ENERGY: 2494 2578.9021 3613.5352 5559.6381 9.7792 -90674.2109 2245.9588 0.0000 0.0000 0.0000 -76666.3976 0.0000 -76666.3976 -76666.3976 0.0000 -4340.9831 -4343.8565 329585.6008 -4340.9831 -4343.8565 LINE MINIMIZER BRACKET: DX 9.12767e-05 1.01419e-05 DU -0.074017 0.00148254 DUDX -769.955 -52.4992 27.2309 PRESSURE: 2495 -4440.96 -105.945 -48.3205 -105.945 -4497.09 17.8513 -48.3205 17.8513 -4084.85 GPRESSURE: 2495 -4448.17 -103.161 -47.0351 -107.754 -4499.41 18.1292 -50.2006 15.868 -4083.97 ENERGY: 2495 2578.9027 3613.5347 5559.6378 9.7792 -90674.2124 2245.9596 0.0000 0.0000 0.0000 -76666.3985 0.0000 -76666.3985 -76666.3985 0.0000 -4340.9690 -4343.8491 329585.6008 -4340.9690 -4343.8491 LINE MINIMIZER BRACKET: DX 1.33994e-06 8.80191e-06 DU -0.00091098 0.00239352 DUDX -52.4992 -41.9413 27.2309 PRESSURE: 2496 -4440.95 -105.942 -48.3199 -105.942 -4497.08 17.8514 -48.3199 17.8514 -4084.84 GPRESSURE: 2496 -4448.17 -103.157 -47.036 -107.752 -4499.4 18.1298 -50.2005 15.8685 -4083.96 ENERGY: 2496 2578.9031 3613.5343 5559.6377 9.7792 -90674.2105 2245.9601 0.0000 0.0000 0.0000 -76666.3961 0.0000 -76666.3961 -76666.3961 0.0000 -4340.9563 -4343.8408 329585.6008 -4340.9563 -4343.8408 LINE MINIMIZER BRACKET: DX 1.33994e-06 8.80191e-07 DU -0.00091098 0.00236098 DUDX -52.4992 -41.9413 -35.0234 PRESSURE: 2497 -4440.96 -105.945 -48.3205 -105.945 -4497.09 17.8514 -48.3205 17.8514 -4084.85 GPRESSURE: 2497 -4448.17 -103.161 -47.0351 -107.754 -4499.41 18.1292 -50.2006 15.868 -4083.97 ENERGY: 2497 2578.9027 3613.5347 5559.6378 9.7792 -90674.2124 2245.9596 0.0000 0.0000 0.0000 -76666.3985 0.0000 -76666.3985 -76666.3985 0.0000 -4340.9690 -4343.8491 329585.6008 -4340.9690 -4343.8491 LINE MINIMIZER REDUCING GRADIENT FROM 5388.58 TO 5.38858 PRESSURE: 2498 -4441.61 -104.124 -50.193 -104.124 -4498.22 17.0312 -50.193 17.0312 -4085.8 GPRESSURE: 2498 -4447.89 -101.943 -49.0158 -107.331 -4500.17 17.5301 -51.8149 15.3364 -4084.06 ENERGY: 2498 2578.6232 3613.5007 5559.5755 9.7703 -90676.4864 2246.3397 0.0000 0.0000 0.0000 -76668.6771 0.0000 -76668.6771 -76668.6771 0.0000 -4341.8796 -4344.0378 329585.6008 -4341.8796 -4344.0378 PRESSURE: 2499 -4442.77 -102.356 -52.0443 -102.356 -4499.83 16.2356 -52.0443 16.2356 -4087.26 GPRESSURE: 2499 -4447.65 -100.789 -50.9788 -106.977 -4500.94 16.9322 -53.4064 14.8099 -4084.25 ENERGY: 2499 2579.1336 3613.7673 5559.5265 9.7784 -90678.7901 2246.7899 0.0000 0.0000 0.0000 -76669.7944 0.0000 -76669.7944 -76669.7944 0.0000 -4343.2883 -4344.2797 329585.6008 -4343.2883 -4344.2797 PRESSURE: 2500 -4446.42 -98.7909 -55.7887 -98.7909 -4504.35 14.7489 -55.7887 14.7489 -4091.3 GPRESSURE: 2500 -4447.14 -98.5063 -54.9389 -106.289 -4502.4 15.7932 -56.6207 13.8036 -4084.51 TIMING: 2500 CPU: 24.9277, 0.0099081/step Wall: 24.9277, 0.00990808/step, 0.00412837 hours remaining, 3652.347656 MB of memory 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 2582.5255 3615.2020 5559.4683 9.8461 -90683.2801 2247.9018 0.0000 0.0000 0.0000 -76668.3363 0.0000 -76668.3363 -76668.3363 0.0000 -4347.3572 -4344.6839 329585.6008 -4347.3572 -4344.6839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER BRACKET: DX 0.000524288 0.00104858 DU -1.11735 1.45811 DUDX -3142.24 -894.831 3605.44 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, 3652.348 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4443.29 -101.661 -52.7935 -101.661 -4500.56 15.9476 -52.7935 15.9476 -4087.88 GPRESSURE: 2501 -4447.49 -100.339 -51.7715 -106.839 -4501.22 16.7163 -54.055 14.6213 -4084.25 ENERGY: 2501 2579.5487 3613.9535 5559.5109 9.7863 -90679.6432 2246.9853 0.0000 0.0000 0.0000 -76669.8585 0.0000 -76669.8585 -76669.8585 0.0000 -4343.9087 -4344.3230 329585.6008 -4343.9087 -4344.3230 LINE MINIMIZER BRACKET: DX 0.000205282 0.000843295 DU -0.0640517 1.52216 DUDX -894.831 -14.3951 3605.44 PRESSURE: 2502 -4443.54 -101.364 -53.1059 -101.364 -4500.87 15.8323 -53.1059 15.8323 -4088.17 GPRESSURE: 2502 -4447.45 -100.143 -52.1004 -106.773 -4501.33 16.6315 -54.325 14.5455 -4084.28 ENERGY: 2502 2579.7543 3614.0434 5559.5051 9.7903 -90680.0019 2247.0687 0.0000 0.0000 0.0000 -76669.8401 0.0000 -76669.8401 -76669.8401 0.0000 -4344.1939 -4344.3518 329585.6008 -4344.1939 -4344.3518 LINE MINIMIZER BRACKET: DX 0.000205282 8.43295e-05 DU -0.0640517 0.0183897 DUDX -894.831 -14.3951 347.425 PRESSURE: 2503 -4443.31 -101.636 -52.8211 -101.636 -4500.59 15.938 -52.8211 15.938 -4087.91 GPRESSURE: 2503 -4447.48 -100.324 -51.8015 -106.838 -4501.23 16.71 -54.0781 14.6156 -4084.26 ENERGY: 2503 2579.5683 3613.9622 5559.5103 9.7867 -90679.6789 2246.9936 0.0000 0.0000 0.0000 -76669.8579 0.0000 -76669.8579 -76669.8579 0.0000 -4343.9365 -4344.3254 329585.6008 -4343.9365 -4344.3254 LINE MINIMIZER BRACKET: DX 0.000205282 8.43295e-06 DU -0.0640517 0.000598926 DUDX -894.831 -14.3951 21.8062 PRESSURE: 2504 -4443.29 -101.658 -52.7965 -101.658 -4500.56 15.9466 -52.7965 15.9466 -4087.88 GPRESSURE: 2504 -4447.49 -100.337 -51.7746 -106.839 -4501.22 16.7156 -54.0576 14.6206 -4084.25 ENERGY: 2504 2579.5506 3613.9544 5559.5109 9.7863 -90679.6470 2246.9861 0.0000 0.0000 0.0000 -76669.8587 0.0000 -76669.8587 -76669.8587 0.0000 -4343.9117 -4344.3234 329585.6008 -4343.9117 -4344.3234 LINE MINIMIZER BRACKET: DX 8.43295e-07 7.58965e-06 DU -0.000175912 0.000774838 DUDX -14.3951 -10.778 21.8062 PRESSURE: 2505 -4443.29 -101.656 -52.7991 -101.656 -4500.57 15.9446 -52.7991 15.9446 -4087.88 GPRESSURE: 2505 -4447.49 -100.335 -51.7775 -106.839 -4501.22 16.7142 -54.0598 14.619 -4084.25 ENERGY: 2505 2579.5524 3613.9552 5559.5108 9.7864 -90679.6496 2246.9869 0.0000 0.0000 0.0000 -76669.8580 0.0000 -76669.8580 -76669.8580 0.0000 -4343.9135 -4344.3230 329585.6008 -4343.9135 -4344.3230 LINE MINIMIZER BRACKET: DX 8.43295e-07 7.58965e-07 DU -0.000175912 0.000657156 DUDX -14.3951 -10.778 -7.51922 PRESSURE: 2506 -4443.29 -101.658 -52.7965 -101.658 -4500.56 15.9466 -52.7965 15.9466 -4087.88 GPRESSURE: 2506 -4447.49 -100.337 -51.7746 -106.839 -4501.22 16.7156 -54.0576 14.6206 -4084.25 ENERGY: 2506 2579.5506 3613.9544 5559.5109 9.7863 -90679.6470 2246.9861 0.0000 0.0000 0.0000 -76669.8587 0.0000 -76669.8587 -76669.8587 0.0000 -4343.9117 -4344.3234 329585.6008 -4343.9117 -4344.3234 LINE MINIMIZER REDUCING GRADIENT FROM 5037.22 TO 5.03722 PRESSURE: 2507 -4442.44 -102.25 -51.6747 -102.25 -4499.07 16.6064 -51.6747 16.6064 -4087.8 GPRESSURE: 2507 -4444.64 -100.086 -50.3039 -106.591 -4498.35 17.356 -52.4109 15.8543 -4083.61 ENERGY: 2507 2580.0552 3613.7155 5559.4578 9.7992 -90682.2671 2247.2778 0.0000 0.0000 0.0000 -76671.9617 0.0000 -76671.9617 -76671.9617 0.0000 -4343.1019 -4342.1996 329585.6008 -4343.1019 -4342.1996 PRESSURE: 2508 -4442.05 -102.918 -50.5114 -102.918 -4498.14 17.2446 -50.5114 17.2446 -4088.13 GPRESSURE: 2508 -4441.87 -99.9323 -48.791 -106.434 -4495.65 17.9578 -50.7132 17.0483 -4083.01 ENERGY: 2508 2581.1722 3613.7090 5559.4164 9.8239 -90684.9592 2247.6276 0.0000 0.0000 0.0000 -76673.2100 0.0000 -76673.2100 -76673.2100 0.0000 -4342.7741 -4340.1757 329585.6008 -4342.7741 -4340.1757 PRESSURE: 2509 -4442.29 -104.175 -48.2127 -104.175 -4497.39 18.6633 -48.2127 18.6633 -4089.83 GPRESSURE: 2509 -4436.22 -99.5807 -45.7896 -106.088 -4490.17 19.26 -47.3422 19.5386 -4081.75 ENERGY: 2509 2585.2431 3614.3930 5559.3682 9.9088 -90690.2252 2248.5039 0.0000 0.0000 0.0000 -76672.8082 0.0000 -76672.8082 -76672.8082 0.0000 -4343.1696 -4336.0493 329585.6008 -4343.1696 -4336.0493 LINE MINIMIZER BRACKET: DX 0.000513471 0.00102694 DU -1.24838 0.401812 DUDX -3250.37 -1463.33 2112.49 PRESSURE: 2510 -4441.9 -103.432 -49.5979 -103.432 -4497.63 17.772 -49.5979 17.772 -4088.61 GPRESSURE: 2510 -4439.57 -99.8045 -47.6016 -106.309 -4493.46 18.4484 -49.3787 18.0025 -4082.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 2582.4858 3613.8679 5559.3919 9.8517 -90687.0114 2247.9451 0.0000 0.0000 0.0000 -76673.4691 0.0000 -76673.4691 -76673.4691 0.0000 -4342.7109 -4338.5089 329585.6008 -4342.7109 -4338.5089 LINE MINIMIZER BRACKET: DX 0.000405142 0.000621799 DU -0.259078 0.660889 DUDX -1463.33 -53.0381 2112.49 PRESSURE: 2511 -4441.94 -103.511 -49.4508 -103.511 -4497.59 17.8579 -49.4508 17.8579 -4088.71 GPRESSURE: 2511 -4439.26 -99.7853 -47.4119 -106.292 -4493.14 18.5261 -49.1667 18.153 -4082.43 ENERGY: 2511 2582.7211 3613.9051 5559.3887 9.8566 -90687.3458 2247.9970 0.0000 0.0000 0.0000 -76673.4772 0.0000 -76673.4772 -76673.4772 0.0000 -4342.7458 -4338.2769 329585.6008 -4342.7458 -4338.2769 LINE MINIMIZER BRACKET: DX 6.21799e-05 0.000559619 DU -0.00811845 0.669008 DUDX -53.0381 163.44 2112.49 PRESSURE: 2512 -4441.93 -103.491 -49.4882 -103.491 -4497.61 17.8331 -49.4882 17.8331 -4088.68 GPRESSURE: 2512 -4439.36 -99.7926 -47.4612 -106.298 -4493.24 18.5035 -49.2221 18.1099 -4082.45 ENERGY: 2512 2582.6548 3613.8944 5559.3896 9.8552 -90687.2582 2247.9825 0.0000 0.0000 0.0000 -76673.4817 0.0000 -76673.4817 -76673.4817 0.0000 -4342.7419 -4338.3478 329585.6008 -4342.7419 -4338.3478 LINE MINIMIZER BRACKET: DX 4.48967e-05 1.72832e-05 DU -0.0126206 0.0045021 DUDX -53.0381 103.271 163.44 PRESSURE: 2513 -4441.93 -103.485 -49.5023 -103.485 -4497.61 17.8244 -49.5023 17.8244 -4088.68 GPRESSURE: 2513 -4439.39 -99.7967 -47.4795 -106.302 -4493.27 18.4961 -49.2428 18.0949 -4082.46 ENERGY: 2513 2582.6319 3613.8907 5559.3899 9.8547 -90687.2290 2247.9775 0.0000 0.0000 0.0000 -76673.4843 0.0000 -76673.4843 -76673.4843 0.0000 -4342.7421 -4338.3739 329585.6008 -4342.7421 -4338.3739 LINE MINIMIZER BRACKET: DX 3.88654e-05 6.03128e-06 DU -0.0152122 0.00259168 DUDX -53.0381 82.272 103.271 PRESSURE: 2514 -4441.94 -103.479 -49.512 -103.479 -4497.63 17.8201 -49.512 17.8201 -4088.67 GPRESSURE: 2514 -4439.42 -99.7965 -47.492 -106.302 -4493.3 18.4922 -49.2562 18.087 -4082.46 ENERGY: 2514 2582.6171 3613.8884 5559.3901 9.8544 -90687.2128 2247.9742 0.0000 0.0000 0.0000 -76673.4886 0.0000 -76673.4886 -76673.4886 0.0000 -4342.7454 -4338.3940 329585.6008 -4342.7454 -4338.3940 LINE MINIMIZER BRACKET: DX 3.49789e-05 3.88654e-06 DU -0.01952 0.00430781 DUDX -53.0381 68.7545 82.272 PRESSURE: 2515 -4441.93 -103.47 -49.522 -103.47 -4497.63 17.8132 -49.522 17.8132 -4088.67 GPRESSURE: 2515 -4439.43 -99.7924 -47.5043 -106.298 -4493.32 18.4862 -49.2698 18.0766 -4082.47 ENERGY: 2515 2582.6038 3613.8863 5559.3902 9.8541 -90687.1915 2247.9713 0.0000 0.0000 0.0000 -76673.4857 0.0000 -76673.4857 -76673.4857 0.0000 -4342.7405 -4338.4043 329585.6008 -4342.7405 -4338.4043 LINE MINIMIZER BRACKET: DX 3.49789e-06 3.88654e-06 DU -0.0029321 0.00430781 DUDX 56.5725 68.7545 82.272 PRESSURE: 2516 -4441.94 -103.479 -49.512 -103.479 -4497.63 17.8201 -49.512 17.8201 -4088.67 GPRESSURE: 2516 -4439.42 -99.7965 -47.492 -106.302 -4493.3 18.4922 -49.2562 18.087 -4082.46 ENERGY: 2516 2582.6171 3613.8884 5559.3901 9.8544 -90687.2128 2247.9742 0.0000 0.0000 0.0000 -76673.4886 0.0000 -76673.4886 -76673.4886 0.0000 -4342.7454 -4338.3940 329585.6008 -4342.7454 -4338.3940 LINE MINIMIZER REDUCING GRADIENT FROM 7258.31 TO 7.25831 PRESSURE: 2517 -4448.03 -105.436 -47.6785 -105.436 -4496.05 16.8125 -47.6785 16.8125 -4083.29 GPRESSURE: 2517 -4445.56 -101.936 -45.5705 -108.394 -4492.21 17.862 -47.5062 18.0956 -4078.89 ENERGY: 2517 2582.0906 3613.7765 5559.3605 9.8622 -90689.1826 2248.2966 0.0000 0.0000 0.0000 -76675.7962 0.0000 -76675.7962 -76675.7962 0.0000 -4342.4579 -4338.8828 329585.6008 -4342.4579 -4338.8828 PRESSURE: 2518 -4454.77 -107.373 -45.8086 -107.373 -4495.14 15.7741 -45.8086 15.7741 -4078.55 GPRESSURE: 2518 -4451.82 -104.064 -43.6086 -110.47 -4491.22 17.1966 -45.7112 18.0543 -4075.45 ENERGY: 2518 2582.4864 3613.9636 5559.3426 9.8774 -90691.2125 2248.6966 0.0000 0.0000 0.0000 -76676.8460 0.0000 -76676.8460 -76676.8460 0.0000 -4342.8236 -4339.4955 329585.6008 -4342.8236 -4339.4955 PRESSURE: 2519 -4470.09 -111.33 -42.1342 -111.33 -4495.26 13.7592 -42.1342 13.7592 -4070.74 GPRESSURE: 2519 -4464.59 -108.416 -39.7606 -114.72 -4489.53 15.8994 -42.1784 17.9974 -4068.71 ENERGY: 2519 2586.0463 3615.2346 5559.3418 9.9302 -90695.3253 2249.7347 0.0000 0.0000 0.0000 -76675.0376 0.0000 -76675.0376 -76675.0376 0.0000 -4345.3617 -4340.9447 329585.6008 -4345.3617 -4340.9447 LINE MINIMIZER BRACKET: DX 0.000414353 0.000828706 DU -1.04972 1.80835 DUDX -4100.82 -939.213 5398.53 PRESSURE: 2520 -4456.94 -107.981 -45.2524 -107.981 -4495.01 15.4683 -45.2524 15.4683 -4077.26 GPRESSURE: 2520 -4453.74 -104.729 -43.0271 -111.122 -4490.96 17.0022 -45.1765 18.0489 -4074.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 2582.7860 3614.0783 5559.3395 9.8834 -90691.8409 2248.8323 0.0000 0.0000 0.0000 -76676.9213 0.0000 -76676.9213 -76676.9213 0.0000 -4343.0684 -4339.7105 329585.6008 -4343.0684 -4339.7105 LINE MINIMIZER BRACKET: DX 0.000124679 0.000704027 DU -0.0753261 1.88367 DUDX -939.213 12.9937 5398.53 PRESSURE: 2521 -4456.72 -107.919 -45.3005 -107.919 -4495.01 15.5027 -45.3005 15.5027 -4077.37 GPRESSURE: 2521 -4453.54 -104.662 -43.0775 -111.056 -4490.97 17.0256 -45.2222 18.0539 -4074.53 ENERGY: 2521 2582.7523 3614.0656 5559.3397 9.8828 -90691.7711 2248.8184 0.0000 0.0000 0.0000 -76676.9122 0.0000 -76676.9122 -76676.9122 0.0000 -4343.0334 -4339.6804 329585.6008 -4343.0334 -4339.6804 LINE MINIMIZER BRACKET: DX 1.24679e-05 0.000704027 DU -0.00908989 1.88367 DUDX -82.1976 12.9937 5398.53 PRESSURE: 2522 -4456.91 -107.974 -45.2573 -107.974 -4495.01 15.4732 -45.2573 15.4732 -4077.26 GPRESSURE: 2522 -4453.72 -104.722 -43.0323 -111.115 -4490.96 17.0062 -45.1813 18.0509 -4074.44 ENERGY: 2522 2582.7826 3614.0771 5559.3395 9.8834 -90691.8328 2248.8309 0.0000 0.0000 0.0000 -76676.9193 0.0000 -76676.9193 -76676.9193 0.0000 -4343.0635 -4339.7061 329585.6008 -4343.0635 -4339.7061 LINE MINIMIZER BRACKET: DX 1.24679e-06 0.000704027 DU -0.00201439 1.88367 DUDX 3.46969 12.9937 5398.53 PRESSURE: 2523 -4456.94 -107.981 -45.2524 -107.981 -4495.01 15.4683 -45.2524 15.4683 -4077.26 GPRESSURE: 2523 -4453.74 -104.729 -43.0271 -111.122 -4490.96 17.0022 -45.1765 18.0489 -4074.44 ENERGY: 2523 2582.7860 3614.0783 5559.3395 9.8834 -90691.8409 2248.8323 0.0000 0.0000 0.0000 -76676.9213 0.0000 -76676.9213 -76676.9213 0.0000 -4343.0684 -4339.7105 329585.6008 -4343.0684 -4339.7105 LINE MINIMIZER REDUCING GRADIENT FROM 6853.01 TO 6.85301 PRESSURE: 2524 -4451.89 -104.938 -45.5837 -104.938 -4493.31 13.7565 -45.5837 13.7565 -4078.55 GPRESSURE: 2524 -4450.32 -103.318 -44.1546 -109.31 -4491.3 16.1291 -46.5972 17.1668 -4076.79 ENERGY: 2524 2581.1809 3613.6679 5559.2854 9.8492 -90692.6760 2249.4187 0.0000 0.0000 0.0000 -76679.2739 0.0000 -76679.2739 -76679.2739 0.0000 -4341.2511 -4339.4700 329585.6008 -4341.2511 -4339.4700 PRESSURE: 2525 -4447.33 -101.894 -45.9852 -101.894 -4492.22 11.9596 -45.9852 11.9596 -4080.44 GPRESSURE: 2525 -4446.86 -101.929 -45.3383 -107.505 -4491.67 15.1539 -48.0716 16.17 -4079.23 ENERGY: 2525 2580.3983 3613.5253 5559.2428 9.8275 -90693.5083 2250.0771 0.0000 0.0000 0.0000 -76680.4373 0.0000 -76680.4373 -76680.4373 0.0000 -4339.9961 -4339.2525 329585.6008 -4339.9961 -4339.2525 PRESSURE: 2526 -4440 -95.8366 -46.7607 -95.8366 -4491.67 8.42052 -46.7607 8.42052 -4085.82 GPRESSURE: 2526 -4440.07 -99.2269 -47.6509 -103.977 -4492.37 13.1826 -50.9478 14.1622 -4084.17 ENERGY: 2526 2581.3026 3614.0426 5559.1921 9.8214 -90695.1588 2251.6153 0.0000 0.0000 0.0000 -76679.1847 0.0000 -76679.1847 -76679.1847 0.0000 -4339.1615 -4338.8681 329585.6008 -4339.1615 -4338.8681 LINE MINIMIZER BRACKET: DX 0.000427656 0.000855313 DU -1.16342 1.25256 DUDX -4099.92 -1343.49 4182.75 PRESSURE: 2527 -4445.32 -100.441 -46.1585 -100.441 -4491.9 11.121 -46.1585 11.121 -4081.61 GPRESSURE: 2527 -4445.17 -101.274 -45.8828 -106.653 -4491.86 14.6997 -48.7515 15.7076 -4080.47 ENERGY: 2527 2580.3149 3613.5517 5559.2265 9.8215 -90693.9185 2250.4180 0.0000 0.0000 0.0000 -76680.5859 0.0000 -76680.5859 -76680.5859 0.0000 -4339.6093 -4339.1700 329585.6008 -4339.6093 -4339.1700 LINE MINIMIZER BRACKET: DX 0.000204617 0.000650696 DU -0.148639 1.4012 DUDX -1343.49 -23.0736 4182.75 PRESSURE: 2528 -4444.67 -99.9747 -46.2055 -99.9747 -4491.78 10.8334 -46.2055 10.8334 -4081.93 GPRESSURE: 2528 -4444.61 -101.062 -46.0471 -106.38 -4491.87 14.5347 -48.9599 15.5391 -4080.8 ENERGY: 2528 2580.3279 3613.5730 5559.2218 9.8202 -90694.0034 2250.5299 0.0000 0.0000 0.0000 -76680.5307 0.0000 -76680.5307 -76680.5307 0.0000 -4339.4600 -4339.0909 329585.6008 -4339.4600 -4339.0909 LINE MINIMIZER BRACKET: DX 0.000204617 6.50696e-05 DU -0.148639 0.0552198 DUDX -1343.49 -23.0736 396.978 PRESSURE: 2529 -4445.26 -100.396 -46.1619 -100.396 -4491.89 11.0931 -46.1619 11.0931 -4081.63 GPRESSURE: 2529 -4445.12 -101.254 -45.898 -106.627 -4491.87 14.6845 -48.7704 15.6915 -4080.49 ENERGY: 2529 2580.3153 3613.5536 5559.2260 9.8213 -90693.9256 2250.4291 0.0000 0.0000 0.0000 -76680.5803 0.0000 -76680.5803 -76680.5803 0.0000 -4339.5921 -4339.1605 329585.6008 -4339.5921 -4339.1605 LINE MINIMIZER BRACKET: DX 0.000204617 6.50696e-06 DU -0.148639 0.0056284 DUDX -1343.49 -23.0736 18.9251 PRESSURE: 2530 -4445.31 -100.437 -46.1585 -100.437 -4491.9 11.1183 -46.1585 11.1183 -4081.61 GPRESSURE: 2530 -4445.17 -101.272 -45.884 -106.651 -4491.86 14.6981 -48.7533 15.706 -4080.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 2580.3149 3613.5519 5559.2264 9.8215 -90693.9197 2250.4191 0.0000 0.0000 0.0000 -76680.5859 0.0000 -76680.5859 -76680.5859 0.0000 -4339.6082 -4339.1696 329585.6008 -4339.6082 -4339.1696 LINE MINIMIZER BRACKET: DX 0.000204617 6.50696e-07 DU -0.148639 5.05046e-05 DUDX -1343.49 -23.0736 -18.8722 PRESSURE: 2531 -4445.32 -100.441 -46.1585 -100.441 -4491.9 11.121 -46.1585 11.121 -4081.61 GPRESSURE: 2531 -4445.17 -101.274 -45.8828 -106.653 -4491.86 14.6997 -48.7515 15.7076 -4080.47 ENERGY: 2531 2580.3149 3613.5517 5559.2265 9.8215 -90693.9185 2250.4180 0.0000 0.0000 0.0000 -76680.5859 0.0000 -76680.5859 -76680.5859 0.0000 -4339.6093 -4339.1700 329585.6008 -4339.6093 -4339.1700 LINE MINIMIZER REDUCING GRADIENT FROM 5365.27 TO 5.36527 PRESSURE: 2532 -4448.64 -100.941 -45.5152 -100.941 -4496.66 11.9082 -45.5152 11.9082 -4087.2 GPRESSURE: 2532 -4448.44 -102.278 -45.5515 -107.087 -4495.77 14.9233 -48.6459 14.9589 -4084.96 ENERGY: 2532 2579.9539 3613.4630 5559.1069 9.7631 -90696.0018 2251.0754 0.0000 0.0000 0.0000 -76682.6396 0.0000 -76682.6396 -76682.6396 0.0000 -4344.1692 -4343.0594 329585.6008 -4344.1692 -4343.0594 PRESSURE: 2533 -4452.47 -101.469 -44.9 -101.469 -4501.88 12.7639 -44.9 12.7639 -4093.28 GPRESSURE: 2533 -4451.8 -103.31 -45.2389 -107.547 -4499.71 15.2105 -48.5549 14.2705 -4089.55 ENERGY: 2533 2580.1592 3613.5882 5558.9996 9.7208 -90698.1296 2251.7847 0.0000 0.0000 0.0000 -76683.8770 0.0000 -76683.8770 -76683.8770 0.0000 -4349.2133 -4347.0214 329585.6008 -4349.2133 -4347.0214 PRESSURE: 2534 -4461.52 -102.524 -43.6308 -102.524 -4513.78 14.4072 -43.6308 14.4072 -4106.88 GPRESSURE: 2534 -4458.7 -105.404 -44.5661 -108.496 -4507.77 15.6883 -48.3126 12.7936 -4098.95 ENERGY: 2534 2582.2709 3614.4800 5558.8227 9.6843 -90702.4961 2253.3629 0.0000 0.0000 0.0000 -76683.8752 0.0000 -76683.8752 -76683.8752 0.0000 -4360.7241 -4355.1393 329585.6008 -4360.7241 -4355.1393 LINE MINIMIZER BRACKET: DX 0.000470182 0.000940364 DU -1.23739 0.00181331 DUDX -3553.75 -1739.38 1899.21 PRESSURE: 2535 -4456.8 -101.964 -44.2477 -101.964 -4507.59 13.5783 -44.2477 13.5783 -4099.85 GPRESSURE: 2535 -4455.27 -104.32 -44.888 -107.983 -4503.71 15.4462 -48.42 13.5305 -4094.22 ENERGY: 2535 2580.9303 3613.9267 5558.9050 9.6946 -90700.3100 2252.5461 0.0000 0.0000 0.0000 -76684.3075 0.0000 -76684.3075 -76684.3075 0.0000 -4354.7467 -4351.0661 329585.6008 -4354.7467 -4351.0661 LINE MINIMIZER BRACKET: DX 0.000469661 0.000470703 DU -0.430445 0.432258 DUDX -1739.38 76.0707 1899.21 PRESSURE: 2536 -4456.34 -101.919 -44.3244 -101.919 -4507.01 13.4903 -44.3244 13.4903 -4099.17 GPRESSURE: 2536 -4454.91 -104.223 -44.9351 -107.943 -4503.33 15.4169 -48.4447 13.5983 -4093.75 ENERGY: 2536 2580.8277 3613.8833 5558.9139 9.6965 -90700.0920 2252.4675 0.0000 0.0000 0.0000 -76684.3032 0.0000 -76684.3032 -76684.3032 0.0000 -4354.1741 -4350.6613 329585.6008 -4354.1741 -4350.6613 LINE MINIMIZER BRACKET: DX 4.69661e-05 0.000470703 DU -0.00427892 0.432258 DUDX -105.576 76.0707 1899.21 PRESSURE: 2537 -4456.69 -101.955 -44.2692 -101.955 -4507.46 13.5579 -44.2692 13.5579 -4099.7 GPRESSURE: 2537 -4455.18 -104.299 -44.9027 -107.975 -4503.63 15.4391 -48.43 13.5456 -4094.12 ENERGY: 2537 2580.9064 3613.9166 5558.9070 9.6950 -90700.2619 2252.5282 0.0000 0.0000 0.0000 -76684.3088 0.0000 -76684.3088 -76684.3088 0.0000 -4354.6179 -4350.9758 329585.6008 -4354.6179 -4350.9758 LINE MINIMIZER BRACKET: DX 3.62806e-05 1.06855e-05 DU -0.00559337 0.00131446 DUDX -105.576 34.7523 76.0707 PRESSURE: 2538 -4456.66 -101.952 -44.274 -101.952 -4507.41 13.5493 -44.274 13.5493 -4099.65 GPRESSURE: 2538 -4455.16 -104.292 -44.905 -107.973 -4503.6 15.4348 -48.431 13.5492 -4094.08 ENERGY: 2538 2580.8984 3613.9132 5558.9077 9.6951 -90700.2483 2252.5221 0.0000 0.0000 0.0000 -76684.3118 0.0000 -76684.3118 -76684.3118 0.0000 -4354.5773 -4350.9483 329585.6008 -4354.5773 -4350.9483 LINE MINIMIZER BRACKET: DX 3.26526e-05 3.62806e-06 DU -0.0086484 0.00305503 DUDX -105.576 20.7345 34.7523 PRESSURE: 2539 -4456.63 -101.947 -44.2774 -101.947 -4507.37 13.546 -44.2774 13.546 -4099.6 GPRESSURE: 2539 -4455.13 -104.283 -44.9065 -107.968 -4503.57 15.4354 -48.4306 13.5569 -4094.04 ENERGY: 2539 2580.8912 3613.9102 5558.9083 9.6952 -90700.2277 2252.5166 0.0000 0.0000 0.0000 -76684.3062 0.0000 -76684.3062 -76684.3062 0.0000 -4354.5311 -4350.9138 329585.6008 -4354.5311 -4350.9138 LINE MINIMIZER BRACKET: DX 3.26526e-06 3.62806e-06 DU -0.00566004 0.00305503 DUDX 8.08629 20.7345 34.7523 PRESSURE: 2540 -4456.66 -101.952 -44.274 -101.952 -4507.41 13.5493 -44.274 13.5493 -4099.65 GPRESSURE: 2540 -4455.16 -104.292 -44.905 -107.973 -4503.6 15.4348 -48.431 13.5492 -4094.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 2580.8984 3613.9132 5558.9077 9.6951 -90700.2483 2252.5221 0.0000 0.0000 0.0000 -76684.3118 0.0000 -76684.3118 -76684.3118 0.0000 -4354.5773 -4350.9483 329585.6008 -4354.5773 -4350.9483 LINE MINIMIZER REDUCING GRADIENT FROM 6254.54 TO 6.25454 PRESSURE: 2541 -4459.28 -102.282 -45.8652 -102.282 -4506.26 14.2222 -45.8652 14.2222 -4097.7 GPRESSURE: 2541 -4456.45 -104.711 -44.9971 -107.922 -4500.58 14.5062 -48.4989 12.677 -4090.88 ENERGY: 2541 2581.3403 3613.9729 5558.8090 9.6769 -90703.0172 2252.7948 0.0000 0.0000 0.0000 -76686.4235 0.0000 -76686.4235 -76686.4235 0.0000 -4354.4139 -4349.3077 329585.6008 -4354.4139 -4349.3077 PRESSURE: 2542 -4462.47 -102.622 -47.4716 -102.622 -4505.56 14.8742 -47.4716 14.8742 -4096.21 GPRESSURE: 2542 -4457.86 -105.15 -45.1037 -107.885 -4497.57 13.5427 -48.576 11.7778 -4087.69 ENERGY: 2542 2582.5760 3614.2716 5558.7209 9.6686 -90705.7760 2253.1243 0.0000 0.0000 0.0000 -76687.4146 0.0000 -76687.4146 -76687.4146 0.0000 -4354.7452 -4347.7068 329585.6008 -4354.7452 -4347.7068 PRESSURE: 2543 -4470.38 -103.288 -50.6422 -103.288 -4505.55 16.1368 -50.6422 16.1368 -4094.74 GPRESSURE: 2543 -4460.84 -106.034 -45.2841 -107.804 -4491.53 11.5564 -48.6859 9.90674 -4081.5 ENERGY: 2543 2587.4323 3615.5857 5558.5766 9.6816 -90711.2628 2253.9579 0.0000 0.0000 0.0000 -76686.0288 0.0000 -76686.0288 -76686.0288 0.0000 -4356.8896 -4344.6237 329585.6008 -4356.8896 -4344.6237 LINE MINIMIZER BRACKET: DX 0.000419889 0.000839777 DU -0.991114 1.38581 DUDX -3631.87 -1006.24 4257.33 PRESSURE: 2544 -4463.83 -102.732 -48.0969 -102.732 -4505.42 15.1253 -48.0969 15.1253 -4095.77 GPRESSURE: 2544 -4458.43 -105.299 -45.1608 -107.853 -4496.43 13.1812 -48.624 11.4385 -4086.5 ENERGY: 2544 2583.2515 3614.4471 5558.6903 9.6681 -90706.8239 2253.2642 0.0000 0.0000 0.0000 -76687.5026 0.0000 -76687.5026 -76687.5026 0.0000 -4355.0062 -4347.1173 329585.6008 -4355.0062 -4347.1173 LINE MINIMIZER BRACKET: DX 0.000159051 0.000680727 DU -0.0880222 1.47383 DUDX -1006.24 -10.7468 4257.33 PRESSURE: 2545 -4464.45 -102.773 -48.3419 -102.773 -4505.38 15.2381 -48.3419 15.2381 -4095.61 GPRESSURE: 2545 -4458.68 -105.358 -45.1637 -107.832 -4495.94 13.0312 -48.6207 11.2997 -4085.99 ENERGY: 2545 2583.5755 3614.5327 5558.6777 9.6683 -90707.2751 2253.3266 0.0000 0.0000 0.0000 -76687.4942 0.0000 -76687.4942 -76687.4942 0.0000 -4355.1435 -4346.8707 329585.6008 -4355.1435 -4346.8707 LINE MINIMIZER BRACKET: DX 0.000159051 6.80727e-05 DU -0.0880222 0.00834629 DUDX -1006.24 -10.7468 415.589 PRESSURE: 2546 -4463.9 -102.734 -48.1229 -102.734 -4505.42 15.1365 -48.1229 15.1365 -4095.77 GPRESSURE: 2546 -4458.46 -105.302 -45.1631 -107.849 -4496.38 13.1659 -48.625 11.4242 -4086.46 ENERGY: 2546 2583.2830 3614.4554 5558.6890 9.6681 -90706.8768 2253.2704 0.0000 0.0000 0.0000 -76687.5108 0.0000 -76687.5108 -76687.5108 0.0000 -4355.0285 -4347.1015 329585.6008 -4355.0285 -4347.1015 LINE MINIMIZER BRACKET: DX 6.80727e-06 6.12654e-05 DU -0.0082461 0.0165924 DUDX -10.7468 31.8959 415.589 PRESSURE: 2547 -4463.89 -102.732 -48.1229 -102.732 -4505.42 15.1351 -48.1229 15.1351 -4095.77 GPRESSURE: 2547 -4458.46 -105.3 -45.1652 -107.847 -4496.39 13.1672 -48.6275 11.4254 -4086.46 ENERGY: 2547 2583.2798 3614.4546 5558.6892 9.6681 -90706.8700 2253.2698 0.0000 0.0000 0.0000 -76687.5086 0.0000 -76687.5086 -76687.5086 0.0000 -4355.0245 -4347.1015 329585.6008 -4355.0245 -4347.1015 LINE MINIMIZER BRACKET: DX 6.80727e-07 6.12654e-05 DU -0.00228195 0.0165924 DUDX 27.6415 31.8959 415.589 PRESSURE: 2548 -4463.9 -102.734 -48.1229 -102.734 -4505.42 15.1365 -48.1229 15.1365 -4095.77 GPRESSURE: 2548 -4458.46 -105.302 -45.1631 -107.849 -4496.38 13.1659 -48.625 11.4242 -4086.46 ENERGY: 2548 2583.2830 3614.4554 5558.6890 9.6681 -90706.8768 2253.2704 0.0000 0.0000 0.0000 -76687.5108 0.0000 -76687.5108 -76687.5108 0.0000 -4355.0285 -4347.1015 329585.6008 -4355.0285 -4347.1015 LINE MINIMIZER REDUCING GRADIENT FROM 6553.98 TO 6.55398 PRESSURE: 2549 -4462.33 -103.303 -49.5068 -103.303 -4504.32 16.1444 -49.5068 16.1444 -4098.45 GPRESSURE: 2549 -4457.98 -106.309 -45.485 -108.297 -4496.43 13.7772 -49.1102 12.5497 -4089.69 ENERGY: 2549 2582.6287 3614.3175 5558.6026 9.6947 -90708.5844 2253.7368 0.0000 0.0000 0.0000 -76689.6042 0.0000 -76689.6042 -76689.6042 0.0000 -4355.0343 -4348.0347 329585.6008 -4355.0343 -4348.0347 PRESSURE: 2550 -4461.45 -103.809 -50.8537 -103.809 -4503.86 17.1631 -50.8537 17.1631 -4101.64 GPRESSURE: 2550 -4457.71 -107.28 -45.7657 -108.706 -4496.61 14.3943 -49.5556 13.6753 -4092.95 TIMING: 2550 CPU: 25.4125, 0.00969562/step Wall: 25.4125, 0.00969564/step, 0.00390519 hours remaining, 3652.347656 MB of memory 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 2582.7091 3614.4388 5558.5281 9.7301 -90710.3642 2254.2578 0.0000 0.0000 0.0000 -76690.7003 0.0000 -76690.7003 -76690.7003 0.0000 -4355.6503 -4349.0883 329585.6008 -4355.6503 -4349.0883 PRESSURE: 2551 -4461.38 -104.804 -53.598 -104.804 -4504.43 19.2076 -53.598 19.2076 -4109.69 GPRESSURE: 2551 -4457.38 -109.28 -46.3668 -109.591 -4497 15.6121 -50.4766 15.9034 -4099.67 ENERGY: 2551 2585.0790 3615.4601 5558.4149 9.8273 -90713.9620 2255.4676 0.0000 0.0000 0.0000 -76689.7132 0.0000 -76689.7132 -76689.7132 0.0000 -4358.5006 -4351.3504 329585.6008 -4358.5006 -4351.3504 LINE MINIMIZER BRACKET: DX 0.000404897 0.000809794 DU -1.09609 0.987102 DUDX -3944.17 -1329.07 3919.16 PRESSURE: 2552 -4461.25 -104.064 -51.5807 -104.064 -4503.82 17.7178 -51.5807 17.7178 -4103.58 GPRESSURE: 2552 -4457.63 -107.787 -45.9367 -108.921 -4496.71 14.7352 -49.8091 14.2817 -4094.72 ENERGY: 2552 2583.0430 3614.6051 5558.4940 9.7520 -90711.3225 2254.5516 0.0000 0.0000 0.0000 -76690.8768 0.0000 -76690.8768 -76690.8768 0.0000 -4356.2150 -4349.6883 329585.6008 -4356.2150 -4349.6883 LINE MINIMIZER BRACKET: DX 0.000211198 0.000598596 DU -0.176555 1.16366 DUDX -1329.07 37.4112 3919.16 PRESSURE: 2553 -4461.27 -104.045 -51.5087 -104.045 -4503.8 17.6579 -51.5087 17.6579 -4103.37 GPRESSURE: 2553 -4457.64 -107.742 -45.9204 -108.906 -4496.69 14.6965 -49.7856 14.2166 -4094.53 ENERGY: 2553 2583.0006 3614.5853 5558.4973 9.7497 -90711.2200 2254.5215 0.0000 0.0000 0.0000 -76690.8656 0.0000 -76690.8656 -76690.8656 0.0000 -4356.1443 -4349.6198 329585.6008 -4356.1443 -4349.6198 LINE MINIMIZER BRACKET: DX 2.11198e-05 0.000598596 DU -0.011171 1.16366 DUDX -99.2251 37.4112 3919.16 PRESSURE: 2554 -4461.25 -104.06 -51.5745 -104.06 -4503.82 17.7135 -51.5745 17.7135 -4103.56 GPRESSURE: 2554 -4457.63 -107.781 -45.9359 -108.918 -4496.71 14.7329 -49.8074 14.2768 -4094.71 ENERGY: 2554 2583.0387 3614.6031 5558.4943 9.7518 -90711.3152 2254.5486 0.0000 0.0000 0.0000 -76690.8787 0.0000 -76690.8787 -76690.8787 0.0000 -4356.2113 -4349.6847 329585.6008 -4356.2113 -4349.6847 LINE MINIMIZER BRACKET: DX 1.90078e-05 2.11198e-06 DU -0.013084 0.00191297 DUDX -99.2251 23.7337 37.4112 PRESSURE: 2555 -4461.26 -104.058 -51.5685 -104.058 -4503.82 17.7064 -51.5685 17.7064 -4103.54 GPRESSURE: 2555 -4457.64 -107.776 -45.9351 -108.916 -4496.71 14.7276 -49.8056 14.2694 -4094.69 ENERGY: 2555 2583.0348 3614.6013 5558.4946 9.7516 -90711.3071 2254.5459 0.0000 0.0000 0.0000 -76690.8790 0.0000 -76690.8790 -76690.8790 0.0000 -4356.2062 -4349.6799 329585.6008 -4356.2062 -4349.6799 LINE MINIMIZER BRACKET: DX 1.7107e-05 1.90078e-06 DU -0.013342 0.000258047 DUDX -99.2251 11.4333 23.7337 PRESSURE: 2556 -4461.26 -104.06 -51.5612 -104.06 -4503.81 17.7007 -51.5612 17.7007 -4103.53 GPRESSURE: 2556 -4457.64 -107.776 -45.9321 -108.918 -4496.71 14.7235 -49.8021 14.2632 -4094.68 ENERGY: 2556 2583.0313 3614.5997 5558.4949 9.7514 -90711.2989 2254.5434 0.0000 0.0000 0.0000 -76690.8782 0.0000 -76690.8782 -76690.8782 0.0000 -4356.2006 -4349.6744 329585.6008 -4356.2006 -4349.6744 LINE MINIMIZER BRACKET: DX 1.7107e-06 1.90078e-06 DU -0.000791279 0.000258047 DUDX 0.379026 11.4333 23.7337 PRESSURE: 2557 -4461.26 -104.058 -51.5685 -104.058 -4503.82 17.7064 -51.5685 17.7064 -4103.54 GPRESSURE: 2557 -4457.64 -107.776 -45.9351 -108.916 -4496.71 14.7276 -49.8056 14.2694 -4094.69 ENERGY: 2557 2583.0348 3614.6013 5558.4946 9.7516 -90711.3071 2254.5459 0.0000 0.0000 0.0000 -76690.8790 0.0000 -76690.8790 -76690.8790 0.0000 -4356.2062 -4349.6799 329585.6008 -4356.2062 -4349.6799 LINE MINIMIZER REDUCING GRADIENT FROM 5250.31 TO 5.25031 PRESSURE: 2558 -4456.42 -104.033 -49.802 -104.033 -4497.03 17.0202 -49.802 17.0202 -4096.65 GPRESSURE: 2558 -4457.21 -106.998 -44.7997 -108.065 -4493.76 14.9087 -49.5965 14.129 -4091.31 ENERGY: 2558 2581.5175 3614.2662 5558.3868 9.7674 -90711.3789 2254.5966 0.0000 0.0000 0.0000 -76692.8445 0.0000 -76692.8445 -76692.8445 0.0000 -4350.0348 -4347.4266 329585.6008 -4350.0348 -4347.4266 PRESSURE: 2559 -4451.95 -103.953 -48.0739 -103.953 -4490.62 16.3141 -48.0739 16.3141 -4090.14 GPRESSURE: 2559 -4456.78 -106.171 -43.7006 -107.171 -4490.8 15.0698 -49.4187 13.9694 -4087.92 ENERGY: 2559 2580.4976 3614.1425 5558.2902 9.7944 -90711.4214 2254.6891 0.0000 0.0000 0.0000 -76694.0077 0.0000 -76694.0077 -76694.0077 0.0000 -4344.2390 -4345.1661 329585.6008 -4344.2390 -4345.1661 PRESSURE: 2560 -4444.29 -103.771 -44.5633 -103.771 -4479.16 14.8448 -44.5633 14.8448 -4078.55 GPRESSURE: 2560 -4456.04 -104.524 -41.4537 -105.373 -4485.1 15.3568 -49.0004 13.6134 -4081.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 2579.9487 3614.5296 5558.1306 9.8824 -90711.6122 2255.0014 0.0000 0.0000 0.0000 -76694.1195 0.0000 -76694.1195 -76694.1195 0.0000 -4333.9993 -4340.8489 329585.6008 -4333.9993 -4340.8489 PRESSURE: 2561 -4433.64 -103.486 -37.6827 -103.486 -4460.72 11.7251 -37.6827 11.7251 -4060.29 GPRESSURE: 2561 -4454.68 -101.431 -37.0887 -101.97 -4473.65 15.7898 -48.2657 12.772 -4068.65 ENERGY: 2561 2584.8146 3617.8462 5557.9452 10.1939 -90711.8206 2256.1524 0.0000 0.0000 0.0000 -76684.8682 0.0000 -76684.8682 -76684.8682 0.0000 -4318.2149 -4332.3256 329585.6008 -4318.2149 -4332.3256 LINE MINIMIZER BRACKET: DX 0.000886555 0.00177311 DU -0.11177 9.25123 DUDX -1798.34 1657.94 8596.85 PRESSURE: 2562 -4447.61 -103.838 -46.1771 -103.838 -4484.31 15.5429 -46.1771 15.5429 -4083.72 GPRESSURE: 2562 -4456.33 -105.266 -42.4785 -106.186 -4487.76 15.237 -49.1789 13.7882 -4084.41 ENERGY: 2562 2579.9566 3614.2444 5558.1992 9.8359 -90711.5171 2254.8350 0.0000 0.0000 0.0000 -76694.4461 0.0000 -76694.4461 -76694.4461 0.0000 -4338.5463 -4342.8358 329585.6008 -4338.5463 -4342.8358 LINE MINIMIZER BRACKET: DX 0.000474603 0.000411952 DU -0.438378 0.326608 DUDX -1798.34 51.1537 1657.94 PRESSURE: 2563 -4448.03 -103.843 -46.368 -103.843 -4484.94 15.6425 -46.368 15.6425 -4084.35 GPRESSURE: 2563 -4456.39 -105.35 -42.6012 -106.277 -4488.09 15.243 -49.2046 13.83 -4084.77 ENERGY: 2563 2579.9851 3614.2233 5558.2077 9.8311 -90711.5184 2254.8182 0.0000 0.0000 0.0000 -76694.4529 0.0000 -76694.4529 -76694.4529 0.0000 -4339.1071 -4343.0803 329585.6008 -4339.1071 -4343.0803 LINE MINIMIZER BRACKET: DX 0.000427142 4.74603e-05 DU -0.445238 0.00686036 DUDX -1798.34 -133.862 51.1537 PRESSURE: 2564 -4447.94 -103.845 -46.3243 -103.845 -4484.8 15.6207 -46.3243 15.6207 -4084.21 GPRESSURE: 2564 -4456.38 -105.333 -42.5744 -106.258 -4488.02 15.2439 -49.2002 13.8223 -4084.69 ENERGY: 2564 2579.9777 3614.2282 5558.2057 9.8323 -90711.5269 2254.8222 0.0000 0.0000 0.0000 -76694.4609 0.0000 -76694.4609 -76694.4609 0.0000 -4338.9822 -4343.0321 329585.6008 -4338.9822 -4343.0321 LINE MINIMIZER BRACKET: DX 1.14096e-05 3.60507e-05 DU -0.00797909 0.0148394 DUDX -133.862 -89.4015 51.1537 PRESSURE: 2565 -4447.91 -103.839 -46.311 -103.839 -4484.75 15.6163 -46.311 15.6163 -4084.16 GPRESSURE: 2565 -4456.38 -105.321 -42.566 -106.247 -4487.99 15.2467 -49.1994 13.8225 -4084.67 ENERGY: 2565 2579.9754 3614.2297 5558.2050 9.8326 -90711.5266 2254.8234 0.0000 0.0000 0.0000 -76694.4604 0.0000 -76694.4604 -76694.4604 0.0000 -4338.9393 -4343.0133 329585.6008 -4338.9393 -4343.0133 LINE MINIMIZER BRACKET: DX 1.14096e-05 3.60507e-06 DU -0.00797909 0.00056573 DUDX -133.862 -89.4015 -75.3398 PRESSURE: 2566 -4447.94 -103.845 -46.3243 -103.845 -4484.8 15.6207 -46.3243 15.6207 -4084.21 GPRESSURE: 2566 -4456.38 -105.333 -42.5744 -106.258 -4488.02 15.2439 -49.2002 13.8223 -4084.69 ENERGY: 2566 2579.9777 3614.2282 5558.2057 9.8323 -90711.5269 2254.8222 0.0000 0.0000 0.0000 -76694.4609 0.0000 -76694.4609 -76694.4609 0.0000 -4338.9822 -4343.0321 329585.6008 -4338.9822 -4343.0321 LINE MINIMIZER REDUCING GRADIENT FROM 5165.58 TO 5.16558 PRESSURE: 2567 -4445.39 -108.937 -46.8704 -108.937 -4485.3 18.2513 -46.8704 18.2513 -4080.58 GPRESSURE: 2567 -4453.99 -107.176 -43.8564 -107.546 -4487.46 18.6597 -51.3417 16.7404 -4080.79 ENERGY: 2567 2580.7506 3614.0490 5558.0524 9.7882 -90714.7792 2254.6494 0.0000 0.0000 0.0000 -76697.4896 0.0000 -76697.4896 -76697.4896 0.0000 -4337.0908 -4340.7477 329585.6008 -4337.0908 -4340.7477 PRESSURE: 2568 -4444.43 -113.919 -47.4237 -113.919 -4487.24 20.924 -47.4237 20.924 -4078.58 GPRESSURE: 2568 -4451.77 -108.977 -45.1262 -108.783 -4486.87 22.1008 -53.4669 19.6862 -4077.08 ENERGY: 2568 2583.4998 3614.6091 5557.9306 9.7742 -90718.0399 2254.6272 0.0000 0.0000 0.0000 -76697.5989 0.0000 -76697.5989 -76697.5989 0.0000 -4336.7482 -4338.5776 329585.6008 -4336.7482 -4338.5776 PRESSURE: 2569 -4447.31 -123.811 -48.696 -123.811 -4495.88 26.1977 -48.696 26.1977 -4079.63 GPRESSURE: 2569 -4447.89 -112.724 -47.7823 -111.356 -4486.11 28.8691 -57.7881 25.4482 -4070.41 ENERGY: 2569 2594.9354 3617.9450 5557.7807 9.8365 -90724.7931 2255.0505 0.0000 0.0000 0.0000 -76689.2450 0.0000 -76689.2450 -76689.2450 0.0000 -4340.9404 -4334.8056 329585.6008 -4340.9404 -4334.8056 LINE MINIMIZER BRACKET: DX 0.00087256 0.00174512 DU -0.109328 8.35394 DUDX -1850.38 1468.95 8132.61 PRESSURE: 2570 -4444.65 -111.618 -47.1683 -111.618 -4486.19 19.7246 -47.1683 19.7246 -4079.29 GPRESSURE: 2570 -4452.76 -108.13 -44.5432 -108.201 -4487.17 20.5504 -52.4906 18.3615 -4078.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 2581.9877 3614.2592 5557.9828 9.7769 -90716.5337 2254.6185 0.0000 0.0000 0.0000 -76697.9085 0.0000 -76697.9085 -76697.9085 0.0000 -4336.7103 -4339.5611 329585.6008 -4336.7103 -4339.5611 LINE MINIMIZER BRACKET: DX 0.000470568 0.000401992 DU -0.41888 0.309552 DUDX -1850.38 -61.0649 1468.95 PRESSURE: 2571 -4444.62 -111.851 -47.1864 -111.851 -4486.27 19.8474 -47.1864 19.8474 -4079.2 GPRESSURE: 2571 -4452.66 -108.217 -44.594 -108.26 -4487.13 20.7085 -52.5813 18.4972 -4078.59 ENERGY: 2571 2582.1200 3614.2872 5557.9773 9.7764 -90716.6822 2254.6179 0.0000 0.0000 0.0000 -76697.9034 0.0000 -76697.9034 -76697.9034 0.0000 -4336.6969 -4339.4589 329585.6008 -4336.6969 -4339.4589 LINE MINIMIZER BRACKET: DX 0.000470568 4.01992e-05 DU -0.41888 0.00505712 DUDX -1850.38 -61.0649 91.8328 PRESSURE: 2572 -4444.64 -111.66 -47.1697 -111.66 -4486.21 19.7443 -47.1697 19.7443 -4079.28 GPRESSURE: 2572 -4452.74 -108.148 -44.5501 -108.214 -4487.17 20.5757 -52.5033 18.3834 -4078.73 ENERGY: 2572 2582.0090 3614.2637 5557.9819 9.7768 -90716.5591 2254.6184 0.0000 0.0000 0.0000 -76697.9093 0.0000 -76697.9093 -76697.9093 0.0000 -4336.7092 -4339.5454 329585.6008 -4336.7092 -4339.5454 LINE MINIMIZER BRACKET: DX 6.56822e-06 3.3631e-05 DU -0.000771333 0.00582846 DUDX -61.0649 -36.0785 91.8328 PRESSURE: 2573 -4444.64 -111.68 -47.1724 -111.68 -4486.21 19.756 -47.1724 19.756 -4079.27 GPRESSURE: 2573 -4452.73 -108.156 -44.5554 -108.22 -4487.16 20.5903 -52.5121 18.3963 -4078.72 ENERGY: 2573 2582.0200 3614.2660 5557.9814 9.7768 -90716.5726 2254.6183 0.0000 0.0000 0.0000 -76697.9100 0.0000 -76697.9100 -76697.9100 0.0000 -4336.7093 -4339.5382 329585.6008 -4336.7093 -4339.5382 LINE MINIMIZER BRACKET: DX 3.3631e-06 3.02679e-05 DU -0.000780672 0.00660913 DUDX -36.0785 -23.2963 91.8328 PRESSURE: 2574 -4444.64 -111.695 -47.1768 -111.695 -4486.22 19.7632 -47.1768 19.7632 -4079.26 GPRESSURE: 2574 -4452.72 -108.159 -44.5624 -108.222 -4487.16 20.6002 -52.5221 18.4044 -4078.7 ENERGY: 2574 2582.0299 3614.2681 5557.9810 9.7767 -90716.5820 2254.6183 0.0000 0.0000 0.0000 -76697.9080 0.0000 -76697.9080 -76697.9080 0.0000 -4336.7061 -4339.5284 329585.6008 -4336.7061 -4339.5284 LINE MINIMIZER BRACKET: DX 3.3631e-06 3.02679e-06 DU -0.000780672 0.00208373 DUDX -36.0785 -23.2963 -11.7671 PRESSURE: 2575 -4444.64 -111.68 -47.1724 -111.68 -4486.21 19.756 -47.1724 19.756 -4079.27 GPRESSURE: 2575 -4452.73 -108.156 -44.5554 -108.22 -4487.16 20.5903 -52.5121 18.3963 -4078.72 ENERGY: 2575 2582.0200 3614.2660 5557.9814 9.7768 -90716.5726 2254.6183 0.0000 0.0000 0.0000 -76697.9100 0.0000 -76697.9100 -76697.9100 0.0000 -4336.7093 -4339.5382 329585.6008 -4336.7093 -4339.5382 LINE MINIMIZER REDUCING GRADIENT FROM 6023.23 TO 6.02323 PRESSURE: 2576 -4460.68 -111.293 -46.532 -111.293 -4498.67 16.6195 -46.532 16.6195 -4085.84 GPRESSURE: 2576 -4463.03 -107.443 -44.6037 -106.959 -4492.93 18.6726 -51.9449 16.8031 -4082.5 ENERGY: 2576 2582.9406 3614.8475 5557.8379 9.7265 -90720.9634 2254.8157 0.0000 0.0000 0.0000 -76700.7952 0.0000 -76700.7952 -76700.7952 0.0000 -4348.3949 -4346.1542 329585.6008 -4348.3949 -4346.1542 PRESSURE: 2577 -4478.72 -110.789 -45.8796 -110.789 -4513.08 13.5479 -45.8796 13.5479 -4094.36 GPRESSURE: 2577 -4473.75 -106.687 -44.6578 -105.637 -4498.99 16.7946 -51.369 15.2468 -4086.55 ENERGY: 2577 2586.4002 3616.3041 5557.7236 9.7082 -90725.4976 2255.1900 0.0000 0.0000 0.0000 -76700.1714 0.0000 -76700.1714 -76700.1714 0.0000 -4362.0532 -4353.0961 329585.6008 -4362.0532 -4353.0961 LINE MINIMIZER BRACKET: DX 0.000786747 0.000786747 DU -2.88517 0.623801 DUDX -6023.23 -1450.63 3134.71 PRESSURE: 2578 -4466.29 -111.17 -46.3438 -111.17 -4503.13 15.6013 -46.3438 15.6013 -4088.34 GPRESSURE: 2578 -4466.45 -107.231 -44.6397 -106.566 -4494.87 18.0444 -51.7815 16.2766 -4083.74 ENERGY: 2578 2583.7812 3615.2227 5557.7978 9.7170 -90722.4058 2254.9171 0.0000 0.0000 0.0000 -76700.9700 0.0000 -76700.9700 -76700.9700 0.0000 -4352.5857 -4348.3546 329585.6008 -4352.5857 -4348.3546 LINE MINIMIZER BRACKET: DX 0.000254351 0.000532396 DU -0.17482 0.798621 DUDX -1450.63 30.1014 3134.71 PRESSURE: 2579 -4465.73 -111.189 -46.3599 -111.189 -4502.67 15.7002 -46.3599 15.7002 -4088.07 GPRESSURE: 2579 -4466.12 -107.259 -44.6338 -106.612 -4494.67 18.1052 -51.7955 16.3262 -4083.61 ENERGY: 2579 2583.6852 3615.1810 5557.8016 9.7178 -90722.2618 2254.9061 0.0000 0.0000 0.0000 -76700.9700 0.0000 -76700.9700 -76700.9700 0.0000 -4352.1584 -4348.1345 329585.6008 -4352.1584 -4348.1345 LINE MINIMIZER BRACKET: DX 2.54351e-05 0.000532396 DU -6.75546e-05 0.798621 DUDX -118.047 30.1014 3134.71 LINE MINIMIZER REDUCING GRADIENT FROM 6129.33 TO 6.12933 PRESSURE: 2580 -4466.25 -110.098 -44.9099 -110.098 -4504.64 17.02 -44.9099 17.02 -4084.45 GPRESSURE: 2580 -4465.59 -106.891 -42.8751 -106.678 -4495.81 19.5565 -49.9913 18.0635 -4081.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 2583.1612 3614.7193 5557.7669 9.6884 -90723.1572 2254.8437 0.0000 0.0000 0.0000 -76702.9776 0.0000 -76702.9776 -76702.9776 0.0000 -4351.7797 -4347.7028 329585.6008 -4351.7797 -4347.7028 PRESSURE: 2581 -4467.18 -108.979 -43.5273 -108.979 -4507.01 18.4016 -43.5273 18.4016 -4081.36 GPRESSURE: 2581 -4465.08 -106.507 -41.1906 -106.734 -4496.92 21.0693 -48.2619 19.8491 -4079.91 ENERGY: 2581 2583.2109 3614.4433 5557.7398 9.6661 -90724.0593 2254.8262 0.0000 0.0000 0.0000 -76704.1729 0.0000 -76704.1729 -76704.1729 0.0000 -4351.8514 -4347.3020 329585.6008 -4351.8514 -4347.3020 PRESSURE: 2582 -4470.37 -106.812 -40.7434 -106.812 -4513.13 21.1493 -40.7434 21.1493 -4076.43 GPRESSURE: 2582 -4464.16 -105.854 -37.8036 -106.959 -4499.24 24.0543 -44.7842 23.3794 -4076.27 ENERGY: 2582 2585.0324 3614.4483 5557.7084 9.6422 -90725.8510 2254.9282 0.0000 0.0000 0.0000 -76704.0914 0.0000 -76704.0914 -76704.0914 0.0000 -4353.3082 -4346.5552 329585.6008 -4353.3082 -4346.5552 LINE MINIMIZER BRACKET: DX 0.000388077 0.000776154 DU -1.1953 0.081476 DUDX -4057.48 -1984.48 2170.02 PRESSURE: 2583 -4468.48 -107.937 -42.1982 -107.937 -4509.65 19.709 -42.1982 19.709 -4078.79 GPRESSURE: 2583 -4464.63 -106.179 -39.5746 -106.821 -4497.97 22.4919 -46.6002 21.5327 -4078.16 ENERGY: 2583 2583.7895 3614.3531 5557.7211 9.6513 -90724.8941 2254.8517 0.0000 0.0000 0.0000 -76704.5274 0.0000 -76704.5274 -76704.5274 0.0000 -4352.3038 -4346.9175 329585.6008 -4352.3038 -4346.9175 LINE MINIMIZER BRACKET: DX 0.00036858 0.000407574 DU -0.354494 0.43597 DUDX -1984.48 -13.0425 2170.02 PRESSURE: 2584 -4468.65 -107.829 -42.0585 -107.829 -4509.96 19.8514 -42.0585 19.8514 -4078.54 GPRESSURE: 2584 -4464.58 -106.15 -39.4035 -106.838 -4498.08 22.6466 -46.4242 21.716 -4077.98 ENERGY: 2584 2583.8852 3614.3534 5557.7195 9.6500 -90724.9888 2254.8571 0.0000 0.0000 0.0000 -76704.5236 0.0000 -76704.5236 -76704.5236 0.0000 -4352.3811 -4346.8792 329585.6008 -4352.3811 -4346.8792 LINE MINIMIZER BRACKET: DX 0.00036858 4.07574e-05 DU -0.354494 0.00384776 DUDX -1984.48 -13.0425 205.048 PRESSURE: 2585 -4468.5 -107.928 -42.1806 -107.928 -4509.68 19.7259 -42.1806 19.7259 -4078.77 GPRESSURE: 2585 -4464.62 -106.177 -39.5538 -106.824 -4497.98 22.5097 -46.579 21.5537 -4078.15 ENERGY: 2585 2583.7988 3614.3531 5557.7209 9.6512 -90724.9060 2254.8522 0.0000 0.0000 0.0000 -76704.5299 0.0000 -76704.5299 -76704.5299 0.0000 -4352.3143 -4346.9167 329585.6008 -4352.3143 -4346.9167 LINE MINIMIZER BRACKET: DX 4.07574e-06 3.66816e-05 DU -0.00247371 0.00632147 DUDX -13.0425 8.77297 205.048 PRESSURE: 2586 -4468.5 -107.929 -42.1825 -107.929 -4509.67 19.7245 -42.1825 19.7245 -4078.77 GPRESSURE: 2586 -4464.62 -106.178 -39.5561 -106.823 -4497.97 22.5082 -46.5812 21.5519 -4078.15 ENERGY: 2586 2583.7978 3614.3531 5557.7209 9.6512 -90724.9048 2254.8522 0.0000 0.0000 0.0000 -76704.5296 0.0000 -76704.5296 -76704.5296 0.0000 -4352.3131 -4346.9167 329585.6008 -4352.3131 -4346.9167 LINE MINIMIZER BRACKET: DX 4.07574e-07 3.66816e-05 DU -0.000245467 0.00632147 DUDX 6.59078 8.77297 205.048 PRESSURE: 2587 -4468.5 -107.928 -42.1806 -107.928 -4509.68 19.7259 -42.1806 19.7259 -4078.77 GPRESSURE: 2587 -4464.62 -106.177 -39.5538 -106.824 -4497.98 22.5097 -46.579 21.5537 -4078.15 ENERGY: 2587 2583.7988 3614.3531 5557.7209 9.6512 -90724.9060 2254.8522 0.0000 0.0000 0.0000 -76704.5299 0.0000 -76704.5299 -76704.5299 0.0000 -4352.3143 -4346.9167 329585.6008 -4352.3143 -4346.9167 LINE MINIMIZER REDUCING GRADIENT FROM 6335.9 TO 6.3359 PRESSURE: 2588 -4469.87 -109.322 -43.2594 -109.322 -4507.68 19.08 -43.2594 19.08 -4080.67 GPRESSURE: 2588 -4466.31 -107.867 -40.2831 -108.966 -4498.28 22.0043 -47.0338 20.6268 -4080.04 ENERGY: 2588 2582.5559 3613.9143 5557.6975 9.6320 -90725.0844 2254.7620 0.0000 0.0000 0.0000 -76706.5229 0.0000 -76706.5229 -76706.5229 0.0000 -4352.7411 -4348.2066 329585.6008 -4352.7411 -4348.2066 PRESSURE: 2589 -4471.64 -110.663 -44.3443 -110.663 -4506.15 18.4346 -44.3443 18.4346 -4083.1 GPRESSURE: 2589 -4467.98 -109.527 -41.0206 -111.073 -4498.59 21.4811 -47.4937 19.6833 -4082 ENERGY: 2589 2581.8156 3613.6490 5557.6826 9.6224 -90725.2757 2254.7167 0.0000 0.0000 0.0000 -76707.7895 0.0000 -76707.7895 -76707.7895 0.0000 -4353.6309 -4349.5236 329585.6008 -4353.6309 -4349.5236 PRESSURE: 2590 -4476.73 -113.324 -46.6299 -113.324 -4504.61 17.0139 -46.6299 17.0139 -4089.31 GPRESSURE: 2590 -4471.61 -112.861 -42.6133 -115.295 -4499.4 20.2576 -48.5158 17.6293 -4085.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 2581.8439 3613.6378 5557.6784 9.6326 -90725.7692 2254.7634 0.0000 0.0000 0.0000 -76708.2130 0.0000 -76708.2130 -76708.2130 0.0000 -4356.8831 -4352.3130 329585.6008 -4356.8831 -4352.3130 PRESSURE: 2591 -4492.13 -118.26 -51.1674 -118.26 -4507.24 14.6054 -51.1674 14.6054 -4107.62 GPRESSURE: 2591 -4479.18 -119.349 -45.7465 -123.534 -4501.35 18.0633 -50.48 13.7814 -4094.26 ENERGY: 2591 2587.9580 3615.6923 5557.7723 9.7717 -90726.9703 2255.4234 0.0000 0.0000 0.0000 -76700.3526 0.0000 -76700.3526 -76700.3526 0.0000 -4368.9967 -4358.2658 329585.6008 -4368.9967 -4358.2658 LINE MINIMIZER BRACKET: DX 0.000743013 0.00148603 DU -0.423543 7.86042 DUDX -2450.78 1443.96 9293.22 PRESSURE: 2592 -4474.71 -112.391 -45.807 -112.391 -4504.94 17.5495 -45.807 17.5495 -4086.83 GPRESSURE: 2592 -4470.3 -111.678 -42.0388 -113.791 -4499.1 20.7302 -48.1473 18.3973 -4084.47 ENERGY: 2592 2581.6022 3613.5622 5557.6760 9.6245 -90725.5778 2254.7254 0.0000 0.0000 0.0000 -76708.3875 0.0000 -76708.3875 -76708.3875 0.0000 -4355.4945 -4351.2910 329585.6008 -4355.4945 -4351.2910 LINE MINIMIZER BRACKET: DX 0.000476657 0.000266357 DU -0.59802 0.174477 DUDX -2450.78 46.3465 1443.96 PRESSURE: 2593 -4474.41 -112.24 -45.6623 -112.24 -4505.03 17.6307 -45.6623 17.6307 -4086.44 GPRESSURE: 2593 -4470.11 -111.485 -41.9377 -113.54 -4499.05 20.7988 -48.0828 18.5194 -4084.24 ENERGY: 2593 2581.5863 3613.5580 5557.6760 9.6235 -90725.5617 2254.7212 0.0000 0.0000 0.0000 -76708.3966 0.0000 -76708.3966 -76708.3966 0.0000 -4355.2916 -4351.1301 329585.6008 -4355.2916 -4351.1301 LINE MINIMIZER BRACKET: DX 0.000428991 4.76657e-05 DU -0.607155 0.00913451 DUDX -2450.78 -203.647 46.3465 PRESSURE: 2594 -4474.49 -112.278 -45.7055 -112.278 -4505.02 17.6072 -45.7055 17.6072 -4086.55 GPRESSURE: 2594 -4470.16 -111.535 -41.9694 -113.604 -4499.08 20.7797 -48.1055 18.486 -4084.3 ENERGY: 2594 2581.5896 3613.5588 5557.6760 9.6238 -90725.5722 2254.7222 0.0000 0.0000 0.0000 -76708.4018 0.0000 -76708.4018 -76708.4018 0.0000 -4355.3506 -4351.1789 329585.6008 -4355.3506 -4351.1789 LINE MINIMIZER BRACKET: DX 1.22785e-05 3.53872e-05 DU -0.00517333 0.0143078 DUDX -203.647 -139.262 46.3465 PRESSURE: 2595 -4474.52 -112.297 -45.7152 -112.297 -4505.02 17.5982 -45.7152 17.5982 -4086.58 GPRESSURE: 2595 -4470.19 -111.557 -41.9749 -113.633 -4499.09 20.7718 -48.1072 18.4735 -4084.32 ENERGY: 2595 2581.5910 3613.5592 5557.6760 9.6238 -90725.5764 2254.7226 0.0000 0.0000 0.0000 -76708.4038 0.0000 -76708.4038 -76708.4038 0.0000 -4355.3729 -4351.1975 329585.6008 -4355.3729 -4351.1975 LINE MINIMIZER BRACKET: DX 4.53295e-06 3.08543e-05 DU -0.00204954 0.0163574 DUDX -139.262 -115.479 46.3465 PRESSURE: 2596 -4474.54 -112.304 -45.7259 -112.304 -4505.01 17.5949 -45.7259 17.5949 -4086.61 GPRESSURE: 2596 -4470.2 -111.566 -41.9827 -113.645 -4499.09 20.769 -48.1131 18.4673 -4084.34 ENERGY: 2596 2581.5919 3613.5594 5557.6760 9.6239 -90725.5770 2254.7229 0.0000 0.0000 0.0000 -76708.4029 0.0000 -76708.4029 -76708.4029 0.0000 -4355.3855 -4351.2071 329585.6008 -4355.3855 -4351.2071 LINE MINIMIZER BRACKET: DX 4.53295e-06 3.08543e-06 DU -0.00204954 0.000958472 DUDX -139.262 -115.479 -99.2988 PRESSURE: 2597 -4474.52 -112.297 -45.7151 -112.297 -4505.02 17.5982 -45.7151 17.5982 -4086.58 GPRESSURE: 2597 -4470.19 -111.557 -41.9749 -113.633 -4499.09 20.7718 -48.1072 18.4735 -4084.32 ENERGY: 2597 2581.5910 3613.5592 5557.6760 9.6238 -90725.5764 2254.7226 0.0000 0.0000 0.0000 -76708.4038 0.0000 -76708.4038 -76708.4038 0.0000 -4355.3729 -4351.1975 329585.6008 -4355.3729 -4351.1975 LINE MINIMIZER REDUCING GRADIENT FROM 6106.01 TO 6.10601 PRESSURE: 2598 -4470.72 -107.384 -43.0426 -107.384 -4496.62 16.0416 -43.0426 16.0416 -4096.06 GPRESSURE: 2598 -4464.8 -106.282 -38.9837 -109.375 -4491.95 20.2234 -43.7349 16.3006 -4089.53 ENERGY: 2598 2581.6789 3612.9182 5557.5942 9.6499 -90727.8398 2254.6343 0.0000 0.0000 0.0000 -76711.3643 0.0000 -76711.3643 -76711.3643 0.0000 -4354.4680 -4348.7586 329585.6008 -4354.4680 -4348.7586 PRESSURE: 2599 -4468.68 -102.468 -40.3795 -102.468 -4490.21 14.5972 -40.3795 14.5972 -4107.48 GPRESSURE: 2599 -4459.67 -101.044 -36.0089 -105.138 -4485.14 19.7397 -39.3797 14.2011 -4094.96 ENERGY: 2599 2584.2444 3612.9331 5557.5435 9.7163 -90730.2185 2254.7114 0.0000 0.0000 0.0000 -76711.0698 0.0000 -76711.0698 -76711.0698 0.0000 -4355.4555 -4346.5888 329585.6008 -4355.4555 -4346.5888 LINE MINIMIZER BRACKET: DX 0.000752211 0.000752211 DU -2.96053 0.294519 DUDX -6106.01 -1725.61 2664.97 PRESSURE: 2600 -4469.67 -105.409 -41.9433 -105.409 -4493.83 15.4554 -41.9433 15.4554 -4100.5 GPRESSURE: 2600 -4462.68 -104.174 -37.7558 -107.674 -4489.2 20.0329 -41.946 15.4514 -4091.73 TIMING: 2600 CPU: 25.8921, 0.00959148/step Wall: 25.8921, 0.00959148/step, 0.00373002 hours remaining, 3652.347656 MB of memory 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 2582.4251 3612.8451 5557.5697 9.6721 -90728.8154 2254.6455 0.0000 0.0000 0.0000 -76711.6578 0.0000 -76711.6578 -76711.6578 0.0000 -4354.6657 -4347.8665 329585.6008 -4354.6657 -4347.8665 LINE MINIMIZER BRACKET: DX 0.00030655 0.000445661 DU -0.29344 0.58796 DUDX -1725.61 62.0351 2664.97 PRESSURE: 2601 -4469.79 -105.604 -42.0686 -105.604 -4494.11 15.5302 -42.0686 15.5302 -4100.06 GPRESSURE: 2601 -4462.91 -104.382 -37.8942 -107.841 -4489.49 20.0686 -42.1402 15.5522 -4091.52 ENERGY: 2601 2582.3320 3612.8475 5557.5719 9.6696 -90728.7344 2254.6431 0.0000 0.0000 0.0000 -76711.6703 0.0000 -76711.6703 -76711.6703 0.0000 -4354.6524 -4347.9737 329585.6008 -4354.6524 -4347.9737 LINE MINIMIZER BRACKET: DX 0.000275895 3.0655e-05 DU -0.305927 0.0124871 DUDX -1725.61 -116.92 62.0351 PRESSURE: 2602 -4469.77 -105.586 -42.0529 -105.586 -4494.08 15.5191 -42.0529 15.5191 -4100.1 GPRESSURE: 2602 -4462.88 -104.362 -37.8769 -107.826 -4489.45 20.0617 -42.1165 15.5385 -4091.54 ENERGY: 2602 2582.3422 3612.8472 5557.5717 9.6699 -90728.7391 2254.6434 0.0000 0.0000 0.0000 -76711.6648 0.0000 -76711.6648 -76711.6648 0.0000 -4354.6486 -4347.9568 329585.6008 -4354.6486 -4347.9568 LINE MINIMIZER BRACKET: DX 0.000275895 3.4183e-06 DU -0.305927 0.00543251 DUDX -1725.61 -116.92 -96.9561 PRESSURE: 2603 -4469.79 -105.604 -42.0686 -105.604 -4494.11 15.5302 -42.0686 15.5302 -4100.06 GPRESSURE: 2603 -4462.91 -104.382 -37.8942 -107.841 -4489.49 20.0686 -42.1402 15.5522 -4091.52 ENERGY: 2603 2582.3320 3612.8475 5557.5719 9.6696 -90728.7344 2254.6431 0.0000 0.0000 0.0000 -76711.6703 0.0000 -76711.6703 -76711.6703 0.0000 -4354.6524 -4347.9737 329585.6008 -4354.6524 -4347.9737 LINE MINIMIZER REDUCING GRADIENT FROM 6182.51 TO 6.18251 PRESSURE: 2604 -4471.34 -107.805 -45.192 -107.805 -4497.94 15.7614 -45.192 15.7614 -4097.73 GPRESSURE: 2604 -4464 -106.256 -40.6536 -110.541 -4492.74 20.2887 -44.6661 15.5083 -4089.74 ENERGY: 2604 2582.6011 3612.5786 5557.5036 9.6823 -90730.6008 2254.6625 0.0000 0.0000 0.0000 -76713.5727 0.0000 -76713.5727 -76713.5727 0.0000 -4355.6710 -4348.8250 329585.6008 -4355.6710 -4348.8250 PRESSURE: 2605 -4473.34 -109.962 -48.3536 -109.962 -4502.19 16.0469 -48.3536 16.0469 -4095.86 GPRESSURE: 2605 -4465.15 -108.094 -43.4547 -113.208 -4495.99 20.5409 -47.2258 15.4965 -4087.98 ENERGY: 2605 2583.4025 3612.5057 5557.4430 9.7037 -90732.4732 2254.7206 0.0000 0.0000 0.0000 -76714.6977 0.0000 -76714.6977 -76714.6977 0.0000 -4357.1297 -4349.7074 329585.6008 -4357.1297 -4349.7074 PRESSURE: 2606 -4478.5 -114.378 -54.7542 -114.378 -4511.97 16.703 -54.7542 16.703 -4093.45 GPRESSURE: 2606 -4467.49 -111.908 -49.1161 -118.668 -4502.48 21.0606 -52.4046 15.5002 -4084.53 ENERGY: 2606 2586.6056 3612.9475 5557.3445 9.7722 -90736.1846 2254.9558 0.0000 0.0000 0.0000 -76714.5591 0.0000 -76714.5591 -76714.5591 0.0000 -4361.3060 -4351.5029 329585.6008 -4361.3060 -4351.5029 LINE MINIMIZER BRACKET: DX 0.000367023 0.000734045 DU -1.125 0.138605 DUDX -4103.74 -2021.82 2155.17 PRESSURE: 2607 -4475.47 -112.011 -51.2728 -112.011 -4506.43 16.3598 -51.2728 16.3598 -4094.5 GPRESSURE: 2607 -4466.18 -109.864 -46.0356 -115.732 -4498.94 20.8027 -49.5921 15.5213 -4086.36 ENERGY: 2607 2584.6021 3612.6106 5557.3942 9.7308 -90734.1493 2254.8083 0.0000 0.0000 0.0000 -76715.0034 0.0000 -76715.0034 -76715.0034 0.0000 -4358.8002 -4350.4929 329585.6008 -4358.8002 -4350.4929 LINE MINIMIZER BRACKET: DX 0.000335673 0.000398372 DU -0.305656 0.444261 DUDX -2021.82 -114.159 2155.17 PRESSURE: 2608 -4475.76 -112.228 -51.61 -112.228 -4506.96 16.3983 -51.61 16.3983 -4094.37 GPRESSURE: 2608 -4466.33 -110.047 -46.3329 -116.003 -4499.29 20.8343 -49.8632 15.524 -4086.18 ENERGY: 2608 2584.7741 3612.6339 5557.3888 9.7345 -90734.3558 2254.8209 0.0000 0.0000 0.0000 -76715.0037 0.0000 -76715.0037 -76715.0037 0.0000 -4359.0314 -4350.5963 329585.6008 -4359.0314 -4350.5963 LINE MINIMIZER BRACKET: DX 3.98372e-05 0.000358535 DU -0.000309338 0.44457 DUDX -114.159 112.556 2155.17 PRESSURE: 2609 -4475.63 -112.132 -51.4548 -112.132 -4506.73 16.3812 -51.4548 16.3812 -4094.44 GPRESSURE: 2609 -4466.26 -109.968 -46.1971 -115.882 -4499.14 20.8207 -49.7392 15.5231 -4086.27 ENERGY: 2609 2584.6929 3612.6227 5557.3913 9.7327 -90734.2663 2254.8149 0.0000 0.0000 0.0000 -76715.0117 0.0000 -76715.0117 -76715.0117 0.0000 -4358.9309 -4350.5561 329585.6008 -4358.9309 -4350.5561 LINE MINIMIZER BRACKET: DX 2.12041e-05 1.86331e-05 DU -0.00837448 0.00806514 DUDX -114.159 6.49508 112.556 PRESSURE: 2610 -4475.61 -112.12 -51.4381 -112.12 -4506.7 16.3798 -51.4381 16.3798 -4094.45 GPRESSURE: 2610 -4466.25 -109.957 -46.1825 -115.867 -4499.12 20.8196 -49.7262 15.5238 -4086.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 2584.6837 3612.6214 5557.3916 9.7325 -90734.2560 2254.8143 0.0000 0.0000 0.0000 -76715.0125 0.0000 -76715.0125 -76715.0125 0.0000 -4358.9195 -4350.5514 329585.6008 -4358.9195 -4350.5514 LINE MINIMIZER BRACKET: DX 1.90837e-05 2.12041e-06 DU -0.00910801 0.000733527 DUDX -114.159 -5.57442 6.49508 LINE MINIMIZER REDUCING GRADIENT FROM 5662.82 TO 5.66282 PRESSURE: 2611 -4471.23 -111.43 -50.9641 -111.43 -4503.4 16.1218 -50.9641 16.1218 -4097 GPRESSURE: 2611 -4464.37 -109.322 -45.9521 -115.053 -4496.9 20.2554 -49.0383 15.4698 -4089.07 ENERGY: 2611 2583.8505 3612.5533 5557.2835 9.7088 -90734.8850 2254.7510 0.0000 0.0000 0.0000 -76716.7380 0.0000 -76716.7380 -76716.7380 0.0000 -4357.2108 -4350.1121 329585.6008 -4357.2108 -4350.1121 PRESSURE: 2612 -4467.29 -110.743 -50.472 -110.743 -4500.63 15.9038 -50.472 15.9038 -4100.1 GPRESSURE: 2612 -4462.57 -108.695 -45.7019 -114.243 -4494.82 19.7085 -48.3394 15.4398 -4091.98 ENERGY: 2612 2583.4968 3612.6481 5557.1817 9.6929 -90735.5995 2254.7215 0.0000 0.0000 0.0000 -76717.8585 0.0000 -76717.8585 -76717.8585 0.0000 -4356.0061 -4349.7900 329585.6008 -4356.0061 -4349.7900 PRESSURE: 2613 -4460.41 -109.298 -49.4867 -109.298 -4496.37 15.4991 -49.4867 15.4991 -4107.8 GPRESSURE: 2613 -4458.94 -107.377 -45.1964 -112.554 -4490.74 18.5774 -46.9415 15.3494 -4098.09 ENERGY: 2613 2584.2300 3613.3271 5556.9970 9.6848 -90737.0734 2254.7668 0.0000 0.0000 0.0000 -76718.0677 0.0000 -76718.0677 -76718.0677 0.0000 -4354.8588 -4349.2552 329585.6008 -4354.8588 -4349.2552 PRESSURE: 2614 -4451.17 -106.487 -47.5728 -106.487 -4492.95 14.9014 -47.5728 14.9014 -4128.68 GPRESSURE: 2614 -4452.04 -104.844 -44.1977 -109.28 -4482.85 16.2945 -44.1558 15.1772 -4110.86 ENERGY: 2614 2591.4945 3616.6432 5556.7036 9.7634 -90740.2053 2255.2962 0.0000 0.0000 0.0000 -76710.3044 0.0000 -76710.3044 -76710.3044 0.0000 -4357.6038 -4348.5819 329585.6008 -4357.6038 -4348.5819 LINE MINIMIZER BRACKET: DX 0.00074746 0.00149492 DU -0.209165 7.76325 DUDX -2068.77 1541.75 8844.04 PRESSURE: 2615 -4463.2 -109.946 -49.8794 -109.946 -4497.99 15.6832 -49.8794 15.6832 -4104.36 GPRESSURE: 2615 -4460.53 -107.972 -45.3884 -113.304 -4492.48 19.0759 -47.5096 15.4129 -4095.53 ENERGY: 2615 2583.6849 3612.9602 5557.0721 9.6844 -90736.4796 2254.7304 0.0000 0.0000 0.0000 -76718.3477 0.0000 -76718.3477 -76718.3477 0.0000 -4355.1827 -4349.5094 329585.6008 -4355.1827 -4349.5094 LINE MINIMIZER BRACKET: DX 0.000431143 0.000316317 DU -0.489137 0.279971 DUDX -2068.77 11.3741 1541.75 PRESSURE: 2616 -4463.58 -110.043 -49.9431 -110.043 -4498.2 15.6883 -49.9431 15.6883 -4103.91 GPRESSURE: 2616 -4460.73 -108.061 -45.4247 -113.415 -4492.68 19.1242 -47.5958 15.3996 -4095.18 ENERGY: 2616 2583.6373 3612.9192 5557.0827 9.6848 -90736.3855 2254.7274 0.0000 0.0000 0.0000 -76718.3341 0.0000 -76718.3341 -76718.3341 0.0000 -4355.2338 -4349.5297 329585.6008 -4355.2338 -4349.5297 LINE MINIMIZER BRACKET: DX 4.31143e-05 0.000316317 DU -0.0135375 0.279971 DUDX -196.875 11.3741 1541.75 PRESSURE: 2617 -4463.23 -109.958 -49.8826 -109.958 -4498 15.6834 -49.8826 15.6834 -4104.31 GPRESSURE: 2617 -4460.54 -107.983 -45.3891 -113.317 -4492.49 19.0805 -47.5151 15.4116 -4095.48 ENERGY: 2617 2583.6799 3612.9560 5557.0731 9.6844 -90736.4657 2254.7301 0.0000 0.0000 0.0000 -76718.3422 0.0000 -76718.3422 -76718.3422 0.0000 -4355.1822 -4349.5060 329585.6008 -4355.1822 -4349.5060 LINE MINIMIZER BRACKET: DX 4.31143e-06 0.000316317 DU -0.00549498 0.279971 DUDX -9.42486 11.3741 1541.75 PRESSURE: 2618 -4463.2 -109.948 -49.8777 -109.948 -4497.99 15.6833 -49.8777 15.6833 -4104.36 GPRESSURE: 2618 -4460.53 -107.974 -45.3865 -113.306 -4492.48 19.0765 -47.5083 15.4131 -4095.52 ENERGY: 2618 2583.6844 3612.9597 5557.0722 9.6844 -90736.4782 2254.7304 0.0000 0.0000 0.0000 -76718.3471 0.0000 -76718.3471 -76718.3471 0.0000 -4355.1826 -4349.5089 329585.6008 -4355.1826 -4349.5089 LINE MINIMIZER BRACKET: DX 4.31143e-07 0.000316317 DU -0.00058229 0.279971 DUDX 9.32484 11.3741 1541.75 PRESSURE: 2619 -4463.2 -109.946 -49.8794 -109.946 -4497.99 15.6832 -49.8794 15.6832 -4104.36 GPRESSURE: 2619 -4460.53 -107.972 -45.3884 -113.304 -4492.48 19.0759 -47.5096 15.4129 -4095.53 ENERGY: 2619 2583.6849 3612.9602 5557.0721 9.6844 -90736.4796 2254.7304 0.0000 0.0000 0.0000 -76718.3477 0.0000 -76718.3477 -76718.3477 0.0000 -4355.1827 -4349.5094 329585.6008 -4355.1827 -4349.5094 LINE MINIMIZER REDUCING GRADIENT FROM 5951.33 TO 5.95133 PRESSURE: 2620 -4457.17 -109.548 -52.982 -109.548 -4497.75 16.6357 -52.982 16.6357 -4100.72 GPRESSURE: 2620 -4461.29 -107.732 -49.4531 -111.704 -4497.53 19.7014 -50.142 16.6443 -4092.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 2582.1237 3613.0463 5556.9455 9.6008 -90737.7015 2254.6590 0.0000 0.0000 0.0000 -76721.3262 0.0000 -76721.3262 -76721.3262 0.0000 -4351.8765 -4350.4004 329585.6008 -4351.8765 -4350.4004 PRESSURE: 2621 -4452.95 -109.193 -56.0095 -109.193 -4499.22 17.7087 -56.0095 17.7087 -4099 GPRESSURE: 2621 -4462.39 -107.558 -53.4467 -110.166 -4502.6 20.3285 -52.7003 17.8859 -4089.44 ENERGY: 2621 2582.3161 3613.7224 5556.8465 9.5526 -90739.0422 2254.7241 0.0000 0.0000 0.0000 -76721.8804 0.0000 -76721.8804 -76721.8804 0.0000 -4350.3877 -4351.4752 329585.6008 -4350.3877 -4351.4752 PRESSURE: 2622 -4449.3 -108.324 -62.3351 -108.324 -4507.86 20.3769 -62.3351 20.3769 -4100.92 GPRESSURE: 2622 -4464.93 -107.13 -61.638 -107.014 -4513.28 21.7688 -58.0223 20.5868 -4083.84 ENERGY: 2622 2588.0011 3616.8443 5556.7314 9.5622 -90741.9524 2255.2940 0.0000 0.0000 0.0000 -76715.5194 0.0000 -76715.5194 -76715.5194 0.0000 -4352.6916 -4354.0155 329585.6008 -4352.6916 -4354.0155 LINE MINIMIZER BRACKET: DX 0.000715312 0.00143062 DU -0.554247 6.36103 DUDX -2506.84 954.374 7970.04 PRESSURE: 2623 -4453.93 -109.27 -55.198 -109.27 -4498.64 17.4069 -55.198 17.4069 -4099.28 GPRESSURE: 2623 -4462.05 -107.58 -52.3673 -110.565 -4501.2 20.1647 -52.0174 17.5505 -4090.23 ENERGY: 2623 2582.0875 3613.4769 5556.8711 9.5624 -90738.6596 2254.6921 0.0000 0.0000 0.0000 -76721.9697 0.0000 -76721.9697 -76721.9697 0.0000 -4350.6165 -4351.1589 329585.6008 -4350.6165 -4351.1589 LINE MINIMIZER BRACKET: DX 0.000517917 0.000197396 DU -0.643523 0.0892764 DUDX -2506.84 -3.0644 954.374 LINE MINIMIZER REDUCING GRADIENT FROM 5841.62 TO 5.84162 PRESSURE: 2624 -4453.76 -110.778 -54.1402 -110.778 -4499.68 17.7409 -54.1402 17.7409 -4094.65 GPRESSURE: 2624 -4461.84 -108.547 -53.6533 -111.649 -4504.51 20.7341 -52.1301 17.9187 -4090.22 ENERGY: 2624 2582.1200 3613.3560 5556.7941 9.5275 -90741.5373 2254.7634 0.0000 0.0000 0.0000 -76724.9762 0.0000 -76724.9762 -76724.9762 0.0000 -4349.3642 -4352.1898 329585.6008 -4349.3642 -4352.1898 PRESSURE: 2625 -4455.01 -112.242 -53.191 -112.242 -4502.49 18.3059 -53.191 18.3059 -4091.83 GPRESSURE: 2625 -4461.6 -109.487 -55.0501 -112.713 -4507.92 21.3942 -52.3516 18.3831 -4090.33 ENERGY: 2625 2583.8532 3613.7727 5556.7422 9.5249 -90744.4304 2254.9720 0.0000 0.0000 0.0000 -76725.5653 0.0000 -76725.5653 -76725.5653 0.0000 -4349.7769 -4353.2832 329585.6008 -4349.7769 -4353.2832 PRESSURE: 2626 -4462.54 -115.218 -51.5661 -115.218 -4513.39 19.8531 -51.5661 19.8531 -4091.58 GPRESSURE: 2626 -4461.75 -111.496 -58.0413 -114.968 -4514.92 22.7228 -52.9805 19.3709 -4090.99 ENERGY: 2626 2592.4486 3616.2204 5556.7142 9.6163 -90750.4902 2255.8339 0.0000 0.0000 0.0000 -76719.6568 0.0000 -76719.6568 -76719.6568 0.0000 -4355.8379 -4355.8889 329585.6008 -4355.8379 -4355.8889 LINE MINIMIZER BRACKET: DX 0.000713035 0.00142607 DU -0.589109 5.90852 DUDX -2537.08 780.745 7503.71 PRESSURE: 2627 -4454.56 -111.872 -53.3996 -111.872 -4501.63 18.147 -53.3996 18.147 -4092.37 GPRESSURE: 2627 -4461.65 -109.242 -54.6909 -112.438 -4507.07 21.226 -52.2793 18.2574 -4090.31 ENERGY: 2627 2583.2756 3613.6220 5556.7525 9.5226 -90743.7239 2254.9083 0.0000 0.0000 0.0000 -76725.6429 0.0000 -76725.6429 -76725.6429 0.0000 -4349.5212 -4353.0112 329585.6008 -4349.5212 -4353.0112 LINE MINIMIZER BRACKET: DX 0.000539819 0.000173217 DU -0.666658 0.0775485 DUDX -2537.08 -26.995 780.745 PRESSURE: 2628 -4454.63 -111.906 -53.3754 -111.906 -4501.71 18.1691 -53.3754 18.1691 -4092.31 GPRESSURE: 2628 -4461.68 -109.262 -54.7239 -112.462 -4507.15 21.2496 -52.2824 18.2762 -4090.32 ENERGY: 2628 2583.3289 3613.6356 5556.7514 9.5227 -90743.8025 2254.9143 0.0000 0.0000 0.0000 -76725.6496 0.0000 -76725.6496 -76725.6496 0.0000 -4349.5518 -4353.0476 329585.6008 -4349.5518 -4353.0476 LINE MINIMIZER BRACKET: DX 1.73217e-05 0.000155895 DU -0.00668469 0.0842332 DUDX -26.995 53.7199 780.745 PRESSURE: 2629 -4454.62 -111.902 -53.3777 -111.902 -4501.7 18.1674 -53.3777 18.1674 -4092.32 GPRESSURE: 2629 -4461.67 -109.261 -54.7206 -112.46 -4507.14 21.2478 -52.2818 18.2748 -4090.31 ENERGY: 2629 2583.3235 3613.6343 5556.7515 9.5227 -90743.7928 2254.9137 0.0000 0.0000 0.0000 -76725.6471 0.0000 -76725.6471 -76725.6471 0.0000 -4349.5465 -4353.0419 329585.6008 -4349.5465 -4353.0419 LINE MINIMIZER BRACKET: DX 1.73217e-06 0.000155895 DU -0.00244119 0.0842332 DUDX 45.6573 53.7199 780.745 PRESSURE: 2630 -4454.63 -111.906 -53.3754 -111.906 -4501.71 18.1691 -53.3754 18.1691 -4092.31 GPRESSURE: 2630 -4461.68 -109.262 -54.7239 -112.462 -4507.15 21.2496 -52.2824 18.2762 -4090.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 2583.3289 3613.6356 5556.7514 9.5227 -90743.8026 2254.9143 0.0000 0.0000 0.0000 -76725.6496 0.0000 -76725.6496 -76725.6496 0.0000 -4349.5518 -4353.0476 329585.6008 -4349.5518 -4353.0476 LINE MINIMIZER REDUCING GRADIENT FROM 6034.8 TO 6.0348 PRESSURE: 2631 -4460.64 -112.651 -51.0566 -112.651 -4504.65 18.4765 -51.0566 18.4765 -4097.41 GPRESSURE: 2631 -4463.96 -110.229 -54.2193 -113 -4507.54 18.925 -50.9683 16.91 -4096.47 ENERGY: 2631 2583.6812 3613.6702 5556.6414 9.5719 -90747.2081 2255.1174 0.0000 0.0000 0.0000 -76728.5261 0.0000 -76728.5261 -76728.5261 0.0000 -4354.2320 -4355.9898 329585.6008 -4354.2320 -4355.9898 PRESSURE: 2632 -4468.33 -113.401 -48.8218 -113.401 -4509.38 18.8844 -48.8218 18.8844 -4104.37 GPRESSURE: 2632 -4466.44 -111.21 -53.7844 -113.555 -4507.98 16.5615 -49.7334 15.5211 -4102.74 ENERGY: 2632 2585.8853 3614.2962 5556.5582 9.6440 -90750.6648 2255.4591 0.0000 0.0000 0.0000 -76728.8221 0.0000 -76728.8221 -76728.8221 0.0000 -4360.6925 -4359.0538 329585.6008 -4360.6925 -4359.0538 PRESSURE: 2633 -4488.55 -115.041 -44.4354 -115.041 -4524.82 20.3332 -44.4354 20.3332 -4123.86 GPRESSURE: 2633 -4471.75 -113.35 -52.8777 -114.874 -4509.45 12.1319 -47.2412 13.0502 -4115.7 ENERGY: 2633 2595.8973 3617.3241 5556.4721 9.8579 -90757.8589 2256.5958 0.0000 0.0000 0.0000 -76721.7116 0.0000 -76721.7116 -76721.7116 0.0000 -4379.0743 -4365.6339 329585.6008 -4379.0743 -4365.6339 LINE MINIMIZER BRACKET: DX 0.000687954 0.00137591 DU -0.295932 7.11043 DUDX -2329.51 1396.54 8971.26 PRESSURE: 2634 -4465.11 -113.109 -49.6488 -113.109 -4507.36 18.7067 -49.6488 18.7067 -4101.41 GPRESSURE: 2634 -4465.39 -110.83 -53.9275 -113.335 -4507.81 17.4599 -50.1828 16.0454 -4100.25 ENERGY: 2634 2584.8237 3613.9870 5556.5868 9.6137 -90749.2918 2255.3115 0.0000 0.0000 0.0000 -76728.9690 0.0000 -76728.9690 -76728.9690 0.0000 -4357.9597 -4357.8139 329585.6008 -4357.9597 -4357.8139 LINE MINIMIZER BRACKET: DX 0.000424979 0.000262975 DU -0.442875 0.146943 DUDX -2329.51 -31.233 1396.54 PRESSURE: 2635 -4465.42 -113.132 -49.5678 -113.132 -4507.55 18.7388 -49.5678 18.7388 -4101.68 GPRESSURE: 2635 -4465.5 -110.862 -53.915 -113.351 -4507.82 17.3844 -50.1394 16.0085 -4100.48 ENERGY: 2635 2584.9177 3614.0141 5556.5838 9.6166 -90749.4264 2255.3253 0.0000 0.0000 0.0000 -76728.9690 0.0000 -76728.9690 -76728.9690 0.0000 -4358.2185 -4357.9343 329585.6008 -4358.2185 -4357.9343 LINE MINIMIZER BRACKET: DX 2.62975e-05 0.000236678 DU -9.98107e-06 0.146953 DUDX -31.233 111.416 1396.54 LINE MINIMIZER REDUCING GRADIENT FROM 6204.89 TO 6.20489 PRESSURE: 2636 -4468.54 -113.265 -53.3485 -113.265 -4511.2 19.1049 -53.3485 19.1049 -4092.78 GPRESSURE: 2636 -4465.62 -111.758 -56.9832 -113.418 -4508.05 15.5132 -52.406 15.9919 -4090.03 ENERGY: 2636 2584.3004 3613.4468 5556.4652 9.6674 -90750.6968 2255.2120 0.0000 0.0000 0.0000 -76731.6050 0.0000 -76731.6050 -76731.6050 0.0000 -4357.5084 -4354.5689 329585.6008 -4357.5084 -4354.5689 PRESSURE: 2637 -4473.35 -113.396 -57.1257 -113.396 -4517.06 19.7349 -57.1257 19.7349 -4085.85 GPRESSURE: 2637 -4465.87 -112.688 -60.0144 -113.524 -4508.64 13.7671 -54.6305 16.1151 -4079.76 ENERGY: 2637 2585.9947 3613.5321 5556.3698 9.7371 -90752.0769 2255.2455 0.0000 0.0000 0.0000 -76731.1978 0.0000 -76731.1978 -76731.1978 0.0000 -4358.7524 -4351.4234 329585.6008 -4358.7524 -4351.4234 LINE MINIMIZER BRACKET: DX 0.000667464 0.000667464 DU -2.63601 0.407264 DUDX -6204.89 -1626.42 2980.32 PRESSURE: 2638 -4470.08 -113.304 -54.7424 -113.304 -4513.08 19.2931 -54.7424 19.2931 -4090 GPRESSURE: 2638 -4465.69 -112.083 -58.1106 -113.445 -4508.23 14.8522 -53.2408 16.0089 -4086.25 ENERGY: 2638 2584.6485 3613.4024 5556.4278 9.6905 -90751.1755 2255.2066 0.0000 0.0000 0.0000 -76731.7997 0.0000 -76731.7997 -76731.7997 0.0000 -4357.7228 -4353.3881 329585.6008 -4357.7228 -4353.3881 LINE MINIMIZER BRACKET: DX 0.000242686 0.000424778 DU -0.194665 0.60193 DUDX -1626.42 44.4084 2980.32 PRESSURE: 2639 -4469.91 -113.3 -54.6048 -113.3 -4512.87 19.2645 -54.6048 19.2645 -4090.27 GPRESSURE: 2639 -4465.68 -112.05 -58 -113.442 -4508.2 14.9107 -53.1591 15.997 -4086.63 ENERGY: 2639 2584.5999 3613.4029 5556.4314 9.6881 -90751.1232 2255.2063 0.0000 0.0000 0.0000 -76731.7946 0.0000 -76731.7946 -76731.7946 0.0000 -4357.6854 -4353.5008 329585.6008 -4357.6854 -4353.5008 LINE MINIMIZER BRACKET: DX 2.42686e-05 0.000424778 DU -0.00506708 0.60193 DUDX -122.86 44.4084 2980.32 PRESSURE: 2640 -4470.07 -113.303 -54.7301 -113.303 -4513.06 19.2869 -54.7301 19.2869 -4090.03 GPRESSURE: 2640 -4465.69 -112.08 -58.1013 -113.445 -4508.23 14.8546 -53.2345 16.0045 -4086.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 2584.6435 3613.4024 5556.4282 9.6903 -90751.1724 2255.2066 0.0000 0.0000 0.0000 -76731.8015 0.0000 -76731.8015 -76731.8015 0.0000 -4357.7216 -4353.4018 329585.6008 -4357.7216 -4353.4018 LINE MINIMIZER BRACKET: DX 2.18418e-05 2.42686e-06 DU -0.00692361 0.00185654 DUDX -122.86 27.6865 44.4084 PRESSURE: 2641 -4470.06 -113.304 -54.7203 -113.304 -4513.04 19.2824 -54.7203 19.2824 -4090.06 GPRESSURE: 2641 -4465.69 -112.078 -58.094 -113.445 -4508.23 14.858 -53.2296 16.0015 -4086.32 ENERGY: 2641 2584.6390 3613.4024 5556.4285 9.6900 -90751.1684 2255.2066 0.0000 0.0000 0.0000 -76731.8019 0.0000 -76731.8019 -76731.8019 0.0000 -4357.7190 -4353.4128 329585.6008 -4357.7190 -4353.4128 LINE MINIMIZER BRACKET: DX 1.96576e-05 2.18418e-06 DU -0.0072851 0.000361485 DUDX -122.86 12.6101 27.6865 PRESSURE: 2642 -4470.05 -113.302 -54.7089 -113.302 -4513.03 19.2814 -54.7089 19.2814 -4090.08 GPRESSURE: 2642 -4465.69 -112.074 -58.0847 -113.443 -4508.22 14.8641 -53.2228 16.0016 -4086.35 ENERGY: 2642 2584.6350 3613.4024 5556.4288 9.6898 -90751.1641 2255.2065 0.0000 0.0000 0.0000 -76731.8015 0.0000 -76731.8015 -76731.8015 0.0000 -4357.7158 -4353.4218 329585.6008 -4357.7158 -4353.4218 LINE MINIMIZER BRACKET: DX 1.96576e-06 2.18418e-06 DU -0.000363652 0.000361485 DUDX -0.921253 12.6101 27.6865 LINE MINIMIZER REDUCING GRADIENT FROM 5435.43 TO 5.43543 PRESSURE: 2643 -4469.76 -114.641 -54.5821 -114.641 -4514.25 18.7121 -54.5821 18.7121 -4090.45 GPRESSURE: 2643 -4464.93 -113.707 -57.647 -115.097 -4508.79 15.2596 -52.4296 16.908 -4086.37 ENERGY: 2643 2583.7183 3612.9011 5556.3646 9.6862 -90751.3479 2255.2136 0.0000 0.0000 0.0000 -76733.4641 0.0000 -76733.4641 -76733.4641 0.0000 -4358.1545 -4353.3618 329585.6008 -4358.1545 -4353.3618 PRESSURE: 2644 -4469.89 -116.034 -54.4211 -116.034 -4515.92 18.1314 -54.4211 18.1314 -4091.18 GPRESSURE: 2644 -4464.24 -115.405 -57.168 -116.816 -4509.4 15.6161 -51.5983 17.7738 -4086.35 ENERGY: 2644 2583.2059 3612.5254 5556.3066 9.6889 -90751.5533 2255.2531 0.0000 0.0000 0.0000 -76734.5734 0.0000 -76734.5734 -76734.5734 0.0000 -4358.9964 -4353.3307 329585.6008 -4358.9964 -4353.3307 PRESSURE: 2645 -4471.22 -118.816 -54.1795 -118.816 -4520.43 17.1833 -54.1795 17.1833 -4094.01 GPRESSURE: 2645 -4462.93 -118.824 -56.2637 -120.271 -4510.59 16.4564 -49.9859 19.6338 -4086.54 ENERGY: 2645 2583.3943 3612.1506 5556.2091 9.7134 -90752.0313 2255.4332 0.0000 0.0000 0.0000 -76735.1307 0.0000 -76735.1307 -76735.1307 0.0000 -4361.8888 -4353.3513 329585.6008 -4361.8888 -4353.3513 PRESSURE: 2646 -4478.1 -124.41 -53.9664 -124.41 -4534.46 15.644 -53.9664 15.644 -4104.23 GPRESSURE: 2646 -4460.42 -125.849 -54.5829 -127.372 -4513.1 18.2332 -46.8996 23.4624 -4086.89 ENERGY: 2646 2588.6561 3612.9084 5556.0885 9.8386 -90753.0688 2256.2298 0.0000 0.0000 0.0000 -76729.3475 0.0000 -76729.3475 -76729.3475 0.0000 -4372.2616 -4353.4683 329585.6008 -4372.2616 -4353.4683 LINE MINIMIZER BRACKET: DX 0.000709621 0.00141924 DU -0.557275 5.78323 DUDX -2313.14 822.454 7189 PRESSURE: 2647 -4470.72 -118.103 -54.1939 -118.103 -4519.1 17.4384 -54.1939 17.4384 -4093.13 GPRESSURE: 2647 -4463.23 -117.946 -56.4527 -119.382 -4510.27 16.2622 -50.3528 19.1815 -4086.48 ENERGY: 2647 2583.1920 3612.1987 5556.2317 9.7047 -90751.8930 2255.3740 0.0000 0.0000 0.0000 -76735.1920 0.0000 -76735.1920 -76735.1920 0.0000 -4360.9870 -4353.3276 329585.6008 -4360.9870 -4353.3276 LINE MINIMIZER BRACKET: DX 0.000528118 0.000181504 DU -0.618597 0.0613217 DUDX -2313.14 18.477 822.454 PRESSURE: 2648 -4470.62 -117.881 -54.2203 -117.881 -4518.76 17.5034 -54.2203 17.5034 -4092.92 GPRESSURE: 2648 -4463.34 -117.675 -56.5303 -119.11 -4510.19 16.1961 -50.4822 19.039 -4086.49 ENERGY: 2648 2583.1531 3612.2188 5556.2385 9.7025 -90751.8707 2255.3584 0.0000 0.0000 0.0000 -76735.1994 0.0000 -76735.1994 -76735.1994 0.0000 -4360.7642 -4353.3421 329585.6008 -4360.7642 -4353.3421 LINE MINIMIZER BRACKET: DX 0.000475306 5.28118e-05 DU -0.625952 0.00735581 DUDX -2313.14 -215.019 18.477 PRESSURE: 2649 -4470.64 -117.951 -54.2079 -117.951 -4518.87 17.4891 -54.2079 17.4891 -4092.99 GPRESSURE: 2649 -4463.3 -117.76 -56.5018 -119.195 -4510.22 16.2214 -50.4383 19.0878 -4086.5 ENERGY: 2649 2583.1639 3612.2124 5556.2364 9.7031 -90751.8789 2255.3631 0.0000 0.0000 0.0000 -76735.1999 0.0000 -76735.1999 -76735.1999 0.0000 -4360.8325 -4353.3393 329585.6008 -4360.8325 -4353.3393 LINE MINIMIZER BRACKET: DX 1.60252e-05 3.67866e-05 DU -0.000517686 0.0078735 DUDX -215.019 -144.218 18.477 PRESSURE: 2650 -4470.65 -117.982 -54.205 -117.982 -4518.91 17.4754 -54.205 17.4754 -4093.01 GPRESSURE: 2650 -4463.28 -117.797 -56.4917 -119.233 -4510.22 16.2263 -50.4209 19.103 -4086.49 TIMING: 2650 CPU: 26.3689, 0.00953584/step Wall: 26.3689, 0.00953584/step, 0.00357594 hours remaining, 3652.347656 MB of memory 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 2583.1692 3612.2095 5556.2355 9.7034 -90751.8755 2255.3652 0.0000 0.0000 0.0000 -76735.1926 0.0000 -76735.1926 -76735.1926 0.0000 -4360.8560 -4353.3298 329585.6008 -4360.8560 -4353.3298 LINE MINIMIZER BRACKET: DX 1.60252e-05 7.40445e-06 DU -0.000517686 0.00732977 DUDX -215.019 -144.218 -111.489 PRESSURE: 2651 -4470.64 -117.951 -54.2079 -117.951 -4518.87 17.4891 -54.2079 17.4891 -4092.99 GPRESSURE: 2651 -4463.3 -117.76 -56.5018 -119.195 -4510.22 16.2214 -50.4383 19.0878 -4086.5 ENERGY: 2651 2583.1639 3612.2124 5556.2364 9.7031 -90751.8789 2255.3631 0.0000 0.0000 0.0000 -76735.1999 0.0000 -76735.1999 -76735.1999 0.0000 -4360.8325 -4353.3393 329585.6008 -4360.8325 -4353.3393 LINE MINIMIZER REDUCING GRADIENT FROM 5764.05 TO 5.76405 PRESSURE: 2652 -4472.44 -115.286 -57.224 -115.286 -4521.17 17.7877 -57.224 17.7877 -4100.21 GPRESSURE: 2652 -4463.15 -114.532 -60.9511 -115.746 -4510.93 19.1849 -54.4397 21.7296 -4092.34 ENERGY: 2652 2582.9629 3611.9027 5556.1094 9.6560 -90754.3697 2255.7496 0.0000 0.0000 0.0000 -76737.9891 0.0000 -76737.9891 -76737.9891 0.0000 -4364.6041 -4355.4718 329585.6008 -4364.6041 -4355.4718 PRESSURE: 2653 -4475.65 -112.538 -60.1993 -112.538 -4525.1 18.3216 -60.1993 18.3216 -4109.28 GPRESSURE: 2653 -4463.04 -111.283 -65.3137 -112.265 -4511.59 22.2813 -58.3434 24.5004 -4098.46 ENERGY: 2653 2584.3515 3612.1690 5556.0131 9.6441 -90756.9224 2256.2755 0.0000 0.0000 0.0000 -76738.4693 0.0000 -76738.4693 -76738.4693 0.0000 -4370.0073 -4357.6985 329585.6008 -4370.0073 -4357.6985 PRESSURE: 2654 -4486.79 -107.001 -66.5907 -107.001 -4538.3 19.6782 -66.5907 19.6782 -4132.28 GPRESSURE: 2654 -4463.47 -104.957 -74.2872 -105.47 -4513.1 28.5605 -66.4164 30.1329 -4110.97 ENERGY: 2654 2591.9527 3614.4283 5555.9120 9.7255 -90762.3120 2257.7828 0.0000 0.0000 0.0000 -76732.5107 0.0000 -76732.5107 -76732.5107 0.0000 -4385.7928 -4362.5120 329585.6008 -4385.7928 -4362.5120 LINE MINIMIZER BRACKET: DX 0.000684881 0.00136976 DU -0.480183 5.95859 DUDX -2438.87 906.433 7721.73 PRESSURE: 2655 -4474.55 -113.329 -59.3646 -113.329 -4523.79 18.1498 -59.3646 18.1498 -4106.54 GPRESSURE: 2655 -4463.01 -112.208 -64.0921 -113.257 -4511.39 21.3981 -57.2539 23.7045 -4096.72 ENERGY: 2655 2583.7986 3612.0356 5556.0371 9.6439 -90756.1755 2256.1126 0.0000 0.0000 0.0000 -76738.5476 0.0000 -76738.5476 -76738.5476 0.0000 -4368.2947 -4357.0378 329585.6008 -4368.2947 -4357.0378 LINE MINIMIZER BRACKET: DX 0.000491793 0.000193088 DU -0.558486 0.078303 DUDX -2438.87 -39.8691 906.433 PRESSURE: 2656 -4474.64 -113.25 -59.4513 -113.25 -4523.91 18.1621 -59.4513 18.1621 -4106.8 GPRESSURE: 2656 -4463 -112.116 -64.2183 -113.158 -4511.4 21.4822 -57.3661 23.7796 -4096.88 ENERGY: 2656 2583.8482 3612.0469 5556.0346 9.6438 -90756.2417 2256.1284 0.0000 0.0000 0.0000 -76738.5398 0.0000 -76738.5398 -76738.5398 0.0000 -4368.4505 -4357.0937 329585.6008 -4368.4505 -4357.0937 LINE MINIMIZER BRACKET: DX 0.000491793 1.93088e-05 DU -0.558486 0.00775859 DUDX -2438.87 -39.8691 54.6019 PRESSURE: 2657 -4474.56 -113.321 -59.3722 -113.321 -4523.82 18.1514 -59.3722 18.1514 -4106.58 GPRESSURE: 2657 -4463.02 -112.198 -64.1042 -113.246 -4511.4 21.4068 -57.264 23.7123 -4096.74 ENERGY: 2657 2583.8035 3612.0367 5556.0369 9.6439 -90756.1891 2256.1142 0.0000 0.0000 0.0000 -76738.5539 0.0000 -76738.5539 -76738.5539 0.0000 -4368.3184 -4357.0515 329585.6008 -4368.3184 -4357.0515 LINE MINIMIZER BRACKET: DX 1.93088e-06 1.7378e-05 DU -0.00634635 0.0141049 DUDX -39.8691 -30.4259 54.6019 PRESSURE: 2658 -4474.58 -113.314 -59.3787 -113.314 -4523.83 18.1519 -59.3787 18.1519 -4106.6 GPRESSURE: 2658 -4463.02 -112.19 -64.114 -113.238 -4511.4 21.4136 -57.273 23.7184 -4096.76 ENERGY: 2658 2583.8080 3612.0377 5556.0367 9.6438 -90756.1962 2256.1156 0.0000 0.0000 0.0000 -76738.5544 0.0000 -76738.5544 -76738.5544 0.0000 -4368.3337 -4357.0578 329585.6008 -4368.3337 -4357.0578 LINE MINIMIZER BRACKET: DX 1.7378e-06 1.56402e-05 DU -0.000464977 0.0145699 DUDX -30.4259 -21.9187 54.6019 PRESSURE: 2659 -4474.58 -113.309 -59.3849 -113.309 -4523.83 18.1524 -59.3849 18.1524 -4106.62 GPRESSURE: 2659 -4463.01 -112.184 -64.1238 -113.231 -4511.4 21.4202 -57.2815 23.7241 -4096.76 ENERGY: 2659 2583.8119 3612.0386 5556.0365 9.6438 -90756.1985 2256.1169 0.0000 0.0000 0.0000 -76738.5508 0.0000 -76738.5508 -76738.5508 0.0000 -4368.3427 -4357.0588 329585.6008 -4368.3427 -4357.0588 LINE MINIMIZER BRACKET: DX 1.7378e-06 1.56402e-06 DU -0.000464977 0.00364497 DUDX -30.4259 -21.9187 -14.2617 PRESSURE: 2660 -4474.58 -113.314 -59.3787 -113.314 -4523.83 18.1519 -59.3787 18.1519 -4106.6 GPRESSURE: 2660 -4463.02 -112.19 -64.114 -113.238 -4511.4 21.4136 -57.273 23.7184 -4096.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 2583.8080 3612.0377 5556.0367 9.6438 -90756.1962 2256.1156 0.0000 0.0000 0.0000 -76738.5544 0.0000 -76738.5544 -76738.5544 0.0000 -4368.3337 -4357.0578 329585.6008 -4368.3337 -4357.0578 LINE MINIMIZER REDUCING GRADIENT FROM 5741.11 TO 5.74111 PRESSURE: 2661 -4472.12 -114.986 -63.0568 -114.986 -4528.1 18.198 -63.0568 18.198 -4103.68 GPRESSURE: 2661 -4462.69 -112.794 -67.8506 -113.02 -4516.83 20.7023 -60.7045 23.1452 -4092.01 ENERGY: 2661 2584.7584 3611.9870 5555.9973 9.5705 -90760.2965 2256.8214 0.0000 0.0000 0.0000 -76741.1620 0.0000 -76741.1620 -76741.1620 0.0000 -4367.9663 -4357.1739 329585.6008 -4367.9663 -4357.1739 PRESSURE: 2662 -4470.99 -116.631 -66.7764 -116.631 -4534.17 18.4388 -66.7764 18.4388 -4102.57 GPRESSURE: 2662 -4462.32 -113.443 -71.5761 -112.842 -4522.28 20.1149 -64.1289 22.6757 -4087.47 ENERGY: 2662 2587.4747 3612.4884 5555.9893 9.5181 -90764.4399 2257.6859 0.0000 0.0000 0.0000 -76741.2836 0.0000 -76741.2836 -76741.2836 0.0000 -4369.2417 -4357.3536 329585.6008 -4369.2417 -4357.3536 PRESSURE: 2663 -4473.32 -119.673 -74.3704 -119.673 -4552.06 19.1493 -74.3704 19.1493 -4105.86 GPRESSURE: 2663 -4462.04 -114.752 -79.0138 -112.507 -4533.57 19.0594 -70.9704 21.8487 -4079.16 ENERGY: 2663 2598.2731 3615.1441 5556.0632 9.4755 -90773.1895 2259.9292 0.0000 0.0000 0.0000 -76734.3044 0.0000 -76734.3044 -76734.3044 0.0000 -4377.0796 -4358.2526 329585.6008 -4377.0796 -4358.2526 LINE MINIMIZER BRACKET: DX 0.000670064 0.00134013 DU -0.121646 6.9792 DUDX -2114.77 1533.41 8969.46 PRESSURE: 2664 -4471.37 -115.905 -65.11 -115.905 -4531.25 18.3456 -65.11 18.3456 -4102.91 GPRESSURE: 2664 -4462.53 -113.153 -69.9117 -112.922 -4519.85 20.399 -62.603 22.909 -4089.53 ENERGY: 2664 2586.0414 3612.1960 5555.9890 9.5389 -90762.6157 2257.2792 0.0000 0.0000 0.0000 -76741.5711 0.0000 -76741.5711 -76741.5711 0.0000 -4368.5083 -4357.3048 329585.6008 -4368.5083 -4357.3048 LINE MINIMIZER BRACKET: DX 0.000370499 0.000299566 DU -0.409132 0.287485 DUDX -2114.77 -101.431 1533.41 PRESSURE: 2665 -4471.31 -115.971 -65.2765 -115.971 -4531.51 18.3515 -65.2765 18.3515 -4102.84 GPRESSURE: 2665 -4462.5 -113.174 -70.078 -112.907 -4520.08 20.3677 -62.7555 22.8828 -4089.31 ENERGY: 2665 2586.1687 3612.2203 5555.9888 9.5366 -90762.7867 2257.3184 0.0000 0.0000 0.0000 -76741.5538 0.0000 -76741.5538 -76741.5538 0.0000 -4368.5540 -4357.2962 329585.6008 -4368.5540 -4357.2962 LINE MINIMIZER BRACKET: DX 0.000370499 2.99566e-05 DU -0.409132 0.0172958 DUDX -2114.77 -101.431 61.6498 PRESSURE: 2666 -4471.37 -115.912 -65.1204 -115.912 -4531.28 18.3443 -65.1204 18.3443 -4102.9 GPRESSURE: 2666 -4462.53 -113.156 -69.9222 -112.921 -4519.88 20.3939 -62.6125 22.9052 -4089.51 ENERGY: 2666 2586.0539 3612.1984 5555.9890 9.5387 -90762.6353 2257.2831 0.0000 0.0000 0.0000 -76741.5721 0.0000 -76741.5721 -76741.5721 0.0000 -4368.5157 -4357.3072 329585.6008 -4368.5157 -4357.3072 LINE MINIMIZER BRACKET: DX 2.99566e-06 2.69609e-05 DU -0.00099994 0.0182957 DUDX -101.431 -85.1331 61.6498 PRESSURE: 2667 -4471.36 -115.922 -65.1323 -115.922 -4531.3 18.3393 -65.1323 18.3393 -4102.89 GPRESSURE: 2667 -4462.52 -113.162 -69.9338 -112.924 -4519.91 20.3856 -62.6232 22.8973 -4089.48 ENERGY: 2667 2586.0653 3612.2005 5555.9890 9.5385 -90762.6495 2257.2867 0.0000 0.0000 0.0000 -76741.5696 0.0000 -76741.5696 -76741.5696 0.0000 -4368.5183 -4357.3049 329585.6008 -4368.5183 -4357.3049 LINE MINIMIZER BRACKET: DX 2.99566e-06 2.69609e-06 DU -0.00099994 0.00253378 DUDX -101.431 -85.1331 -70.4453 PRESSURE: 2668 -4471.37 -115.912 -65.1204 -115.912 -4531.28 18.3443 -65.1204 18.3443 -4102.9 GPRESSURE: 2668 -4462.53 -113.156 -69.9222 -112.921 -4519.88 20.3939 -62.6125 22.9052 -4089.51 ENERGY: 2668 2586.0539 3612.1984 5555.9890 9.5387 -90762.6353 2257.2831 0.0000 0.0000 0.0000 -76741.5721 0.0000 -76741.5721 -76741.5721 0.0000 -4368.5157 -4357.3072 329585.6008 -4368.5157 -4357.3072 LINE MINIMIZER REDUCING GRADIENT FROM 5461.02 TO 5.46102 PRESSURE: 2669 -4463.92 -118.4 -64.4643 -118.4 -4522.08 19.1822 -64.4643 19.1822 -4103.74 GPRESSURE: 2669 -4461.9 -116.273 -67.9007 -115.213 -4516.96 20.0906 -60.4026 22.9842 -4092.32 ENERGY: 2669 2585.2323 3612.1752 5555.9635 9.4627 -90764.9302 2257.8647 0.0000 0.0000 0.0000 -76744.2318 0.0000 -76744.2318 -76744.2318 0.0000 -4363.2451 -4357.0580 329585.6008 -4363.2451 -4357.0580 PRESSURE: 2670 -4457.85 -120.728 -63.8355 -120.728 -4514.58 20.1067 -63.8355 20.1067 -4106.26 GPRESSURE: 2670 -4461.33 -119.33 -65.8568 -117.442 -4514.08 19.8024 -58.1672 23.0827 -4095.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 2585.8727 3612.6730 5555.9588 9.4072 -90767.3178 2258.6020 0.0000 0.0000 0.0000 -76744.8042 0.0000 -76744.8042 -76744.8042 0.0000 -4359.5621 -4356.9000 329585.6008 -4359.5621 -4356.9000 PRESSURE: 2671 -4449.88 -125.245 -62.8583 -125.245 -4505.16 22.3394 -62.8583 22.3394 -4115.86 GPRESSURE: 2671 -4460.44 -125.671 -61.8977 -122.115 -4508.81 19.5392 -53.804 23.5681 -4101.39 ENERGY: 2671 2591.5803 3615.2298 5556.0116 9.3572 -90772.4029 2260.5769 0.0000 0.0000 0.0000 -76739.6471 0.0000 -76739.6471 -76739.6471 0.0000 -4356.9684 -4356.8780 329585.6008 -4356.9684 -4356.8780 LINE MINIMIZER BRACKET: DX 0.000681227 0.00136245 DU -0.572378 5.15711 DUDX -2398.27 678.894 6937.97 PRESSURE: 2672 -4459.1 -120.249 -63.9736 -120.249 -4516.1 19.901 -63.9736 19.901 -4105.58 GPRESSURE: 2672 -4461.46 -118.68 -66.3135 -116.974 -4514.72 19.8707 -58.6686 23.0667 -4094.64 ENERGY: 2672 2585.6025 3612.5166 5555.9580 9.4178 -90766.7875 2258.4233 0.0000 0.0000 0.0000 -76744.8692 0.0000 -76744.8692 -76744.8692 0.0000 -4360.2608 -4356.9402 329585.6008 -4360.2608 -4356.9402 LINE MINIMIZER BRACKET: DX 0.000529006 0.000152221 DU -0.637366 0.064988 DUDX -2398.27 -10.7266 678.894 PRESSURE: 2673 -4458.97 -120.289 -63.9638 -120.289 -4515.95 19.9172 -63.9638 19.9172 -4105.65 GPRESSURE: 2673 -4461.44 -118.738 -66.2713 -117.013 -4514.66 19.8598 -58.6226 23.0637 -4094.71 ENERGY: 2673 2585.6263 3612.5310 5555.9580 9.4167 -90766.8428 2258.4408 0.0000 0.0000 0.0000 -76744.8699 0.0000 -76744.8699 -76744.8699 0.0000 -4360.1903 -4356.9386 329585.6008 -4360.1903 -4356.9386 LINE MINIMIZER BRACKET: DX 1.52221e-05 0.000136999 DU -0.000704198 0.0656922 DUDX -10.7266 58.2209 678.894 PRESSURE: 2674 -4459.01 -120.276 -63.9688 -120.276 -4515.99 19.9096 -63.9688 19.9096 -4105.63 GPRESSURE: 2674 -4461.45 -118.72 -66.2855 -117.001 -4514.68 19.8598 -58.6378 23.0616 -4094.7 ENERGY: 2674 2585.6196 3612.5270 5555.9580 9.4170 -90766.8285 2258.4359 0.0000 0.0000 0.0000 -76744.8709 0.0000 -76744.8709 -76744.8709 0.0000 -4360.2112 -4356.9404 329585.6008 -4360.2112 -4356.9404 LINE MINIMIZER BRACKET: DX 1.0981e-05 4.24111e-06 DU -0.00174113 0.00103693 DUDX -10.7266 39.0085 58.2209 PRESSURE: 2675 -4459.02 -120.273 -63.9697 -120.273 -4516 19.9066 -63.9697 19.9066 -4105.63 GPRESSURE: 2675 -4461.45 -118.716 -66.2886 -116.998 -4514.68 19.8585 -58.6412 23.06 -4094.69 ENERGY: 2675 2585.6179 3612.5259 5555.9580 9.4171 -90766.8234 2258.4347 0.0000 0.0000 0.0000 -76744.8698 0.0000 -76744.8698 -76744.8698 0.0000 -4360.2150 -4356.9392 329585.6008 -4360.2150 -4356.9392 LINE MINIMIZER BRACKET: DX 1.0981e-06 4.24111e-06 DU -0.00111488 0.00103693 DUDX 34.0406 39.0085 58.2209 PRESSURE: 2676 -4459.01 -120.276 -63.9688 -120.276 -4515.99 19.9096 -63.9688 19.9096 -4105.63 GPRESSURE: 2676 -4461.45 -118.72 -66.2855 -117.001 -4514.68 19.8598 -58.6378 23.0616 -4094.7 ENERGY: 2676 2585.6196 3612.5270 5555.9580 9.4170 -90766.8285 2258.4359 0.0000 0.0000 0.0000 -76744.8710 0.0000 -76744.8710 -76744.8710 0.0000 -4360.2112 -4356.9404 329585.6008 -4360.2112 -4356.9404 LINE MINIMIZER REDUCING GRADIENT FROM 5911.03 TO 5.91103 PRESSURE: 2677 -4447.79 -117.028 -62.5349 -117.028 -4504.62 22.1119 -62.5349 22.1119 -4095.69 GPRESSURE: 2677 -4454.77 -116.792 -63.8089 -115.153 -4510.25 23.1567 -56.9863 25.9267 -4092.28 ENERGY: 2677 2584.0467 3612.5093 5555.9010 9.3948 -90768.1734 2258.8784 0.0000 0.0000 0.0000 -76747.4431 0.0000 -76747.4431 -76747.4431 0.0000 -4349.3697 -4352.4325 329585.6008 -4349.3697 -4352.4325 PRESSURE: 2678 -4438.21 -113.826 -61.1818 -113.826 -4495.2 24.3338 -61.1818 24.3338 -4087.56 GPRESSURE: 2678 -4448.27 -115.029 -61.348 -113.469 -4505.92 26.4413 -55.3641 28.7653 -4090.05 ENERGY: 2678 2584.1532 3613.0366 5555.8742 9.4181 -90769.6398 2259.4927 0.0000 0.0000 0.0000 -76747.6649 0.0000 -76747.6649 -76747.6649 0.0000 -4340.3198 -4348.0808 329585.6008 -4340.3198 -4348.0808 PRESSURE: 2679 -4423.61 -107.071 -58.3926 -107.071 -4481.98 28.7231 -58.3926 28.7231 -4076.38 GPRESSURE: 2679 -4435.5 -111.576 -56.1992 -110.171 -4497.31 32.9951 -51.8569 34.4125 -4085.91 ENERGY: 2679 2589.4654 3615.7290 5555.9107 9.5997 -90772.7323 2261.2745 0.0000 0.0000 0.0000 -76740.7528 0.0000 -76740.7528 -76740.7528 0.0000 -4327.3244 -4339.5732 329585.6008 -4327.3244 -4339.5732 LINE MINIMIZER BRACKET: DX 0.000638749 0.0012775 DU -0.221804 6.9121 DUDX -2199.7 1534.53 9155.39 PRESSURE: 2680 -4441.94 -115.138 -61.7374 -115.138 -4498.77 23.4365 -61.7374 23.4365 -4090.62 GPRESSURE: 2680 -4450.92 -115.741 -62.3619 -114.147 -4507.63 25.1151 -56.0336 27.62 -4090.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 2583.9065 3612.7558 5555.8815 9.4032 -90769.0115 2259.2209 0.0000 0.0000 0.0000 -76747.8436 0.0000 -76747.8436 -76747.8436 0.0000 -4343.7753 -4349.8169 329585.6008 -4343.7753 -4349.8169 LINE MINIMIZER BRACKET: DX 0.000378309 0.00026044 DU -0.400442 0.178639 DUDX -2199.7 7.76688 1534.53 PRESSURE: 2681 -4442.49 -115.316 -61.8056 -115.316 -4499.3 23.3218 -61.8056 23.3218 -4091.09 GPRESSURE: 2681 -4451.29 -115.834 -62.4958 -114.235 -4507.87 24.9381 -56.1183 27.4679 -4091.03 ENERGY: 2681 2583.8940 3612.7225 5555.8830 9.4016 -90768.9154 2259.1839 0.0000 0.0000 0.0000 -76747.8303 0.0000 -76747.8303 -76747.8303 0.0000 -4344.2943 -4350.0634 329585.6008 -4344.2943 -4350.0634 LINE MINIMIZER BRACKET: DX 3.78309e-05 0.00026044 DU -0.0132321 0.178639 DUDX -213.486 7.76688 1534.53 PRESSURE: 2682 -4442 -115.154 -61.74 -115.154 -4498.82 23.4235 -61.74 23.4235 -4090.67 GPRESSURE: 2682 -4450.96 -115.748 -62.3707 -114.154 -4507.65 25.0956 -56.0381 27.6033 -4090.91 ENERGY: 2682 2583.9050 3612.7523 5555.8817 9.4030 -90769.0027 2259.2172 0.0000 0.0000 0.0000 -76747.8435 0.0000 -76747.8435 -76747.8435 0.0000 -4343.8280 -4349.8426 329585.6008 -4343.8280 -4349.8426 LINE MINIMIZER BRACKET: DX 3.78309e-06 0.00026044 DU -0.000119066 0.178639 DUDX -14.3945 7.76688 1534.53 PRESSURE: 2683 -4441.95 -115.139 -61.7382 -115.139 -4498.77 23.4352 -61.7382 23.4352 -4090.62 GPRESSURE: 2683 -4450.93 -115.742 -62.3634 -114.148 -4507.63 25.1132 -56.0346 27.6183 -4090.9 ENERGY: 2683 2583.9064 3612.7554 5555.8815 9.4032 -90769.0106 2259.2206 0.0000 0.0000 0.0000 -76747.8436 0.0000 -76747.8436 -76747.8436 0.0000 -4343.7806 -4349.8195 329585.6008 -4343.7806 -4349.8195 LINE MINIMIZER BRACKET: DX 3.78309e-07 0.00026044 DU -1.16955e-06 0.178639 DUDX 5.55401 7.76688 1534.53 PRESSURE: 2684 -4441.94 -115.138 -61.7374 -115.138 -4498.77 23.4366 -61.7374 23.4366 -4090.62 GPRESSURE: 2684 -4450.92 -115.741 -62.3619 -114.147 -4507.63 25.1151 -56.0336 27.62 -4090.9 ENERGY: 2684 2583.9065 3612.7558 5555.8815 9.4032 -90769.0115 2259.2209 0.0000 0.0000 0.0000 -76747.8436 0.0000 -76747.8436 -76747.8436 0.0000 -4343.7753 -4349.8169 329585.6008 -4343.7753 -4349.8169 LINE MINIMIZER REDUCING GRADIENT FROM 5229.32 TO 5.22932 PRESSURE: 2685 -4443.8 -115.566 -60.4353 -115.566 -4499.38 21.9642 -60.4353 21.9642 -4089.03 GPRESSURE: 2685 -4452.16 -115.828 -61.1284 -114.635 -4508.01 24.4353 -55.8868 25.9456 -4090.12 ENERGY: 2685 2583.3651 3612.9912 5555.7511 9.4458 -90771.7040 2259.7639 0.0000 0.0000 0.0000 -76750.3869 0.0000 -76750.3869 -76750.3869 0.0000 -4344.0684 -4350.0991 329585.6008 -4344.0684 -4350.0991 PRESSURE: 2686 -4446.9 -116.057 -59.0809 -116.057 -4501.72 20.5627 -59.0809 20.5627 -4088.88 GPRESSURE: 2686 -4453.36 -116.087 -59.8157 -115.294 -4508.44 23.8166 -55.6559 24.3242 -4089.36 ENERGY: 2686 2584.2315 3613.6690 5555.6372 9.5088 -90774.4337 2260.4621 0.0000 0.0000 0.0000 -76750.9251 0.0000 -76750.9251 -76750.9251 0.0000 -4345.8314 -4350.3855 329585.6008 -4345.8314 -4350.3855 PRESSURE: 2687 -4457.07 -116.38 -56.3589 -116.38 -4511.83 17.8478 -56.3589 17.8478 -4093 GPRESSURE: 2687 -4455.81 -116.297 -57.1025 -116.301 -4509.69 22.7505 -55.09 21.2363 -4088.01 ENERGY: 2687 2590.2259 3616.3551 5555.4592 9.6960 -90780.1967 2262.3561 0.0000 0.0000 0.0000 -76746.1044 0.0000 -76746.1044 -76746.1044 0.0000 -4353.9652 -4351.1683 329585.6008 -4353.9652 -4351.1683 LINE MINIMIZER BRACKET: DX 0.000673621 0.00134724 DU -0.538166 4.82064 DUDX -2335.03 574.33 6501.63 PRESSURE: 2688 -4446.19 -115.966 -59.3587 -115.966 -4501.08 20.8583 -59.3587 20.8583 -4088.75 GPRESSURE: 2688 -4453.15 -116.037 -60.0871 -115.159 -4508.34 23.9499 -55.7024 24.6652 -4089.48 ENERGY: 2688 2583.9337 3613.4906 5555.6597 9.4939 -90773.8583 2260.3029 0.0000 0.0000 0.0000 -76750.9775 0.0000 -76750.9775 -76750.9775 0.0000 -4345.3397 -4350.3229 329585.6008 -4345.3397 -4350.3229 LINE MINIMIZER BRACKET: DX 0.000532757 0.000140864 DU -0.590579 0.0524132 DUDX -2335.03 -36.2479 574.33 PRESSURE: 2689 -4446.25 -115.978 -59.3242 -115.978 -4501.14 20.8332 -59.3242 20.8332 -4088.76 GPRESSURE: 2689 -4453.17 -116.044 -60.0534 -115.174 -4508.35 23.9415 -55.6919 24.6356 -4089.46 ENERGY: 2689 2583.9607 3613.5076 5555.6574 9.4954 -90773.9131 2260.3185 0.0000 0.0000 0.0000 -76750.9735 0.0000 -76750.9735 -76750.9735 0.0000 -4345.3829 -4350.3259 329585.6008 -4345.3829 -4350.3259 LINE MINIMIZER BRACKET: DX 0.000532757 1.40864e-05 DU -0.590579 0.00396242 DUDX -2335.03 -36.2479 24.8189 PRESSURE: 2690 -4446.2 -115.967 -59.3551 -115.967 -4501.08 20.8548 -59.3551 20.8548 -4088.75 GPRESSURE: 2690 -4453.15 -116.037 -60.0835 -115.16 -4508.34 23.9481 -55.7014 24.6613 -4089.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 2583.9364 3613.4923 5555.6594 9.4941 -90773.8636 2260.3044 0.0000 0.0000 0.0000 -76750.9769 0.0000 -76750.9769 -76750.9769 0.0000 -4345.3438 -4350.3229 329585.6008 -4345.3438 -4350.3229 LINE MINIMIZER BRACKET: DX 0.000532757 1.40864e-06 DU -0.590579 0.000575539 DUDX -2335.03 -36.2479 -30.142 PRESSURE: 2691 -4446.19 -115.966 -59.3587 -115.966 -4501.08 20.8583 -59.3587 20.8583 -4088.75 GPRESSURE: 2691 -4453.15 -116.037 -60.0871 -115.159 -4508.34 23.9499 -55.7024 24.6652 -4089.48 ENERGY: 2691 2583.9337 3613.4906 5555.6597 9.4939 -90773.8583 2260.3029 0.0000 0.0000 0.0000 -76750.9775 0.0000 -76750.9775 -76750.9775 0.0000 -4345.3397 -4350.3229 329585.6008 -4345.3397 -4350.3229 LINE MINIMIZER REDUCING GRADIENT FROM 5550.27 TO 5.55027 PRESSURE: 2692 -4451.39 -114.613 -59.2528 -114.613 -4511.92 22.9441 -59.2528 22.9441 -4095.06 GPRESSURE: 2692 -4454.37 -113.625 -60.154 -112.959 -4512.38 24.9491 -56.6755 24.9099 -4090.37 ENERGY: 2692 2584.1925 3613.7390 5555.4878 9.5385 -90777.4139 2260.9957 0.0000 0.0000 0.0000 -76753.4604 0.0000 -76753.4604 -76753.4604 0.0000 -4352.7894 -4352.3723 329585.6008 -4352.7894 -4352.3723 PRESSURE: 2693 -4458.17 -113.127 -59.3027 -113.127 -4524.68 25.0931 -59.3027 25.0931 -4102.92 GPRESSURE: 2693 -4455.83 -111.223 -60.3254 -110.761 -4516.62 26.0089 -57.7457 25.2041 -4091.36 ENERGY: 2693 2585.8460 3614.4770 5555.3364 9.6027 -90781.1474 2261.8536 0.0000 0.0000 0.0000 -76754.0317 0.0000 -76754.0317 -76754.0317 0.0000 -4361.9230 -4354.6058 329585.6008 -4361.9230 -4354.6058 PRESSURE: 2694 -4475.82 -109.475 -59.6169 -109.475 -4555.55 29.3582 -59.6169 29.3582 -4123.58 GPRESSURE: 2694 -4458.82 -106.223 -60.7834 -106.14 -4525.27 28.1886 -59.9682 25.8094 -4093.95 ENERGY: 2694 2593.3986 3617.4258 5555.0949 9.7908 -90788.9483 2264.1000 0.0000 0.0000 0.0000 -76749.1383 0.0000 -76749.1383 -76749.1383 0.0000 -4384.9818 -4359.3467 329585.6008 -4384.9818 -4359.3467 LINE MINIMIZER BRACKET: DX 0.0006461 0.0012922 DU -0.571307 4.89342 DUDX -2472.59 630.731 6986.71 PRESSURE: 2695 -4456.68 -113.462 -59.2728 -113.462 -4521.88 24.6496 -59.2728 24.6496 -4101.21 GPRESSURE: 2695 -4455.56 -111.736 -60.2753 -111.23 -4515.73 25.7917 -57.5077 25.1469 -4091.2 ENERGY: 2695 2585.3864 3614.2830 5555.3662 9.5877 -90780.3889 2261.6610 0.0000 0.0000 0.0000 -76754.1046 0.0000 -76754.1046 -76754.1046 0.0000 -4359.9222 -4354.1644 329585.6008 -4359.9222 -4354.1644 LINE MINIMIZER BRACKET: DX 0.000511604 0.000134496 DU -0.644213 0.0729057 DUDX -2472.59 -18.1837 630.731 PRESSURE: 2696 -4456.83 -113.42 -59.2723 -113.42 -4522.15 24.7048 -59.2723 24.7048 -4101.39 GPRESSURE: 2696 -4455.59 -111.677 -60.2773 -111.175 -4515.82 25.8248 -57.5274 25.1637 -4091.23 ENERGY: 2696 2585.4296 3614.3014 5555.3632 9.5892 -90780.4683 2261.6799 0.0000 0.0000 0.0000 -76754.1050 0.0000 -76754.1050 -76754.1050 0.0000 -4360.1237 -4354.2128 329585.6008 -4360.1237 -4354.2128 LINE MINIMIZER BRACKET: DX 1.34496e-05 0.000121047 DU -0.000384911 0.0732906 DUDX -18.1837 46.62 630.731 PRESSURE: 2697 -4456.79 -113.438 -59.2671 -113.438 -4522.07 24.6868 -59.2671 24.6868 -4101.34 GPRESSURE: 2697 -4455.58 -111.7 -60.2715 -111.197 -4515.79 25.8137 -57.5161 25.1572 -4091.22 ENERGY: 2697 2585.4161 3614.2957 5555.3641 9.5887 -90780.4459 2261.6741 0.0000 0.0000 0.0000 -76754.1072 0.0000 -76754.1072 -76754.1072 0.0000 -4360.0638 -4354.2006 329585.6008 -4360.0638 -4354.2006 LINE MINIMIZER BRACKET: DX 9.28275e-06 4.16688e-06 DU -0.00257408 0.00218917 DUDX -18.1837 26.5662 46.62 PRESSURE: 2698 -4456.78 -113.442 -59.268 -113.442 -4522.05 24.6798 -59.268 24.6798 -4101.33 GPRESSURE: 2698 -4455.58 -111.705 -60.2725 -111.202 -4515.79 25.8081 -57.5156 25.1529 -4091.23 ENERGY: 2698 2585.4131 3614.2944 5555.3643 9.5886 -90780.4436 2261.6728 0.0000 0.0000 0.0000 -76754.1104 0.0000 -76754.1104 -76754.1104 0.0000 -4360.0536 -4354.2010 329585.6008 -4360.0536 -4354.2010 LINE MINIMIZER BRACKET: DX 8.35447e-06 9.28275e-07 DU -0.00575685 0.00318277 DUDX -18.1837 22.0723 26.5662 PRESSURE: 2699 -4456.77 -113.446 -59.2713 -113.446 -4522.04 24.6781 -59.2713 24.6781 -4101.31 GPRESSURE: 2699 -4455.58 -111.711 -60.2755 -111.207 -4515.79 25.8079 -57.5179 25.1538 -4091.22 ENERGY: 2699 2585.4105 3614.2933 5555.3645 9.5885 -90780.4376 2261.6716 0.0000 0.0000 0.0000 -76754.1093 0.0000 -76754.1093 -76754.1093 0.0000 -4360.0399 -4354.1968 329585.6008 -4360.0399 -4354.1968 LINE MINIMIZER BRACKET: DX 8.35447e-07 9.28275e-07 DU -0.00109087 0.00318277 DUDX 18.0456 22.0723 26.5662 PRESSURE: 2700 -4456.78 -113.442 -59.268 -113.442 -4522.05 24.6798 -59.268 24.6798 -4101.33 GPRESSURE: 2700 -4455.58 -111.705 -60.2725 -111.202 -4515.79 25.8081 -57.5156 25.1529 -4091.23 TIMING: 2700 CPU: 26.8467, 0.00955616/step Wall: 26.8467, 0.00955616/step, 0.00345084 hours remaining, 3652.347656 MB of memory 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 2585.4131 3614.2944 5555.3643 9.5886 -90780.4436 2261.6728 0.0000 0.0000 0.0000 -76754.1104 0.0000 -76754.1104 -76754.1104 0.0000 -4360.0536 -4354.2010 329585.6008 -4360.0536 -4354.2010 LINE MINIMIZER REDUCING GRADIENT FROM 6013.41 TO 6.01341 PRESSURE: 2701 -4464.37 -113.929 -59.9088 -113.929 -4528.61 26.1336 -59.9088 26.1336 -4099.45 GPRESSURE: 2701 -4459.82 -112.637 -61.1213 -113.119 -4517.09 26.5699 -59.6008 25.64 -4089.81 ENERGY: 2701 2585.5413 3614.2823 5555.2043 9.5950 -90783.3982 2262.1920 0.0000 0.0000 0.0000 -76756.5834 0.0000 -76756.5834 -76756.5834 0.0000 -4364.1445 -4355.5745 329585.6008 -4364.1445 -4355.5745 PRESSURE: 2702 -4473.51 -114.278 -60.6316 -114.278 -4537.2 27.7289 -60.6316 27.7289 -4099.23 GPRESSURE: 2702 -4464.11 -113.588 -62.0222 -115.047 -4518.56 27.4969 -61.7384 26.2773 -4088.49 ENERGY: 2702 2587.4252 3614.7749 5555.0707 9.6325 -90786.4456 2262.9010 0.0000 0.0000 0.0000 -76756.6414 0.0000 -76756.6414 -76756.6414 0.0000 -4369.9795 -4357.0514 329585.6008 -4369.9795 -4357.0514 PRESSURE: 2703 -4496.31 -114.624 -61.961 -114.624 -4560.06 30.6244 -61.961 30.6244 -4103.81 GPRESSURE: 2703 -4472.75 -115.692 -63.6428 -119.07 -4521.6 29.2656 -65.8379 27.4328 -4086.11 ENERGY: 2703 2596.5229 3617.2739 5554.8828 9.8008 -90792.7158 2264.9304 0.0000 0.0000 0.0000 -76749.3050 0.0000 -76749.3050 -76749.3050 0.0000 -4386.7289 -4360.1553 329585.6008 -4386.7289 -4360.1553 LINE MINIMIZER BRACKET: DX 0.000611299 0.0012226 DU -0.0579721 7.3364 DUDX -2086.06 1868.13 9945.95 PRESSURE: 2704 -4469.02 -114.129 -60.3064 -114.129 -4532.93 26.9676 -60.3064 26.9676 -4099.16 GPRESSURE: 2704 -4462.12 -113.13 -61.6181 -114.126 -4517.91 27.0469 -60.7425 25.9717 -4089.14 ENERGY: 2704 2586.3093 3614.4776 5555.1309 9.6107 -90785.0288 2262.5393 0.0000 0.0000 0.0000 -76756.9609 0.0000 -76756.9609 -76756.9609 0.0000 -4367.0383 -4356.3888 329585.6008 -4367.0383 -4356.3888 LINE MINIMIZER BRACKET: DX 0.000320416 0.000290883 DU -0.377498 0.319526 DUDX -2086.06 -18.0517 1868.13 PRESSURE: 2705 -4469.46 -114.151 -60.341 -114.151 -4533.37 27.0567 -60.341 27.0567 -4099.14 GPRESSURE: 2705 -4462.32 -113.181 -61.6612 -114.224 -4518 27.1042 -60.8451 26.0149 -4089.06 ENERGY: 2705 2586.4029 3614.5022 5555.1246 9.6126 -90785.1759 2262.5735 0.0000 0.0000 0.0000 -76756.9600 0.0000 -76756.9600 -76756.9600 0.0000 -4367.3222 -4356.4613 329585.6008 -4367.3222 -4356.4613 LINE MINIMIZER BRACKET: DX 0.000320416 2.90883e-05 DU -0.377498 0.000833749 DUDX -2086.06 -18.0517 170.044 PRESSURE: 2706 -4469.1 -114.138 -60.3084 -114.138 -4533.02 26.984 -60.3084 26.984 -4099.16 GPRESSURE: 2706 -4462.15 -113.145 -61.622 -114.151 -4517.93 27.0574 -60.7578 25.9792 -4089.12 ENERGY: 2706 2586.3271 3614.4822 5555.1297 9.6111 -90785.0558 2262.5459 0.0000 0.0000 0.0000 -76756.9598 0.0000 -76756.9598 -76756.9598 0.0000 -4367.0914 -4356.4012 329585.6008 -4367.0914 -4356.4012 LINE MINIMIZER BRACKET: DX 0.000320416 5.62025e-06 DU -0.377498 0.00106748 DUDX -2086.06 -18.0517 18.2544 PRESSURE: 2707 -4469.03 -114.13 -60.3063 -114.13 -4532.94 26.9685 -60.3063 26.9685 -4099.16 GPRESSURE: 2707 -4462.12 -113.132 -61.6182 -114.13 -4517.91 27.0472 -60.7438 25.9717 -4089.14 ENERGY: 2707 2586.3111 3614.4780 5555.1308 9.6108 -90785.0306 2262.5400 0.0000 0.0000 0.0000 -76756.9599 0.0000 -76756.9599 -76756.9599 0.0000 -4367.0427 -4356.3891 329585.6008 -4367.0427 -4356.3891 LINE MINIMIZER BRACKET: DX 0.000320416 5.62025e-07 DU -0.377498 0.000935531 DUDX -2086.06 -18.0517 -14.4115 PRESSURE: 2708 -4469.02 -114.129 -60.3064 -114.129 -4532.93 26.9676 -60.3064 26.9676 -4099.16 GPRESSURE: 2708 -4462.12 -113.13 -61.6181 -114.126 -4517.91 27.0469 -60.7425 25.9717 -4089.14 ENERGY: 2708 2586.3093 3614.4776 5555.1309 9.6107 -90785.0288 2262.5393 0.0000 0.0000 0.0000 -76756.9609 0.0000 -76756.9609 -76756.9609 0.0000 -4367.0383 -4356.3888 329585.6008 -4367.0383 -4356.3888 LINE MINIMIZER REDUCING GRADIENT FROM 5549.79 TO 5.54979 PRESSURE: 2709 -4468.19 -113.948 -59.8525 -113.948 -4528.85 28.4907 -59.8525 28.4907 -4096.25 GPRESSURE: 2709 -4461.7 -115.072 -61.5177 -116.615 -4515.12 29.6506 -61.3316 28.0955 -4088.88 ENERGY: 2709 2584.7214 3614.1220 5554.9944 9.5871 -90785.7920 2262.9702 0.0000 0.0000 0.0000 -76759.3969 0.0000 -76759.3969 -76759.3969 0.0000 -4364.4316 -4355.2342 329585.6008 -4364.4316 -4355.2342 PRESSURE: 2710 -4468.68 -113.626 -59.3142 -113.626 -4526.55 30.009 -59.3142 30.009 -4094.84 GPRESSURE: 2710 -4461.21 -117.017 -61.2976 -119.097 -4512.36 32.2679 -61.8009 30.2243 -4088.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 2584.5315 3614.2789 5554.8830 9.5912 -90786.5894 2263.5759 0.0000 0.0000 0.0000 -76759.7289 0.0000 -76759.7289 -76759.7289 0.0000 -4363.3595 -4354.0880 329585.6008 -4363.3595 -4354.0880 PRESSURE: 2711 -4474.16 -112.744 -58.2601 -112.744 -4527.73 33.0127 -58.2601 33.0127 -4096.71 GPRESSURE: 2711 -4460.54 -121.144 -60.8627 -124.298 -4507.42 37.622 -62.7137 34.5726 -4088.65 ENERGY: 2711 2588.3849 3616.1277 5554.7358 9.6834 -90788.6324 2265.3444 0.0000 0.0000 0.0000 -76754.3562 0.0000 -76754.3562 -76754.3562 0.0000 -4366.2011 -4352.2004 329585.6008 -4366.2011 -4352.2004 LINE MINIMIZER BRACKET: DX 0.000632195 0.00126439 DU -0.331974 5.3727 DUDX -2318.03 929.632 7541.85 PRESSURE: 2712 -4468.35 -113.735 -59.4921 -113.735 -4526.99 29.5447 -59.4921 29.5447 -4095.09 GPRESSURE: 2712 -4461.34 -116.384 -61.3777 -118.292 -4513.13 31.4479 -61.6591 29.5638 -4088.71 ENERGY: 2712 2584.4399 3614.1731 5554.9159 9.5869 -90786.2800 2263.3629 0.0000 0.0000 0.0000 -76759.8012 0.0000 -76759.8012 -76759.8012 0.0000 -4363.4757 -4354.3940 329585.6008 -4363.4757 -4354.3940 LINE MINIMIZER BRACKET: DX 0.000430198 0.000201997 DU -0.404348 0.0723737 DUDX -2318.03 -110.616 929.632 PRESSURE: 2713 -4468.38 -113.718 -59.4751 -113.718 -4526.92 29.5973 -59.4751 29.5973 -4095.04 GPRESSURE: 2713 -4461.33 -116.454 -61.373 -118.383 -4513.04 31.5424 -61.6797 29.6407 -4088.69 ENERGY: 2713 2584.4433 3614.1829 5554.9119 9.5872 -90786.3120 2263.3871 0.0000 0.0000 0.0000 -76759.7996 0.0000 -76759.7996 -76759.7996 0.0000 -4363.4489 -4354.3532 329585.6008 -4363.4489 -4354.3532 LINE MINIMIZER BRACKET: DX 0.000430198 2.38257e-05 DU -0.404348 0.00159118 DUDX -2318.03 -110.616 11.9447 PRESSURE: 2714 -4468.37 -113.73 -59.4887 -113.73 -4526.96 29.5583 -59.4887 29.5583 -4095.07 GPRESSURE: 2714 -4461.34 -116.407 -61.3781 -118.32 -4513.09 31.4748 -61.6678 29.5849 -4088.7 ENERGY: 2714 2584.4408 3614.1761 5554.9146 9.5870 -90786.2884 2263.3704 0.0000 0.0000 0.0000 -76759.7995 0.0000 -76759.7995 -76759.7995 0.0000 -4363.4653 -4354.3793 329585.6008 -4363.4653 -4354.3793 LINE MINIMIZER BRACKET: DX 0.000430198 7.42813e-06 DU -0.404348 0.00173653 DUDX -2318.03 -110.616 -72.3403 PRESSURE: 2715 -4468.35 -113.735 -59.4921 -113.735 -4526.99 29.5447 -59.4921 29.5447 -4095.09 GPRESSURE: 2715 -4461.34 -116.384 -61.3777 -118.292 -4513.13 31.4479 -61.6591 29.5638 -4088.71 ENERGY: 2715 2584.4399 3614.1731 5554.9159 9.5869 -90786.2800 2263.3629 0.0000 0.0000 0.0000 -76759.8012 0.0000 -76759.8012 -76759.8012 0.0000 -4363.4757 -4354.3940 329585.6008 -4363.4757 -4354.3940 LINE MINIMIZER REDUCING GRADIENT FROM 4440.99 TO 4.44099 PRESSURE: 2716 -4463.81 -112.776 -60.1179 -112.776 -4526.34 29.0966 -60.1179 29.0966 -4095.49 GPRESSURE: 2716 -4458.6 -116.257 -61.0868 -117.201 -4516.97 30.4702 -61.8232 28.4849 -4087.6 ENERGY: 2716 2583.6469 3614.1002 5554.8692 9.5489 -90788.4665 2264.1856 0.0000 0.0000 0.0000 -76762.1157 0.0000 -76762.1157 -76762.1157 0.0000 -4361.8772 -4354.3877 329585.6008 -4361.8772 -4354.3877 PRESSURE: 2717 -4460.49 -111.72 -60.7861 -111.72 -4526.96 28.6138 -60.7861 28.6138 -4097.03 GPRESSURE: 2717 -4455.98 -116.154 -60.8093 -116.131 -4520.73 29.4795 -61.9858 27.4011 -4086.48 ENERGY: 2717 2583.9313 3614.4296 5554.8422 9.5341 -90790.6808 2265.1445 0.0000 0.0000 0.0000 -76762.7990 0.0000 -76762.7990 -76762.7990 0.0000 -4361.4961 -4354.3950 329585.6008 -4361.4961 -4354.3950 PRESSURE: 2718 -4457.38 -109.314 -62.2648 -109.314 -4532.55 27.6322 -62.2648 27.6322 -4103.93 GPRESSURE: 2718 -4450.89 -116.052 -60.2975 -114.087 -4528.58 27.6434 -62.3923 25.345 -4084.55 ENERGY: 2718 2587.7365 3616.2955 5554.8473 9.5741 -90795.4050 2267.4886 0.0000 0.0000 0.0000 -76759.4631 0.0000 -76759.4631 -76759.4631 0.0000 -4364.6218 -4354.6726 329585.6008 -4364.6218 -4354.6726 LINE MINIMIZER BRACKET: DX 0.00070046 0.00140092 DU -0.683316 3.33598 DUDX -2168.47 105.756 4696.57 PRESSURE: 2719 -4460.73 -111.838 -60.7236 -111.838 -4526.8 28.6648 -60.7236 28.6648 -4096.79 GPRESSURE: 2719 -4456.2 -116.168 -60.8416 -116.244 -4520.32 29.5794 -61.9758 27.5108 -4086.56 ENERGY: 2719 2583.8544 3614.3785 5554.8440 9.5346 -90790.4275 2265.0423 0.0000 0.0000 0.0000 -76762.7736 0.0000 -76762.7736 -76762.7736 0.0000 -4361.4436 -4354.3586 329585.6008 -4361.4436 -4354.3586 LINE MINIMIZER BRACKET: DX 7.0046e-05 0.00140092 DU -0.0254376 3.33598 DUDX -121.956 105.756 4696.57 PRESSURE: 2720 -4460.52 -111.731 -60.7758 -111.731 -4526.94 28.6201 -60.7758 28.6201 -4097.01 GPRESSURE: 2720 -4456 -116.152 -60.8096 -116.141 -4520.68 29.4911 -61.9817 27.4139 -4086.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 2583.9221 3614.4236 5554.8424 9.5342 -90790.6505 2265.1329 0.0000 0.0000 0.0000 -76762.7953 0.0000 -76762.7953 -76762.7953 0.0000 -4361.4876 -4354.3892 329585.6008 -4361.4876 -4354.3892 LINE MINIMIZER BRACKET: DX 7.89891e-06 0.00140092 DU -0.00369522 3.33598 DUDX 80.0828 105.756 4696.57 PRESSURE: 2721 -4460.49 -111.72 -60.7861 -111.72 -4526.96 28.6138 -60.7861 28.6138 -4097.03 GPRESSURE: 2721 -4455.98 -116.154 -60.8093 -116.131 -4520.73 29.4795 -61.9858 27.4011 -4086.48 ENERGY: 2721 2583.9313 3614.4296 5554.8422 9.5341 -90790.6808 2265.1445 0.0000 0.0000 0.0000 -76762.7990 0.0000 -76762.7990 -76762.7990 0.0000 -4361.4961 -4354.3950 329585.6008 -4361.4961 -4354.3950 LINE MINIMIZER REDUCING GRADIENT FROM 5373.31 TO 5.37331 PRESSURE: 2722 -4462.4 -112.967 -59.2793 -112.967 -4521.36 28.3981 -59.2793 28.3981 -4089.12 GPRESSURE: 2722 -4458.42 -116.467 -58.7749 -116.062 -4517.45 28.0092 -60.2525 26.1529 -4081.71 ENERGY: 2722 2584.9862 3614.5768 5554.7595 9.5241 -90794.3820 2265.3882 0.0000 0.0000 0.0000 -76765.1473 0.0000 -76765.1473 -76765.1473 0.0000 -4357.6243 -4352.5258 329585.6008 -4357.6243 -4352.5258 PRESSURE: 2723 -4465.62 -114.177 -57.6914 -114.177 -4517.41 28.0701 -57.6914 28.0701 -4082.79 GPRESSURE: 2723 -4460.79 -116.922 -56.6448 -116.127 -4514.2 26.4665 -58.4235 24.8294 -4077.1 ENERGY: 2723 2587.4232 3615.1552 5554.6934 9.5425 -90798.1169 2265.7971 0.0000 0.0000 0.0000 -76765.5056 0.0000 -76765.5056 -76765.5056 0.0000 -4355.2730 -4350.6929 329585.6008 -4355.2730 -4350.6929 PRESSURE: 2724 -4476.47 -116.009 -54.6451 -116.009 -4514.66 27.2478 -54.6451 27.2478 -4074.88 GPRESSURE: 2724 -4465.7 -117.811 -52.5282 -116.236 -4508 23.4244 -54.8899 22.2222 -4068.31 ENERGY: 2724 2596.4979 3617.6018 5554.6111 9.6628 -90805.8732 2267.1331 0.0000 0.0000 0.0000 -76760.3665 0.0000 -76760.3665 -76760.3665 0.0000 -4355.3366 -4347.3337 329585.6008 -4355.3366 -4347.3337 LINE MINIMIZER BRACKET: DX 0.000612375 0.00122475 DU -0.358306 5.13904 DUDX -2202.82 986.793 7486.15 PRESSURE: 2725 -4464.5 -113.821 -58.1862 -113.821 -4518.5 28.1911 -58.1862 28.1911 -4084.66 GPRESSURE: 2725 -4460.09 -116.784 -57.3099 -116.111 -4515.24 26.9635 -58.999 25.2598 -4078.58 ENERGY: 2725 2586.5089 3614.9272 5554.7124 9.5337 -90796.9754 2265.6506 0.0000 0.0000 0.0000 -76765.6426 0.0000 -76765.6426 -76765.6426 0.0000 -4355.8880 -4351.3043 329585.6008 -4355.8880 -4351.3043 LINE MINIMIZER BRACKET: DX 0.000420159 0.000192215 DU -0.495303 0.136997 DUDX -2202.82 -17.2496 986.793 PRESSURE: 2726 -4464.61 -113.859 -58.1449 -113.859 -4518.36 28.1842 -58.1449 28.1842 -4084.47 GPRESSURE: 2726 -4460.16 -116.799 -57.2504 -116.113 -4515.11 26.9191 -58.9502 25.2209 -4078.43 ENERGY: 2726 2586.5942 3614.9481 5554.7104 9.5345 -90797.0835 2265.6645 0.0000 0.0000 0.0000 -76765.6318 0.0000 -76765.6318 -76765.6318 0.0000 -4355.8129 -4351.2358 329585.6008 -4355.8129 -4351.2358 LINE MINIMIZER BRACKET: DX 0.000420159 1.92215e-05 DU -0.495303 0.0107308 DUDX -2202.82 -17.2496 83.0964 PRESSURE: 2727 -4464.52 -113.828 -58.1844 -113.828 -4518.49 28.1905 -58.1844 28.1905 -4084.64 GPRESSURE: 2727 -4460.1 -116.788 -57.3065 -116.114 -4515.23 26.9591 -58.9965 25.2563 -4078.57 ENERGY: 2727 2586.5174 3614.9293 5554.7122 9.5338 -90796.9885 2265.6520 0.0000 0.0000 0.0000 -76765.6438 0.0000 -76765.6438 -76765.6438 0.0000 -4355.8831 -4351.3000 329585.6008 -4355.8831 -4351.3000 LINE MINIMIZER BRACKET: DX 1.92215e-06 1.72994e-05 DU -0.00127459 0.0120054 DUDX -17.2496 -7.22089 83.0964 PRESSURE: 2728 -4464.52 -113.83 -58.182 -113.83 -4518.48 28.1905 -58.182 28.1905 -4084.63 GPRESSURE: 2728 -4460.1 -116.788 -57.3024 -116.112 -4515.22 26.9556 -58.9935 25.2531 -4078.56 ENERGY: 2728 2586.5250 3614.9312 5554.7120 9.5339 -90796.9979 2265.6532 0.0000 0.0000 0.0000 -76765.6426 0.0000 -76765.6426 -76765.6426 0.0000 -4355.8759 -4351.2934 329585.6008 -4355.8759 -4351.2934 LINE MINIMIZER BRACKET: DX 1.92215e-06 1.72994e-06 DU -0.00127459 0.00122335 DUDX -17.2496 -7.22089 1.79901 LINE MINIMIZER REDUCING GRADIENT FROM 5720.31 TO 5.72031 PRESSURE: 2729 -4456.42 -115.829 -56.2221 -115.829 -4517.57 28.9041 -56.2221 28.9041 -4087.58 GPRESSURE: 2729 -4454.25 -117.179 -55.8668 -116.876 -4516.73 28.0395 -56.7383 26.1786 -4085.43 ENERGY: 2729 2586.5363 3614.8770 5554.5716 9.5662 -90799.5864 2266.0657 0.0000 0.0000 0.0000 -76767.9695 0.0000 -76767.9695 -76767.9695 0.0000 -4353.8556 -4352.1342 329585.6008 -4353.8556 -4352.1342 PRESSURE: 2730 -4449.92 -117.668 -54.3456 -117.668 -4518.41 29.5908 -54.3456 29.5908 -4092.29 GPRESSURE: 2730 -4448.49 -117.587 -54.4851 -117.652 -4518.27 29.1512 -54.5515 27.1346 -4092.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 2588.0877 3615.2849 5554.4544 9.6257 -90802.2817 2266.6452 0.0000 0.0000 0.0000 -76768.1838 0.0000 -76768.1838 -76768.1838 0.0000 -4353.5417 -4353.1064 329585.6008 -4353.5417 -4353.1064 PRESSURE: 2731 -4441.84 -120.861 -50.7345 -120.861 -4525.34 30.4911 -50.7345 30.4911 -4106.79 GPRESSURE: 2731 -4437.39 -118.449 -51.8444 -119.234 -4521.57 31.1196 -50.3097 28.7876 -4107.26 ENERGY: 2731 2595.8783 3617.4901 5554.2894 9.8254 -90807.9634 2268.3289 0.0000 0.0000 0.0000 -76762.1513 0.0000 -76762.1513 -76762.1513 0.0000 -4357.9889 -4355.4072 329585.6008 -4357.9889 -4355.4072 LINE MINIMIZER BRACKET: DX 0.000597789 0.00119558 DU -0.214273 6.03253 DUDX -2144.35 1461.79 8825.67 PRESSURE: 2732 -4452.29 -116.953 -55.107 -116.953 -4517.83 29.2851 -55.107 29.2851 -4090.21 GPRESSURE: 2732 -4450.74 -117.427 -55.0505 -117.345 -4517.61 28.669 -55.4386 26.7113 -4089.69 ENERGY: 2732 2587.2790 3615.0655 5554.4987 9.5985 -90801.1709 2266.3921 0.0000 0.0000 0.0000 -76768.3370 0.0000 -76768.3370 -76768.3370 0.0000 -4353.4446 -4352.6795 329585.6008 -4353.4446 -4352.6795 LINE MINIMIZER BRACKET: DX 0.000357753 0.000240036 DU -0.367512 0.153239 DUDX -2144.35 9.15544 1461.79 PRESSURE: 2733 -4452.67 -116.835 -55.2133 -116.835 -4517.77 29.2544 -55.2133 29.2544 -4089.91 GPRESSURE: 2733 -4451.08 -117.393 -55.1274 -117.289 -4517.51 28.6127 -55.5642 26.6644 -4089.25 ENERGY: 2733 2587.1799 3615.0392 5554.5056 9.5949 -90801.0036 2266.3567 0.0000 0.0000 0.0000 -76768.3273 0.0000 -76768.3273 -76768.3273 0.0000 -4353.4497 -4352.6144 329585.6008 -4353.4497 -4352.6144 LINE MINIMIZER BRACKET: DX 3.57753e-05 0.000240036 DU -0.00978162 0.153239 DUDX -206.818 9.15544 1461.79 PRESSURE: 2734 -4452.33 -116.936 -55.1179 -116.936 -4517.83 29.2786 -55.1179 29.2786 -4090.18 GPRESSURE: 2734 -4450.77 -117.417 -55.0583 -117.333 -4517.61 28.6598 -55.4516 26.703 -4089.65 ENERGY: 2734 2587.2688 3615.0628 5554.4994 9.5982 -90801.1560 2266.3885 0.0000 0.0000 0.0000 -76768.3382 0.0000 -76768.3382 -76768.3382 0.0000 -4353.4469 -4352.6752 329585.6008 -4353.4469 -4352.6752 LINE MINIMIZER BRACKET: DX 3.21978e-05 3.57753e-06 DU -0.0109775 0.00119589 DUDX -206.818 -12.4586 9.15544 PRESSURE: 2735 -4452.33 -116.938 -55.1171 -116.938 -4517.83 29.2789 -55.1171 29.2789 -4090.19 GPRESSURE: 2735 -4450.77 -117.419 -55.0575 -117.335 -4517.6 28.6604 -55.4507 26.7035 -4089.65 ENERGY: 2735 2587.2698 3615.0631 5554.4993 9.5982 -90801.1582 2266.3889 0.0000 0.0000 0.0000 -76768.3388 0.0000 -76768.3388 -76768.3388 0.0000 -4353.4475 -4352.6764 329585.6008 -4353.4475 -4352.6764 LINE MINIMIZER BRACKET: DX 3.57753e-07 3.21978e-06 DU -0.000608074 0.00180397 DUDX -12.4586 -10.3004 9.15544 PRESSURE: 2736 -4452.32 -116.939 -55.1168 -116.939 -4517.83 29.2794 -55.1168 29.2794 -4090.19 GPRESSURE: 2736 -4450.77 -117.419 -55.0575 -117.335 -4517.61 28.6611 -55.4502 26.7041 -4089.66 ENERGY: 2736 2587.2708 3615.0634 5554.4992 9.5982 -90801.1602 2266.3892 0.0000 0.0000 0.0000 -76768.3394 0.0000 -76768.3394 -76768.3394 0.0000 -4353.4481 -4352.6776 329585.6008 -4353.4481 -4352.6776 LINE MINIMIZER BRACKET: DX 3.21978e-07 2.8978e-06 DU -0.000584034 0.002388 DUDX -10.3004 -8.35052 9.15544 PRESSURE: 2737 -4452.32 -116.943 -55.1163 -116.943 -4517.83 29.2803 -55.1163 29.2803 -4090.19 GPRESSURE: 2737 -4450.77 -117.423 -55.0573 -117.339 -4517.61 28.6623 -55.4495 26.7051 -4089.66 ENERGY: 2737 2587.2716 3615.0636 5554.4992 9.5983 -90801.1625 2266.3895 0.0000 0.0000 0.0000 -76768.3404 0.0000 -76768.3404 -76768.3404 0.0000 -4353.4492 -4352.6793 329585.6008 -4353.4492 -4352.6793 LINE MINIMIZER BRACKET: DX 2.8978e-07 2.60802e-06 DU -0.000967415 0.00335541 DUDX -8.35052 -6.60872 9.15544 PRESSURE: 2738 -4452.32 -116.944 -55.1155 -116.944 -4517.83 29.2807 -55.1155 29.2807 -4090.19 GPRESSURE: 2738 -4450.77 -117.423 -55.0568 -117.34 -4517.61 28.6629 -55.4486 26.7056 -4089.66 ENERGY: 2738 2587.2723 3615.0638 5554.4991 9.5983 -90801.1637 2266.3898 0.0000 0.0000 0.0000 -76768.3404 0.0000 -76768.3404 -76768.3404 0.0000 -4353.4490 -4352.6796 329585.6008 -4353.4490 -4352.6796 LINE MINIMIZER BRACKET: DX 2.8978e-07 2.60802e-07 DU -0.000967415 1.98215e-05 DUDX -8.35052 -6.60872 -5.03354 PRESSURE: 2739 -4452.32 -116.943 -55.1163 -116.943 -4517.83 29.2803 -55.1163 29.2803 -4090.19 GPRESSURE: 2739 -4450.77 -117.423 -55.0574 -117.339 -4517.61 28.6622 -55.4495 26.7051 -4089.66 ENERGY: 2739 2587.2716 3615.0636 5554.4992 9.5983 -90801.1625 2266.3895 0.0000 0.0000 0.0000 -76768.3404 0.0000 -76768.3404 -76768.3404 0.0000 -4353.4492 -4352.6793 329585.6008 -4353.4492 -4352.6793 LINE MINIMIZER REDUCING GRADIENT FROM 4870.85 TO 4.87085 PRESSURE: 2740 -4446.91 -117.32 -55.3373 -117.32 -4513.2 25.3183 -55.3373 25.3183 -4090.55 GPRESSURE: 2740 -4449.56 -116.761 -55.6093 -117.341 -4517.11 26.4776 -54.9597 24.582 -4092.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 2585.7938 3614.5972 5554.3799 9.5975 -90802.0046 2266.9563 0.0000 0.0000 0.0000 -76770.6799 0.0000 -76770.6799 -76770.6799 0.0000 -4350.2196 -4353.1438 329585.6008 -4350.2196 -4353.1438 PRESSURE: 2741 -4442.92 -117.547 -55.573 -117.547 -4510.15 21.1758 -55.573 21.1758 -4092.3 GPRESSURE: 2741 -4448.51 -116.096 -56.1529 -117.332 -4516.74 24.1523 -54.453 22.3086 -4095.98 ENERGY: 2741 2585.4155 3614.4838 5554.2788 9.6229 -90802.9696 2267.6516 0.0000 0.0000 0.0000 -76771.5170 0.0000 -76771.5170 -76771.5170 0.0000 -4348.4577 -4353.7457 329585.6008 -4348.4577 -4353.7457 PRESSURE: 2742 -4438.45 -117.711 -55.9255 -117.711 -4508.54 12.841 -55.9255 12.841 -4099.85 GPRESSURE: 2742 -4446.07 -114.925 -57.0506 -117.467 -4516.25 19.6043 -53.2808 17.8971 -4102.65 ENERGY: 2742 2587.9552 3615.3151 5554.1313 9.7527 -90804.9465 2269.4456 0.0000 0.0000 0.0000 -76768.3466 0.0000 -76768.3466 -76768.3466 0.0000 -4348.9469 -4354.9868 329585.6008 -4348.9469 -4354.9868 LINE MINIMIZER BRACKET: DX 0.000640835 0.00128167 DU -0.837099 3.1704 DUDX -2425.64 19.0828 4947.91 PRESSURE: 2743 -4443.25 -117.508 -55.5356 -117.508 -4510.35 21.5694 -55.5356 21.5694 -4092.04 GPRESSURE: 2743 -4448.6 -116.139 -56.0863 -117.309 -4516.74 24.362 -54.4895 22.514 -4095.63 ENERGY: 2743 2585.4040 3614.4793 5554.2881 9.6192 -90802.8506 2267.5762 0.0000 0.0000 0.0000 -76771.4839 0.0000 -76771.4839 -76771.4839 0.0000 -4348.5480 -4353.6588 329585.6008 -4348.5480 -4353.6588 LINE MINIMIZER BRACKET: DX 6.40835e-05 0.00128167 DU -0.0330801 3.1704 DUDX -225.787 19.0828 4947.91 PRESSURE: 2744 -4442.95 -117.555 -55.5641 -117.555 -4510.16 21.2125 -55.5641 21.2125 -4092.27 GPRESSURE: 2744 -4448.52 -116.112 -56.1412 -117.34 -4516.73 24.1705 -54.4517 22.3267 -4095.95 ENERGY: 2744 2585.4139 3614.4832 5554.2797 9.6225 -90802.9531 2267.6440 0.0000 0.0000 0.0000 -76771.5098 0.0000 -76771.5098 -76771.5098 0.0000 -4348.4607 -4353.7313 329585.6008 -4348.4607 -4353.7313 LINE MINIMIZER BRACKET: DX 6.40835e-06 0.00128167 DU -0.00720619 3.1704 DUDX -5.4201 19.0828 4947.91 PRESSURE: 2745 -4442.93 -117.547 -55.5728 -117.547 -4510.15 21.18 -55.5728 21.18 -4092.3 GPRESSURE: 2745 -4448.51 -116.097 -56.1524 -117.332 -4516.74 24.1547 -54.4535 22.3109 -4095.98 ENERGY: 2745 2585.4153 3614.4838 5554.2789 9.6229 -90802.9686 2267.6508 0.0000 0.0000 0.0000 -76771.5169 0.0000 -76771.5169 -76771.5169 0.0000 -4348.4587 -4353.7450 329585.6008 -4348.4587 -4353.7450 LINE MINIMIZER BRACKET: DX 6.40835e-07 0.00128167 DU -0.000100378 3.1704 DUDX 16.6352 19.0828 4947.91 PRESSURE: 2746 -4442.92 -117.547 -55.573 -117.547 -4510.15 21.1758 -55.573 21.1758 -4092.3 GPRESSURE: 2746 -4448.51 -116.096 -56.1529 -117.332 -4516.74 24.1523 -54.453 22.3086 -4095.98 ENERGY: 2746 2585.4155 3614.4838 5554.2788 9.6229 -90802.9697 2267.6516 0.0000 0.0000 0.0000 -76771.5170 0.0000 -76771.5170 -76771.5170 0.0000 -4348.4577 -4353.7457 329585.6008 -4348.4577 -4353.7457 LINE MINIMIZER REDUCING GRADIENT FROM 5388.02 TO 5.38802 PRESSURE: 2747 -4445.59 -116.988 -54.922 -116.988 -4507.4 20.001 -54.922 20.001 -4084.58 GPRESSURE: 2747 -4450.5 -115.032 -55.6336 -116.592 -4512.6 24.097 -53.6278 22.347 -4087.68 ENERGY: 2747 2584.8256 3614.2154 5554.2010 9.6041 -90804.5060 2267.7938 0.0000 0.0000 0.0000 -76773.8660 0.0000 -76773.8660 -76773.8660 0.0000 -4345.8577 -4350.2610 329585.6008 -4345.8577 -4350.2610 PRESSURE: 2748 -4449.67 -116.146 -54.3156 -116.146 -4506.11 18.7836 -54.3156 18.7836 -4078.29 GPRESSURE: 2748 -4452.48 -113.833 -55.1393 -115.725 -4508.41 24.0503 -52.8264 22.4009 -4079.43 ENERGY: 2748 2585.5857 3614.3298 5554.1432 9.6163 -90806.0192 2268.0741 0.0000 0.0000 0.0000 -76774.2701 0.0000 -76774.2701 -76774.2701 0.0000 -4344.6889 -4346.7733 329585.6008 -4344.6889 -4346.7733 PRESSURE: 2749 -4462.41 -114.21 -53.1745 -114.21 -4508.3 15.805 -53.1745 15.805 -4070.29 GPRESSURE: 2749 -4456.82 -111.636 -54.2106 -114.217 -4500.33 23.588 -51.3088 22.1364 -4063.26 ENERGY: 2749 2591.1838 3615.7069 5554.0877 9.7326 -90809.2887 2269.0716 0.0000 0.0000 0.0000 -76769.5061 0.0000 -76769.5061 -76769.5061 0.0000 -4346.9992 -4340.1362 329585.6008 -4346.9992 -4340.1362 LINE MINIMIZER BRACKET: DX 0.000599084 0.00119817 DU -0.404074 4.764 DUDX -2291.68 819.151 7130.95 PRESSURE: 2750 -4448.46 -116.404 -54.5137 -116.404 -4506.28 19.1256 -54.5137 19.1256 -4079.86 GPRESSURE: 2750 -4451.99 -114.175 -55.308 -115.974 -4509.53 24.0676 -53.0785 22.3892 -4081.67 TIMING: 2750 CPU: 27.3278, 0.00962228/step Wall: 27.3278, 0.00962228/step, 0.00334107 hours remaining, 3652.347656 MB of memory 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 2585.2427 3614.2604 5554.1571 9.6099 -90805.6068 2267.9832 0.0000 0.0000 0.0000 -76774.3536 0.0000 -76774.3536 -76774.3536 0.0000 -4344.8676 -4347.7301 329585.6008 -4344.8676 -4347.7301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 0.000434807 0.000164277 DU -0.487576 0.0835024 DUDX -2291.68 -36.2468 819.151 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 -4448.56 -116.383 -54.4888 -116.383 -4506.26 19.0924 -54.4888 19.0924 -4079.67 GPRESSURE: 2751 -4452.03 -114.145 -55.285 -115.953 -4509.42 24.0663 -53.0487 22.3904 -4081.43 ENERGY: 2751 2585.2724 3614.2660 5554.1556 9.6104 -90805.6386 2267.9918 0.0000 0.0000 0.0000 -76774.3424 0.0000 -76774.3424 -76774.3424 0.0000 -4344.8336 -4347.6236 329585.6008 -4344.8336 -4347.6236 LINE MINIMIZER BRACKET: DX 0.000434807 1.64277e-05 DU -0.487576 0.0112474 DUDX -2291.68 -36.2468 49.2264 PRESSURE: 2752 -4448.47 -116.398 -54.5099 -116.398 -4506.29 19.1219 -54.5099 19.1219 -4079.84 GPRESSURE: 2752 -4451.99 -114.168 -55.3043 -115.968 -4509.52 24.0671 -53.0744 22.389 -4081.65 ENERGY: 2752 2585.2457 3614.2609 5554.1569 9.6099 -90805.6099 2267.9840 0.0000 0.0000 0.0000 -76774.3525 0.0000 -76774.3525 -76774.3525 0.0000 -4344.8640 -4347.7193 329585.6008 -4344.8640 -4347.7193 LINE MINIMIZER BRACKET: DX 0.000434807 1.64277e-06 DU -0.487576 0.00112512 DUDX -2291.68 -36.2468 -27.6875 PRESSURE: 2753 -4448.46 -116.404 -54.5137 -116.404 -4506.28 19.1256 -54.5137 19.1256 -4079.86 GPRESSURE: 2753 -4451.99 -114.175 -55.308 -115.974 -4509.53 24.0676 -53.0786 22.3892 -4081.67 ENERGY: 2753 2585.2427 3614.2604 5554.1571 9.6099 -90805.6068 2267.9832 0.0000 0.0000 0.0000 -76774.3536 0.0000 -76774.3536 -76774.3536 0.0000 -4344.8676 -4347.7301 329585.6008 -4344.8676 -4347.7301 LINE MINIMIZER REDUCING GRADIENT FROM 5926.01 TO 5.92601 PRESSURE: 2754 -4452.71 -119.271 -55.6783 -119.271 -4514.25 20.2456 -55.6783 20.2456 -4094.17 GPRESSURE: 2754 -4451.45 -116.72 -56.5662 -118.335 -4511.28 24.3427 -54.2534 22.5512 -4089.94 ENERGY: 2754 2585.4807 3614.5921 5554.1108 9.6003 -90809.1514 2268.6553 0.0000 0.0000 0.0000 -76776.7123 0.0000 -76776.7123 -76776.7123 0.0000 -4353.7121 -4350.8896 329585.6008 -4353.7121 -4350.8896 PRESSURE: 2755 -4458.54 -122.042 -56.9472 -122.042 -4523.99 21.221 -56.9472 21.221 -4110.2 GPRESSURE: 2755 -4450.93 -119.323 -57.9247 -120.75 -4513.2 24.5307 -55.5341 22.6318 -4098.41 ENERGY: 2755 2587.1066 3615.3893 5554.0840 9.6104 -90812.7964 2269.4806 0.0000 0.0000 0.0000 -76777.1254 0.0000 -76777.1254 -76777.1254 0.0000 -4364.2425 -4354.1795 329585.6008 -4364.2425 -4354.1795 PRESSURE: 2756 -4474.84 -127.117 -59.2867 -127.117 -4548.43 22.7891 -59.2867 22.7891 -4147.2 GPRESSURE: 2756 -4449.91 -124.516 -60.5021 -125.572 -4517.22 24.7232 -57.9393 22.6192 -4115.68 ENERGY: 2756 2594.5755 3618.3848 5554.0889 9.6900 -90820.2286 2271.6196 0.0000 0.0000 0.0000 -76771.8698 0.0000 -76771.8698 -76771.8698 0.0000 -4390.1599 -4360.9355 329585.6008 -4390.1599 -4360.9355 LINE MINIMIZER BRACKET: DX 0.000569972 0.00113994 DU -0.413149 5.25568 DUDX -2461.36 1033.9 8168.98 PRESSURE: 2757 -4456.61 -121.245 -56.5746 -121.245 -4520.95 20.9524 -56.5746 20.9524 -4105.29 GPRESSURE: 2757 -4451.03 -118.56 -57.5245 -120.044 -4512.62 24.4868 -55.1562 22.6211 -4095.88 ENERGY: 2757 2586.4841 3615.1066 5554.0898 9.6054 -90811.6968 2269.2217 0.0000 0.0000 0.0000 -76777.1891 0.0000 -76777.1891 -76777.1891 0.0000 -4360.9518 -4353.1780 329585.6008 -4360.9518 -4353.1780 LINE MINIMIZER BRACKET: DX 0.000402441 0.000167531 DU -0.476821 0.0636725 DUDX -2461.36 2.68327 1033.9 LINE MINIMIZER REDUCING GRADIENT FROM 4956.85 TO 4.95685 PRESSURE: 2758 -4461.22 -119.602 -55.5731 -119.602 -4524.17 21.8473 -55.5731 21.8473 -4108.35 GPRESSURE: 2758 -4453.77 -117.476 -56.947 -119.187 -4512.97 24.4283 -53.7205 22.4811 -4098.18 ENERGY: 2758 2586.4920 3615.1971 5554.0260 9.5537 -90814.5925 2269.8380 0.0000 0.0000 0.0000 -76779.4857 0.0000 -76779.4857 -76779.4857 0.0000 -4364.5794 -4354.9737 329585.6008 -4364.5794 -4354.9737 PRESSURE: 2759 -4467.18 -117.615 -54.6026 -117.615 -4528.77 22.6727 -54.6026 22.6727 -4112.7 GPRESSURE: 2759 -4456.54 -116.187 -56.3858 -118.114 -4513.33 24.3515 -52.2994 22.3253 -4100.53 ENERGY: 2759 2587.5246 3615.6436 5553.9814 9.5239 -90817.5332 2270.5852 0.0000 0.0000 0.0000 -76780.2745 0.0000 -76780.2745 -76780.2745 0.0000 -4369.5514 -4356.7999 329585.6008 -4369.5514 -4356.7999 PRESSURE: 2760 -4482.98 -113.456 -52.6297 -113.456 -4542.36 24.0406 -52.6297 24.0406 -4125.33 GPRESSURE: 2760 -4462.03 -113.829 -55.2193 -116.192 -4514.31 24.0463 -49.4234 21.8906 -4105.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 2592.6870 3617.6073 5553.9490 9.5300 -90823.5843 2272.4937 0.0000 0.0000 0.0000 -76777.3173 0.0000 -76777.3173 -76777.3173 0.0000 -4383.5572 -4360.5693 329585.6008 -4383.5572 -4360.5693 LINE MINIMIZER BRACKET: DX 0.000615012 0.00123002 DU -0.788815 2.95725 DUDX -2521.06 -70.4692 4906.72 PRESSURE: 2761 -4468.51 -117.22 -54.3878 -117.22 -4529.88 22.8192 -54.3878 22.8192 -4113.75 GPRESSURE: 2761 -4457.08 -115.946 -56.2514 -117.92 -4513.42 24.3197 -51.9956 22.2841 -4101.03 ENERGY: 2761 2587.8544 3615.7757 5553.9748 9.5206 -90818.1320 2270.7507 0.0000 0.0000 0.0000 -76780.2559 0.0000 -76780.2559 -76780.2559 0.0000 -4370.7131 -4357.1750 329585.6008 -4370.7131 -4357.1750 LINE MINIMIZER BRACKET: DX 0.000615012 0.000123002 DU -0.788815 0.0186746 DUDX -2521.06 -70.4692 422.131 PRESSURE: 2762 -4467.4 -117.558 -54.5732 -117.558 -4528.94 22.6946 -54.5732 22.6946 -4112.87 GPRESSURE: 2762 -4456.64 -116.153 -56.369 -118.089 -4513.34 24.3451 -52.2554 22.316 -4100.62 ENERGY: 2762 2587.5742 3615.6636 5553.9803 9.5233 -90817.6310 2270.6110 0.0000 0.0000 0.0000 -76780.2786 0.0000 -76780.2786 -76780.2786 0.0000 -4369.7356 -4356.8628 329585.6008 -4369.7356 -4356.8628 LINE MINIMIZER BRACKET: DX 1.94966e-05 0.000103506 DU -0.00411541 0.02279 DUDX -70.4692 7.51247 422.131 PRESSURE: 2763 -4467.38 -117.565 -54.5778 -117.565 -4528.92 22.6926 -54.5778 22.6926 -4112.85 GPRESSURE: 2763 -4456.63 -116.158 -56.3725 -118.093 -4513.33 24.346 -52.2612 22.3171 -4100.61 ENERGY: 2763 2587.5692 3615.6616 5553.9804 9.5234 -90817.6204 2270.6084 0.0000 0.0000 0.0000 -76780.2775 0.0000 -76780.2775 -76780.2775 0.0000 -4369.7162 -4356.8556 329585.6008 -4369.7162 -4356.8556 LINE MINIMIZER BRACKET: DX 1.94966e-06 0.000103506 DU -0.00112903 0.02279 DUDX -0.285153 7.51247 422.131 LINE MINIMIZER REDUCING GRADIENT FROM 4760.4 TO 4.7604 PRESSURE: 2764 -4463.46 -113.805 -52.7574 -113.805 -4525.45 22.8826 -52.7574 22.8826 -4101.02 GPRESSURE: 2764 -4457.03 -113.9 -55.2345 -115.865 -4512.99 25.8594 -50.0812 23.9502 -4093.2 ENERGY: 2764 2586.1986 3615.4145 5553.8871 9.4898 -90818.2883 2270.8672 0.0000 0.0000 0.0000 -76782.4312 0.0000 -76782.4312 -76782.4312 0.0000 -4363.3075 -4354.4076 329585.6008 -4363.3075 -4354.4076 PRESSURE: 2765 -4460.93 -109.944 -50.8689 -109.944 -4523.35 23.0349 -50.8689 23.0349 -4090.45 GPRESSURE: 2765 -4457.62 -111.635 -54.0278 -113.631 -4512.76 27.386 -47.8324 25.5917 -4085.9 ENERGY: 2765 2585.9291 3615.4865 5553.8119 9.4866 -90819.0501 2271.2559 0.0000 0.0000 0.0000 -76783.0801 0.0000 -76783.0801 -76783.0801 0.0000 -4358.2416 -4352.0946 329585.6008 -4358.2416 -4352.0946 PRESSURE: 2766 -4459.76 -101.791 -47.1559 -101.791 -4523 23.1046 -47.1559 23.1046 -4072.95 GPRESSURE: 2766 -4459.09 -106.943 -51.6938 -109.018 -4512.39 30.3681 -43.4171 28.7751 -4071.4 ENERGY: 2766 2588.6948 3616.5897 5553.7166 9.5714 -90820.6669 2272.4407 0.0000 0.0000 0.0000 -76779.6537 0.0000 -76779.6537 -76779.6537 0.0000 -4351.9058 -4347.6254 329585.6008 -4351.9058 -4347.6254 LINE MINIMIZER BRACKET: DX 0.000618348 0.0012367 DU -0.648947 3.42645 DUDX -2251.21 263.157 5334.7 PRESSURE: 2767 -4461.15 -110.328 -51.072 -110.328 -4523.52 23.0293 -51.072 23.0293 -4091.46 GPRESSURE: 2767 -4457.59 -111.854 -54.1618 -113.848 -4512.81 27.2404 -48.0718 25.434 -4086.63 ENERGY: 2767 2585.9065 3615.4649 5553.8186 9.4856 -90818.9865 2271.2109 0.0000 0.0000 0.0000 -76783.1000 0.0000 -76783.1000 -76783.1000 0.0000 -4358.7088 -4352.3411 329585.6008 -4358.7088 -4352.3411 LINE MINIMIZER BRACKET: DX 0.000556365 6.19828e-05 DU -0.668885 0.0199384 DUDX -2251.21 10.7969 263.157 PRESSURE: 2768 -4461.32 -110.71 -51.243 -110.71 -4523.66 23.0172 -51.243 23.0172 -4092.38 GPRESSURE: 2768 -4457.51 -112.09 -54.2721 -114.082 -4512.82 27.1028 -48.2744 25.2878 -4087.29 ENERGY: 2768 2585.8956 3615.4482 5553.8248 9.4849 -90818.9114 2271.1717 0.0000 0.0000 0.0000 -76783.0862 0.0000 -76783.0862 -76783.0862 0.0000 -4359.1177 -4352.5418 329585.6008 -4359.1177 -4352.5418 LINE MINIMIZER BRACKET: DX 5.56365e-05 6.19828e-05 DU -0.0138767 0.0199384 DUDX -215.878 10.7969 263.157 PRESSURE: 2769 -4461.16 -110.367 -51.0825 -110.367 -4523.54 23.0281 -51.0825 23.0281 -4091.55 GPRESSURE: 2769 -4457.57 -111.878 -54.1663 -113.871 -4512.81 27.2268 -48.0856 25.4196 -4086.7 ENERGY: 2769 2585.9050 3615.4631 5553.8193 9.4855 -90818.9774 2271.2070 0.0000 0.0000 0.0000 -76783.0976 0.0000 -76783.0976 -76783.0976 0.0000 -4358.7475 -4352.3592 329585.6008 -4358.7475 -4352.3592 LINE MINIMIZER BRACKET: DX 5.56365e-06 6.19828e-05 DU -0.00240324 0.0199384 DUDX -11.8801 10.7969 263.157 PRESSURE: 2770 -4461.15 -110.332 -51.0724 -110.332 -4523.53 23.03 -51.0724 23.03 -4091.47 GPRESSURE: 2770 -4457.59 -111.856 -54.1617 -113.85 -4512.81 27.2399 -48.0724 25.4335 -4086.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 2585.9063 3615.4647 5553.8187 9.4856 -90818.9869 2271.2105 0.0000 0.0000 0.0000 -76783.1011 0.0000 -76783.1011 -76783.1011 0.0000 -4358.7143 -4352.3444 329585.6008 -4358.7143 -4352.3444 LINE MINIMIZER BRACKET: DX 5.00728e-06 5.56365e-07 DU -0.00350312 0.00109988 DUDX -11.8801 8.53829 10.7969 PRESSURE: 2771 -4461.15 -110.335 -51.0739 -110.335 -4523.52 23.0278 -51.0739 23.0278 -4091.47 GPRESSURE: 2771 -4457.58 -111.858 -54.1627 -113.852 -4512.8 27.2367 -48.0742 25.43 -4086.64 ENERGY: 2771 2585.9062 3615.4645 5553.8188 9.4856 -90818.9847 2271.2102 0.0000 0.0000 0.0000 -76783.0995 0.0000 -76783.0995 -76783.0995 0.0000 -4358.7161 -4352.3444 329585.6008 -4358.7161 -4352.3444 LINE MINIMIZER BRACKET: DX 5.00728e-07 5.56365e-07 DU -0.00161929 0.00109988 DUDX 6.49909 8.53829 10.7969 PRESSURE: 2772 -4461.15 -110.332 -51.0724 -110.332 -4523.53 23.03 -51.0724 23.03 -4091.47 GPRESSURE: 2772 -4457.59 -111.856 -54.1616 -113.85 -4512.81 27.2399 -48.0724 25.4335 -4086.64 ENERGY: 2772 2585.9063 3615.4647 5553.8187 9.4856 -90818.9869 2271.2105 0.0000 0.0000 0.0000 -76783.1011 0.0000 -76783.1011 -76783.1011 0.0000 -4358.7143 -4352.3445 329585.6008 -4358.7143 -4352.3445 LINE MINIMIZER REDUCING GRADIENT FROM 6105.96 TO 6.10596 PRESSURE: 2773 -4458.42 -111.946 -52.0762 -111.946 -4515.15 22.8117 -52.0762 22.8117 -4096.66 GPRESSURE: 2773 -4458.93 -114.131 -55.9174 -115.211 -4507.7 27.0294 -48.8904 25.3717 -4092.92 ENERGY: 2773 2584.8033 3615.4640 5553.7000 9.5079 -90820.9181 2271.9763 0.0000 0.0000 0.0000 -76785.4665 0.0000 -76785.4665 -76785.4665 0.0000 -4356.7408 -4353.1850 329585.6008 -4356.7408 -4353.1850 PRESSURE: 2774 -4457.13 -113.486 -53.2171 -113.486 -4508.35 22.5331 -53.2171 22.5331 -4103.34 GPRESSURE: 2774 -4460.19 -116.452 -57.8192 -116.621 -4502.62 26.8099 -49.849 25.3058 -4099.2 ENERGY: 2774 2585.0711 3615.8673 5553.6013 9.5567 -90822.8039 2272.9181 0.0000 0.0000 0.0000 -76785.7895 0.0000 -76785.7895 -76785.7895 0.0000 -4356.2707 -4354.0025 329585.6008 -4356.2707 -4354.0025 PRESSURE: 2775 -4459.2 -116.211 -55.4029 -116.211 -4499.71 21.9675 -55.4029 21.9675 -4121.97 GPRESSURE: 2775 -4462.76 -121.096 -61.5969 -119.442 -4492.76 26.5229 -51.7308 25.3482 -4112.45 ENERGY: 2775 2589.7297 3617.8856 5553.4641 9.7346 -90826.8360 2275.3545 0.0000 0.0000 0.0000 -76780.6674 0.0000 -76780.6674 -76780.6674 0.0000 -4360.2898 -4355.9913 329585.6008 -4360.2898 -4355.9913 LINE MINIMIZER BRACKET: DX 0.000540238 0.00108048 DU -0.322936 5.12206 DUDX -2516.51 1084.08 8363.09 PRESSURE: 2776 -4457.42 -112.971 -52.8625 -112.971 -4510.38 22.6199 -52.8625 22.6199 -4101.01 GPRESSURE: 2776 -4459.83 -115.674 -57.2182 -116.137 -4504.27 26.8718 -49.5521 25.3151 -4097.17 ENERGY: 2776 2584.8351 3615.6932 5553.6309 9.5381 -90822.2135 2272.5950 0.0000 0.0000 0.0000 -76785.9213 0.0000 -76785.9213 -76785.9213 0.0000 -4356.2729 -4353.7580 329585.6008 -4356.2729 -4353.7580 LINE MINIMIZER BRACKET: DX 0.000366126 0.000174113 DU -0.454746 0.131809 DUDX -2516.51 -78.3164 1084.08 PRESSURE: 2777 -4457.4 -113.018 -52.8991 -113.018 -4510.17 22.6121 -52.8991 22.6121 -4101.25 GPRESSURE: 2777 -4459.89 -115.747 -57.2794 -116.181 -4504.11 26.8658 -49.5824 25.3146 -4097.38 ENERGY: 2777 2584.8523 3615.7088 5553.6279 9.5398 -90822.2815 2272.6264 0.0000 0.0000 0.0000 -76785.9264 0.0000 -76785.9264 -76785.9264 0.0000 -4356.2759 -4353.7932 329585.6008 -4356.2759 -4353.7932 LINE MINIMIZER BRACKET: DX 1.74113e-05 0.000156701 DU -0.00512586 0.136935 DUDX -78.3164 37.7806 1084.08 PRESSURE: 2778 -4457.41 -113.011 -52.8954 -113.011 -4510.19 22.6132 -52.8954 22.6132 -4101.23 GPRESSURE: 2778 -4459.88 -115.738 -57.2732 -116.175 -4504.12 26.8668 -49.5792 25.3151 -4097.36 ENERGY: 2778 2584.8505 3615.7072 5553.6282 9.5396 -90822.2740 2272.6233 0.0000 0.0000 0.0000 -76785.9253 0.0000 -76785.9253 -76785.9253 0.0000 -4356.2747 -4353.7888 329585.6008 -4356.2747 -4353.7888 LINE MINIMIZER BRACKET: DX 1.74113e-06 0.000156701 DU -0.00112361 0.136935 DUDX 26.1625 37.7806 1084.08 PRESSURE: 2779 -4457.4 -113.018 -52.8991 -113.018 -4510.17 22.6121 -52.8991 22.6121 -4101.25 GPRESSURE: 2779 -4459.89 -115.747 -57.2794 -116.181 -4504.11 26.8658 -49.5824 25.3146 -4097.38 ENERGY: 2779 2584.8523 3615.7088 5553.6279 9.5398 -90822.2815 2272.6264 0.0000 0.0000 0.0000 -76785.9264 0.0000 -76785.9264 -76785.9264 0.0000 -4356.2759 -4353.7932 329585.6008 -4356.2759 -4353.7932 LINE MINIMIZER REDUCING GRADIENT FROM 5354.15 TO 5.35415 PRESSURE: 2780 -4458.17 -113.864 -52.5376 -113.864 -4509.03 23.5423 -52.5376 23.5423 -4098.03 GPRESSURE: 2780 -4458.97 -115.958 -58.045 -115.688 -4503.28 25.4313 -49.5003 23.3155 -4094.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 2585.7100 3615.6040 5553.4771 9.5204 -90826.0137 2273.5260 0.0000 0.0000 0.0000 -76788.1761 0.0000 -76788.1761 -76788.1761 0.0000 -4355.0773 -4352.1229 329585.6008 -4355.0773 -4352.1229 PRESSURE: 2781 -4460.47 -114.437 -52.1852 -114.437 -4509.3 24.4561 -52.1852 24.4561 -4096.32 GPRESSURE: 2781 -4458.22 -115.997 -58.8314 -115.033 -4502.49 24.0298 -49.4324 21.3422 -4091.02 ENERGY: 2781 2587.6426 3615.8292 5553.3441 9.5160 -90829.8513 2274.5759 0.0000 0.0000 0.0000 -76788.9436 0.0000 -76788.9436 -76788.9436 0.0000 -4355.3631 -4350.5786 329585.6008 -4355.3631 -4350.5786 PRESSURE: 2782 -4469.07 -115.253 -51.4704 -115.253 -4514.17 25.9605 -51.4704 25.9605 -4096.74 GPRESSURE: 2782 -4456.63 -116.043 -60.4557 -113.689 -4501.16 20.9947 -49.3287 17.19 -4084.62 ENERGY: 2782 2594.7704 3617.2674 5553.1313 9.5513 -90837.5174 2277.1451 0.0000 0.0000 0.0000 -76785.6519 0.0000 -76785.6519 -76785.6519 0.0000 -4359.9975 -4347.4693 329585.6008 -4359.9975 -4347.4693 LINE MINIMIZER BRACKET: DX 0.0005729 0.0011458 DU -0.767429 3.29162 DUDX -2672.87 27.9441 5520.61 PRESSURE: 2783 -4460.17 -114.377 -52.2187 -114.377 -4509.26 24.3654 -52.2187 24.3654 -4096.46 GPRESSURE: 2783 -4458.29 -115.986 -58.7499 -115.091 -4502.61 24.1692 -49.4366 21.5392 -4091.36 ENERGY: 2783 2587.4007 3615.7919 5553.3566 9.5157 -90829.4866 2274.4640 0.0000 0.0000 0.0000 -76788.9576 0.0000 -76788.9576 -76788.9576 0.0000 -4355.2957 -4350.7554 329585.6008 -4355.2957 -4350.7554 LINE MINIMIZER BRACKET: DX 0.00051561 5.729e-05 DU -0.781494 0.014065 DUDX -2672.87 -243.192 27.9441 PRESSURE: 2784 -4460.24 -114.396 -52.2096 -114.396 -4509.27 24.3848 -52.2096 24.3848 -4096.42 GPRESSURE: 2784 -4458.27 -115.993 -58.7693 -115.08 -4502.58 24.1312 -49.4345 21.4871 -4091.28 ENERGY: 2784 2587.4599 3615.8009 5553.3535 9.5158 -90829.5746 2274.4917 0.0000 0.0000 0.0000 -76788.9529 0.0000 -76788.9529 -76788.9529 0.0000 -4355.3080 -4350.7084 329585.6008 -4355.3080 -4350.7084 LINE MINIMIZER BRACKET: DX 0.00051561 1.42547e-05 DU -0.781494 0.00472646 DUDX -2672.87 -243.192 -175.692 PRESSURE: 2785 -4460.17 -114.377 -52.2187 -114.377 -4509.26 24.3654 -52.2187 24.3654 -4096.46 GPRESSURE: 2785 -4458.29 -115.986 -58.7499 -115.091 -4502.61 24.1692 -49.4366 21.5392 -4091.36 ENERGY: 2785 2587.4007 3615.7919 5553.3566 9.5157 -90829.4866 2274.4640 0.0000 0.0000 0.0000 -76788.9576 0.0000 -76788.9576 -76788.9576 0.0000 -4355.2957 -4350.7554 329585.6008 -4355.2957 -4350.7554 LINE MINIMIZER REDUCING GRADIENT FROM 5214.58 TO 5.21458 PRESSURE: 2786 -4457.91 -112.577 -51.5436 -112.577 -4505.67 22.5896 -51.5436 22.5896 -4089.51 GPRESSURE: 2786 -4453.96 -114.007 -58.2599 -113.199 -4500.46 21.7585 -48.9193 17.9714 -4085.04 ENERGY: 2786 2587.5150 3615.8352 5553.2112 9.5002 -90832.4845 2275.2563 0.0000 0.0000 0.0000 -76791.1666 0.0000 -76791.1666 -76791.1666 0.0000 -4351.0300 -4346.4854 329585.6008 -4351.0300 -4346.4854 PRESSURE: 2787 -4456.98 -110.701 -50.8767 -110.701 -4503.45 20.7805 -50.8767 20.7805 -4083.89 GPRESSURE: 2787 -4449.73 -112.041 -57.7815 -111.313 -4498.4 19.347 -48.4065 14.4012 -4078.82 ENERGY: 2787 2588.6633 3616.2512 5553.0867 9.5132 -90835.5383 2276.1748 0.0000 0.0000 0.0000 -76791.8490 0.0000 -76791.8490 -76791.8490 0.0000 -4348.1074 -4342.3169 329585.6008 -4348.1074 -4342.3169 PRESSURE: 2788 -4458.97 -106.575 -49.5095 -106.575 -4503.37 17.0455 -49.5095 17.0455 -4076.89 GPRESSURE: 2788 -4441.37 -107.972 -56.8204 -107.423 -4494.91 14.4863 -47.361 7.22938 -4066.92 ENERGY: 2788 2594.0705 3618.1987 5552.9005 9.6244 -90841.9203 2278.4063 0.0000 0.0000 0.0000 -76788.7197 0.0000 -76788.7197 -76788.7197 0.0000 -4346.4089 -4334.4014 329585.6008 -4346.4089 -4334.4014 LINE MINIMIZER BRACKET: DX 0.000587287 0.00117457 DU -0.682379 3.12931 DUDX -2595.57 29.956 5323.63 PRESSURE: 2789 -4457.06 -110.901 -50.9562 -110.901 -4503.64 20.9574 -50.9562 20.9574 -4084.4 GPRESSURE: 2789 -4450.19 -112.246 -57.8436 -111.511 -4498.63 19.5827 -48.4719 14.7536 -4079.44 ENERGY: 2789 2588.5019 3616.1929 5553.0982 9.5107 -90835.2522 2276.0772 0.0000 0.0000 0.0000 -76791.8714 0.0000 -76791.8714 -76791.8714 0.0000 -4348.3649 -4342.7556 329585.6008 -4348.3649 -4342.7556 LINE MINIMIZER BRACKET: DX 0.000528558 5.87287e-05 DU -0.704778 0.0223988 DUDX -2595.57 -233.052 29.956 PRESSURE: 2790 -4457.05 -110.862 -50.9401 -110.862 -4503.61 20.9227 -50.9401 20.9227 -4084.29 GPRESSURE: 2790 -4450.11 -112.206 -57.8316 -111.472 -4498.59 19.5369 -48.4579 14.6853 -4079.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 2588.5317 3616.2036 5553.0960 9.5111 -90835.3085 2276.0956 0.0000 0.0000 0.0000 -76791.8704 0.0000 -76791.8704 -76791.8704 0.0000 -4348.3175 -4342.6748 329585.6008 -4348.3175 -4342.6748 LINE MINIMIZER BRACKET: DX 0.000528558 1.11376e-05 DU -0.704778 0.000979319 DUDX -2595.57 -233.052 -183.197 PRESSURE: 2791 -4457.06 -110.901 -50.9562 -110.901 -4503.64 20.9574 -50.9562 20.9574 -4084.4 GPRESSURE: 2791 -4450.19 -112.246 -57.8436 -111.511 -4498.63 19.5827 -48.4719 14.7536 -4079.44 ENERGY: 2791 2588.5019 3616.1929 5553.0982 9.5107 -90835.2522 2276.0772 0.0000 0.0000 0.0000 -76791.8714 0.0000 -76791.8714 -76791.8714 0.0000 -4348.3649 -4342.7556 329585.6008 -4348.3649 -4342.7556 LINE MINIMIZER REDUCING GRADIENT FROM 5235.91 TO 5.23591 PRESSURE: 2792 -4451.12 -111.835 -52.8287 -111.835 -4491.69 19.4647 -52.8287 19.4647 -4090.57 GPRESSURE: 2792 -4447.54 -113.476 -58.0306 -112.564 -4491.26 19.4705 -49.5418 14.367 -4086.77 ENERGY: 2792 2586.6345 3616.2799 5553.0127 9.5613 -90836.4157 2276.9372 0.0000 0.0000 0.0000 -76793.9901 0.0000 -76793.9901 -76793.9901 0.0000 -4344.4592 -4341.8555 329585.6008 -4344.4592 -4341.8555 PRESSURE: 2793 -4446.53 -112.641 -54.7346 -112.641 -4481.17 18.0492 -54.7346 18.0492 -4098.22 GPRESSURE: 2793 -4445.01 -114.639 -58.2581 -113.563 -4484.06 19.4547 -50.6298 14.092 -4094.34 ENERGY: 2793 2586.0344 3616.7723 5552.9479 9.6403 -90837.6787 2277.9202 0.0000 0.0000 0.0000 -76794.3635 0.0000 -76794.3635 -76794.3635 0.0000 -4341.9755 -4341.1358 329585.6008 -4341.9755 -4341.1358 PRESSURE: 2794 -4441.23 -113.999 -58.6127 -113.999 -4464.33 15.1834 -58.6127 15.1834 -4117.55 GPRESSURE: 2794 -4440.1 -116.906 -58.7906 -115.514 -4470.1 19.4495 -52.8617 13.5702 -4109.77 ENERGY: 2794 2588.6371 3618.9742 5552.8808 9.8840 -90840.3063 2280.2714 0.0000 0.0000 0.0000 -76789.6589 0.0000 -76789.6589 -76789.6589 0.0000 -4341.0334 -4339.9880 329585.6008 -4341.0334 -4339.9880 LINE MINIMIZER BRACKET: DX 0.000579163 0.00115833 DU -0.373415 4.70458 DUDX -2125.68 989.633 7258.01 PRESSURE: 2795 -4447.83 -112.374 -54.1388 -112.374 -4484.26 18.4424 -54.1388 18.4424 -4095.79 GPRESSURE: 2795 -4445.81 -114.259 -58.1712 -113.23 -4486.28 19.4234 -50.2833 14.1357 -4092.06 ENERGY: 2795 2586.0824 3616.5805 5552.9654 9.6134 -90837.3260 2277.6094 0.0000 0.0000 0.0000 -76794.4749 0.0000 -76794.4749 -76794.4749 0.0000 -4342.6246 -4341.3814 329585.6008 -4342.6246 -4341.3814 LINE MINIMIZER BRACKET: DX 0.000403819 0.000175344 DU -0.484853 0.111437 DUDX -2125.68 45.6456 989.633 PRESSURE: 2796 -4448.1 -112.321 -54.0273 -112.321 -4484.96 18.5486 -54.0273 18.5486 -4095.24 GPRESSURE: 2796 -4445.95 -114.179 -58.1777 -113.162 -4486.76 19.431 -50.2299 14.1621 -4091.54 ENERGY: 2796 2586.1099 3616.5415 5552.9696 9.6076 -90837.2244 2277.5395 0.0000 0.0000 0.0000 -76794.4563 0.0000 -76794.4563 -76794.4563 0.0000 -4342.7672 -4341.4159 329585.6008 -4342.7672 -4341.4159 LINE MINIMIZER BRACKET: DX 4.03819e-05 0.000175344 DU -0.0185989 0.111437 DUDX -171.664 45.6456 989.633 PRESSURE: 2797 -4447.85 -112.371 -54.1283 -112.371 -4484.33 18.4523 -54.1283 18.4523 -4095.73 GPRESSURE: 2797 -4445.82 -114.252 -58.1728 -113.225 -4486.33 19.4233 -50.2786 14.1379 -4092 ENERGY: 2797 2586.0849 3616.5765 5552.9658 9.6128 -90837.3155 2277.6024 0.0000 0.0000 0.0000 -76794.4731 0.0000 -76794.4731 -76794.4731 0.0000 -4342.6382 -4341.3845 329585.6008 -4342.6382 -4341.3845 LINE MINIMIZER BRACKET: DX 4.03819e-06 0.000175344 DU -0.00180088 0.111437 DUDX 23.8949 45.6456 989.633 PRESSURE: 2798 -4447.83 -112.374 -54.1388 -112.374 -4484.26 18.4424 -54.1388 18.4424 -4095.79 GPRESSURE: 2798 -4445.81 -114.259 -58.1712 -113.23 -4486.28 19.4234 -50.2833 14.1357 -4092.06 ENERGY: 2798 2586.0824 3616.5805 5552.9654 9.6134 -90837.3260 2277.6094 0.0000 0.0000 0.0000 -76794.4750 0.0000 -76794.4750 -76794.4750 0.0000 -4342.6246 -4341.3814 329585.6008 -4342.6246 -4341.3814 LINE MINIMIZER REDUCING GRADIENT FROM 4589.5 TO 4.5895 PRESSURE: 2799 -4445.15 -112.583 -54.496 -112.583 -4485.43 17.3288 -54.496 17.3288 -4086.33 GPRESSURE: 2799 -4446.86 -114.491 -57.8453 -113.415 -4490.17 19.1352 -50.89 14.9793 -4088.56 ENERGY: 2799 2585.2494 3616.2520 5552.9463 9.6207 -90838.9092 2278.3586 0.0000 0.0000 0.0000 -76796.4822 0.0000 -76796.4822 -76796.4822 0.0000 -4338.9720 -4341.8618 329585.6008 -4338.9720 -4341.8618 PRESSURE: 2800 -4443.81 -112.658 -54.8212 -112.658 -4487.96 16.1081 -54.8212 16.1081 -4078.06 GPRESSURE: 2800 -4448.14 -114.646 -57.4908 -113.523 -4494.29 18.7559 -51.4576 15.736 -4085.1 TIMING: 2800 CPU: 27.8204, 0.00985154/step Wall: 27.8204, 0.00985154/step, 0.00328385 hours remaining, 3652.347656 MB of memory 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 2585.4293 3616.2391 5552.9432 9.6447 -90840.6020 2279.2163 0.0000 0.0000 0.0000 -76797.1294 0.0000 -76797.1294 -76797.1294 0.0000 -4336.6092 -4342.5091 329585.6008 -4336.6092 -4342.5091 PRESSURE: 2801 -4444.64 -112.515 -55.5348 -112.515 -4496.38 13.542 -55.5348 13.542 -4065.37 GPRESSURE: 2801 -4450.91 -114.837 -56.8386 -113.622 -4502.55 17.9132 -52.6623 17.1684 -4078.63 ENERGY: 2801 2588.8446 3617.1602 5552.9845 9.7421 -90844.0752 2281.2719 0.0000 0.0000 0.0000 -76794.0720 0.0000 -76794.0720 -76794.0720 0.0000 -4335.4613 -4344.0312 329585.6008 -4335.4613 -4344.0312 LINE MINIMIZER BRACKET: DX 0.000595624 0.00119125 DU -0.647159 3.05744 DUDX -2198.04 203.611 5056.6 PRESSURE: 2802 -4443.89 -112.666 -54.7913 -112.666 -4487.66 16.2361 -54.7913 16.2361 -4078.86 GPRESSURE: 2802 -4448.01 -114.642 -57.53 -113.526 -4493.88 18.7991 -51.4029 15.6658 -4085.47 ENERGY: 2802 2585.3657 3616.2262 5552.9428 9.6415 -90840.4409 2279.1256 0.0000 0.0000 0.0000 -76797.1392 0.0000 -76797.1392 -76797.1392 0.0000 -4336.8030 -4342.4530 329585.6008 -4336.8030 -4342.4530 LINE MINIMIZER BRACKET: DX 0.000536061 5.95624e-05 DU -0.656943 0.00978456 DUDX -2198.04 -37.2107 203.611 PRESSURE: 2803 -4443.89 -112.669 -54.795 -112.669 -4487.69 16.2261 -54.795 16.2261 -4078.79 GPRESSURE: 2803 -4448.03 -114.647 -57.5265 -113.53 -4493.93 18.7973 -51.4092 15.6758 -4085.45 ENERGY: 2803 2585.3716 3616.2273 5552.9428 9.6418 -90840.4637 2279.1346 0.0000 0.0000 0.0000 -76797.1456 0.0000 -76797.1456 -76797.1456 0.0000 -4336.7910 -4342.4667 329585.6008 -4336.7910 -4342.4667 LINE MINIMIZER BRACKET: DX 5.95624e-06 5.36061e-05 DU -0.00641821 0.0162028 DUDX -37.2107 -13.1218 203.611 PRESSURE: 2804 -4443.88 -112.671 -54.7997 -112.671 -4487.71 16.2154 -54.7997 16.2154 -4078.71 GPRESSURE: 2804 -4448.03 -114.651 -57.5248 -113.532 -4493.95 18.7943 -51.4163 15.6828 -4085.4 ENERGY: 2804 2585.3770 3616.2284 5552.9429 9.6421 -90840.4721 2279.1427 0.0000 0.0000 0.0000 -76797.1390 0.0000 -76797.1390 -76797.1390 0.0000 -4336.7659 -4342.4645 329585.6008 -4336.7659 -4342.4645 LINE MINIMIZER BRACKET: DX 5.95624e-06 5.36061e-06 DU -0.00641821 0.00656982 DUDX -37.2107 -13.1218 8.55284 PRESSURE: 2805 -4443.89 -112.669 -54.7958 -112.669 -4487.69 16.2235 -54.7958 16.2235 -4078.78 GPRESSURE: 2805 -4448.03 -114.647 -57.5266 -113.53 -4493.93 18.7956 -51.41 15.6751 -4085.44 ENERGY: 2805 2585.3721 3616.2274 5552.9428 9.6418 -90840.4642 2279.1354 0.0000 0.0000 0.0000 -76797.1445 0.0000 -76797.1445 -76797.1445 0.0000 -4336.7879 -4342.4660 329585.6008 -4336.7879 -4342.4660 LINE MINIMIZER BRACKET: DX 5.95624e-06 5.36061e-07 DU -0.00641821 0.00106447 DUDX -37.2107 -13.1218 -10.961 PRESSURE: 2806 -4443.89 -112.669 -54.795 -112.669 -4487.69 16.2261 -54.795 16.2261 -4078.79 GPRESSURE: 2806 -4448.03 -114.647 -57.5265 -113.53 -4493.93 18.7973 -51.4092 15.6758 -4085.45 ENERGY: 2806 2585.3716 3616.2273 5552.9428 9.6418 -90840.4638 2279.1346 0.0000 0.0000 0.0000 -76797.1456 0.0000 -76797.1456 -76797.1456 0.0000 -4336.7910 -4342.4667 329585.6008 -4336.7910 -4342.4667 LINE MINIMIZER REDUCING GRADIENT FROM 6083.06 TO 6.08306 PRESSURE: 2807 -4450.14 -111.685 -53.9282 -111.685 -4492.29 14.6531 -53.9282 14.6531 -4080.79 GPRESSURE: 2807 -4452.19 -113.291 -56.9192 -112.251 -4495.15 15.9948 -51.7499 14.2044 -4086.87 ENERGY: 2807 2585.8879 3616.4931 5552.9081 9.6158 -90844.5774 2280.0699 0.0000 0.0000 0.0000 -76799.6026 0.0000 -76799.6026 -76799.6026 0.0000 -4341.0715 -4344.7369 329585.6008 -4341.0715 -4344.7369 PRESSURE: 2808 -4457.9 -110.633 -53.0707 -110.633 -4498.5 13.115 -53.0707 13.115 -4084.5 GPRESSURE: 2808 -4456.44 -111.951 -56.3025 -110.999 -4496.55 13.2309 -52.0822 12.7765 -4088.56 ENERGY: 2808 2587.3670 3617.0136 5552.8891 9.6038 -90848.8425 2281.1486 0.0000 0.0000 0.0000 -76800.8205 0.0000 -76800.8205 -76800.8205 0.0000 -4346.9660 -4347.1834 329585.6008 -4346.9660 -4347.1834 PRESSURE: 2809 -4477.5 -108.106 -51.523 -108.106 -4515.51 10.3264 -51.523 10.3264 -4096.12 GPRESSURE: 2809 -4464.77 -109.089 -55.1933 -108.311 -4499.56 7.95599 -52.8727 10.1757 -4091.74 ENERGY: 2809 2593.2370 3618.8198 5552.8979 9.6218 -90857.3692 2283.7598 0.0000 0.0000 0.0000 -76799.0330 0.0000 -76799.0330 -76799.0330 0.0000 -4363.0433 -4352.0208 329585.6008 -4363.0433 -4352.0208 LINE MINIMIZER BRACKET: DX 0.000515505 0.00103101 DU -1.21786 1.78751 DUDX -3497.06 -892.832 4406.78 PRESSURE: 2810 -4460.77 -110.219 -52.8025 -110.219 -4500.96 12.625 -52.8025 12.625 -4086.08 GPRESSURE: 2810 -4457.8 -111.459 -56.1149 -110.539 -4497.05 12.3217 -52.217 12.3233 -4089.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 2588.0898 3617.2485 5552.8862 9.6029 -90850.2703 2281.5489 0.0000 0.0000 0.0000 -76800.8939 0.0000 -76800.8939 -76800.8939 0.0000 -4349.2702 -4347.9856 329585.6008 -4349.2702 -4347.9856 LINE MINIMIZER BRACKET: DX 0.000175232 0.000855778 DU -0.073424 1.86093 DUDX -892.832 -1.6483 4406.78 LINE MINIMIZER REDUCING GRADIENT FROM 6811.88 TO 6.81188 PRESSURE: 2811 -4466.56 -109.928 -52.0109 -109.928 -4504.76 12.8782 -52.0109 12.8782 -4096.06 GPRESSURE: 2811 -4459.24 -111.245 -54.8019 -110.172 -4495.57 11.0407 -51.4297 11.5146 -4091.08 ENERGY: 2811 2588.3190 3617.7394 5552.7735 9.5621 -90854.2659 2282.4602 0.0000 0.0000 0.0000 -76803.4116 0.0000 -76803.4116 -76803.4116 0.0000 -4355.7930 -4348.6278 329585.6008 -4355.7930 -4348.6278 PRESSURE: 2812 -4473.95 -109.417 -51.359 -109.417 -4510.23 13.2023 -51.359 13.2023 -4107.89 GPRESSURE: 2812 -4460.69 -110.895 -53.6056 -109.672 -4494.12 9.81058 -50.7655 10.7628 -4093.28 ENERGY: 2812 2589.7153 3618.5375 5552.6779 9.5323 -90858.3343 2283.5364 0.0000 0.0000 0.0000 -76804.3350 0.0000 -76804.3350 -76804.3350 0.0000 -4364.0205 -4349.3632 329585.6008 -4364.0205 -4349.3632 PRESSURE: 2813 -4493.65 -108.056 -49.9799 -108.056 -4526.14 14.1044 -49.9799 14.1044 -4136.46 GPRESSURE: 2813 -4463.78 -110.06 -51.0532 -108.57 -4491.29 7.51727 -49.283 9.41973 -4097.73 ENERGY: 2813 2596.0428 3621.0583 5552.5383 9.5062 -90866.5607 2286.2147 0.0000 0.0000 0.0000 -76801.2003 0.0000 -76801.2003 -76801.2003 0.0000 -4385.4171 -4350.9333 329585.6008 -4385.4171 -4350.9333 LINE MINIMIZER BRACKET: DX 0.000485487 0.000970973 DU -0.923421 3.13471 DUDX -3505.29 -169.29 6638.47 PRESSURE: 2814 -4475.62 -109.308 -51.2175 -109.308 -4511.51 13.2605 -51.2175 13.2605 -4110.47 GPRESSURE: 2814 -4460.99 -110.828 -53.3505 -109.574 -4493.82 9.55709 -50.6184 10.604 -4093.74 ENERGY: 2814 2590.1351 3618.7340 5552.6609 9.5276 -90859.1526 2283.7720 0.0000 0.0000 0.0000 -76804.3229 0.0000 -76804.3229 -76804.3229 0.0000 -4365.8651 -4349.5156 329585.6008 -4365.8651 -4349.5156 LINE MINIMIZER BRACKET: DX 0.000485487 9.70973e-05 DU -0.923421 0.0121158 DUDX -3505.29 -169.29 502.353 PRESSURE: 2815 -4474.41 -109.372 -51.3222 -109.372 -4510.59 13.2175 -51.3222 13.2175 -4108.63 GPRESSURE: 2815 -4460.76 -110.86 -53.5376 -109.629 -4494.04 9.73536 -50.7279 10.7164 -4093.41 ENERGY: 2815 2589.8313 3618.5928 5552.6729 9.5309 -90858.5685 2283.6035 0.0000 0.0000 0.0000 -76804.3371 0.0000 -76804.3371 -76804.3371 0.0000 -4364.5434 -4349.4052 329585.6008 -4364.5434 -4349.4052 LINE MINIMIZER BRACKET: DX 2.79485e-05 6.91489e-05 DU -0.00211829 0.0142341 DUDX -169.29 23.8961 502.353 PRESSURE: 2816 -4474.35 -109.376 -51.3265 -109.376 -4510.55 13.2168 -51.3265 13.2168 -4108.54 GPRESSURE: 2816 -4460.76 -110.863 -53.5455 -109.633 -4494.05 9.74544 -50.7322 10.7233 -4093.4 ENERGY: 2816 2589.8172 3618.5861 5552.6735 9.5311 -90858.5419 2283.5954 0.0000 0.0000 0.0000 -76804.3386 0.0000 -76804.3386 -76804.3386 0.0000 -4364.4821 -4349.4018 329585.6008 -4364.4821 -4349.4018 LINE MINIMIZER BRACKET: DX 2.45987e-05 3.34972e-06 DU -0.0035506 0.0014323 DUDX -169.29 0.757214 23.8961 LINE MINIMIZER REDUCING GRADIENT FROM 6224.51 TO 6.22451 PRESSURE: 2817 -4472.33 -110.299 -50.244 -110.299 -4508.99 12.008 -50.244 12.008 -4096.96 GPRESSURE: 2817 -4460.4 -112.438 -52.4936 -110.433 -4494.16 8.7959 -49.9082 10.0851 -4084.25 ENERGY: 2817 2588.7530 3618.0014 5552.5601 9.4815 -90859.8756 2284.4876 0.0000 0.0000 0.0000 -76806.5919 0.0000 -76806.5919 -76806.5919 0.0000 -4359.4256 -4346.2719 329585.6008 -4359.4256 -4346.2719 PRESSURE: 2818 -4471.73 -111.146 -49.2282 -111.146 -4509 10.8398 -49.2282 10.8398 -4087.03 GPRESSURE: 2818 -4460.05 -113.995 -51.4795 -111.231 -4494.33 7.88094 -49.1169 9.47778 -4075.3 ENERGY: 2818 2588.9170 3617.7837 5552.4719 9.4572 -90861.2502 2285.5281 0.0000 0.0000 0.0000 -76807.0923 0.0000 -76807.0923 -76807.0923 0.0000 -4355.9184 -4343.2282 329585.6008 -4355.9184 -4343.2282 PRESSURE: 2819 -4474.92 -112.511 -47.2011 -112.511 -4513.75 8.70956 -47.2011 8.70956 -4072.02 GPRESSURE: 2819 -4459.48 -116.959 -49.379 -112.687 -4494.84 6.18645 -47.4371 8.42491 -4057.85 ENERGY: 2819 2592.9279 3618.4488 5552.3715 9.4842 -90864.1504 2288.0822 0.0000 0.0000 0.0000 -76802.8357 0.0000 -76802.8357 -76802.8357 0.0000 -4353.5610 -4337.3917 329585.6008 -4353.5610 -4337.3917 LINE MINIMIZER BRACKET: DX 0.00050478 0.00100956 DU -0.500447 4.25665 DUDX -2769.71 694.074 7683.72 PRESSURE: 2820 -4471.79 -110.965 -49.4122 -110.965 -4508.89 11.0496 -49.4122 11.0496 -4088.94 GPRESSURE: 2820 -4460.17 -113.663 -51.6641 -111.052 -4494.31 8.04102 -49.2569 9.57294 -4077.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 2588.7829 3617.7985 5552.4880 9.4601 -90860.9838 2285.3014 0.0000 0.0000 0.0000 -76807.1527 0.0000 -76807.1527 -76807.1527 0.0000 -4356.5375 -4343.8730 329585.6008 -4356.5375 -4343.8730 LINE MINIMIZER BRACKET: DX 0.000400848 0.000103933 DU -0.560866 0.0604191 DUDX -2769.71 -20.6531 694.074 PRESSURE: 2821 -4471.76 -110.979 -49.3913 -110.979 -4508.88 11.0363 -49.3913 11.0363 -4088.75 GPRESSURE: 2821 -4460.14 -113.692 -51.6425 -111.066 -4494.3 8.03212 -49.2407 9.57099 -4076.95 ENERGY: 2821 2588.7940 3617.7963 5552.4864 9.4598 -90861.0031 2285.3238 0.0000 0.0000 0.0000 -76807.1428 0.0000 -76807.1428 -76807.1428 0.0000 -4356.4642 -4343.7998 329585.6008 -4356.4642 -4343.7998 LINE MINIMIZER BRACKET: DX 0.000400848 1.03933e-05 DU -0.560866 0.0099376 DUDX -2769.71 -20.6531 50.7938 PRESSURE: 2822 -4471.78 -110.966 -49.4092 -110.966 -4508.89 11.0485 -49.4092 11.0485 -4088.92 GPRESSURE: 2822 -4460.17 -113.666 -51.6609 -111.053 -4494.32 8.04051 -49.2545 9.57289 -4077.11 ENERGY: 2822 2588.7840 3617.7983 5552.4879 9.4601 -90860.9864 2285.3037 0.0000 0.0000 0.0000 -76807.1525 0.0000 -76807.1525 -76807.1525 0.0000 -4356.5311 -4343.8666 329585.6008 -4356.5311 -4343.8666 LINE MINIMIZER BRACKET: DX 0.000400848 1.03933e-06 DU -0.560866 0.000235506 DUDX -2769.71 -20.6531 -13.5104 PRESSURE: 2823 -4471.79 -110.965 -49.4122 -110.965 -4508.89 11.0496 -49.4122 11.0496 -4088.94 GPRESSURE: 2823 -4460.17 -113.663 -51.6641 -111.052 -4494.31 8.04102 -49.2569 9.57294 -4077.13 ENERGY: 2823 2588.7829 3617.7985 5552.4880 9.4601 -90860.9838 2285.3014 0.0000 0.0000 0.0000 -76807.1527 0.0000 -76807.1527 -76807.1527 0.0000 -4356.5375 -4343.8730 329585.6008 -4356.5375 -4343.8730 LINE MINIMIZER REDUCING GRADIENT FROM 4958.47 TO 4.95847 PRESSURE: 2824 -4465 -110.993 -47.7704 -110.993 -4497.57 10.335 -47.7704 10.335 -4083.77 GPRESSURE: 2824 -4458.33 -114.38 -50.5958 -110.764 -4490.01 7.73272 -48.5857 9.76461 -4079.52 ENERGY: 2824 2586.7605 3617.1630 5552.4415 9.4669 -90861.1992 2286.2185 0.0000 0.0000 0.0000 -76809.1488 0.0000 -76809.1488 -76809.1488 0.0000 -4348.7787 -4342.6204 329585.6008 -4348.7787 -4342.6204 PRESSURE: 2825 -4459.41 -110.926 -46.148 -110.926 -4487.6 9.6047 -46.148 9.6047 -4079.96 GPRESSURE: 2825 -4456.59 -115.043 -49.5138 -110.427 -4485.86 7.39197 -47.9157 9.93774 -4082.12 ENERGY: 2825 2585.7431 3616.8663 5552.4132 9.4911 -90861.5134 2287.2496 0.0000 0.0000 0.0000 -76809.7502 0.0000 -76809.7502 -76809.7502 0.0000 -4342.3226 -4341.5229 329585.6008 -4342.3226 -4341.5229 PRESSURE: 2826 -4451.69 -110.634 -43.0771 -110.634 -4471.66 8.26813 -43.0771 8.26813 -4075.96 GPRESSURE: 2826 -4453.2 -116.337 -47.4476 -109.721 -4477.99 6.76108 -46.6817 10.3275 -4087.52 ENERGY: 2826 2586.7202 3617.2889 5552.4113 9.5925 -90862.2668 2289.6736 0.0000 0.0000 0.0000 -76806.5803 0.0000 -76806.5803 -76806.5803 0.0000 -4333.1031 -4339.5706 329585.6008 -4333.1031 -4339.5706 LINE MINIMIZER BRACKET: DX 0.000560446 0.00112089 DU -0.601319 3.16984 DUDX -2356.68 250.371 5498.79 PRESSURE: 2827 -4459.93 -110.947 -46.3025 -110.947 -4488.52 9.6744 -46.3025 9.6744 -4080.26 GPRESSURE: 2827 -4456.76 -114.989 -49.6166 -110.472 -4486.25 7.4251 -47.9759 9.9191 -4081.83 ENERGY: 2827 2585.7997 3616.8807 5552.4152 9.4878 -90861.4684 2287.1413 0.0000 0.0000 0.0000 -76809.7438 0.0000 -76809.7438 -76809.7438 0.0000 -4342.8991 -4341.6154 329585.6008 -4342.8991 -4341.6154 LINE MINIMIZER BRACKET: DX 5.60446e-05 0.00112089 DU -0.00640213 3.16984 DUDX -10.7121 250.371 5498.79 PRESSURE: 2828 -4459.58 -110.936 -46.2084 -110.936 -4487.92 9.62867 -46.2084 9.62867 -4080.05 GPRESSURE: 2828 -4456.63 -115.027 -49.5562 -110.446 -4486 7.40319 -47.9439 9.93069 -4082.02 ENERGY: 2828 2585.7614 3616.8708 5552.4138 9.4899 -90861.4941 2287.2123 0.0000 0.0000 0.0000 -76809.7458 0.0000 -76809.7458 -76809.7458 0.0000 -4342.5146 -4341.5499 329585.6008 -4342.5146 -4341.5499 LINE MINIMIZER BRACKET: DX 1.92427e-05 0.00112089 DU -0.00439479 3.16984 DUDX 160.709 250.371 5498.79 PRESSURE: 2829 -4459.41 -110.926 -46.148 -110.926 -4487.6 9.6047 -46.148 9.6047 -4079.96 GPRESSURE: 2829 -4456.59 -115.043 -49.5138 -110.427 -4485.86 7.39197 -47.9157 9.93774 -4082.12 ENERGY: 2829 2585.7431 3616.8663 5552.4132 9.4911 -90861.5134 2287.2496 0.0000 0.0000 0.0000 -76809.7502 0.0000 -76809.7502 -76809.7502 0.0000 -4342.3226 -4341.5229 329585.6008 -4342.3226 -4341.5229 LINE MINIMIZER REDUCING GRADIENT FROM 5020.29 TO 5.02029 PRESSURE: 2830 -4456.6 -110.621 -44.2105 -110.621 -4483.8 10.5936 -44.2105 10.5936 -4077.71 GPRESSURE: 2830 -4453.73 -115.341 -47.0166 -110.531 -4484.08 7.18314 -45.7545 10.1488 -4079.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 2585.6047 3617.4231 5552.3355 9.5044 -90864.3565 2287.7628 0.0000 0.0000 0.0000 -76811.7262 0.0000 -76811.7262 -76811.7262 0.0000 -4339.3689 -4339.2400 329585.6008 -4339.3689 -4339.2400 PRESSURE: 2831 -4455.17 -110.268 -42.3677 -110.268 -4481.45 11.6303 -42.3677 11.6303 -4076.81 GPRESSURE: 2831 -4451.12 -115.63 -44.5745 -110.622 -4482.49 6.98603 -43.6616 10.3791 -4077.9 ENERGY: 2831 2586.3827 3618.3174 5552.2710 9.5281 -90867.3386 2288.3887 0.0000 0.0000 0.0000 -76812.4506 0.0000 -76812.4506 -76812.4506 0.0000 -4337.8080 -4337.1676 329585.6008 -4337.8080 -4337.1676 PRESSURE: 2832 -4455.68 -109.396 -38.5397 -109.396 -4480.64 13.8831 -38.5397 13.8831 -4078.64 GPRESSURE: 2832 -4445.82 -116.132 -39.4677 -110.763 -4479.45 6.65164 -39.2587 10.8996 -4074.02 ENERGY: 2832 2590.7157 3621.1190 5552.1820 9.6073 -90873.2677 2290.0002 0.0000 0.0000 0.0000 -76809.6434 0.0000 -76809.6434 -76809.6434 0.0000 -4338.3191 -4333.0986 329585.6008 -4338.3191 -4333.0986 LINE MINIMIZER BRACKET: DX 0.000535579 0.00107116 DU -0.724456 2.80718 DUDX -2494.74 51.1549 5224.69 PRESSURE: 2833 -4455.22 -110.304 -42.5651 -110.304 -4481.64 11.5112 -42.5651 11.5112 -4076.82 GPRESSURE: 2833 -4451.33 -115.599 -44.8328 -110.613 -4482.66 6.99225 -43.8856 10.3423 -4078.08 ENERGY: 2833 2586.2635 3618.2128 5552.2769 9.5253 -90867.0253 2288.3209 0.0000 0.0000 0.0000 -76812.4260 0.0000 -76812.4260 -76812.4260 0.0000 -4337.8911 -4337.3554 329585.6008 -4337.8911 -4337.3554 LINE MINIMIZER BRACKET: DX 5.35579e-05 0.00107116 DU -0.0246582 2.80718 DUDX -204.651 51.1549 5224.69 PRESSURE: 2834 -4455.18 -110.268 -42.3839 -110.268 -4481.46 11.6169 -42.3839 11.6169 -4076.81 GPRESSURE: 2834 -4451.14 -115.623 -44.5971 -110.618 -4482.49 6.98497 -43.6808 10.3739 -4077.92 ENERGY: 2834 2586.3704 3618.3068 5552.2716 9.5278 -90867.3049 2288.3819 0.0000 0.0000 0.0000 -76812.4465 0.0000 -76812.4465 -76812.4465 0.0000 -4337.8131 -4337.1836 329585.6008 -4337.8131 -4337.1836 LINE MINIMIZER BRACKET: DX 5.35579e-06 0.00107116 DU -0.00413235 2.80718 DUDX 25.5631 51.1549 5224.69 PRESSURE: 2835 -4455.17 -110.268 -42.3677 -110.268 -4481.45 11.6303 -42.3677 11.6303 -4076.81 GPRESSURE: 2835 -4451.12 -115.63 -44.5745 -110.622 -4482.49 6.98604 -43.6616 10.3791 -4077.9 ENERGY: 2835 2586.3827 3618.3174 5552.2710 9.5281 -90867.3386 2288.3887 0.0000 0.0000 0.0000 -76812.4506 0.0000 -76812.4506 -76812.4506 0.0000 -4337.8080 -4337.1676 329585.6008 -4337.8080 -4337.1676 LINE MINIMIZER REDUCING GRADIENT FROM 5654.57 TO 5.65457 PRESSURE: 2836 -4456.34 -108.759 -42.306 -108.759 -4481.44 11.7084 -42.306 11.7084 -4072.28 GPRESSURE: 2836 -4450.22 -114.32 -43.4988 -109.02 -4481.09 5.49925 -42.9907 9.3281 -4070.15 ENERGY: 2836 2587.7950 3619.1835 5552.1377 9.5225 -90872.1387 2288.9425 0.0000 0.0000 0.0000 -76814.5576 0.0000 -76814.5576 -76814.5576 0.0000 -4336.6863 -4333.8213 329585.6008 -4336.6863 -4333.8213 PRESSURE: 2837 -4458.71 -107.188 -42.2962 -107.188 -4482.89 11.8913 -42.2962 11.8913 -4069.11 GPRESSURE: 2837 -4449.28 -112.975 -42.4413 -107.384 -4479.8 4.0735 -42.3457 8.35722 -4062.51 ENERGY: 2837 2590.3451 3620.3851 5552.0197 9.5298 -90876.9318 2289.6250 0.0000 0.0000 0.0000 -76815.0271 0.0000 -76815.0271 -76815.0271 0.0000 -4336.9002 -4330.5292 329585.6008 -4336.9002 -4330.5292 PRESSURE: 2838 -4467.33 -103.84 -42.5061 -103.84 -4490.16 12.6062 -42.5061 12.6062 -4066.84 GPRESSURE: 2838 -4447.55 -110.154 -40.4737 -103.982 -4477.48 1.4319 -41.2075 6.63413 -4047.56 ENERGY: 2838 2598.8782 3623.7951 5551.8302 9.5828 -90886.6037 2291.4012 0.0000 0.0000 0.0000 -76811.1161 0.0000 -76811.1161 -76811.1161 0.0000 -4341.4421 -4324.1968 329585.6008 -4341.4421 -4324.1968 LINE MINIMIZER BRACKET: DX 0.00051205 0.0010241 DU -0.469568 3.91107 DUDX -2541.88 590.027 6931.79 PRESSURE: 2839 -4458.16 -107.497 -42.3318 -107.497 -4482.52 11.8543 -42.3318 11.8543 -4069.61 GPRESSURE: 2839 -4449.47 -113.241 -42.6831 -107.704 -4480.07 4.3539 -42.5082 8.54959 -4063.99 ENERGY: 2839 2589.7561 3620.1235 5552.0415 9.5274 -90876.0011 2289.4810 0.0000 0.0000 0.0000 -76815.0716 0.0000 -76815.0716 -76815.0716 0.0000 -4336.7617 -4331.1766 329585.6008 -4336.7617 -4331.1766 LINE MINIMIZER BRACKET: DX 0.000411814 0.000100236 DU -0.514044 0.0444757 DUDX -2541.88 -25.1924 590.027 PRESSURE: 2840 -4458.21 -107.465 -42.3294 -107.465 -4482.55 11.8517 -42.3294 11.8517 -4069.57 GPRESSURE: 2840 -4449.46 -113.213 -42.6602 -107.671 -4480.04 4.31988 -42.4936 8.52416 -4063.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 2589.8131 3620.1491 5552.0393 9.5276 -90876.0971 2289.4952 0.0000 0.0000 0.0000 -76815.0729 0.0000 -76815.0729 -76815.0729 0.0000 -4336.7766 -4331.1152 329585.6008 -4336.7766 -4331.1152 LINE MINIMIZER BRACKET: DX 1.00236e-05 9.02123e-05 DU -0.00131431 0.04579 DUDX -25.1924 36.3247 590.027 PRESSURE: 2841 -4458.21 -107.47 -42.3315 -107.47 -4482.54 11.8541 -42.3315 11.8541 -4069.57 GPRESSURE: 2841 -4449.46 -113.218 -42.6645 -107.676 -4480.04 4.32556 -42.497 8.52909 -4063.86 ENERGY: 2841 2589.8069 3620.1463 5552.0396 9.5276 -90876.0852 2289.4936 0.0000 0.0000 0.0000 -76815.0713 0.0000 -76815.0713 -76815.0713 0.0000 -4336.7731 -4331.1200 329585.6008 -4336.7731 -4331.1200 LINE MINIMIZER BRACKET: DX 1.08722e-06 9.02123e-05 DU -0.00164414 0.04579 DUDX 29.6499 36.3247 590.027 PRESSURE: 2842 -4458.21 -107.465 -42.3294 -107.465 -4482.55 11.8517 -42.3294 11.8517 -4069.57 GPRESSURE: 2842 -4449.46 -113.213 -42.6602 -107.671 -4480.04 4.31987 -42.4936 8.52415 -4063.85 ENERGY: 2842 2589.8131 3620.1491 5552.0393 9.5276 -90876.0971 2289.4952 0.0000 0.0000 0.0000 -76815.0729 0.0000 -76815.0729 -76815.0729 0.0000 -4336.7766 -4331.1152 329585.6008 -4336.7766 -4331.1152 LINE MINIMIZER REDUCING GRADIENT FROM 5656.51 TO 5.65651 PRESSURE: 2843 -4454.81 -104.443 -44.0246 -104.443 -4481.02 11.722 -44.0246 11.722 -4073.27 GPRESSURE: 2843 -4447.91 -109.858 -44.1252 -103.299 -4480.83 4.20696 -44.4016 8.90008 -4067.8 ENERGY: 2843 2589.5003 3620.1723 5551.9567 9.5476 -90878.8893 2290.3810 0.0000 0.0000 0.0000 -76817.3314 0.0000 -76817.3314 -76817.3314 0.0000 -4336.3679 -4332.1792 329585.6008 -4336.3679 -4332.1792 PRESSURE: 2844 -4452.63 -101.332 -45.7071 -101.332 -4480.84 11.6767 -45.7071 11.6767 -4078.13 GPRESSURE: 2844 -4446.35 -106.442 -45.5576 -98.8683 -4481.62 4.13176 -46.2743 9.32163 -4071.65 ENERGY: 2844 2590.0638 3620.4643 5551.8910 9.5879 -90881.6269 2291.4023 0.0000 0.0000 0.0000 -76818.2176 0.0000 -76818.2176 -76818.2176 0.0000 -4337.1990 -4333.2054 329585.6008 -4337.1990 -4333.2054 PRESSURE: 2845 -4452.31 -94.9244 -49.1902 -94.9244 -4484.67 11.7742 -49.1902 11.7742 -4091.75 GPRESSURE: 2845 -4443.54 -99.5189 -48.4782 -89.9167 -4483.26 4.02386 -50.0895 10.1941 -4079.6 ENERGY: 2845 2593.8317 3621.8562 5551.8104 9.7292 -90887.2394 2293.8779 0.0000 0.0000 0.0000 -76816.1339 0.0000 -76816.1339 -76816.1339 0.0000 -4342.9101 -4335.4641 329585.6008 -4342.9101 -4335.4641 LINE MINIMIZER BRACKET: DX 0.000509515 0.00101903 DU -0.886231 2.08374 DUDX -3136.07 -600.643 4540.39 PRESSURE: 2846 -4452.36 -100.644 -46.0913 -100.644 -4481.04 11.6676 -46.0913 11.6676 -4079.43 GPRESSURE: 2846 -4446.04 -105.691 -45.8842 -97.8849 -4481.84 4.1093 -46.7006 9.41062 -4072.55 ENERGY: 2846 2590.3141 3620.5681 5551.8784 9.5999 -90882.2816 2291.6537 0.0000 0.0000 0.0000 -76818.2674 0.0000 -76818.2674 -76818.2674 0.0000 -4337.6076 -4333.4786 329585.6008 -4337.6076 -4333.4786 LINE MINIMIZER BRACKET: DX 0.000115683 0.000903346 DU -0.049811 2.13355 DUDX -600.643 -22.2467 4540.39 PRESSURE: 2847 -4452.19 -100.088 -46.3954 -100.088 -4481.16 11.6565 -46.3954 11.6565 -4080.49 GPRESSURE: 2847 -4445.81 -105.087 -46.141 -97.098 -4481.93 4.08765 -47.0368 9.47362 -4073.26 ENERGY: 2847 2590.5410 3620.6588 5551.8692 9.6100 -90882.7694 2291.8551 0.0000 0.0000 0.0000 -76818.2354 0.0000 -76818.2354 -76818.2354 0.0000 -4337.9457 -4333.6655 329585.6008 -4337.9457 -4333.6655 LINE MINIMIZER BRACKET: DX 0.000115683 9.03346e-05 DU -0.049811 0.0320896 DUDX -600.643 -22.2467 430.136 PRESSURE: 2848 -4452.34 -100.593 -46.1209 -100.593 -4481.06 11.6644 -46.1209 11.6644 -4079.54 GPRESSURE: 2848 -4446.02 -105.635 -45.9096 -97.8104 -4481.86 4.10528 -46.7333 9.41497 -4072.63 ENERGY: 2848 2590.3355 3620.5768 5551.8775 9.6009 -90882.3359 2291.6736 0.0000 0.0000 0.0000 -76818.2717 0.0000 -76818.2717 -76818.2717 0.0000 -4337.6461 -4333.5037 329585.6008 -4337.6461 -4333.5037 LINE MINIMIZER BRACKET: DX 9.03346e-06 8.13011e-05 DU -0.00426894 0.0363586 DUDX -22.2467 23.0232 430.136 PRESSURE: 2849 -4452.34 -100.6 -46.1161 -100.6 -4481.05 11.6649 -46.1161 11.6649 -4079.53 GPRESSURE: 2849 -4446.01 -105.642 -45.9054 -97.8199 -4481.86 4.10588 -46.7285 9.41488 -4072.62 ENERGY: 2849 2590.3333 3620.5759 5551.8776 9.6008 -90882.3268 2291.6716 0.0000 0.0000 0.0000 -76818.2676 0.0000 -76818.2676 -76818.2676 0.0000 -4337.6380 -4333.4970 329585.6008 -4337.6380 -4333.4970 LINE MINIMIZER BRACKET: DX 9.03346e-07 8.13011e-05 DU -0.00413314 0.0363586 DUDX 18.4449 23.0232 430.136 PRESSURE: 2850 -4452.34 -100.593 -46.1209 -100.593 -4481.06 11.6644 -46.1209 11.6644 -4079.54 GPRESSURE: 2850 -4446.02 -105.635 -45.9096 -97.8104 -4481.86 4.10529 -46.7333 9.41497 -4072.63 TIMING: 2850 CPU: 28.298, 0.00955186/step Wall: 28.298, 0.00955186/step, 0.00305129 hours remaining, 3652.347656 MB of memory 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 2590.3355 3620.5768 5551.8775 9.6009 -90882.3359 2291.6736 0.0000 0.0000 0.0000 -76818.2717 0.0000 -76818.2717 -76818.2717 0.0000 -4337.6461 -4333.5037 329585.6008 -4337.6461 -4333.5037 LINE MINIMIZER REDUCING GRADIENT FROM 5974.06 TO 5.97406 PRESSURE: 2851 -4448.23 -102.946 -44.5457 -102.946 -4475.71 10.573 -44.5457 10.573 -4074.7 GPRESSURE: 2851 -4446.13 -107.338 -45.3508 -99.0415 -4480.84 4.89426 -46.0097 10.4111 -4074.16 ENERGY: 2851 2588.2901 3619.7424 5551.8736 9.6393 -90882.2770 2292.2946 0.0000 0.0000 0.0000 -76820.4370 0.0000 -76820.4370 -76820.4370 0.0000 -4332.8788 -4333.7090 329585.6008 -4332.8788 -4333.7090 PRESSURE: 2852 -4445.59 -105.199 -42.969 -105.199 -4471.88 9.57246 -42.969 9.57246 -4071.26 GPRESSURE: 2852 -4446.4 -108.954 -44.7674 -100.201 -4479.93 5.73266 -45.2691 11.4475 -4075.8 ENERGY: 2852 2587.2146 3619.1804 5551.8837 9.6956 -90882.2999 2293.0645 0.0000 0.0000 0.0000 -76821.2610 0.0000 -76821.2610 -76821.2610 0.0000 -4329.5769 -4334.0443 329585.6008 -4329.5769 -4334.0443 PRESSURE: 2853 -4444.42 -109.521 -39.9969 -109.521 -4468.64 7.79959 -39.9969 7.79959 -4068.51 GPRESSURE: 2853 -4447.12 -112.057 -43.7603 -102.411 -4478.29 7.44974 -43.9338 13.5542 -4079.34 ENERGY: 2853 2587.9799 3618.8720 5551.9458 9.8616 -90882.4644 2295.0841 0.0000 0.0000 0.0000 -76818.7211 0.0000 -76818.7211 -76818.7211 0.0000 -4327.1892 -4334.9159 329585.6008 -4327.1892 -4334.9159 LINE MINIMIZER BRACKET: DX 0.000492769 0.000985538 DU -0.823953 2.53987 DUDX -3150.34 -313.955 5425.86 PRESSURE: 2854 -4445.24 -105.665 -42.6679 -105.665 -4471.35 9.38726 -42.6679 9.38726 -4070.72 GPRESSURE: 2854 -4446.48 -109.296 -44.6675 -100.453 -4479.81 5.9054 -45.1347 11.6608 -4076.12 ENERGY: 2854 2587.1160 3619.1007 5551.8874 9.7090 -90882.3236 2293.2370 0.0000 0.0000 0.0000 -76821.2734 0.0000 -76821.2734 -76821.2734 0.0000 -4329.1027 -4334.1377 329585.6008 -4329.1027 -4334.1377 LINE MINIMIZER BRACKET: DX 9.85538e-05 0.000886984 DU -0.0124284 2.55229 DUDX -313.955 255.602 5425.86 PRESSURE: 2855 -4445.36 -105.496 -42.7699 -105.496 -4471.53 9.45283 -42.7699 9.45283 -4070.89 GPRESSURE: 2855 -4446.46 -109.169 -44.7017 -100.358 -4479.87 5.85196 -45.1809 11.5938 -4076.01 ENERGY: 2855 2587.1447 3619.1262 5551.8861 9.7044 -90882.3200 2293.1786 0.0000 0.0000 0.0000 -76821.2800 0.0000 -76821.2800 -76821.2800 0.0000 -4329.2604 -4334.1112 329585.6008 -4329.2604 -4334.1112 LINE MINIMIZER BRACKET: DX 6.55568e-05 3.2997e-05 DU -0.018985 0.0065566 DUDX -313.955 64.8108 255.602 PRESSURE: 2856 -4445.38 -105.466 -42.7883 -105.466 -4471.58 9.4636 -42.7883 9.4636 -4070.93 GPRESSURE: 2856 -4446.45 -109.147 -44.7071 -100.342 -4479.88 5.83931 -45.188 11.5775 -4076 ENERGY: 2856 2587.1509 3619.1314 5551.8859 9.7035 -90882.3236 2293.1670 0.0000 0.0000 0.0000 -76821.2848 0.0000 -76821.2848 -76821.2848 0.0000 -4329.2978 -4334.1113 329585.6008 -4329.2978 -4334.1113 LINE MINIMIZER BRACKET: DX 5.90011e-05 6.55568e-06 DU -0.0238804 0.0048954 DUDX -313.955 26.9371 64.8108 PRESSURE: 2857 -4445.4 -105.442 -42.8011 -105.442 -4471.61 9.47533 -42.8011 9.47533 -4070.96 GPRESSURE: 2857 -4446.45 -109.13 -44.7069 -100.33 -4479.89 5.82978 -45.191 11.5657 -4075.97 ENERGY: 2857 2587.1567 3619.1361 5551.8857 9.7027 -90882.3186 2293.1567 0.0000 0.0000 0.0000 -76821.2808 0.0000 -76821.2808 -76821.2808 0.0000 -4329.3216 -4334.1015 329585.6008 -4329.3216 -4334.1015 LINE MINIMIZER BRACKET: DX 5.90011e-06 6.55568e-06 DU -0.00406858 0.0048954 DUDX -7.15508 26.9371 64.8108 PRESSURE: 2858 -4445.38 -105.463 -42.7899 -105.463 -4471.58 9.46303 -42.7899 9.46303 -4070.94 GPRESSURE: 2858 -4446.45 -109.144 -44.7075 -100.34 -4479.89 5.83664 -45.1885 11.5747 -4076 ENERGY: 2858 2587.1515 3619.1319 5551.8859 9.7035 -90882.3251 2293.1660 0.0000 0.0000 0.0000 -76821.2864 0.0000 -76821.2864 -76821.2864 0.0000 -4329.3024 -4334.1124 329585.6008 -4329.3024 -4334.1124 LINE MINIMIZER BRACKET: DX 5.3101e-06 5.90011e-07 DU -0.00566197 0.0015934 DUDX -7.15508 23.5292 26.9371 PRESSURE: 2859 -4445.38 -105.461 -42.7913 -105.461 -4471.58 9.46467 -42.7913 9.46467 -4070.94 GPRESSURE: 2859 -4446.45 -109.143 -44.7074 -100.339 -4479.88 5.83622 -45.1892 11.5744 -4075.99 ENERGY: 2859 2587.1520 3619.1323 5551.8858 9.7034 -90882.3223 2293.1651 0.0000 0.0000 0.0000 -76821.2837 0.0000 -76821.2837 -76821.2837 0.0000 -4329.3018 -4334.1088 329585.6008 -4329.3018 -4334.1088 LINE MINIMIZER BRACKET: DX 5.3101e-07 5.90011e-07 DU -0.0027368 0.0015934 DUDX 20.4687 23.5292 26.9371 PRESSURE: 2860 -4445.38 -105.463 -42.7899 -105.463 -4471.58 9.46303 -42.7899 9.46303 -4070.94 GPRESSURE: 2860 -4446.45 -109.144 -44.7075 -100.34 -4479.89 5.83664 -45.1885 11.5747 -4076 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 2587.1515 3619.1319 5551.8859 9.7035 -90882.3251 2293.1660 0.0000 0.0000 0.0000 -76821.2864 0.0000 -76821.2864 -76821.2864 0.0000 -4329.3024 -4334.1124 329585.6008 -4329.3024 -4334.1124 LINE MINIMIZER REDUCING GRADIENT FROM 5781.01 TO 5.78101 PRESSURE: 2861 -4448.17 -107.436 -40.2429 -107.436 -4469.33 9.24463 -40.2429 9.24463 -4062.98 GPRESSURE: 2861 -4449.57 -110.84 -42.6747 -102.267 -4477.1 6.6283 -42.6378 11.9912 -4070.84 ENERGY: 2861 2586.4483 3618.4034 5551.8267 9.7073 -90883.5385 2293.7983 0.0000 0.0000 0.0000 -76823.3545 0.0000 -76823.3545 -76823.3545 0.0000 -4326.8282 -4332.5026 329585.6008 -4326.8282 -4332.5026 PRESSURE: 2862 -4452.36 -109.282 -37.6802 -109.282 -4468.63 9.18889 -37.6802 9.18889 -4056.27 GPRESSURE: 2862 -4452.83 -112.418 -40.6181 -104.079 -4474.5 7.53592 -40.0746 12.525 -4065.68 ENERGY: 2862 2586.8377 3618.0031 5551.7817 9.7289 -90884.8139 2294.5839 0.0000 0.0000 0.0000 -76823.8786 0.0000 -76823.8786 -76823.8786 0.0000 -4325.7510 -4331.0037 329585.6008 -4325.7510 -4331.0037 PRESSURE: 2863 -4464.34 -112.754 -32.5927 -112.754 -4471.42 9.3484 -32.5927 9.3484 -4046.96 GPRESSURE: 2863 -4459.2 -115.369 -36.5442 -107.489 -4469.45 9.46397 -34.9901 13.6975 -4055.77 ENERGY: 2863 2590.8938 3618.1813 5551.7347 9.8254 -90887.4021 2296.6520 0.0000 0.0000 0.0000 -76820.1147 0.0000 -76820.1147 -76820.1147 0.0000 -4327.5755 -4328.1395 329585.6008 -4327.5755 -4328.1395 LINE MINIMIZER BRACKET: DX 0.000497662 0.000995323 DU -0.524093 3.76387 DUDX -2629.41 532.385 6910.57 PRESSURE: 2864 -4451.5 -109.012 -38.1305 -109.012 -4468.62 9.1988 -38.1305 9.1988 -4057.3 GPRESSURE: 2864 -4452.22 -112.192 -40.9841 -103.815 -4474.91 7.38825 -40.5243 12.4411 -4066.53 ENERGY: 2864 2586.6961 3618.0474 5551.7882 9.7241 -90884.5732 2294.4409 0.0000 0.0000 0.0000 -76823.8765 0.0000 -76823.8765 -76823.8765 0.0000 -4325.8084 -4331.2208 329585.6008 -4325.8084 -4331.2208 LINE MINIMIZER BRACKET: DX 8.35536e-05 0.000995323 DU -0.00214858 3.76387 DUDX 0.767897 532.385 6910.57 PRESSURE: 2865 -4452.36 -109.282 -37.6802 -109.282 -4468.63 9.18889 -37.6802 9.18889 -4056.27 GPRESSURE: 2865 -4452.83 -112.418 -40.6181 -104.079 -4474.5 7.53591 -40.0746 12.525 -4065.68 ENERGY: 2865 2586.8377 3618.0031 5551.7817 9.7289 -90884.8139 2294.5839 0.0000 0.0000 0.0000 -76823.8786 0.0000 -76823.8786 -76823.8786 0.0000 -4325.7510 -4331.0037 329585.6008 -4325.7510 -4331.0037 LINE MINIMIZER REDUCING GRADIENT FROM 5558.37 TO 5.55837 PRESSURE: 2866 -4458.53 -107.508 -38.9877 -107.508 -4478.13 11.4396 -38.9877 11.4396 -4069.12 GPRESSURE: 2866 -4454.09 -111.069 -40.8702 -102.853 -4477.73 8.70594 -40.0829 13.2204 -4070.66 ENERGY: 2866 2587.8588 3617.8753 5551.6720 9.7167 -90888.6256 2295.7025 0.0000 0.0000 0.0000 -76825.8003 0.0000 -76825.8003 -76825.8003 0.0000 -4335.2595 -4334.1616 329585.6008 -4335.2595 -4334.1616 PRESSURE: 2867 -4466.32 -105.573 -40.3318 -105.573 -4489.04 13.7755 -40.3318 13.7755 -4083.27 GPRESSURE: 2867 -4455.68 -109.561 -41.1426 -101.466 -4480.99 9.89567 -40.1176 13.9287 -4075.68 ENERGY: 2867 2589.8447 3618.0233 5551.5784 9.7207 -90892.5449 2296.9937 0.0000 0.0000 0.0000 -76826.3841 0.0000 -76826.3841 -76826.3841 0.0000 -4346.2131 -4337.4458 329585.6008 -4346.2131 -4337.4458 PRESSURE: 2868 -4486.09 -101.499 -42.9883 -101.499 -4514.99 18.4208 -42.9883 18.4208 -4115.48 GPRESSURE: 2868 -4459.1 -106.309 -41.651 -98.4816 -4487.42 12.077 -40.1427 15.1201 -4085.81 ENERGY: 2868 2596.7461 3619.1465 5551.4394 9.7777 -90900.5187 2300.1437 0.0000 0.0000 0.0000 -76823.2653 0.0000 -76823.2653 -76823.2653 0.0000 -4372.1894 -4344.1132 329585.6008 -4372.1894 -4344.1132 LINE MINIMIZER BRACKET: DX 0.000481704 0.000963408 DU -0.583757 3.11877 DUDX -2666.07 263.207 6260.51 PRESSURE: 2869 -4465.49 -105.775 -40.1911 -105.775 -4487.89 13.5394 -40.1911 13.5394 -4081.78 GPRESSURE: 2869 -4455.52 -109.72 -41.1089 -101.612 -4480.67 9.77574 -40.1086 13.8573 -4075.15 ENERGY: 2869 2589.6025 3617.9961 5551.5870 9.7196 -90892.1488 2296.8565 0.0000 0.0000 0.0000 -76826.3871 0.0000 -76826.3871 -76826.3871 0.0000 -4345.0538 -4337.1130 329585.6008 -4345.0538 -4337.1130 LINE MINIMIZER BRACKET: DX 0.000433534 4.81704e-05 DU -0.586777 0.00301933 DUDX -2666.07 -31.5197 263.207 PRESSURE: 2870 -4465.62 -105.747 -40.2128 -105.747 -4488.07 13.572 -40.2128 13.572 -4082.03 GPRESSURE: 2870 -4455.54 -109.7 -41.1127 -101.595 -4480.71 9.78909 -40.1082 13.8622 -4075.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 2589.6423 3618.0004 5551.5855 9.7198 -90892.2107 2296.8793 0.0000 0.0000 0.0000 -76826.3833 0.0000 -76826.3833 -76826.3833 0.0000 -4345.2418 -4337.1635 329585.6008 -4345.2418 -4337.1635 LINE MINIMIZER BRACKET: DX 0.000433534 8.05902e-06 DU -0.586777 0.00381736 DUDX -2666.07 -31.5197 17.7929 PRESSURE: 2871 -4465.51 -105.771 -40.1931 -105.771 -4487.91 13.5434 -40.1931 13.5434 -4081.8 GPRESSURE: 2871 -4455.53 -109.718 -41.1092 -101.61 -4480.67 9.77775 -40.1085 13.8584 -4075.16 ENERGY: 2871 2589.6064 3617.9965 5551.5869 9.7196 -90892.1555 2296.8588 0.0000 0.0000 0.0000 -76826.3873 0.0000 -76826.3873 -76826.3873 0.0000 -4345.0732 -4337.1187 329585.6008 -4345.0732 -4337.1187 LINE MINIMIZER BRACKET: DX 8.05902e-07 7.25312e-06 DU -0.000194989 0.00401235 DUDX -31.5197 -26.5916 17.7929 PRESSURE: 2872 -4465.52 -105.766 -40.1936 -105.766 -4487.93 13.547 -40.1936 13.547 -4081.82 GPRESSURE: 2872 -4455.53 -109.712 -41.1081 -101.605 -4480.67 9.78001 -40.1071 13.8598 -4075.16 ENERGY: 2872 2589.6100 3617.9969 5551.5867 9.7196 -90892.1602 2296.8608 0.0000 0.0000 0.0000 -76826.3861 0.0000 -76826.3861 -76826.3861 0.0000 -4345.0891 -4337.1223 329585.6008 -4345.0891 -4337.1223 LINE MINIMIZER BRACKET: DX 8.05902e-07 7.25312e-07 DU -0.000194989 0.00123817 DUDX -31.5197 -26.5916 -22.1411 PRESSURE: 2873 -4465.51 -105.771 -40.1931 -105.771 -4487.91 13.5434 -40.1931 13.5434 -4081.8 GPRESSURE: 2873 -4455.53 -109.718 -41.1092 -101.61 -4480.67 9.77775 -40.1084 13.8584 -4075.16 ENERGY: 2873 2589.6064 3617.9965 5551.5869 9.7196 -90892.1555 2296.8588 0.0000 0.0000 0.0000 -76826.3873 0.0000 -76826.3873 -76826.3873 0.0000 -4345.0732 -4337.1187 329585.6008 -4345.0732 -4337.1187 LINE MINIMIZER REDUCING GRADIENT FROM 5513.3 TO 5.5133 PRESSURE: 2874 -4469.7 -105.932 -41.2346 -105.932 -4494.66 12.5578 -41.2346 12.5578 -4090.01 GPRESSURE: 2874 -4456.16 -110.426 -41.5632 -102.245 -4482.41 8.1055 -40.0663 12.0291 -4076.95 ENERGY: 2874 2590.3283 3617.8629 5551.5133 9.6540 -90895.7643 2297.9217 0.0000 0.0000 0.0000 -76828.4841 0.0000 -76828.4841 -76828.4841 0.0000 -4351.4549 -4338.5063 329585.6008 -4351.4549 -4338.5063 PRESSURE: 2875 -4475.12 -106.004 -42.2061 -106.004 -4502.59 11.65 -42.2061 11.65 -4099.33 GPRESSURE: 2875 -4456.84 -111.042 -41.929 -102.793 -4484.09 6.46626 -39.9301 10.216 -4078.71 ENERGY: 2875 2592.0272 3618.0420 5551.4549 9.6014 -90899.3683 2299.1525 0.0000 0.0000 0.0000 -76829.0903 0.0000 -76829.0903 -76829.0903 0.0000 -4359.0133 -4339.8797 329585.6008 -4359.0133 -4339.8797 PRESSURE: 2876 -4489.46 -105.983 -44.4324 -105.983 -4522.58 10.0008 -44.4324 10.0008 -4121.43 GPRESSURE: 2876 -4458.12 -112.105 -42.8932 -103.698 -4487.84 3.17333 -39.8731 6.54227 -4082.25 ENERGY: 2876 2598.3672 3619.3419 5551.3835 9.5350 -90906.7410 2302.1681 0.0000 0.0000 0.0000 -76825.9453 0.0000 -76825.9453 -76825.9453 0.0000 -4377.8220 -4342.7352 329585.6008 -4377.8220 -4342.7352 LINE MINIMIZER BRACKET: DX 0.000505041 0.00101008 DU -0.60625 3.14502 DUDX -2672.02 195.429 6030.44 PRESSURE: 2877 -4474.55 -105.997 -42.1075 -105.997 -4501.76 11.7451 -42.1075 11.7451 -4098.33 GPRESSURE: 2877 -4456.79 -110.98 -41.8921 -102.738 -4483.94 6.63794 -39.9435 10.4044 -4078.52 ENERGY: 2877 2591.8133 3618.0100 5551.4600 9.6061 -90899.0163 2299.0216 0.0000 0.0000 0.0000 -76829.1054 0.0000 -76829.1054 -76829.1054 0.0000 -4358.2144 -4339.7526 329585.6008 -4358.2144 -4339.7526 LINE MINIMIZER BRACKET: DX 0.000454537 5.05041e-05 DU -0.621287 0.0150375 DUDX -2672.02 -92.5743 195.429 PRESSURE: 2878 -4474.62 -105.995 -42.1191 -105.995 -4501.85 11.739 -42.1191 11.739 -4098.45 GPRESSURE: 2878 -4456.8 -110.984 -41.8967 -102.742 -4483.96 6.62249 -39.9422 10.3873 -4078.54 ENERGY: 2878 2591.8381 3618.0136 5551.4594 9.6055 -90899.0566 2299.0370 0.0000 0.0000 0.0000 -76829.1029 0.0000 -76829.1029 -76829.1029 0.0000 -4358.3068 -4339.7660 329585.6008 -4358.3068 -4339.7660 LINE MINIMIZER BRACKET: DX 0.000454537 5.98914e-06 DU -0.621287 0.00246999 DUDX -2672.02 -92.5743 -58.4271 PRESSURE: 2879 -4474.55 -105.997 -42.1075 -105.997 -4501.76 11.7451 -42.1075 11.7451 -4098.33 GPRESSURE: 2879 -4456.79 -110.98 -41.8921 -102.738 -4483.94 6.63794 -39.9435 10.4044 -4078.52 ENERGY: 2879 2591.8133 3618.0100 5551.4600 9.6061 -90899.0163 2299.0216 0.0000 0.0000 0.0000 -76829.1054 0.0000 -76829.1054 -76829.1054 0.0000 -4358.2144 -4339.7526 329585.6008 -4358.2144 -4339.7526 LINE MINIMIZER REDUCING GRADIENT FROM 5153.95 TO 5.15395 PRESSURE: 2880 -4471.48 -104.721 -40.3293 -104.721 -4496.65 7.55162 -40.3293 7.55162 -4081.45 GPRESSURE: 2880 -4456.73 -109.815 -40.7965 -101.661 -4481.55 3.67982 -37.7581 7.38836 -4066.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 2590.3389 3617.8469 5551.4367 9.5323 -90899.9712 2299.7556 0.0000 0.0000 0.0000 -76831.0607 0.0000 -76831.0607 -76831.0607 0.0000 -4349.8604 -4334.8300 329585.6008 -4349.8604 -4334.8300 PRESSURE: 2881 -4469.55 -103.365 -38.4536 -103.365 -4492.69 3.26721 -38.4536 3.26721 -4065.62 GPRESSURE: 2881 -4456.72 -108.572 -39.5822 -100.5 -4479.17 0.593111 -35.4623 4.23866 -4053.86 ENERGY: 2881 2589.8210 3618.0058 5551.4342 9.4817 -90900.9470 2300.6638 0.0000 0.0000 0.0000 -76831.5405 0.0000 -76831.5405 -76831.5405 0.0000 -4342.6206 -4329.9164 329585.6008 -4342.6206 -4329.9164 PRESSURE: 2882 -4469.11 -100.469 -34.6594 -100.469 -4488.02 -5.25269 -34.6594 -5.25269 -4037.53 GPRESSURE: 2882 -4456.83 -105.906 -37.0692 -98.0019 -4474.19 -5.64925 -30.7767 -2.14325 -4029.53 ENERGY: 2882 2591.6558 3619.2925 5551.4912 9.4493 -90903.0609 2303.0517 0.0000 0.0000 0.0000 -76828.1204 0.0000 -76828.1204 -76828.1204 0.0000 -4331.5520 -4320.1858 329585.6008 -4331.5520 -4320.1858 LINE MINIMIZER BRACKET: DX 0.000520386 0.00104077 DU -0.479807 3.42008 DUDX -2368.97 436.074 6125.53 PRESSURE: 2883 -4469.77 -103.567 -38.749 -103.567 -4493.28 3.95202 -38.749 3.95202 -4068.08 GPRESSURE: 2883 -4456.7 -108.756 -39.7709 -100.671 -4479.59 1.08669 -35.8265 4.7428 -4055.83 ENERGY: 2883 2589.8397 3617.9585 5551.4332 9.4883 -90900.7887 2300.5058 0.0000 0.0000 0.0000 -76831.5631 0.0000 -76831.5631 -76831.5631 0.0000 -4343.7080 -4330.7053 329585.6008 -4343.7080 -4330.7053 LINE MINIMIZER BRACKET: DX 0.00043684 8.3546e-05 DU -0.502425 0.0226175 DUDX -2368.97 -15.7441 436.074 PRESSURE: 2884 -4469.73 -103.543 -38.7282 -103.543 -4493.22 3.89007 -38.7282 3.89007 -4067.85 GPRESSURE: 2884 -4456.69 -108.734 -39.7608 -100.651 -4479.55 1.04341 -35.7986 4.69868 -4055.65 ENERGY: 2884 2589.8367 3617.9629 5551.4333 9.4876 -90900.8079 2300.5214 0.0000 0.0000 0.0000 -76831.5660 0.0000 -76831.5660 -76831.5660 0.0000 -4343.6020 -4330.6306 329585.6008 -4343.6020 -4330.6306 LINE MINIMIZER BRACKET: DX 8.3546e-06 7.51914e-05 DU -0.00289829 0.0255158 DUDX -15.7441 29.3699 436.074 PRESSURE: 2885 -4469.74 -103.543 -38.727 -103.543 -4493.23 3.89959 -38.727 3.89959 -4067.87 GPRESSURE: 2885 -4456.7 -108.733 -39.7583 -100.65 -4479.55 1.05106 -35.7979 4.70643 -4055.66 ENERGY: 2885 2589.8370 3617.9624 5551.4333 9.4877 -90900.8057 2300.5198 0.0000 0.0000 0.0000 -76831.5654 0.0000 -76831.5654 -76831.5654 0.0000 -4343.6122 -4330.6377 329585.6008 -4343.6122 -4330.6377 LINE MINIMIZER BRACKET: DX 8.3546e-07 7.51914e-05 DU -0.000585113 0.0255158 DUDX 24.8505 29.3699 436.074 PRESSURE: 2886 -4469.73 -103.543 -38.7282 -103.543 -4493.22 3.89007 -38.7282 3.89007 -4067.85 GPRESSURE: 2886 -4456.69 -108.734 -39.7608 -100.651 -4479.55 1.04342 -35.7986 4.69868 -4055.65 ENERGY: 2886 2589.8367 3617.9629 5551.4333 9.4876 -90900.8079 2300.5214 0.0000 0.0000 0.0000 -76831.5660 0.0000 -76831.5660 -76831.5660 0.0000 -4343.6020 -4330.6306 329585.6008 -4343.6020 -4330.6306 LINE MINIMIZER REDUCING GRADIENT FROM 5377.75 TO 5.37775 PRESSURE: 2887 -4460.24 -101.166 -39.8403 -101.166 -4482.35 3.96296 -39.8403 3.96296 -4060.07 GPRESSURE: 2887 -4453.2 -105.744 -40.7843 -98.0122 -4475.35 1.48356 -36.4446 5.31322 -4054.72 ENERGY: 2887 2587.6664 3618.1295 5551.4117 9.4767 -90901.7551 2301.5646 0.0000 0.0000 0.0000 -76833.5062 0.0000 -76833.5062 -76833.5062 0.0000 -4334.2191 -4327.7564 329585.6008 -4334.2191 -4327.7564 PRESSURE: 2888 -4452.07 -98.7806 -40.9746 -98.7806 -4472.77 4.09927 -40.9746 4.09927 -4053.44 GPRESSURE: 2888 -4449.84 -102.751 -41.8047 -95.3653 -4471.24 1.9365 -37.0916 5.92662 -4053.79 ENERGY: 2888 2586.4058 3618.5868 5551.4056 9.4799 -90902.8124 2302.8053 0.0000 0.0000 0.0000 -76834.1290 0.0000 -76834.1290 -76834.1290 0.0000 -4326.0919 -4324.9542 329585.6008 -4326.0919 -4324.9542 PRESSURE: 2889 -4439.48 -93.67 -43.2503 -93.67 -4457.19 4.39388 -43.2503 4.39388 -4043.38 GPRESSURE: 2889 -4443.35 -96.4324 -43.7887 -89.7388 -4462.95 2.73927 -38.3318 7.00382 -4051.64 ENERGY: 2889 2586.6224 3620.3747 5551.4403 9.5290 -90905.0864 2305.9352 0.0000 0.0000 0.0000 -76831.1848 0.0000 -76831.1848 -76831.1848 0.0000 -4313.3496 -4319.3133 329585.6008 -4313.3496 -4319.3133 LINE MINIMIZER BRACKET: DX 0.000499396 0.000998791 DU -0.622775 2.94421 DUDX -2630.19 144.881 5801.3 PRESSURE: 2890 -4452.83 -99.0242 -40.8596 -99.0242 -4473.69 4.09519 -40.8596 4.09519 -4054.03 GPRESSURE: 2890 -4450.17 -103.055 -41.7027 -95.6347 -4471.67 1.90272 -37.0263 5.87608 -4053.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 2586.4908 3618.5280 5551.4055 9.4789 -90902.7022 2302.6720 0.0000 0.0000 0.0000 -76834.1269 0.0000 -76834.1269 -76834.1269 0.0000 -4326.8490 -4325.2319 329585.6008 -4326.8490 -4325.2319 LINE MINIMIZER BRACKET: DX 4.99396e-05 0.000998791 DU -0.00208199 2.94421 DUDX -133.902 144.881 5801.3 PRESSURE: 2891 -4452.36 -98.878 -40.9303 -98.878 -4473.12 4.09459 -40.9303 4.09459 -4053.68 GPRESSURE: 2891 -4449.96 -102.872 -41.7655 -95.4731 -4471.4 1.92043 -37.0661 5.90392 -4053.83 ENERGY: 2891 2586.4377 3618.5636 5551.4056 9.4795 -90902.7713 2302.7533 0.0000 0.0000 0.0000 -76834.1316 0.0000 -76834.1316 -76834.1316 0.0000 -4326.3865 -4325.0641 329585.6008 -4326.3865 -4325.0641 LINE MINIMIZER BRACKET: DX 3.05494e-05 1.93902e-05 DU -0.00472781 0.00264582 DUDX -133.902 36.6532 144.881 PRESSURE: 2892 -4452.41 -98.8958 -40.923 -98.8958 -4473.19 4.09517 -40.923 4.09517 -4053.72 GPRESSURE: 2892 -4449.99 -102.893 -41.7589 -95.4926 -4471.44 1.91903 -37.0614 5.90157 -4053.83 ENERGY: 2892 2586.4429 3618.5600 5551.4055 9.4794 -90902.7706 2302.7452 0.0000 0.0000 0.0000 -76834.1376 0.0000 -76834.1376 -76834.1376 0.0000 -4326.4398 -4325.0880 329585.6008 -4326.4398 -4325.0880 LINE MINIMIZER BRACKET: DX 2.74944e-05 3.05494e-06 DU -0.0106685 0.00594065 DUDX -133.902 19.4961 36.6532 PRESSURE: 2893 -4452.45 -98.9079 -40.9178 -98.9079 -4473.25 4.09469 -40.9178 4.09469 -4053.75 GPRESSURE: 2893 -4450.01 -102.909 -41.7546 -95.5063 -4471.47 1.91703 -37.0592 5.89829 -4053.84 ENERGY: 2893 2586.4475 3618.5568 5551.4055 9.4794 -90902.7662 2302.7378 0.0000 0.0000 0.0000 -76834.1391 0.0000 -76834.1391 -76834.1391 0.0000 -4326.4834 -4325.1054 329585.6008 -4326.4834 -4325.1054 LINE MINIMIZER BRACKET: DX 2.4745e-05 2.74944e-06 DU -0.0122155 0.00154708 DUDX -133.902 4.19279 19.4961 LINE MINIMIZER REDUCING GRADIENT FROM 5689.47 TO 5.68947 PRESSURE: 2894 -4445.12 -100.706 -43.3704 -100.706 -4465.11 6.17935 -43.3704 6.17935 -4053.55 GPRESSURE: 2894 -4445.76 -103.406 -44.0281 -96.4929 -4466.31 2.69693 -39.6482 6.93536 -4057.21 ENERGY: 2894 2586.6303 3618.8240 5551.3413 9.4818 -90906.7979 2304.3194 0.0000 0.0000 0.0000 -76836.2010 0.0000 -76836.2010 -76836.2010 0.0000 -4321.2601 -4323.0925 329585.6008 -4321.2601 -4323.0925 PRESSURE: 2895 -4438.78 -102.539 -45.9312 -102.539 -4458.34 8.32041 -45.9312 8.32041 -4054.58 GPRESSURE: 2895 -4441.23 -103.93 -46.3823 -97.517 -4461.24 3.48343 -42.3127 7.96816 -4060.57 ENERGY: 2895 2587.7448 3619.3614 5551.2887 9.4927 -90910.8406 2306.1164 0.0000 0.0000 0.0000 -76836.8365 0.0000 -76836.8365 -76836.8365 0.0000 -4317.2316 -4321.0153 329585.6008 -4317.2316 -4321.0153 PRESSURE: 2896 -4430 -106.164 -51.0983 -106.164 -4448.37 12.5472 -51.0983 12.5472 -4060.22 GPRESSURE: 2896 -4432.25 -104.946 -51.0289 -99.5006 -4450.87 4.83398 -47.5983 9.77575 -4067.11 ENERGY: 2896 2592.7783 3621.2434 5551.2183 9.5397 -90919.0935 2310.4163 0.0000 0.0000 0.0000 -76833.8975 0.0000 -76833.8975 -76833.8975 0.0000 -4312.8631 -4316.7469 329585.6008 -4312.8631 -4316.7469 LINE MINIMIZER BRACKET: DX 0.000483825 0.000967651 DU -0.635446 2.93899 DUDX -2829.99 56.6714 5938.59 PRESSURE: 2897 -4439.35 -102.344 -45.6709 -102.344 -4458.93 8.11489 -45.6709 8.11489 -4054.41 GPRESSURE: 2897 -4441.68 -103.865 -46.1454 -97.4038 -4461.72 3.41654 -42.044 7.87424 -4060.22 ENERGY: 2897 2587.5914 3619.2956 5551.2935 9.4912 -90910.4216 2305.9266 0.0000 0.0000 0.0000 -76836.8233 0.0000 -76836.8233 -76836.8233 0.0000 -4317.5644 -4321.2102 329585.6008 -4317.5644 -4321.2102 LINE MINIMIZER BRACKET: DX 4.83825e-05 0.000967651 DU -0.0131636 2.93899 DUDX -233.586 56.6714 5938.59 PRESSURE: 2898 -4438.83 -102.518 -45.9099 -102.518 -4458.39 8.29824 -45.9099 8.29824 -4054.56 GPRESSURE: 2898 -4441.27 -103.921 -46.3634 -97.5045 -4461.28 3.47513 -42.2899 7.95779 -4060.53 ENERGY: 2898 2587.7291 3619.3547 5551.2892 9.4925 -90910.7941 2306.0973 0.0000 0.0000 0.0000 -76836.8312 0.0000 -76836.8312 -76836.8312 0.0000 -4317.2589 -4321.0293 329585.6008 -4317.2589 -4321.0293 LINE MINIMIZER BRACKET: DX 4.83825e-06 0.000967651 DU -0.00526159 2.93899 DUDX 27.6786 56.6714 5938.59 PRESSURE: 2899 -4438.78 -102.539 -45.9312 -102.539 -4458.34 8.32041 -45.9312 8.32041 -4054.58 GPRESSURE: 2899 -4441.23 -103.93 -46.3823 -97.517 -4461.24 3.48343 -42.3127 7.96815 -4060.57 ENERGY: 2899 2587.7448 3619.3614 5551.2887 9.4927 -90910.8406 2306.1164 0.0000 0.0000 0.0000 -76836.8365 0.0000 -76836.8365 -76836.8365 0.0000 -4317.2316 -4321.0153 329585.6008 -4317.2316 -4321.0153 LINE MINIMIZER REDUCING GRADIENT FROM 5523.58 TO 5.52358 PRESSURE: 2900 -4438.15 -102.92 -44.3453 -102.92 -4457.78 5.46203 -44.3453 5.46203 -4042.87 GPRESSURE: 2900 -4439.98 -103.703 -46.2179 -97.4843 -4459.62 0.683521 -41.474 4.81337 -4049.05 TIMING: 2900 CPU: 28.7799, 0.00963978/step Wall: 28.7799, 0.00963978/step, 0.00294549 hours remaining, 3658.347656 MB of memory 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 2589.1455 3619.6560 5551.1858 9.4862 -90915.9537 2307.7202 0.0000 0.0000 0.0000 -76838.7600 0.0000 -76838.7600 -76838.7600 0.0000 -4312.9347 -4316.2145 329585.6008 -4312.9347 -4316.2145 PRESSURE: 2901 -4438.81 -103.291 -42.75 -103.291 -4458.58 2.63441 -42.75 2.63441 -4032.47 GPRESSURE: 2901 -4438.75 -103.472 -45.9919 -97.4486 -4458.08 -2.13382 -40.5818 1.63249 -4037.58 ENERGY: 2901 2591.4918 3620.2493 5551.0949 9.4927 -90921.1680 2309.5305 0.0000 0.0000 0.0000 -76839.3088 0.0000 -76839.3088 -76839.3088 0.0000 -4309.9497 -4311.4724 329585.6008 -4309.9497 -4311.4724 PRESSURE: 2902 -4443.88 -103.928 -39.6759 -103.928 -4463.89 -2.92387 -39.6759 -2.92387 -4015.43 GPRESSURE: 2902 -4436.27 -102.937 -45.4993 -97.2843 -4454.94 -7.82296 -38.7715 -4.79474 -4014.71 ENERGY: 2902 2599.0311 3622.3285 5550.9494 9.5445 -90931.7825 2313.8212 0.0000 0.0000 0.0000 -76836.1078 0.0000 -76836.1078 -76836.1078 0.0000 -4307.7315 -4301.9748 329585.6008 -4307.7315 -4301.9748 LINE MINIMIZER BRACKET: DX 0.000485751 0.000971503 DU -0.548812 3.20098 DUDX -2581.31 385.05 6415.15 PRESSURE: 2903 -4438.63 -103.239 -42.9692 -103.239 -4458.38 3.00803 -42.9692 3.00803 -4033.7 GPRESSURE: 2903 -4438.89 -103.495 -46.0398 -97.4457 -4458.25 -1.75869 -40.7124 2.05387 -4039.02 ENERGY: 2903 2591.1411 3620.1574 5551.1058 9.4911 -90920.4820 2309.2886 0.0000 0.0000 0.0000 -76839.2980 0.0000 -76839.2980 -76839.2980 0.0000 -4310.2358 -4312.0521 329585.6008 -4310.2358 -4312.0521 LINE MINIMIZER BRACKET: DX 6.17342e-05 0.000971503 DU -0.0108374 3.20098 DUDX 6.36731 385.05 6415.15 PRESSURE: 2904 -4438.81 -103.291 -42.75 -103.291 -4458.58 2.63441 -42.75 2.63441 -4032.47 GPRESSURE: 2904 -4438.75 -103.472 -45.9919 -97.4486 -4458.08 -2.13381 -40.5818 1.63249 -4037.58 ENERGY: 2904 2591.4918 3620.2493 5551.0949 9.4927 -90921.1680 2309.5305 0.0000 0.0000 0.0000 -76839.3088 0.0000 -76839.3088 -76839.3088 0.0000 -4309.9497 -4311.4724 329585.6008 -4309.9497 -4311.4724 LINE MINIMIZER REDUCING GRADIENT FROM 5556.56 TO 5.55656 PRESSURE: 2905 -4439.48 -101.497 -40.9352 -101.497 -4453.75 -0.422103 -40.9352 -0.422103 -4030.72 GPRESSURE: 2905 -4439.99 -102.154 -45.4622 -96.2884 -4454.29 -2.98025 -39.0291 -0.0387967 -4034.1 ENERGY: 2905 2590.9778 3620.4423 5550.9573 9.5133 -90924.3070 2311.2205 0.0000 0.0000 0.0000 -76841.1957 0.0000 -76841.1957 -76841.1957 0.0000 -4307.9837 -4309.4616 329585.6008 -4307.9837 -4309.4616 PRESSURE: 2906 -4441.64 -99.7321 -39.1306 -99.7321 -4450.39 -3.47505 -39.1306 -3.47505 -4030.32 GPRESSURE: 2906 -4441.36 -100.888 -44.8935 -95.1733 -4450.62 -3.87126 -37.4469 -1.76513 -4030.65 ENERGY: 2906 2591.4480 3620.9008 5550.8345 9.5505 -90927.5599 2313.1106 0.0000 0.0000 0.0000 -76841.7154 0.0000 -76841.7154 -76841.7154 0.0000 -4307.4533 -4307.5435 329585.6008 -4307.4533 -4307.5435 PRESSURE: 2907 -4450.08 -96.1827 -35.6284 -96.1827 -4447.39 -9.77086 -35.6284 -9.77086 -4033.09 GPRESSURE: 2907 -4444.16 -98.423 -43.6912 -92.9711 -4442.91 -5.98993 -34.256 -5.60566 -4023.3 ENERGY: 2907 2595.3515 3622.6135 5550.6333 9.6747 -90934.0015 2317.5331 0.0000 0.0000 0.0000 -76838.1954 0.0000 -76838.1954 -76838.1954 0.0000 -4310.1870 -4303.4586 329585.6008 -4310.1870 -4303.4586 LINE MINIMIZER BRACKET: DX 0.0004669 0.000933801 DU -0.519688 3.52 DUDX -2468.48 643.526 6958.79 PRESSURE: 2908 -4441.12 -100.052 -39.4775 -100.052 -4450.91 -2.93104 -39.4775 -2.93104 -4030.25 GPRESSURE: 2908 -4441.09 -101.115 -45.0151 -95.3731 -4451.29 -3.71688 -37.758 -1.45815 -4031.23 ENERGY: 2908 2591.2882 3620.7970 5550.8559 9.5425 -90926.9393 2312.7490 0.0000 0.0000 0.0000 -76841.7068 0.0000 -76841.7068 -76841.7068 0.0000 -4307.4243 -4307.8697 329585.6008 -4307.4243 -4307.8697 LINE MINIMIZER BRACKET: DX 8.55246e-05 0.000933801 DU -0.00859877 3.52 DUDX 71.4774 643.526 6958.79 PRESSURE: 2909 -4441.64 -99.7321 -39.1306 -99.7321 -4450.39 -3.47505 -39.1306 -3.47505 -4030.32 GPRESSURE: 2909 -4441.36 -100.888 -44.8935 -95.1733 -4450.62 -3.87126 -37.4469 -1.76514 -4030.65 ENERGY: 2909 2591.4480 3620.9008 5550.8345 9.5505 -90927.5599 2313.1106 0.0000 0.0000 0.0000 -76841.7154 0.0000 -76841.7154 -76841.7154 0.0000 -4307.4533 -4307.5435 329585.6008 -4307.4533 -4307.5435 LINE MINIMIZER REDUCING GRADIENT FROM 5167.85 TO 5.16785 PRESSURE: 2910 -4439.34 -100.179 -39.3805 -100.179 -4444.03 -4.14512 -39.3805 -4.14512 -4032.15 GPRESSURE: 2910 -4442.68 -101.253 -44.7056 -96.5247 -4448.1 -2.64042 -37.5468 -0.966545 -4034.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 2589.5591 3620.2794 5550.6809 9.5616 -90928.6379 2315.0708 0.0000 0.0000 0.0000 -76843.4861 0.0000 -76843.4861 -76843.4861 0.0000 -4305.1718 -4308.2794 329585.6008 -4305.1718 -4308.2794 PRESSURE: 2911 -4438.51 -100.572 -39.6811 -100.572 -4438.9 -4.81216 -39.6811 -4.81216 -4035.38 GPRESSURE: 2911 -4444.15 -101.6 -44.5357 -97.8358 -4445.5 -1.45737 -37.6753 -0.216368 -4037.6 ENERGY: 2911 2588.5639 3619.9210 5550.5403 9.5837 -90929.7860 2317.1927 0.0000 0.0000 0.0000 -76843.9844 0.0000 -76843.9844 -76843.9844 0.0000 -4304.2638 -4309.0854 329585.6008 -4304.2638 -4309.0854 PRESSURE: 2912 -4440.56 -101.195 -40.2242 -101.195 -4432.79 -5.90922 -40.2242 -5.90922 -4045.52 GPRESSURE: 2912 -4446.84 -102.203 -44.0452 -100.359 -4440.57 0.995451 -37.7975 1.36328 -4044.48 ENERGY: 2912 2589.2508 3619.9948 5550.2985 9.6615 -90932.0738 2321.9455 0.0000 0.0000 0.0000 -76840.9227 0.0000 -76840.9227 -76840.9227 0.0000 -4306.2911 -4310.6282 329585.6008 -4306.2911 -4310.6282 LINE MINIMIZER BRACKET: DX 0.00047185 0.0009437 DU -0.4983 3.06171 DUDX -2380.61 415.414 6050.45 PRESSURE: 2913 -4438.55 -100.528 -39.6463 -100.528 -4439.56 -4.68905 -39.6463 -4.68905 -4034.85 GPRESSURE: 2913 -4443.95 -101.56 -44.5702 -97.6617 -4445.88 -1.59477 -37.6655 -0.288514 -4037.1 ENERGY: 2913 2588.6502 3619.9556 5550.5594 9.5799 -90929.6290 2316.8832 0.0000 0.0000 0.0000 -76844.0007 0.0000 -76844.0007 -76844.0007 0.0000 -4304.3198 -4308.9774 329585.6008 -4304.3198 -4308.9774 LINE MINIMIZER BRACKET: DX 0.000405245 6.66045e-05 DU -0.514578 0.0162776 DUDX -2380.61 20.0665 415.414 PRESSURE: 2914 -4438.62 -100.505 -39.612 -100.505 -4439.98 -4.61623 -39.612 -4.61623 -4034.54 GPRESSURE: 2914 -4443.85 -101.541 -44.5766 -97.5607 -4446.12 -1.67871 -37.6461 -0.335852 -4036.8 ENERGY: 2914 2588.7115 3619.9793 5550.5711 9.5777 -90929.5439 2316.6965 0.0000 0.0000 0.0000 -76844.0078 0.0000 -76844.0078 -76844.0078 0.0000 -4304.3785 -4308.9239 329585.6008 -4304.3785 -4308.9239 LINE MINIMIZER BRACKET: DX 0.000364721 4.05245e-05 DU -0.52172 0.00714183 DUDX -2380.61 -220.609 20.0665 PRESSURE: 2915 -4438.6 -100.516 -39.6203 -100.516 -4439.84 -4.64124 -39.6203 -4.64124 -4034.62 GPRESSURE: 2915 -4443.88 -101.55 -44.5734 -97.5932 -4446.03 -1.65978 -37.6497 -0.327977 -4036.88 ENERGY: 2915 2588.6938 3619.9725 5550.5678 9.5783 -90929.5637 2316.7482 0.0000 0.0000 0.0000 -76844.0030 0.0000 -76844.0030 -76844.0030 0.0000 -4304.3568 -4308.9340 329585.6008 -4304.3568 -4308.9340 LINE MINIMIZER BRACKET: DX 0.000364721 1.1264e-05 DU -0.52172 0.00484591 DUDX -2380.61 -220.609 -153.711 PRESSURE: 2916 -4438.62 -100.505 -39.612 -100.505 -4439.98 -4.61623 -39.612 -4.61623 -4034.54 GPRESSURE: 2916 -4443.85 -101.541 -44.5766 -97.5607 -4446.12 -1.6787 -37.6461 -0.335858 -4036.8 ENERGY: 2916 2588.7115 3619.9793 5550.5711 9.5777 -90929.5439 2316.6965 0.0000 0.0000 0.0000 -76844.0078 0.0000 -76844.0078 -76844.0078 0.0000 -4304.3785 -4308.9239 329585.6008 -4304.3785 -4308.9239 LINE MINIMIZER REDUCING GRADIENT FROM 5570.69 TO 5.57069 PRESSURE: 2917 -4440.16 -99.7695 -39.6066 -99.7695 -4444.92 -5.4592 -39.6066 -5.4592 -4030.2 GPRESSURE: 2917 -4445.95 -99.6476 -43.1971 -96.8518 -4451.08 -2.87622 -37.5515 -1.35775 -4033.43 ENERGY: 2917 2587.8307 3619.1669 5550.4309 9.5481 -90931.5880 2318.5857 0.0000 0.0000 0.0000 -76846.0257 0.0000 -76846.0257 -76846.0257 0.0000 -4305.0923 -4310.1518 329585.6008 -4305.0923 -4310.1518 PRESSURE: 2918 -4442.87 -99.0961 -39.6044 -99.0961 -4451.24 -6.14726 -39.6044 -6.14726 -4026.97 GPRESSURE: 2918 -4448 -97.8411 -41.8051 -96.2281 -4456.18 -3.96958 -37.4423 -2.27128 -4029.97 ENERGY: 2918 2587.9317 3618.6801 5550.3068 9.5296 -90933.5985 2320.6049 0.0000 0.0000 0.0000 -76846.5453 0.0000 -76846.5453 -76846.5453 0.0000 -4307.0274 -4311.3821 329585.6008 -4307.0274 -4311.3821 PRESSURE: 2919 -4452.35 -97.5803 -39.4849 -97.5803 -4467.74 -7.38796 -39.4849 -7.38796 -4024.59 GPRESSURE: 2919 -4452.51 -94.1081 -38.8141 -94.88 -4466.57 -6.17877 -37.0602 -4.13341 -4023.47 ENERGY: 2919 2591.0840 3618.6856 5550.1070 9.5256 -90937.8124 2325.0477 0.0000 0.0000 0.0000 -76843.3625 0.0000 -76843.3625 -76843.3625 0.0000 -4314.8939 -4314.1838 329585.6008 -4314.8939 -4314.1838 LINE MINIMIZER BRACKET: DX 0.000486341 0.000972682 DU -0.519518 3.18279 DUDX -2602.14 374.262 6364.56 PRESSURE: 2920 -4442.44 -99.2009 -39.5955 -99.2009 -4450.36 -6.05679 -39.5955 -6.05679 -4027.33 GPRESSURE: 2920 -4447.72 -98.0934 -41.9786 -96.3253 -4455.53 -3.82368 -37.4486 -2.14888 -4030.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 2587.8632 3618.7249 5550.3220 9.5313 -90933.3424 2320.3355 0.0000 0.0000 0.0000 -76846.5655 0.0000 -76846.5655 -76846.5655 0.0000 -4306.7109 -4311.2264 329585.6008 -4306.7109 -4311.2264 LINE MINIMIZER BRACKET: DX 0.000423249 6.30923e-05 DU -0.539746 0.0202282 DUDX -2602.14 -12.2485 374.262 PRESSURE: 2921 -4442.48 -99.1893 -39.5909 -99.1893 -4450.44 -6.06391 -39.5909 -6.06391 -4027.29 GPRESSURE: 2921 -4447.75 -98.0671 -41.9558 -96.3147 -4455.59 -3.836 -37.4422 -2.15918 -4030.38 ENERGY: 2921 2587.8693 3618.7202 5550.3205 9.5312 -90933.3646 2320.3624 0.0000 0.0000 0.0000 -76846.5611 0.0000 -76846.5611 -76846.5611 0.0000 -4306.7375 -4311.2379 329585.6008 -4306.7375 -4311.2379 LINE MINIMIZER BRACKET: DX 0.000423249 6.30923e-06 DU -0.539746 0.00437658 DUDX -2602.14 -12.2485 26.3976 PRESSURE: 2922 -4442.44 -99.1994 -39.5954 -99.1994 -4450.38 -6.05814 -39.5954 -6.05814 -4027.32 GPRESSURE: 2922 -4447.73 -98.0905 -41.9766 -96.324 -4455.54 -3.82557 -37.4483 -2.15049 -4030.42 ENERGY: 2922 2587.8638 3618.7244 5550.3219 9.5313 -90933.3456 2320.3382 0.0000 0.0000 0.0000 -76846.5660 0.0000 -76846.5660 -76846.5660 0.0000 -4306.7147 -4311.2286 329585.6008 -4306.7147 -4311.2286 LINE MINIMIZER BRACKET: DX 6.30923e-07 5.67831e-06 DU -0.000514461 0.00489104 DUDX -12.2485 -8.37931 26.3976 PRESSURE: 2923 -4442.45 -99.1983 -39.5946 -99.1983 -4450.38 -6.05908 -39.5946 -6.05908 -4027.32 GPRESSURE: 2923 -4447.73 -98.0881 -41.9743 -96.3229 -4455.54 -3.82701 -37.4474 -2.15169 -4030.42 ENERGY: 2923 2587.8643 3618.7240 5550.3217 9.5313 -90933.3485 2320.3406 0.0000 0.0000 0.0000 -76846.5665 0.0000 -76846.5665 -76846.5665 0.0000 -4306.7181 -4311.2307 329585.6008 -4306.7181 -4311.2307 LINE MINIMIZER BRACKET: DX 5.67831e-07 5.11048e-06 DU -0.000520397 0.00541144 DUDX -8.37931 -4.89825 26.3976 LINE MINIMIZER REDUCING GRADIENT FROM 5920.36 TO 5.92036 PRESSURE: 2924 -4453.54 -97.2542 -39.3119 -97.2542 -4458.29 -6.64235 -39.3119 -6.64235 -4035.92 GPRESSURE: 2924 -4451.75 -95.3763 -40.8292 -93.9989 -4456.63 -5.6355 -37.4171 -3.90362 -4032.11 ENERGY: 2924 2588.8084 3618.8095 5550.2023 9.5182 -90938.0163 2322.0270 0.0000 0.0000 0.0000 -76848.6509 0.0000 -76848.6509 -76848.6509 0.0000 -4315.9167 -4313.4958 329585.6008 -4315.9167 -4313.4958 PRESSURE: 2925 -4466.02 -95.3455 -39.0253 -95.3455 -4467.63 -7.23497 -39.0253 -7.23497 -4046.01 GPRESSURE: 2925 -4455.82 -92.7118 -39.6617 -91.7218 -4457.81 -7.50586 -37.3831 -5.71737 -4033.97 ENERGY: 2925 2590.6136 3619.1997 5550.0992 9.5193 -90942.7498 2323.8518 0.0000 0.0000 0.0000 -76849.4662 0.0000 -76849.4662 -76849.4662 0.0000 -4326.5545 -4315.8657 329585.6008 -4326.5545 -4315.8657 PRESSURE: 2926 -4494.99 -91.2544 -38.2829 -91.2544 -4490.3 -8.06298 -38.2829 -8.06298 -4070.02 GPRESSURE: 2926 -4464 -87.1572 -37.1195 -86.953 -4460.12 -11.0643 -37.1288 -9.14951 -4037.49 ENERGY: 2926 2596.8263 3620.8945 5549.9425 9.5643 -90952.1030 2327.9328 0.0000 0.0000 0.0000 -76846.9426 0.0000 -76846.9426 -76846.9426 0.0000 -4351.7696 -4320.5367 329585.6008 -4351.7696 -4320.5367 LINE MINIMIZER BRACKET: DX 0.000459808 0.000919615 DU -0.815344 2.52367 DUDX -3072.6 -208.491 5584.45 PRESSURE: 2927 -4468.67 -94.9642 -38.9591 -94.9642 -4469.63 -7.32619 -38.9591 -7.32619 -4048.16 GPRESSURE: 2927 -4456.63 -92.182 -39.4187 -91.2679 -4458.01 -7.86081 -37.37 -6.06051 -4034.31 ENERGY: 2927 2591.0783 3619.3143 5550.0806 9.5213 -90943.6757 2324.2337 0.0000 0.0000 0.0000 -76849.4476 0.0000 -76849.4476 -76849.4476 0.0000 -4328.8209 -4316.3195 329585.6008 -4328.8209 -4316.3195 LINE MINIMIZER BRACKET: DX 0.000459808 9.19615e-05 DU -0.815344 0.018654 DUDX -3072.6 -208.491 366.539 PRESSURE: 2928 -4466.67 -95.2568 -39.0025 -95.2568 -4468.13 -7.27983 -39.0025 -7.27983 -4046.55 GPRESSURE: 2928 -4456 -92.5855 -39.5941 -91.6131 -4457.85 -7.61735 -37.3739 -5.8254 -4034.06 ENERGY: 2928 2590.7281 3619.2275 5550.0945 9.5198 -90942.9755 2323.9480 0.0000 0.0000 0.0000 -76849.4577 0.0000 -76849.4577 -76849.4577 0.0000 -4327.1133 -4315.9707 329585.6008 -4327.1133 -4315.9707 LINE MINIMIZER BRACKET: DX 0.000459808 2.33059e-05 DU -0.815344 0.00857119 DUDX -3072.6 -208.491 -62.7263 PRESSURE: 2929 -4466.02 -95.3455 -39.0253 -95.3455 -4467.63 -7.23497 -39.0253 -7.23497 -4046.01 GPRESSURE: 2929 -4455.82 -92.7118 -39.6617 -91.7218 -4457.81 -7.50587 -37.3831 -5.71737 -4033.97 ENERGY: 2929 2590.6136 3619.1997 5550.0992 9.5193 -90942.7498 2323.8518 0.0000 0.0000 0.0000 -76849.4662 0.0000 -76849.4662 -76849.4662 0.0000 -4326.5545 -4315.8657 329585.6008 -4326.5545 -4315.8657 LINE MINIMIZER REDUCING GRADIENT FROM 5574.04 TO 5.57404 PRESSURE: 2930 -4474.58 -96.3283 -39.6265 -96.3283 -4466.53 -7.86006 -39.6265 -7.86006 -4056.21 GPRESSURE: 2930 -4457.57 -93.9937 -40.746 -93.1669 -4452.04 -7.5692 -38.9082 -6.23279 -4038.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 2591.7964 3619.5710 5549.9926 9.5359 -90947.5323 2325.1909 0.0000 0.0000 0.0000 -76851.4455 0.0000 -76851.4455 -76851.4455 0.0000 -4332.4386 -4316.1476 329585.6008 -4332.4386 -4316.1476 PRESSURE: 2931 -4484.2 -97.1242 -40.2429 -97.1242 -4466.79 -8.3012 -40.2429 -8.3012 -4067.63 GPRESSURE: 2931 -4459.16 -95.1046 -41.8509 -94.4473 -4446.38 -7.50583 -40.4586 -6.60984 -4043.7 ENERGY: 2931 2593.9507 3620.2144 5549.8983 9.5626 -90952.2864 2326.6693 0.0000 0.0000 0.0000 -76851.9909 0.0000 -76851.9909 -76851.9909 0.0000 -4339.5408 -4316.4108 329585.6008 -4339.5408 -4316.4108 PRESSURE: 2932 -4507.34 -98.6614 -41.4511 -98.6614 -4471.43 -9.02069 -41.4511 -9.02069 -4094.37 GPRESSURE: 2932 -4462.53 -97.3276 -44.0132 -97.0211 -4435.39 -7.37687 -43.5392 -7.34687 -4053.66 ENERGY: 2932 2601.1812 3622.3157 5549.7471 9.6473 -90961.9874 2330.0568 0.0000 0.0000 0.0000 -76849.0392 0.0000 -76849.0392 -76849.0392 0.0000 -4357.7115 -4317.1944 329585.6008 -4357.7115 -4317.1944 LINE MINIMIZER BRACKET: DX 0.000479034 0.000958068 DU -0.545428 2.95172 DUDX -2690.88 199.201 6011.12 PRESSURE: 2933 -4483.17 -97.0529 -40.175 -97.0529 -4466.66 -8.24933 -40.175 -8.24933 -4066.44 GPRESSURE: 2933 -4458.99 -95.0012 -41.7336 -94.3261 -4446.9 -7.50249 -40.2969 -6.56152 -4043.22 ENERGY: 2933 2593.6916 3620.1379 5549.9072 9.5595 -90951.7957 2326.5151 0.0000 0.0000 0.0000 -76851.9845 0.0000 -76851.9845 -76851.9845 0.0000 -4338.7564 -4316.3665 329585.6008 -4338.7564 -4316.3665 LINE MINIMIZER BRACKET: DX 4.79034e-05 0.000958068 DU -0.00644753 2.95172 DUDX -90.317 199.201 6011.12 PRESSURE: 2934 -4483.89 -97.1012 -40.2248 -97.1012 -4466.75 -8.2949 -40.2248 -8.2949 -4067.26 GPRESSURE: 2934 -4459.1 -95.0717 -41.8173 -94.4086 -4446.53 -7.51379 -40.4128 -6.6042 -4043.54 ENERGY: 2934 2593.8724 3620.1913 5549.9009 9.5617 -90952.1358 2326.6232 0.0000 0.0000 0.0000 -76851.9863 0.0000 -76851.9863 -76851.9863 0.0000 -4339.3005 -4316.3925 329585.6008 -4339.3005 -4316.3925 LINE MINIMIZER BRACKET: DX 1.42938e-05 0.000958068 DU -0.00464142 2.95172 DUDX 112.927 199.201 6011.12 PRESSURE: 2935 -4484.2 -97.1242 -40.2429 -97.1242 -4466.79 -8.3012 -40.2429 -8.3012 -4067.63 GPRESSURE: 2935 -4459.16 -95.1046 -41.8509 -94.4473 -4446.38 -7.50583 -40.4587 -6.60985 -4043.7 ENERGY: 2935 2593.9507 3620.2144 5549.8983 9.5626 -90952.2864 2326.6693 0.0000 0.0000 0.0000 -76851.9909 0.0000 -76851.9909 -76851.9909 0.0000 -4339.5408 -4316.4108 329585.6008 -4339.5408 -4316.4108 LINE MINIMIZER REDUCING GRADIENT FROM 6328.82 TO 6.32882 PRESSURE: 2936 -4481.29 -97.5227 -41.3238 -97.5227 -4462.84 -9.19439 -41.3238 -9.19439 -4057.3 GPRESSURE: 2936 -4457.49 -95.5555 -43.1039 -95.6114 -4445.39 -7.67364 -42.0601 -6.82768 -4036.99 ENERGY: 2936 2593.6407 3620.0507 5549.8111 9.5745 -90955.1964 2328.0647 0.0000 0.0000 0.0000 -76854.0547 0.0000 -76854.0547 -76854.0547 0.0000 -4333.8091 -4313.2890 329585.6008 -4333.8091 -4313.2890 PRESSURE: 2937 -4479.79 -97.8411 -42.3166 -97.8411 -4460.38 -9.97121 -42.3166 -9.97121 -4048.47 GPRESSURE: 2937 -4455.76 -95.9492 -44.2714 -96.7293 -4444.4 -7.79246 -43.5943 -6.9955 -4030.33 ENERGY: 2937 2594.2788 3620.1371 5549.7357 9.5939 -90958.1191 2329.6439 0.0000 0.0000 0.0000 -76854.7297 0.0000 -76854.7297 -76854.7297 0.0000 -4329.5467 -4310.1630 329585.6008 -4329.5467 -4310.1630 PRESSURE: 2938 -4481.45 -98.4077 -44.083 -98.4077 -4459.94 -11.2435 -44.083 -11.2435 -4035.23 GPRESSURE: 2938 -4452.59 -96.7589 -46.4032 -99.0038 -4442.38 -7.95672 -46.4706 -7.24752 -4017.05 ENERGY: 2938 2598.4105 3621.0607 5549.6200 9.6554 -90964.1100 2333.3655 0.0000 0.0000 0.0000 -76851.9979 0.0000 -76851.9979 -76851.9979 0.0000 -4325.5412 -4304.0077 329585.6008 -4325.5412 -4304.0077 LINE MINIMIZER BRACKET: DX 0.000430858 0.000861715 DU -0.675026 2.73181 DUDX -3151.86 31.98 6443.99 PRESSURE: 2939 -4479.87 -97.822 -42.2377 -97.822 -4460.56 -9.90268 -42.2377 -9.90268 -4049.27 GPRESSURE: 2939 -4455.93 -95.9207 -44.1743 -96.6294 -4444.51 -7.7864 -43.4596 -6.98523 -4030.98 ENERGY: 2939 2594.1722 3620.1172 5549.7427 9.5916 -90957.8217 2329.4777 0.0000 0.0000 0.0000 -76854.7203 0.0000 -76854.7203 -76854.7203 0.0000 -4329.9015 -4310.4710 329585.6008 -4329.9015 -4310.4710 LINE MINIMIZER BRACKET: DX 4.30858e-05 0.000861715 DU -0.00948043 2.73181 DUDX -286.842 31.98 6443.99 PRESSURE: 2940 -4479.79 -97.8375 -42.3067 -97.8375 -4460.39 -9.96157 -42.3067 -9.96157 -4048.55 GPRESSURE: 2940 -4455.77 -95.945 -44.2599 -96.7174 -4444.4 -7.78951 -43.5793 -6.99138 -4030.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 2594.2677 3620.1350 5549.7364 9.5937 -90958.0851 2329.6272 0.0000 0.0000 0.0000 -76854.7252 0.0000 -76854.7252 -76854.7252 0.0000 -4329.5766 -4310.1887 329585.6008 -4329.5766 -4310.1887 LINE MINIMIZER BRACKET: DX 4.30858e-06 0.000861715 DU -0.00453174 2.73181 DUDX 0.0275181 31.98 6443.99 PRESSURE: 2941 -4479.79 -97.8411 -42.3166 -97.8411 -4460.38 -9.97121 -42.3166 -9.97121 -4048.47 GPRESSURE: 2941 -4455.76 -95.9492 -44.2714 -96.7293 -4444.4 -7.79246 -43.5943 -6.9955 -4030.33 ENERGY: 2941 2594.2788 3620.1371 5549.7357 9.5939 -90958.1191 2329.6439 0.0000 0.0000 0.0000 -76854.7297 0.0000 -76854.7297 -76854.7297 0.0000 -4329.5467 -4310.1630 329585.6008 -4329.5467 -4310.1630 LINE MINIMIZER REDUCING GRADIENT FROM 6602.06 TO 6.60206 PRESSURE: 2942 -4468.84 -96.6705 -43.5194 -96.6705 -4448.21 -7.91353 -43.5194 -7.91353 -4034.31 GPRESSURE: 2942 -4454.24 -94.2029 -44.1684 -95.703 -4440.2 -6.98025 -43.9051 -5.18901 -4023.83 ENERGY: 2942 2592.1860 3619.5088 5549.7056 9.5959 -90958.9839 2331.0117 0.0000 0.0000 0.0000 -76856.9760 0.0000 -76856.9760 -76856.9760 0.0000 -4317.1206 -4306.0870 329585.6008 -4317.1206 -4306.0870 PRESSURE: 2943 -4459.24 -95.4332 -44.5942 -95.4332 -4437.64 -5.76069 -44.5942 -5.76069 -4021.59 GPRESSURE: 2943 -4452.58 -92.4273 -43.9364 -94.6459 -4436.07 -6.14474 -44.1012 -3.35081 -4017.28 ENERGY: 2943 2590.9025 3619.1061 5549.6890 9.6071 -90959.8802 2332.5760 0.0000 0.0000 0.0000 -76857.9996 0.0000 -76857.9996 -76857.9996 0.0000 -4306.1553 -4301.9749 329585.6008 -4306.1553 -4301.9749 PRESSURE: 2944 -4444.14 -92.8438 -46.7276 -92.8438 -4421.1 -1.40264 -46.7276 -1.40264 -4000.36 GPRESSURE: 2944 -4448.95 -88.877 -43.4406 -92.5767 -4427.8 -4.62207 -44.492 0.206724 -4003.96 ENERGY: 2944 2590.7663 3618.9809 5549.6958 9.6577 -90961.7141 2336.3000 0.0000 0.0000 0.0000 -76856.3134 0.0000 -76856.3134 -76856.3134 0.0000 -4288.5357 -4293.5709 329585.6008 -4288.5357 -4293.5709 LINE MINIMIZER BRACKET: DX 0.000427514 0.000855028 DU -1.0236 1.68621 DUDX -3750.39 -897.014 4836.89 PRESSURE: 2945 -4456.44 -95.0423 -44.912 -95.0423 -4434.64 -5.13867 -44.912 -5.13867 -4017.91 GPRESSURE: 2945 -4451.97 -91.8786 -43.8476 -94.3193 -4434.77 -5.94814 -44.1438 -2.83822 -4015.22 ENERGY: 2945 2590.6672 3619.0266 5549.6865 9.6126 -90960.1410 2333.1055 0.0000 0.0000 0.0000 -76858.0425 0.0000 -76858.0425 -76858.0425 0.0000 -4302.9962 -4300.6507 329585.6008 -4302.9962 -4300.6507 LINE MINIMIZER BRACKET: DX 0.00013366 0.000721368 DU -0.04293 1.72914 DUDX -897.014 -3.49539 4836.89 LINE MINIMIZER REDUCING GRADIENT FROM 6367.93 TO 6.36793 PRESSURE: 2946 -4450.34 -94.0352 -45.0448 -94.0352 -4421 -2.10165 -45.0448 -2.10165 -4016.57 GPRESSURE: 2946 -4451.1 -90.7878 -43.2971 -93.7801 -4423.7 -3.97864 -43.5918 0.179459 -4016.34 ENERGY: 2946 2589.6624 3619.0069 5549.6928 9.6120 -90962.4113 2334.5427 0.0000 0.0000 0.0000 -76859.8946 0.0000 -76859.8946 -76859.8946 0.0000 -4295.9698 -4297.0481 329585.6008 -4295.9698 -4297.0481 PRESSURE: 2947 -4445.74 -92.8882 -45.0896 -92.8882 -4409.01 0.950546 -45.0896 0.950546 -4016.73 GPRESSURE: 2947 -4450.34 -89.5943 -42.654 -93.152 -4412.84 -2.03747 -42.9571 3.18082 -4017.59 ENERGY: 2947 2589.9049 3619.3502 5549.7136 9.6206 -90964.7883 2336.1644 0.0000 0.0000 0.0000 -76860.0346 0.0000 -76860.0346 -76860.0346 0.0000 -4290.4939 -4293.5905 329585.6008 -4290.4939 -4293.5905 PRESSURE: 2948 -4440.65 -90.7029 -45.0488 -90.7029 -4389.41 7.16511 -45.0488 7.16511 -4021.51 GPRESSURE: 2948 -4448.76 -87.4279 -41.2088 -92.1366 -4391.11 1.85844 -41.5401 9.19493 -4020.42 ENERGY: 2948 2594.1382 3621.1294 5549.7984 9.6653 -90969.5799 2339.9661 0.0000 0.0000 0.0000 -76854.8824 0.0000 -76854.8824 -76854.8824 0.0000 -4283.8565 -4286.7613 329585.6008 -4283.8565 -4286.7613 LINE MINIMIZER BRACKET: DX 0.000434065 0.000868129 DU -0.140046 5.15216 DUDX -2256.28 1857.66 10116.6 PRESSURE: 2949 -4447.52 -93.3574 -45.1152 -93.3574 -4413.99 -0.359383 -45.1152 -0.359383 -4016.49 GPRESSURE: 2949 -4450.65 -90.0749 -42.9749 -93.3936 -4417.52 -2.8685 -43.2727 1.8964 -4017.05 ENERGY: 2949 2589.6491 3619.1595 5549.7030 9.6158 -90963.7873 2335.4509 0.0000 0.0000 0.0000 -76860.2090 0.0000 -76860.2090 -76860.2090 0.0000 -4292.6661 -4295.0744 329585.6008 -4292.6661 -4295.0744 LINE MINIMIZER BRACKET: DX 0.000249149 0.000184916 DU -0.314428 0.174382 DUDX -2256.28 104.128 1857.66 PRESSURE: 2950 -4447.77 -93.425 -45.1128 -93.425 -4414.67 -0.538025 -45.1128 -0.538025 -4016.48 GPRESSURE: 2950 -4450.68 -90.1457 -43.0137 -93.431 -4418.14 -2.98293 -43.308 1.72147 -4016.99 TIMING: 2950 CPU: 29.2652, 0.00970536/step Wall: 29.2652, 0.00970536/step, 0.00283073 hours remaining, 3658.347656 MB of memory 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 2589.6319 3619.1389 5549.7018 9.6153 -90963.6483 2335.3573 0.0000 0.0000 0.0000 -76860.2032 0.0000 -76860.2032 -76860.2032 0.0000 -4292.9737 -4295.2698 329585.6008 -4292.9737 -4295.2698 LINE MINIMIZER BRACKET: DX 2.49149e-05 0.000184916 DU -0.00583199 0.174382 DUDX -132.093 104.128 1857.66 PRESSURE: 2951 -4447.56 -93.3624 -45.1187 -93.3624 -4414.11 -0.387203 -45.1187 -0.387203 -4016.48 GPRESSURE: 2951 -4450.66 -90.0802 -42.9851 -93.3944 -4417.62 -2.8869 -43.2822 1.86916 -4017.04 ENERGY: 2951 2589.6461 3619.1563 5549.7028 9.6157 -90963.7680 2335.4364 0.0000 0.0000 0.0000 -76860.2107 0.0000 -76860.2107 -76860.2107 0.0000 -4292.7156 -4295.1069 329585.6008 -4292.7156 -4295.1069 LINE MINIMIZER BRACKET: DX 2.10794e-05 3.83545e-06 DU -0.00748859 0.0016566 DUDX -132.093 67.7445 104.128 PRESSURE: 2952 -4447.58 -93.3658 -45.1214 -93.3658 -4414.16 -0.401069 -45.1214 -0.401069 -4016.48 GPRESSURE: 2952 -4450.66 -90.0841 -42.9914 -93.3955 -4417.67 -2.89542 -43.2879 1.85575 -4017.03 ENERGY: 2952 2589.6446 3619.1545 5549.7027 9.6157 -90963.7526 2335.4285 0.0000 0.0000 0.0000 -76860.2066 0.0000 -76860.2066 -76860.2066 0.0000 -4292.7373 -4295.1192 329585.6008 -4292.7373 -4295.1192 LINE MINIMIZER BRACKET: DX 2.10794e-06 3.83545e-06 DU -0.00400579 0.0016566 DUDX 47.7805 67.7445 104.128 PRESSURE: 2953 -4447.56 -93.3624 -45.1187 -93.3624 -4414.11 -0.387205 -45.1187 -0.387205 -4016.48 GPRESSURE: 2953 -4450.66 -90.0802 -42.9851 -93.3944 -4417.62 -2.8869 -43.2823 1.86916 -4017.04 ENERGY: 2953 2589.6461 3619.1563 5549.7028 9.6157 -90963.7680 2335.4364 0.0000 0.0000 0.0000 -76860.2106 0.0000 -76860.2106 -76860.2106 0.0000 -4292.7156 -4295.1069 329585.6008 -4292.7156 -4295.1069 LINE MINIMIZER REDUCING GRADIENT FROM 5065.77 TO 5.06577 PRESSURE: 2954 -4447.12 -91.5373 -43.8808 -91.5373 -4413.47 -0.59595 -43.8808 -0.59595 -4011.59 GPRESSURE: 2954 -4449.27 -88.5658 -42.6108 -92.5551 -4415.2 -2.26329 -42.5078 2.87031 -4012.72 ENERGY: 2954 2590.3550 3619.6825 5549.6607 9.5823 -90968.0806 2336.7664 0.0000 0.0000 0.0000 -76862.0337 0.0000 -76862.0337 -76862.0337 0.0000 -4290.7259 -4292.3976 329585.6008 -4290.7259 -4292.3976 PRESSURE: 2955 -4447.81 -89.683 -42.5727 -89.683 -4414.15 -0.792331 -42.5727 -0.792331 -4007.9 GPRESSURE: 2955 -4447.88 -87.0451 -42.1572 -91.7314 -4412.93 -1.64198 -41.6621 3.87119 -4008.52 ENERGY: 2955 2591.8086 3620.5505 5549.6317 9.5616 -90972.4801 2338.2346 0.0000 0.0000 0.0000 -76862.6932 0.0000 -76862.6932 -76862.6932 0.0000 -4289.9537 -4289.7738 329585.6008 -4289.9537 -4289.7738 PRESSURE: 2956 -4452.37 -85.8507 -40.0371 -85.8507 -4419.04 -1.35984 -40.0371 -1.35984 -4003.55 GPRESSURE: 2956 -4444.9 -83.9728 -41.3277 -90.0657 -4408.36 -0.61978 -40.0474 5.66655 -3999.87 ENERGY: 2956 2596.9574 3623.3129 5549.6130 9.5577 -90981.1970 2341.5882 0.0000 0.0000 0.0000 -76860.1678 0.0000 -76860.1678 -76860.1678 0.0000 -4291.6551 -4284.3775 329585.6008 -4291.6551 -4284.3775 LINE MINIMIZER BRACKET: DX 0.000480439 0.000960877 DU -0.659566 2.52539 DUDX -2517.75 33.5521 5155.96 PRESSURE: 2957 -4447.64 -89.8775 -42.7127 -89.8775 -4414.03 -0.759356 -42.7127 -0.759356 -4008.22 GPRESSURE: 2957 -4447.97 -87.2055 -42.2116 -91.8212 -4413.15 -1.69087 -41.7575 3.78515 -4008.93 ENERGY: 2957 2591.6296 3620.4483 5549.6340 9.5631 -90972.0239 2338.0815 0.0000 0.0000 0.0000 -76862.6673 0.0000 -76862.6673 -76862.6673 0.0000 -4289.9617 -4290.0173 329585.6008 -4289.9617 -4290.0173 LINE MINIMIZER BRACKET: DX 4.80439e-05 0.000960877 DU -0.0258832 2.52539 DUDX -221.681 33.5521 5155.96 PRESSURE: 2958 -4447.8 -89.7 -42.587 -89.7 -4414.13 -0.784077 -42.587 -0.784077 -4007.93 GPRESSURE: 2958 -4447.9 -87.0584 -42.1628 -91.7378 -4412.94 -1.64179 -41.6718 3.86729 -4008.56 ENERGY: 2958 2591.7903 3620.5401 5549.6319 9.5617 -90972.4328 2338.2192 0.0000 0.0000 0.0000 -76862.6895 0.0000 -76862.6895 -76862.6895 0.0000 -4289.9520 -4289.7964 329585.6008 -4289.9520 -4289.7964 LINE MINIMIZER BRACKET: DX 4.80439e-06 0.000960877 DU -0.00372259 2.52539 DUDX 7.94247 33.5521 5155.96 PRESSURE: 2959 -4447.81 -89.683 -42.5727 -89.683 -4414.15 -0.792332 -42.5727 -0.792332 -4007.9 GPRESSURE: 2959 -4447.88 -87.0451 -42.1572 -91.7314 -4412.93 -1.64198 -41.6621 3.87119 -4008.52 ENERGY: 2959 2591.8086 3620.5505 5549.6317 9.5616 -90972.4801 2338.2346 0.0000 0.0000 0.0000 -76862.6932 0.0000 -76862.6932 -76862.6932 0.0000 -4289.9537 -4289.7738 329585.6008 -4289.9537 -4289.7738 LINE MINIMIZER REDUCING GRADIENT FROM 4974.3 TO 4.9743 PRESSURE: 2960 -4446.65 -88.5751 -43.084 -88.5751 -4417.23 -0.96344 -43.084 -0.96344 -4003.82 GPRESSURE: 2960 -4446.86 -86.0119 -42.9876 -90.8131 -4416.14 -1.20989 -42.3839 4.39893 -4005.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 2592.3745 3620.9113 5549.5239 9.5381 -90976.6203 2339.8223 0.0000 0.0000 0.0000 -76864.4502 0.0000 -76864.4502 -76864.4502 0.0000 -4289.2347 -4289.4856 329585.6008 -4289.2347 -4289.4856 PRESSURE: 2961 -4446.66 -87.3697 -43.6038 -87.3697 -4421.51 -1.19808 -43.6038 -1.19808 -4000.85 GPRESSURE: 2961 -4445.93 -84.9061 -43.8087 -89.8366 -4419.45 -0.845397 -43.1097 4.86709 -4002.47 ENERGY: 2961 2593.7478 3621.5450 5549.4292 9.5284 -90980.8164 2341.5319 0.0000 0.0000 0.0000 -76865.0341 0.0000 -76865.0341 -76865.0341 0.0000 -4289.6742 -4289.2850 329585.6008 -4289.6742 -4289.2850 PRESSURE: 2962 -4449.85 -84.9303 -44.5757 -84.9303 -4433.43 -1.70488 -44.5757 -1.70488 -3998.27 GPRESSURE: 2962 -4444.03 -82.7717 -45.3508 -87.9569 -4426.08 -0.147503 -44.4609 5.7573 -3996.77 ENERGY: 2962 2598.9253 3623.6306 5549.2797 9.5495 -90989.2293 2345.3210 0.0000 0.0000 0.0000 -76862.5233 0.0000 -76862.5233 -76862.5233 0.0000 -4293.8526 -4288.9631 329585.6008 -4293.8526 -4288.9631 LINE MINIMIZER BRACKET: DX 0.000481237 0.000962474 DU -0.583936 2.51083 DUDX -2465.35 47.6316 5098.19 PRESSURE: 2963 -4446.58 -87.4903 -43.5353 -87.4903 -4421.03 -1.18239 -43.5353 -1.18239 -4001.1 GPRESSURE: 2963 -4446 -85.0149 -43.7117 -89.9313 -4419.11 -0.889091 -43.0212 4.81281 -4002.77 ENERGY: 2963 2593.5741 3621.4693 5549.4381 9.5287 -90980.3857 2341.3554 0.0000 0.0000 0.0000 -76865.0200 0.0000 -76865.0200 -76865.0200 0.0000 -4289.5681 -4289.2926 329585.6008 -4289.5681 -4289.2926 LINE MINIMIZER BRACKET: DX 4.81237e-05 0.000962474 DU -0.0140947 2.51083 DUDX -204.021 47.6316 5098.19 PRESSURE: 2964 -4446.64 -87.3798 -43.5972 -87.3798 -4421.47 -1.19585 -43.5972 -1.19585 -4000.87 GPRESSURE: 2964 -4445.93 -84.9153 -43.799 -89.8444 -4419.42 -0.848808 -43.1011 4.86234 -4002.5 ENERGY: 2964 2593.7301 3621.5373 5549.4301 9.5284 -90980.7724 2341.5142 0.0000 0.0000 0.0000 -76865.0324 0.0000 -76865.0324 -76865.0324 0.0000 -4289.6621 -4289.2848 329585.6008 -4289.6621 -4289.2848 LINE MINIMIZER BRACKET: DX 4.81237e-06 0.000962474 DU -0.00172117 2.51083 DUDX 22.4498 47.6316 5098.19 PRESSURE: 2965 -4446.66 -87.3697 -43.6038 -87.3697 -4421.51 -1.19808 -43.6038 -1.19808 -4000.85 GPRESSURE: 2965 -4445.93 -84.9061 -43.8087 -89.8366 -4419.45 -0.84539 -43.1097 4.86709 -4002.47 ENERGY: 2965 2593.7478 3621.5450 5549.4292 9.5284 -90980.8164 2341.5319 0.0000 0.0000 0.0000 -76865.0341 0.0000 -76865.0341 -76865.0341 0.0000 -4289.6742 -4289.2850 329585.6008 -4289.6742 -4289.2850 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6791.73 TO 6.79173 PRESSURE: 2966 -4411.98 -98.7316 -55.729 -98.7316 -4329.05 18.9189 -55.729 18.9189 -4101.68 GPRESSURE: 2966 -4457.06 -99.4598 -47.9263 -95.0247 -4361.35 6.76869 -47.56 13.3905 -4106.22 ENERGY: 2966 2631.0621 3627.2739 5549.6667 9.8777 -90965.9241 2340.9156 0.0000 0.0000 0.0000 -76807.1280 0.0000 -76807.1280 -76807.1280 0.0000 -4280.9043 -4308.2075 329585.6008 -4280.9043 -4308.2075 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 57.9061 DUDX -6791.73 -6791.73 35074.3 PRESSURE: 2967 -4439.59 -89.3003 -45.7657 -89.3003 -4405.08 2.07654 -45.7657 2.07654 -4014.75 GPRESSURE: 2967 -4446.83 -87.3049 -44.6598 -90.7133 -4409.2 0.387927 -44.0148 6.25362 -4017.47 ENERGY: 2967 2590.4869 3620.3602 5549.4215 9.5409 -90978.3978 2341.2918 0.0000 0.0000 0.0000 -76867.2965 0.0000 -76867.2965 -76867.2965 0.0000 -4286.4725 -4291.1702 329585.6008 -4286.4725 -4291.1702 LINE MINIMIZER BRACKET: DX 0.000664604 0.0034314 DU -2.26242 60.1685 DUDX -6791.73 -2.33762 35074.3 LINE MINIMIZER REDUCING GRADIENT FROM 5443.45 TO 5.44345 PRESSURE: 2968 -4437.88 -89.7761 -45.5846 -89.7761 -4407.46 1.33429 -45.5846 1.33429 -4009.31 GPRESSURE: 2968 -4447 -88.0386 -44.4327 -90.8278 -4414.14 -0.816625 -43.8431 4.99552 -4014.14 ENERGY: 2968 2588.9261 3619.5630 5549.3790 9.5336 -90978.0690 2340.9391 0.0000 0.0000 0.0000 -76869.7282 0.0000 -76869.7282 -76869.7282 0.0000 -4284.8823 -4291.7598 329585.6008 -4284.8823 -4291.7598 PRESSURE: 2969 -4436.44 -90.208 -45.4261 -90.208 -4410.1 0.599959 -45.4261 0.599959 -4004.17 GPRESSURE: 2969 -4447.22 -88.7302 -44.2294 -90.9008 -4419.11 -2.00441 -43.7 3.75325 -4010.87 ENERGY: 2969 2588.1040 3619.1178 5549.3482 9.5393 -90977.7391 2340.6361 0.0000 0.0000 0.0000 -76870.9937 0.0000 -76870.9937 -76870.9937 0.0000 -4283.5688 -4292.4018 329585.6008 -4283.5688 -4292.4018 PRESSURE: 2970 -4434.36 -91.0486 -45.0477 -91.0486 -4416.25 -0.911739 -45.0477 -0.911739 -3994.78 GPRESSURE: 2970 -4447.84 -90.1065 -43.7782 -91.0361 -4429.24 -4.40743 -43.3662 1.24109 -4004.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 2588.6733 3619.2843 5549.3216 9.5896 -90977.0975 2340.1782 0.0000 0.0000 0.0000 -76870.0505 0.0000 -76870.0505 -76870.0505 0.0000 -4281.7983 -4293.8664 329585.6008 -4281.7983 -4293.8664 LINE MINIMIZER BRACKET: DX 0.000555002 0.00111 DU -1.26558 0.943243 DUDX -3346.65 -1250.93 2937.79 PRESSURE: 2971 -4435.68 -90.4753 -45.3086 -90.4753 -4411.79 0.152262 -45.3086 0.152262 -4001.23 GPRESSURE: 2971 -4447.36 -89.1545 -44.0886 -90.9572 -4422.08 -2.71914 -43.5948 3.00619 -4008.94 ENERGY: 2971 2587.9650 3619.0201 5549.3354 9.5488 -90977.5276 2340.4792 0.0000 0.0000 0.0000 -76871.1791 0.0000 -76871.1791 -76871.1791 0.0000 -4282.9011 -4292.7914 329585.6008 -4282.9011 -4292.7914 LINE MINIMIZER BRACKET: DX 0.000330495 0.000779509 DU -0.185355 1.1286 DUDX -1250.93 -3.41233 2937.79 LINE MINIMIZER REDUCING GRADIENT FROM 7828.58 TO 7.82858 PRESSURE: 2972 -4445.02 -93.3758 -45.3528 -93.3758 -4420.51 0.24805 -45.3528 0.24805 -4011.79 GPRESSURE: 2972 -4448.86 -92.3259 -45.1357 -94.0739 -4424.96 -1.51258 -44.7455 3.69103 -4014.74 ENERGY: 2972 2589.3596 3619.3182 5549.2687 9.5607 -90981.7914 2340.3704 0.0000 0.0000 0.0000 -76873.9138 0.0000 -76873.9138 -76873.9138 0.0000 -4292.4408 -4296.1863 329585.6008 -4292.4408 -4296.1863 PRESSURE: 2973 -4454.64 -96.2939 -45.358 -96.2939 -4429.61 0.33368 -45.358 0.33368 -4022.73 GPRESSURE: 2973 -4450.35 -95.5189 -46.1343 -97.2114 -4427.91 -0.319127 -45.849 4.36049 -4020.6 ENERGY: 2973 2591.3005 3619.8086 5549.2104 9.5796 -90986.0988 2340.3373 0.0000 0.0000 0.0000 -76875.8623 0.0000 -76875.8623 -76875.8623 0.0000 -4302.3258 -4299.6179 329585.6008 -4302.3258 -4299.6179 PRESSURE: 2974 -4474.68 -102.049 -45.3482 -102.049 -4448.57 0.502837 -45.3482 0.502837 -4045.44 GPRESSURE: 2974 -4453.25 -101.836 -48.0846 -103.425 -4433.64 2.04066 -48.0202 5.68145 -4032.19 ENERGY: 2974 2596.8238 3621.3657 5549.1192 9.6390 -90994.6438 2340.4963 0.0000 0.0000 0.0000 -76877.1998 0.0000 -76877.1998 -76877.1998 0.0000 -4322.8994 -4306.3595 329585.6008 -4322.8994 -4306.3595 PRESSURE: 2975 -4518.23 -113.474 -45.1106 -113.474 -4490.1 0.905484 -45.1106 0.905484 -4094.6 GPRESSURE: 2975 -4458.95 -114.429 -51.6925 -115.802 -4445.01 6.71652 -52.0789 8.29912 -4055.24 ENERGY: 2975 2614.4674 3626.7813 5549.0377 9.8433 -91011.7687 2341.7014 0.0000 0.0000 0.0000 -76869.9376 0.0000 -76869.9376 -76869.9376 0.0000 -4367.6442 -4319.7326 329585.6008 -4367.6442 -4319.7326 LINE MINIMIZER BRACKET: DX 0.000805276 0.00161055 DU -1.33746 7.26216 DUDX -3711.26 407.154 8665.36 PRESSURE: 2976 -4472.6 -101.468 -45.3449 -101.468 -4446.61 0.491563 -45.3449 0.491563 -4043.1 GPRESSURE: 2976 -4452.93 -101.198 -47.8857 -102.797 -4433.06 1.81272 -47.7986 5.55552 -4031.01 ENERGY: 2976 2596.1728 3621.1754 5549.1268 9.6318 -90993.7735 2340.4670 0.0000 0.0000 0.0000 -76877.1997 0.0000 -76877.1997 -76877.1997 0.0000 -4320.7703 -4305.6686 329585.6008 -4320.7703 -4305.6686 LINE MINIMIZER BRACKET: DX 8.05276e-05 0.00161055 DU -0.000117384 7.26216 DUDX -4.8617 407.154 8665.36 LINE MINIMIZER REDUCING GRADIENT FROM 11791.8 TO 11.7918 PRESSURE: 2977 -4484.16 -94.2399 -46.2655 -94.2399 -4468.88 -1.63555 -46.2655 -1.63555 -4063.89 GPRESSURE: 2977 -4454.65 -93.4186 -48.5296 -94.1672 -4445.55 -0.422907 -47.8362 2.37853 -4040.29 ENERGY: 2977 2597.4874 3622.4409 5549.0597 9.6487 -91001.7186 2340.4797 0.0000 0.0000 0.0000 -76882.6022 0.0000 -76882.6022 -76882.6022 0.0000 -4338.9746 -4313.4953 329585.6008 -4338.9746 -4313.4953 PRESSURE: 2978 -4497.57 -86.8501 -47.2175 -86.8501 -4493.07 -3.65489 -47.2175 -3.65489 -4086.76 GPRESSURE: 2978 -4456.32 -85.5104 -49.1819 -85.4124 -4457.94 -2.57559 -47.8974 -0.732241 -4049.53 ENERGY: 2978 2602.2933 3624.7771 5549.0208 9.6848 -91009.6503 2340.9659 0.0000 0.0000 0.0000 -76882.9085 0.0000 -76882.9085 -76882.9085 0.0000 -4359.1334 -4321.2656 329585.6008 -4359.1334 -4321.2656 PRESSURE: 2979 -4529.91 -71.6745 -49.166 -71.6745 -4547.27 -7.30597 -49.166 -7.30597 -4139.03 GPRESSURE: 2979 -4459.38 -69.394 -50.5283 -67.5929 -4482.51 -6.64304 -48.1138 -6.72103 -4068.33 ENERGY: 2979 2622.4435 3632.6700 5549.0268 9.8153 -91025.5207 2343.3269 0.0000 0.0000 0.0000 -76868.2382 0.0000 -76868.2382 -76868.2382 0.0000 -4405.4046 -4336.7376 329585.6008 -4405.4046 -4336.7376 LINE MINIMIZER BRACKET: DX 0.000669146 0.00133829 DU -0.306306 14.6703 DUDX -4213.45 3369.02 18610.6 PRESSURE: 2980 -4491.39 -90.1127 -46.7816 -90.1127 -4482.13 -2.7844 -46.7816 -2.7844 -4076.39 GPRESSURE: 2980 -4455.54 -88.9969 -48.8807 -89.2722 -4452.44 -1.64181 -47.854 0.626086 -4045.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 2599.7469 3623.6168 5549.0344 9.6665 -91006.1203 2340.6941 0.0000 0.0000 0.0000 -76883.3616 0.0000 -76883.3616 -76883.3616 0.0000 -4349.9711 -4317.8029 329585.6008 -4349.9711 -4317.8029 LINE MINIMIZER BRACKET: DX 0.000374594 0.000294551 DU -0.759408 0.453102 DUDX -4213.45 29.6898 3369.02 PRESSURE: 2981 -4490.66 -90.5225 -46.7308 -90.5225 -4480.78 -2.67862 -46.7308 -2.67862 -4075.14 GPRESSURE: 2981 -4455.48 -89.4367 -48.8469 -89.7586 -4451.76 -1.52816 -47.8528 0.794025 -4044.93 ENERGY: 2981 2599.4716 3623.4841 5549.0366 9.6644 -91005.6947 2340.6660 0.0000 0.0000 0.0000 -76883.3719 0.0000 -76883.3719 -76883.3719 0.0000 -4348.8607 -4317.3899 329585.6008 -4348.8607 -4317.3899 LINE MINIMIZER BRACKET: DX 0.000337135 3.74594e-05 DU -0.769733 0.0103246 DUDX -4213.45 -394.707 29.6898 PRESSURE: 2982 -4490.87 -90.3998 -46.7495 -90.3998 -4481.17 -2.70274 -46.7495 -2.70274 -4075.5 GPRESSURE: 2982 -4455.49 -89.3051 -48.8608 -89.6134 -4451.96 -1.55433 -47.8566 0.751364 -4045.07 ENERGY: 2982 2599.5515 3623.5228 5549.0359 9.6650 -91005.8168 2340.6741 0.0000 0.0000 0.0000 -76883.3673 0.0000 -76883.3673 -76883.3673 0.0000 -4349.1832 -4317.5075 329585.6008 -4349.1832 -4317.5075 LINE MINIMIZER BRACKET: DX 0.000337135 1.10285e-05 DU -0.769733 0.00455075 DUDX -4213.45 -394.707 -269.79 PRESSURE: 2983 -4490.66 -90.5225 -46.7308 -90.5225 -4480.78 -2.67862 -46.7308 -2.67862 -4075.14 GPRESSURE: 2983 -4455.48 -89.4367 -48.8469 -89.7586 -4451.76 -1.52816 -47.8528 0.79403 -4044.93 ENERGY: 2983 2599.4716 3623.4841 5549.0366 9.6644 -91005.6947 2340.6660 0.0000 0.0000 0.0000 -76883.3719 0.0000 -76883.3719 -76883.3719 0.0000 -4348.8607 -4317.3899 329585.6008 -4348.8607 -4317.3899 LINE MINIMIZER REDUCING GRADIENT FROM 10293.1 TO 10.2931 PRESSURE: 2984 -4472.27 -92.0734 -45.4627 -92.0734 -4461.58 -3.54912 -45.4627 -3.54912 -4042.27 GPRESSURE: 2984 -4455.91 -89.1331 -46.5406 -89.1797 -4447.36 -3.6263 -45.0115 -1.17491 -4028.42 ENERGY: 2984 2594.4569 3621.9499 5549.0163 9.5844 -91003.7492 2340.4717 0.0000 0.0000 0.0000 -76888.2700 0.0000 -76888.2700 -76888.2700 0.0000 -4325.3756 -4310.5618 329585.6008 -4325.3756 -4310.5618 PRESSURE: 2985 -4455.53 -93.5133 -44.163 -93.5133 -4443.94 -4.36007 -44.163 -4.36007 -4011.37 GPRESSURE: 2985 -4456.2 -88.7693 -44.1471 -88.525 -4442.67 -5.69681 -42.0856 -3.10178 -4011.95 ENERGY: 2985 2592.9803 3621.4634 5549.0344 9.5502 -91001.7259 2340.6852 0.0000 0.0000 0.0000 -76888.0124 0.0000 -76888.0124 -76888.0124 0.0000 -4303.6113 -4303.6066 329585.6008 -4303.6113 -4303.6066 LINE MINIMIZER BRACKET: DX 0.000718367 0.000718367 DU -4.89812 0.257579 DUDX -10293.1 -3233.09 3797.41 PRESSURE: 2986 -4464.54 -92.7431 -44.8818 -92.7431 -4453.43 -3.90697 -44.8818 -3.90697 -4028.15 GPRESSURE: 2986 -4456.06 -88.9837 -45.4742 -88.904 -4445.27 -4.54658 -43.7042 -2.03109 -4021.03 ENERGY: 2986 2593.3552 3621.6013 5549.0197 9.5634 -91002.8544 2340.5177 0.0000 0.0000 0.0000 -76888.7971 0.0000 -76888.7971 -76888.7971 0.0000 -4315.3739 -4307.4539 329585.6008 -4315.3739 -4307.4539 LINE MINIMIZER BRACKET: DX 0.000323326 0.000395042 DU -0.527066 0.784645 DUDX -3233.09 -65.7969 3797.41 PRESSURE: 2987 -4463.64 -92.8178 -44.8197 -92.8178 -4452.44 -3.94423 -44.8197 -3.94423 -4026.44 GPRESSURE: 2987 -4456.09 -88.9595 -45.3516 -88.8623 -4445 -4.65284 -43.5519 -2.12921 -4020.12 ENERGY: 2987 2593.2697 3621.5733 5549.0206 9.5614 -91002.7428 2340.5290 0.0000 0.0000 0.0000 -76888.7888 0.0000 -76888.7888 -76888.7888 0.0000 -4314.1745 -4307.0710 329585.6008 -4314.1745 -4307.0710 LINE MINIMIZER BRACKET: DX 0.000323326 3.95042e-05 DU -0.527066 0.00829061 DUDX -3233.09 -65.7969 320.802 PRESSURE: 2988 -4464.43 -92.7494 -44.8749 -92.7494 -4453.31 -3.9115 -44.8749 -3.9115 -4027.94 GPRESSURE: 2988 -4456.06 -88.9784 -45.4603 -88.8968 -4445.24 -4.5596 -43.6866 -2.04294 -4020.92 ENERGY: 2988 2593.3444 3621.5978 5549.0198 9.5631 -91002.8384 2340.5190 0.0000 0.0000 0.0000 -76888.7943 0.0000 -76888.7943 -76888.7943 0.0000 -4315.2274 -4307.4052 329585.6008 -4315.2274 -4307.4052 LINE MINIMIZER BRACKET: DX 0.000323326 4.71453e-06 DU -0.527066 0.00280718 DUDX -3233.09 -65.7969 -19.6687 PRESSURE: 2989 -4464.54 -92.7431 -44.8818 -92.7431 -4453.43 -3.90697 -44.8818 -3.90697 -4028.15 GPRESSURE: 2989 -4456.06 -88.9837 -45.4742 -88.904 -4445.27 -4.54658 -43.7042 -2.03109 -4021.03 ENERGY: 2989 2593.3552 3621.6013 5549.0197 9.5634 -91002.8544 2340.5177 0.0000 0.0000 0.0000 -76888.7971 0.0000 -76888.7971 -76888.7971 0.0000 -4315.3739 -4307.4539 329585.6008 -4315.3739 -4307.4539 LINE MINIMIZER REDUCING GRADIENT FROM 8274.75 TO 8.27475 PRESSURE: 2990 -4452.71 -93.3688 -46.8193 -93.3688 -4444.81 -3.1941 -46.8193 -3.1941 -4023.67 GPRESSURE: 2990 -4451.8 -90.2422 -48.0803 -89.9552 -4444.14 -2.89662 -45.7253 -0.32499 -4022.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 2591.1064 3620.8471 5548.9999 9.5525 -91002.4877 2340.6668 0.0000 0.0000 0.0000 -76891.3150 0.0000 -76891.3150 -76891.3150 0.0000 -4307.0644 -4306.2716 329585.6008 -4307.0644 -4306.2716 PRESSURE: 2991 -4441.15 -93.9554 -48.7762 -93.9554 -4436.48 -2.50934 -48.7762 -2.50934 -4019.57 GPRESSURE: 2991 -4447.5 -91.472 -50.6939 -90.9777 -4443 -1.27672 -47.757 1.35024 -4024.76 ENERGY: 2991 2589.4748 3620.3113 5548.9885 9.5534 -91002.1111 2340.8860 0.0000 0.0000 0.0000 -76892.8971 0.0000 -76892.8971 -76892.8971 0.0000 -4299.0683 -4305.0890 329585.6008 -4299.0683 -4305.0890 PRESSURE: 2992 -4419.02 -95.0243 -52.6887 -95.0243 -4420.93 -1.10434 -52.6887 -1.10434 -4012.52 GPRESSURE: 2992 -4439 -93.8557 -55.8822 -92.9513 -4440.89 1.98766 -51.7889 4.72842 -4028.69 ENERGY: 2992 2588.0612 3619.8953 5548.9909 9.5903 -91001.4447 2341.5334 0.0000 0.0000 0.0000 -76893.3735 0.0000 -76893.3735 -76893.3735 0.0000 -4284.1549 -4302.8634 329585.6008 -4284.1549 -4302.8634 PRESSURE: 2993 -4378.45 -96.8861 -60.404 -96.8861 -4393.76 1.63972 -60.404 1.63972 -4002.68 GPRESSURE: 2993 -4422.06 -98.497 -66.0297 -96.7671 -4436.92 8.39499 -59.6445 11.3707 -4036.87 ENERGY: 2993 2592.6310 3621.6884 5549.0964 9.8046 -91000.1556 2343.6533 0.0000 0.0000 0.0000 -76883.2818 0.0000 -76883.2818 -76883.2818 0.0000 -4258.2952 -4298.6172 329585.6008 -4258.2952 -4298.6172 LINE MINIMIZER BRACKET: DX 0.00072482 0.00144964 DU -0.476401 10.0917 DUDX -3184.52 1897.77 12056.1 PRESSURE: 2994 -4427.12 -94.6434 -51.2479 -94.6434 -4426.62 -1.61046 -51.2479 -1.61046 -4015.03 GPRESSURE: 2994 -4442.18 -92.9819 -53.9733 -92.2302 -4441.74 0.792784 -50.3097 3.49359 -4027.28 ENERGY: 2994 2588.2984 3619.9477 5548.9861 9.5711 -91001.7318 2341.2606 0.0000 0.0000 0.0000 -76893.6678 0.0000 -76893.6678 -76893.6678 0.0000 -4289.5877 -4303.7314 329585.6008 -4289.5877 -4303.7314 LINE MINIMIZER BRACKET: DX 0.000455638 0.000269183 DU -0.770734 0.294333 DUDX -3184.52 10.9175 1897.77 PRESSURE: 2995 -4428.48 -94.5678 -51.0063 -94.5678 -4427.57 -1.70037 -51.0063 -1.70037 -4015.47 GPRESSURE: 2995 -4442.69 -92.8229 -53.6505 -92.0973 -4441.85 0.586808 -50.0603 3.27954 -4027.03 ENERGY: 2995 2588.3722 3619.9685 5548.9857 9.5685 -91001.7634 2341.2182 0.0000 0.0000 0.0000 -76893.6502 0.0000 -76893.6502 -76893.6502 0.0000 -4290.5052 -4303.8587 329585.6008 -4290.5052 -4303.8587 LINE MINIMIZER BRACKET: DX 4.55638e-05 0.000269183 DU -0.0176279 0.294333 DUDX -308.506 10.9175 1897.77 PRESSURE: 2996 -4427.25 -94.6351 -51.2208 -94.6351 -4426.71 -1.61955 -51.2208 -1.61955 -4015.07 GPRESSURE: 2996 -4442.23 -92.9655 -53.9378 -92.2162 -4441.75 0.772117 -50.2819 3.47217 -4027.25 ENERGY: 2996 2588.3053 3619.9496 5548.9861 9.5709 -91001.7353 2341.2563 0.0000 0.0000 0.0000 -76893.6670 0.0000 -76893.6670 -76893.6670 0.0000 -4289.6796 -4303.7447 329585.6008 -4289.6796 -4303.7447 LINE MINIMIZER BRACKET: DX 4.55638e-06 0.000269183 DU -0.000802033 0.294333 DUDX -21.0274 10.9175 1897.77 PRESSURE: 2997 -4427.13 -94.6427 -51.2455 -94.6427 -4426.63 -1.61135 -51.2455 -1.61135 -4015.03 GPRESSURE: 2997 -4442.19 -92.9804 -53.97 -92.229 -4441.74 0.790737 -50.3072 3.49146 -4027.28 ENERGY: 2997 2588.2991 3619.9479 5548.9861 9.5711 -91001.7322 2341.2602 0.0000 0.0000 0.0000 -76893.6678 0.0000 -76893.6678 -76893.6678 0.0000 -4289.5969 -4303.7328 329585.6008 -4289.5969 -4303.7328 LINE MINIMIZER BRACKET: DX 4.55638e-07 0.000269183 DU -3.33381e-05 0.294333 DUDX 7.72321 10.9175 1897.77 PRESSURE: 2998 -4427.12 -94.6434 -51.2479 -94.6434 -4426.62 -1.61046 -51.2479 -1.61046 -4015.03 GPRESSURE: 2998 -4442.18 -92.9819 -53.9733 -92.2302 -4441.74 0.792791 -50.3097 3.49358 -4027.28 ENERGY: 2998 2588.2984 3619.9477 5548.9861 9.5711 -91001.7318 2341.2606 0.0000 0.0000 0.0000 -76893.6678 0.0000 -76893.6678 -76893.6678 0.0000 -4289.5877 -4303.7314 329585.6008 -4289.5877 -4303.7314 LINE MINIMIZER REDUCING GRADIENT FROM 7391.32 TO 7.39132 PRESSURE: 2999 -4431.66 -94.3632 -48.1129 -94.3632 -4420.49 -1.38902 -48.1129 -1.38902 -4005.3 GPRESSURE: 2999 -4441.28 -94.3336 -52.4903 -92.3476 -4430.53 1.04361 -47.6363 3.80334 -4014.72 ENERGY: 2999 2591.2383 3620.3955 5548.9407 9.5620 -91008.5137 2341.3741 0.0000 0.0000 0.0000 -76897.0032 0.0000 -76897.0032 -76897.0032 0.0000 -4285.8164 -4295.5109 329585.6008 -4285.8164 -4295.5109 PRESSURE: 3000 -4437.39 -93.964 -44.9129 -93.964 -4415.5 -1.18462 -44.9129 -1.18462 -3996.72 GPRESSURE: 3000 -4440.56 -95.6342 -50.9081 -92.4097 -4419.45 1.28686 -44.8678 4.10472 -4002.32 TIMING: 3000 CPU: 29.7499, 0.00969304/step Wall: 29.7499, 0.00969304/step, 0.00269251 hours remaining, 3658.347656 MB of memory 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 2596.7029 3621.7316 5548.9294 9.5823 -91015.3355 2341.7044 0.0000 0.0000 0.0000 -76896.6849 0.0000 -76896.6849 -76896.6849 0.0000 -4283.2021 -4287.4431 329585.6008 -4283.2021 -4287.4431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER BRACKET: DX 0.000702375 0.000702375 DU -3.33535 0.318303 DUDX -7391.32 -2150.78 3093.5 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 -4433.82 -94.2405 -46.7753 -94.2405 -4418.28 -1.30801 -46.7753 -1.30801 -4001.56 GPRESSURE: 3001 -4440.9 -94.9047 -51.8244 -92.4076 -4425.92 1.13941 -46.4802 3.92501 -4009.53 ENERGY: 3001 2593.1888 3620.8396 5548.9319 9.5668 -91011.2900 2341.4843 0.0000 0.0000 0.0000 -76897.2786 0.0000 -76897.2786 -76897.2786 0.0000 -4284.5539 -4292.1172 329585.6008 -4284.5539 -4292.1172 LINE MINIMIZER BRACKET: DX 0.000290068 0.000412307 DU -0.275387 0.59369 DUDX -2150.78 14.4931 3093.5 PRESSURE: 3002 -4433.6 -94.249 -46.9083 -94.249 -4418.49 -1.31375 -46.9083 -1.31375 -4001.94 GPRESSURE: 3002 -4440.94 -94.843 -51.8903 -92.3972 -4426.38 1.13179 -46.5945 3.91489 -4010.06 ENERGY: 3002 2592.9744 3620.7884 5548.9325 9.5661 -91011.0158 2341.4717 0.0000 0.0000 0.0000 -76897.2828 0.0000 -76897.2828 -76897.2828 0.0000 -4284.6756 -4292.4597 329585.6008 -4284.6756 -4292.4597 LINE MINIMIZER BRACKET: DX 0.000261062 2.90068e-05 DU -0.27962 0.00423326 DUDX -2150.78 -202.076 14.4931 PRESSURE: 3003 -4433.66 -94.2416 -46.8771 -94.2416 -4418.42 -1.31662 -46.8771 -1.31662 -4001.82 GPRESSURE: 3003 -4440.93 -94.8558 -51.8784 -92.3952 -4426.24 1.12947 -46.5686 3.91317 -4009.9 ENERGY: 3003 2593.0362 3620.8031 5548.9323 9.5663 -91011.0907 2341.4753 0.0000 0.0000 0.0000 -76897.2775 0.0000 -76897.2775 -76897.2775 0.0000 -4284.6346 -4292.3549 329585.6008 -4284.6346 -4292.3549 LINE MINIMIZER BRACKET: DX 0.000261062 8.42144e-06 DU -0.27962 0.00527536 DUDX -2150.78 -202.076 -139.18 PRESSURE: 3004 -4433.6 -94.249 -46.9083 -94.249 -4418.49 -1.31375 -46.9083 -1.31375 -4001.94 GPRESSURE: 3004 -4440.94 -94.843 -51.8903 -92.3972 -4426.38 1.13179 -46.5945 3.9149 -4010.06 ENERGY: 3004 2592.9744 3620.7884 5548.9325 9.5661 -91011.0158 2341.4717 0.0000 0.0000 0.0000 -76897.2828 0.0000 -76897.2828 -76897.2828 0.0000 -4284.6756 -4292.4597 329585.6008 -4284.6756 -4292.4597 LINE MINIMIZER REDUCING GRADIENT FROM 5338.5 TO 5.3385 PRESSURE: 3005 -4434.66 -94.707 -48.2992 -94.707 -4421.79 -0.331842 -48.2992 -0.331842 -4004.55 GPRESSURE: 3005 -4439.06 -95.3165 -52.3963 -92.7882 -4426.58 0.435039 -47.867 3.14254 -4010.44 ENERGY: 3005 2594.0629 3620.6665 5548.9270 9.5379 -91013.8548 2341.5990 0.0000 0.0000 0.0000 -76899.0615 0.0000 -76899.0615 -76899.0615 0.0000 -4287.0003 -4292.0283 329585.6008 -4287.0003 -4292.0283 PRESSURE: 3006 -4435.85 -95.2096 -49.6872 -95.2096 -4425.27 0.629322 -49.6872 0.629322 -4007.29 GPRESSURE: 3006 -4437.14 -95.8497 -52.8905 -93.2326 -4426.79 -0.282229 -49.1251 2.34655 -4010.78 ENERGY: 3006 2595.5512 3620.6761 5548.9273 9.5175 -91016.6612 2341.7628 0.0000 0.0000 0.0000 -76900.2264 0.0000 -76900.2264 -76900.2264 0.0000 -4289.4717 -4291.5725 329585.6008 -4289.4717 -4291.5725 PRESSURE: 3007 -4438.86 -96.1491 -52.4737 -96.1491 -4432.74 2.62631 -52.4737 2.62631 -4013.4 GPRESSURE: 3007 -4433.41 -96.8858 -53.8575 -94.0927 -4427.2 -1.65244 -51.6325 0.829217 -4011.6 ENERGY: 3007 2599.7281 3621.0899 5548.9451 9.4995 -91022.3005 2342.1997 0.0000 0.0000 0.0000 -76900.8382 0.0000 -76900.8382 -76900.8382 0.0000 -4295.0004 -4290.7353 329585.6008 -4295.0004 -4290.7353 PRESSURE: 3008 -4447.19 -97.9686 -58.0821 -97.9686 -4449.98 6.49493 -58.0821 6.49493 -4027.7 GPRESSURE: 3008 -4426.16 -99.0522 -55.7232 -95.8889 -4428.22 -4.5244 -56.565 -2.36246 -4013.34 ENERGY: 3008 2612.8882 3623.4961 5549.0494 9.5549 -91033.5880 2343.5090 0.0000 0.0000 0.0000 -76895.0905 0.0000 -76895.0905 -76895.0905 0.0000 -4308.2906 -4289.2388 329585.6008 -4308.2906 -4289.2388 LINE MINIMIZER BRACKET: DX 0.000766033 0.00153207 DU -0.611886 5.74772 DUDX -2306.89 725.263 6793.41 PRESSURE: 3009 -4438.09 -95.9312 -51.8091 -95.9312 -4430.92 2.14187 -51.8091 2.14187 -4011.89 GPRESSURE: 3009 -4434.3 -96.6392 -53.6298 -93.8897 -4427.12 -1.33521 -51.0369 1.18185 -4011.41 ENERGY: 3009 2598.5891 3620.9437 5548.9388 9.5010 -91020.9710 2342.0825 0.0000 0.0000 0.0000 -76900.9158 0.0000 -76900.9158 -76900.9158 0.0000 -4293.6322 -4290.9436 329585.6008 -4293.6322 -4290.9436 LINE MINIMIZER BRACKET: DX 0.000583762 0.000182271 DU -0.689465 0.077579 DUDX -2306.89 3.76182 725.263 LINE MINIMIZER REDUCING GRADIENT FROM 6946.35 TO 6.94635 PRESSURE: 3010 -4432.54 -96.0651 -53.2076 -96.0651 -4426.53 5.02416 -53.2076 5.02416 -4018.68 GPRESSURE: 3010 -4431.95 -97.1494 -53.815 -94.0473 -4425.68 1.03193 -53.1951 3.0229 -4020.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 2596.2647 3619.7940 5548.9017 9.4798 -91021.2960 2342.9034 0.0000 0.0000 0.0000 -76903.9523 0.0000 -76903.9523 -76903.9523 0.0000 -4292.5849 -4292.8034 329585.6008 -4292.5849 -4292.8034 PRESSURE: 3011 -4427.89 -96.1877 -54.7064 -96.1877 -4423.21 7.90449 -54.7064 7.90449 -4026.33 GPRESSURE: 3011 -4429.67 -97.6732 -54.0622 -94.2124 -4424.45 3.40037 -55.4181 4.85809 -4030.21 ENERGY: 3011 2595.4782 3619.1653 5548.8855 9.4899 -91021.6924 2343.9088 0.0000 0.0000 0.0000 -76904.7647 0.0000 -76904.7647 -76904.7647 0.0000 -4292.4759 -4294.7794 329585.6008 -4292.4759 -4294.7794 PRESSURE: 3012 -4421.04 -96.2973 -57.7628 -96.2973 -4419.4 13.7154 -57.7628 13.7154 -4044.01 GPRESSURE: 3012 -4425.08 -98.677 -54.5204 -94.4765 -4422.34 8.19272 -59.8308 8.56688 -4049.06 ENERGY: 3012 2598.5202 3619.4700 5548.9156 9.6031 -91022.4821 2346.4703 0.0000 0.0000 0.0000 -76899.5029 0.0000 -76899.5029 -76899.5029 0.0000 -4294.8178 -4298.8258 329585.6008 -4294.8178 -4298.8258 LINE MINIMIZER BRACKET: DX 0.000607151 0.0012143 DU -0.812375 5.26187 DUDX -3173.87 596.139 8133.16 PRESSURE: 3013 -4428.54 -96.1807 -54.4793 -96.1807 -4423.67 7.45773 -54.4793 7.45773 -4025.1 GPRESSURE: 3013 -4430.01 -97.6037 -54.0313 -94.1986 -4424.65 3.03224 -55.0829 4.57258 -4028.76 ENERGY: 3013 2595.4992 3619.2282 5548.8867 9.4863 -91021.6305 2343.7419 0.0000 0.0000 0.0000 -76904.7883 0.0000 -76904.7883 -76904.7883 0.0000 -4292.4361 -4294.4719 329585.6008 -4292.4361 -4294.4719 LINE MINIMIZER BRACKET: DX 0.000513584 9.35674e-05 DU -0.83594 0.0235648 DUDX -3173.87 15.2465 596.139 PRESSURE: 3014 -4428.91 -96.1668 -54.3495 -96.1668 -4423.89 7.21326 -54.3495 7.21326 -4024.4 GPRESSURE: 3014 -4430.2 -97.5541 -54.0084 -94.1804 -4424.71 2.83206 -54.8928 4.41672 -4027.93 ENERGY: 3014 2595.5262 3619.2680 5548.8875 9.4846 -91021.5803 2343.6521 0.0000 0.0000 0.0000 -76904.7618 0.0000 -76904.7618 -76904.7618 0.0000 -4292.4038 -4294.2841 329585.6008 -4292.4038 -4294.2841 LINE MINIMIZER BRACKET: DX 5.13584e-05 9.35674e-05 DU -0.0264535 0.0235648 DUDX -303.558 15.2465 596.139 PRESSURE: 3015 -4428.57 -96.1788 -54.4673 -96.1788 -4423.69 7.4364 -54.4673 7.4364 -4025.03 GPRESSURE: 3015 -4430.03 -97.5982 -54.03 -94.1966 -4424.65 3.01544 -55.0651 4.5601 -4028.67 ENERGY: 3015 2595.5014 3619.2320 5548.8868 9.4861 -91021.6246 2343.7328 0.0000 0.0000 0.0000 -76904.7855 0.0000 -76904.7855 -76904.7855 0.0000 -4292.4315 -4294.4519 329585.6008 -4292.4315 -4294.4519 LINE MINIMIZER BRACKET: DX 5.13584e-06 9.35674e-05 DU -0.00282578 0.0235648 DUDX -16.6139 15.2465 596.139 PRESSURE: 3016 -4428.54 -96.1806 -54.478 -96.1806 -4423.68 7.45531 -54.478 7.45531 -4025.09 GPRESSURE: 3016 -4430.01 -97.6032 -54.0312 -94.1985 -4424.65 3.0303 -55.081 4.57104 -4028.75 ENERGY: 3016 2595.4994 3619.2286 5548.8867 9.4863 -91021.6303 2343.7410 0.0000 0.0000 0.0000 -76904.7883 0.0000 -76904.7883 -76904.7883 0.0000 -4292.4360 -4294.4703 329585.6008 -4292.4360 -4294.4703 LINE MINIMIZER BRACKET: DX 4.62226e-06 5.13584e-07 DU -0.00288166 5.58763e-05 DUDX -16.6139 12.0585 15.2465 PRESSURE: 3017 -4428.55 -96.1805 -54.4769 -96.1805 -4423.68 7.4531 -54.4769 7.4531 -4025.08 GPRESSURE: 3017 -4430.01 -97.6029 -54.031 -94.1983 -4424.65 3.0285 -55.0794 4.56964 -4028.74 ENERGY: 3017 2595.4996 3619.2289 5548.8867 9.4863 -91021.6300 2343.7402 0.0000 0.0000 0.0000 -76904.7884 0.0000 -76904.7884 -76904.7884 0.0000 -4292.4359 -4294.4688 329585.6008 -4292.4359 -4294.4688 LINE MINIMIZER BRACKET: DX 4.16003e-06 4.62226e-07 DU -0.00289224 1.05814e-05 DUDX -16.6139 9.18879 12.0585 PRESSURE: 3018 -4428.55 -96.1805 -54.4759 -96.1805 -4423.68 7.45111 -54.4759 7.45111 -4025.08 GPRESSURE: 3018 -4430.01 -97.6025 -54.0309 -94.1982 -4424.65 3.02685 -55.0779 4.56836 -4028.73 ENERGY: 3018 2595.4997 3619.2292 5548.8867 9.4862 -91021.6297 2343.7394 0.0000 0.0000 0.0000 -76904.7883 0.0000 -76904.7883 -76904.7883 0.0000 -4292.4358 -4294.4675 329585.6008 -4292.4358 -4294.4675 LINE MINIMIZER BRACKET: DX 4.16003e-07 4.62226e-07 DU -1.32954e-05 1.05814e-05 DUDX 6.60594 9.18879 12.0585 PRESSURE: 3019 -4428.55 -96.1805 -54.4769 -96.1805 -4423.68 7.4531 -54.4769 7.4531 -4025.08 GPRESSURE: 3019 -4430.01 -97.6029 -54.031 -94.1983 -4424.65 3.0285 -55.0794 4.56964 -4028.74 ENERGY: 3019 2595.4996 3619.2289 5548.8867 9.4863 -91021.6300 2343.7402 0.0000 0.0000 0.0000 -76904.7883 0.0000 -76904.7883 -76904.7883 0.0000 -4292.4359 -4294.4688 329585.6008 -4292.4359 -4294.4688 LINE MINIMIZER REDUCING GRADIENT FROM 7033.53 TO 7.03353 PRESSURE: 3020 -4432.03 -91.5816 -54.3511 -91.5816 -4426.92 5.53604 -54.3511 5.53604 -4016.37 GPRESSURE: 3020 -4437.65 -94.1879 -54.7624 -90.3653 -4429.7 2.96094 -55.6616 4.70153 -4023.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 2592.5351 3618.1638 5548.8054 9.4768 -91021.2038 2344.4923 0.0000 0.0000 0.0000 -76907.7304 0.0000 -76907.7304 -76907.7304 0.0000 -4291.7743 -4296.8305 329585.6008 -4291.7743 -4296.8305 PRESSURE: 3021 -4436.42 -87.0612 -54.2658 -87.0612 -4431 3.62544 -54.2658 3.62544 -4008.56 GPRESSURE: 3021 -4445.3 -90.883 -55.4929 -86.6387 -4434.64 2.88335 -56.2394 4.82261 -4017.54 ENERGY: 3021 2591.4292 3617.5883 5548.7415 9.4883 -91020.7345 2345.4441 0.0000 0.0000 0.0000 -76908.0430 0.0000 -76908.0430 -76908.0430 0.0000 -4291.9921 -4299.1595 329585.6008 -4291.9921 -4299.1595 PRESSURE: 3022 -4447.73 -77.7451 -54.0971 -77.7451 -4442.14 -0.205456 -54.0971 -0.205456 -3995.97 GPRESSURE: 3022 -4460.43 -84.1042 -56.8528 -79.0108 -4444.67 2.69791 -57.2821 5.02367 -4006.71 ENERGY: 3022 2594.7905 3617.9055 5548.6660 9.5738 -91019.8468 2347.9418 0.0000 0.0000 0.0000 -76900.9692 0.0000 -76900.9692 -76900.9692 0.0000 -4295.2808 -4303.9346 329585.6008 -4295.2808 -4303.9346 LINE MINIMIZER BRACKET: DX 0.000595156 0.00119031 DU -0.312602 7.07383 DUDX -2705.19 1618.31 10255.4 PRESSURE: 3023 -4434.68 -88.7708 -54.2956 -88.7708 -4429.39 4.34765 -54.2956 4.34765 -4011.38 GPRESSURE: 3023 -4442.43 -92.1295 -55.2154 -88.0453 -4432.82 2.91396 -56.0244 4.78028 -4019.63 ENERGY: 3023 2591.6284 3617.7481 5548.7636 9.4815 -91020.9268 2345.0614 0.0000 0.0000 0.0000 -76908.2439 0.0000 -76908.2439 -76908.2439 0.0000 -4291.8184 -4298.2953 329585.6008 -4291.8184 -4298.2953 LINE MINIMIZER BRACKET: DX 0.000370495 0.000224661 DU -0.513468 0.200866 DUDX -2705.19 -13.2693 1618.31 PRESSURE: 3024 -4434.86 -88.6039 -54.303 -88.6039 -4429.57 4.271 -54.303 4.271 -4011.09 GPRESSURE: 3024 -4442.73 -92.0085 -55.2537 -87.9088 -4433.02 2.90672 -56.0565 4.77998 -4019.42 ENERGY: 3024 2591.5965 3617.7290 5548.7613 9.4820 -91020.9165 2345.0984 0.0000 0.0000 0.0000 -76908.2493 0.0000 -76908.2493 -76908.2493 0.0000 -4291.8401 -4298.3918 329585.6008 -4291.8401 -4298.3918 LINE MINIMIZER BRACKET: DX 2.24661e-05 0.000202195 DU -0.00539252 0.206258 DUDX -13.2693 149.866 1618.31 PRESSURE: 3025 -4434.82 -88.6352 -54.304 -88.6352 -4429.54 4.28422 -54.304 4.28422 -4011.14 GPRESSURE: 3025 -4442.67 -92.0309 -55.2484 -87.9345 -4432.99 2.90681 -56.0531 4.7784 -4019.46 ENERGY: 3025 2591.6025 3617.7326 5548.7617 9.4819 -91020.9182 2345.0913 0.0000 0.0000 0.0000 -76908.2483 0.0000 -76908.2483 -76908.2483 0.0000 -4291.8356 -4298.3729 329585.6008 -4291.8356 -4298.3729 LINE MINIMIZER BRACKET: DX 4.31771e-06 0.000202195 DU -0.0010384 0.206258 DUDX 118.523 149.866 1618.31 PRESSURE: 3026 -4434.86 -88.6039 -54.303 -88.6039 -4429.57 4.271 -54.303 4.271 -4011.09 GPRESSURE: 3026 -4442.73 -92.0084 -55.2537 -87.9088 -4433.02 2.90672 -56.0565 4.77998 -4019.42 ENERGY: 3026 2591.5965 3617.7290 5548.7613 9.4820 -91020.9165 2345.0984 0.0000 0.0000 0.0000 -76908.2493 0.0000 -76908.2493 -76908.2493 0.0000 -4291.8401 -4298.3918 329585.6008 -4291.8401 -4298.3918 LINE MINIMIZER REDUCING GRADIENT FROM 6411.24 TO 6.41124 PRESSURE: 3027 -4445 -90.1043 -51.7703 -90.1043 -4438.22 3.59525 -51.7703 3.59525 -4020.12 GPRESSURE: 3027 -4447.68 -93.9393 -53.1044 -89.4461 -4434.7 1.67118 -53.3433 4.15074 -4018.64 ENERGY: 3027 2592.3256 3617.7480 5548.6527 9.4821 -91025.3679 2346.1896 0.0000 0.0000 0.0000 -76910.9698 0.0000 -76910.9698 -76910.9698 0.0000 -4301.1161 -4300.3405 329585.6008 -4301.1161 -4300.3405 PRESSURE: 3028 -4456.04 -91.5811 -49.2454 -91.5811 -4447.96 2.95296 -49.2454 2.95296 -4030.03 GPRESSURE: 3028 -4452.73 -95.8662 -50.9471 -90.9905 -4436.59 0.459915 -50.6256 3.53485 -4017.9 ENERGY: 3028 2594.4180 3618.2264 5548.5602 9.5039 -91029.9365 2347.4646 0.0000 0.0000 0.0000 -76911.7635 0.0000 -76911.7635 -76911.7635 0.0000 -4311.3410 -4302.4083 329585.6008 -4311.3410 -4302.4083 PRESSURE: 3029 -4480.62 -94.5015 -44.1828 -94.5015 -4470.19 1.67611 -44.1828 1.67611 -4052.23 GPRESSURE: 3029 -4462.99 -99.7579 -46.545 -94.1336 -4440.55 -1.98617 -45.1149 2.27535 -4016.36 ENERGY: 3029 2602.6991 3620.5626 5548.4228 9.6126 -91039.1727 2350.5608 0.0000 0.0000 0.0000 -76907.3147 0.0000 -76907.3147 -76907.3147 0.0000 -4334.3467 -4306.6297 329585.6008 -4334.3467 -4306.6297 LINE MINIMIZER BRACKET: DX 0.00059245 0.0011849 DU -0.793628 4.44873 DUDX -2995.52 419.561 7255.51 PRESSURE: 3030 -4454.66 -91.4052 -49.5411 -91.4052 -4446.78 3.02577 -49.5411 3.02577 -4028.82 GPRESSURE: 3030 -4452.11 -95.6354 -51.1994 -90.8041 -4436.39 0.60105 -50.9448 3.60565 -4018 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 2594.0968 3618.1452 5548.5704 9.5001 -91029.3962 2347.3030 0.0000 0.0000 0.0000 -76911.7807 0.0000 -76911.7807 -76911.7807 0.0000 -4310.0844 -4302.1671 329585.6008 -4310.0844 -4302.1671 LINE MINIMIZER BRACKET: DX 0.000521799 7.0651e-05 DU -0.810856 0.0172279 DUDX -2995.52 12.2771 419.561 PRESSURE: 3031 -4453.66 -91.2781 -49.7612 -91.2781 -4445.88 3.07689 -49.7612 3.07689 -4027.9 GPRESSURE: 3031 -4451.67 -95.4678 -51.3881 -90.671 -4436.22 0.702409 -51.1823 3.655 -4018.04 ENERGY: 3031 2593.8721 3618.0894 5548.5780 9.4976 -91028.9841 2347.1852 0.0000 0.0000 0.0000 -76911.7617 0.0000 -76911.7617 -76911.7617 0.0000 -4309.1484 -4301.9745 329585.6008 -4309.1484 -4301.9745 LINE MINIMIZER BRACKET: DX 5.21799e-05 7.0651e-05 DU -0.018986 0.0172279 DUDX -288.571 12.2771 419.561 PRESSURE: 3032 -4454.56 -91.3917 -49.5616 -91.3917 -4446.68 3.03199 -49.5616 3.03199 -4028.73 GPRESSURE: 3032 -4452.06 -95.618 -51.2168 -90.79 -4436.37 0.612816 -50.9673 3.61197 -4018 ENERGY: 3032 2594.0739 3618.1394 5548.5711 9.4999 -91029.3540 2347.2911 0.0000 0.0000 0.0000 -76911.7785 0.0000 -76911.7785 -76911.7785 0.0000 -4309.9893 -4302.1465 329585.6008 -4309.9893 -4302.1465 LINE MINIMIZER BRACKET: DX 5.21799e-06 7.0651e-05 DU -0.00216038 0.0172279 DUDX -17.8006 12.2771 419.561 PRESSURE: 3033 -4454.65 -91.4039 -49.5433 -91.4039 -4446.77 3.02635 -49.5433 3.02635 -4028.81 GPRESSURE: 3033 -4452.11 -95.6336 -51.2013 -90.8027 -4436.39 0.602126 -50.9472 3.60618 -4018 ENERGY: 3033 2594.0945 3618.1446 5548.5704 9.5001 -91029.3923 2347.3018 0.0000 0.0000 0.0000 -76911.7808 0.0000 -76911.7808 -76911.7808 0.0000 -4310.0752 -4302.1653 329585.6008 -4310.0752 -4302.1653 LINE MINIMIZER BRACKET: DX 4.69619e-06 5.21799e-07 DU -0.00227088 0.000110504 DUDX -17.8006 9.26922 12.2771 PRESSURE: 3034 -4454.64 -91.4017 -49.545 -91.4017 -4446.76 3.02662 -49.545 3.02662 -4028.8 GPRESSURE: 3034 -4452.1 -95.6312 -51.2028 -90.8005 -4436.39 0.602974 -50.9491 3.60647 -4018 ENERGY: 3034 2594.0925 3618.1441 5548.5705 9.5001 -91029.3893 2347.3007 0.0000 0.0000 0.0000 -76911.7814 0.0000 -76911.7814 -76911.7814 0.0000 -4310.0675 -4302.1643 329585.6008 -4310.0675 -4302.1643 LINE MINIMIZER BRACKET: DX 4.22657e-06 4.69619e-07 DU -0.00287795 0.000607062 DUDX -17.8006 6.56158 9.26922 PRESSURE: 3035 -4454.63 -91.4007 -49.5468 -91.4007 -4446.75 3.02709 -49.5468 3.02709 -4028.79 GPRESSURE: 3035 -4452.1 -95.6298 -51.2044 -90.7993 -4436.39 0.603851 -50.951 3.60692 -4018 ENERGY: 3035 2594.0906 3618.1436 5548.5706 9.5001 -91029.3860 2347.2998 0.0000 0.0000 0.0000 -76911.7814 0.0000 -76911.7814 -76911.7814 0.0000 -4310.0600 -4302.1628 329585.6008 -4310.0600 -4302.1628 LINE MINIMIZER BRACKET: DX 4.22657e-07 4.69619e-07 DU -4.4517e-05 0.000607062 DUDX 4.12498 6.56158 9.26922 PRESSURE: 3036 -4454.64 -91.4017 -49.545 -91.4017 -4446.76 3.02662 -49.545 3.02662 -4028.8 GPRESSURE: 3036 -4452.1 -95.6312 -51.2028 -90.8005 -4436.39 0.602975 -50.9491 3.60646 -4018 ENERGY: 3036 2594.0925 3618.1441 5548.5705 9.5001 -91029.3893 2347.3007 0.0000 0.0000 0.0000 -76911.7814 0.0000 -76911.7814 -76911.7814 0.0000 -4310.0675 -4302.1643 329585.6008 -4310.0675 -4302.1643 LINE MINIMIZER REDUCING GRADIENT FROM 5428.99 TO 5.42899 PRESSURE: 3037 -4460.32 -91.9841 -51.7184 -91.9841 -4453.67 4.78552 -51.7184 4.78552 -4044.56 GPRESSURE: 3037 -4451.28 -95.2903 -53.6243 -90.7867 -4439.34 0.424533 -53.6117 3.3861 -4027.32 ENERGY: 3037 2595.9482 3618.7374 5548.4263 9.5205 -91035.8672 2348.9929 0.0000 0.0000 0.0000 -76914.2420 0.0000 -76914.2420 -76914.2420 0.0000 -4319.5181 -4305.9798 329585.6008 -4319.5181 -4305.9798 PRESSURE: 3038 -4466.65 -92.609 -53.9573 -92.609 -4461.24 6.53228 -53.9573 6.53228 -4060.86 GPRESSURE: 3038 -4450.47 -95.0198 -56.076 -90.8452 -4442.24 0.228978 -56.3096 3.14079 -4036.51 ENERGY: 3038 2599.1117 3619.7834 5548.3028 9.5730 -91042.2823 2350.8279 0.0000 0.0000 0.0000 -76914.6834 0.0000 -76914.6834 -76914.6834 0.0000 -4329.5810 -4309.7408 329585.6008 -4329.5810 -4309.7408 PRESSURE: 3039 -4481.27 -93.606 -58.4964 -93.606 -4478.58 9.89163 -58.4964 9.89163 -4095.85 GPRESSURE: 3039 -4448.96 -94.3116 -60.958 -90.7794 -4448.15 -0.318262 -61.6892 2.49055 -4055.26 ENERGY: 3039 2609.3660 3623.2324 5548.1190 9.7748 -91055.2267 2354.9220 0.0000 0.0000 0.0000 -76909.8125 0.0000 -76909.8125 -76909.8125 0.0000 -4351.9037 -4317.4549 329585.6008 -4351.9037 -4317.4549 LINE MINIMIZER BRACKET: DX 0.000616785 0.00123357 DU -0.441475 4.87089 DUDX -2290.98 845.918 7120.67 PRESSURE: 3040 -4464.82 -92.4468 -53.3471 -92.4468 -4459.07 6.0673 -53.3471 6.0673 -4056.34 GPRESSURE: 3040 -4450.64 -95.0976 -55.4111 -90.8346 -4441.41 0.291607 -55.5765 3.21849 -4033.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 2598.1258 3619.4554 5548.3342 9.5556 -91040.5065 2350.3169 0.0000 0.0000 0.0000 -76914.7186 0.0000 -76914.7186 -76914.7186 0.0000 -4326.7428 -4308.6751 329585.6008 -4326.7428 -4308.6751 LINE MINIMIZER BRACKET: DX 0.000449738 0.000167047 DU -0.476654 0.0351786 DUDX -2290.98 -3.62848 845.918 LINE MINIMIZER REDUCING GRADIENT FROM 4564.17 TO 4.56417 PRESSURE: 3041 -4454.74 -95.0714 -51.6702 -95.0714 -4449.1 6.68347 -51.6702 6.68347 -4037.78 GPRESSURE: 3041 -4445.23 -96.5455 -54.3368 -92.7188 -4438.75 2.74552 -54.1437 5.11426 -4026.74 ENERGY: 3041 2596.5404 3619.2962 5548.2401 9.5667 -91041.5626 2351.0843 0.0000 0.0000 0.0000 -76916.8349 0.0000 -76916.8349 -76916.8349 0.0000 -4313.8768 -4303.5752 329585.6008 -4313.8768 -4303.5752 PRESSURE: 3042 -4445.09 -97.6145 -49.9817 -97.6145 -4439.56 7.3786 -49.9817 7.3786 -4019.89 GPRESSURE: 3042 -4439.76 -97.9278 -53.2409 -94.5308 -4435.97 5.25919 -52.6821 7.07094 -4019.65 ENERGY: 3042 2596.0800 3619.5477 5548.1672 9.6003 -91042.5833 2351.9500 0.0000 0.0000 0.0000 -76917.2380 0.0000 -76917.2380 -76917.2380 0.0000 -4301.5142 -4298.4608 329585.6008 -4301.5142 -4298.4608 PRESSURE: 3043 -4427.3 -102.546 -46.632 -102.546 -4422.2 8.6522 -46.632 8.6522 -3986.02 GPRESSURE: 3043 -4428.88 -100.576 -51.0329 -98.0361 -4430.49 10.1146 -49.7329 10.821 -4005.8 ENERGY: 3043 2598.5303 3621.2799 5548.0844 9.7352 -91044.6940 2353.9739 0.0000 0.0000 0.0000 -76913.0903 0.0000 -76913.0903 -76913.0903 0.0000 -4278.5080 -4288.3902 329585.6008 -4278.5080 -4288.3902 LINE MINIMIZER BRACKET: DX 0.000630813 0.00126163 DU -0.403128 4.14774 DUDX -1937.54 685.021 5919.97 PRESSURE: 3044 -4447.54 -96.9463 -50.4139 -96.9463 -4441.98 7.20029 -50.4139 7.20029 -4024.43 GPRESSURE: 3044 -4441.18 -97.5562 -53.5209 -94.0507 -4436.69 4.61303 -53.0568 6.56705 -4021.45 ENERGY: 3044 2596.0913 3619.4433 5548.1840 9.5895 -91042.3099 2351.7167 0.0000 0.0000 0.0000 -76917.2851 0.0000 -76917.2851 -76917.2851 0.0000 -4304.6488 -4299.7694 329585.6008 -4304.6488 -4299.7694 LINE MINIMIZER BRACKET: DX 0.000467636 0.000163177 DU -0.450186 0.0470578 DUDX -1937.54 6.97343 685.021 PRESSURE: 3045 -4448.26 -96.7629 -50.5437 -96.7629 -4442.67 7.15288 -50.5437 7.15288 -4025.75 GPRESSURE: 3045 -4441.59 -97.4588 -53.6066 -93.9216 -4436.88 4.43085 -53.1695 6.42689 -4021.97 ENERGY: 3045 2596.1084 3619.4184 5548.1891 9.5866 -91042.2360 2351.6510 0.0000 0.0000 0.0000 -76917.2824 0.0000 -76917.2824 -76917.2824 0.0000 -4305.5591 -4300.1504 329585.6008 -4305.5591 -4300.1504 LINE MINIMIZER BRACKET: DX 4.67636e-05 0.000163177 DU -0.00266258 0.0470578 DUDX -187.391 6.97343 685.021 PRESSURE: 3046 -4447.61 -96.9289 -50.4277 -96.9289 -4442.05 7.19513 -50.4277 7.19513 -4024.56 GPRESSURE: 3046 -4441.21 -97.5471 -53.5302 -94.0386 -4436.71 4.5945 -53.069 6.55252 -4021.5 ENERGY: 3046 2596.0928 3619.4407 5548.1845 9.5892 -91042.3023 2351.7101 0.0000 0.0000 0.0000 -76917.2850 0.0000 -76917.2850 -76917.2850 0.0000 -4304.7395 -4299.8073 329585.6008 -4304.7395 -4299.8073 LINE MINIMIZER BRACKET: DX 4.67636e-06 0.000163177 DU -3.61581e-05 0.0470578 DUDX -12.4549 6.97343 685.021 PRESSURE: 3047 -4447.55 -96.9426 -50.4179 -96.9426 -4441.99 7.1986 -50.4179 7.1986 -4024.46 GPRESSURE: 3047 -4441.19 -97.5544 -53.5238 -94.0481 -4436.69 4.60829 -53.0603 6.56312 -4021.46 ENERGY: 3047 2596.0917 3619.4427 5548.1842 9.5894 -91042.3087 2351.7151 0.0000 0.0000 0.0000 -76917.2857 0.0000 -76917.2857 -76917.2857 0.0000 -4304.6710 -4299.7791 329585.6008 -4304.6710 -4299.7791 LINE MINIMIZER BRACKET: DX 3.56758e-06 1.10877e-06 DU -0.00064349 0.000607331 DUDX -12.4549 2.37304 6.97343 LINE MINIMIZER REDUCING GRADIENT FROM 4262.32 TO 4.26232 PRESSURE: 3048 -4435.16 -97.4556 -50.7598 -97.4556 -4426.98 3.45369 -50.7598 3.45369 -4014.13 GPRESSURE: 3048 -4436.76 -97.7887 -53.6352 -94.1935 -4431.57 3.11971 -53.1033 5.23812 -4021.76 ENERGY: 3048 2593.2499 3619.4092 5548.0933 9.5930 -91041.9168 2352.3807 0.0000 0.0000 0.0000 -76919.1908 0.0000 -76919.1908 -76919.1908 0.0000 -4292.0911 -4296.6984 329585.6008 -4292.0911 -4296.6984 PRESSURE: 3049 -4423.2 -97.9721 -51.086 -97.9721 -4412.49 -0.233467 -51.086 -0.233467 -4004.38 GPRESSURE: 3049 -4432.35 -98.0204 -53.724 -94.3458 -4426.51 1.66504 -53.1164 3.95252 -4022.21 ENERGY: 3049 2591.3674 3619.7183 5548.0237 9.6204 -91041.5497 2353.1320 0.0000 0.0000 0.0000 -76919.6879 0.0000 -76919.6879 -76919.6879 0.0000 -4280.0246 -4293.6900 329585.6008 -4280.0246 -4293.6900 PRESSURE: 3050 -4400.59 -98.9139 -51.6609 -98.9139 -4385.03 -7.56126 -51.6609 -7.56126 -3986.42 GPRESSURE: 3050 -4423.61 -98.3892 -53.7959 -94.5511 -4416.53 -1.26611 -53.0335 1.36788 -4023.32 TIMING: 3050 CPU: 30.2371, 0.00974518/step Wall: 30.2371, 0.00974518/step, 0.00257164 hours remaining, 3658.347656 MB of memory 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 2590.4735 3621.3680 5547.9488 9.7475 -91040.8176 2354.8914 0.0000 0.0000 0.0000 -76916.3884 0.0000 -76916.3884 -76916.3884 0.0000 -4257.3464 -4287.8198 329585.6008 -4257.3464 -4287.8198 LINE MINIMIZER BRACKET: DX 0.000613196 0.00122639 DU -0.497058 3.29949 DUDX -1944.81 371.233 5000.76 PRESSURE: 3051 -4425.08 -97.8916 -51.043 -97.8916 -4414.75 0.33365 -51.043 0.33365 -4005.87 GPRESSURE: 3051 -4433.07 -97.9847 -53.7188 -94.3231 -4427.32 1.88277 -53.1231 4.14396 -4022.13 ENERGY: 3051 2591.5996 3619.6470 5548.0332 9.6145 -91041.6190 2353.0083 0.0000 0.0000 0.0000 -76919.7163 0.0000 -76919.7163 -76919.7163 0.0000 -4281.9014 -4294.1725 329585.6008 -4281.9014 -4294.1725 LINE MINIMIZER BRACKET: DX 0.000516889 9.63073e-05 DU -0.525508 0.0284504 DUDX -1944.81 7.54858 371.233 PRESSURE: 3052 -4426.1 -97.8416 -51.0234 -97.8416 -4415.97 0.649921 -51.0234 0.649921 -4006.68 GPRESSURE: 3052 -4433.46 -97.958 -53.7193 -94.3047 -4427.75 2.01171 -53.1302 4.25841 -4022.08 ENERGY: 3052 2591.7340 3619.6123 5548.0385 9.6116 -91041.6566 2352.9428 0.0000 0.0000 0.0000 -76919.7174 0.0000 -76919.7174 -76919.7174 0.0000 -4282.9141 -4294.4328 329585.6008 -4282.9141 -4294.4328 LINE MINIMIZER BRACKET: DX 0.0004652 5.16889e-05 DU -0.526585 0.00107635 DUDX -1944.81 -187.635 7.54858 PRESSURE: 3053 -4425.65 -97.8666 -51.0314 -97.8666 -4415.42 0.508695 -51.0314 0.508695 -4006.32 GPRESSURE: 3053 -4433.29 -97.9723 -53.7187 -94.3159 -4427.57 1.95497 -53.126 4.20838 -4022.1 ENERGY: 3053 2591.6727 3619.6276 5548.0361 9.6129 -91041.6432 2352.9722 0.0000 0.0000 0.0000 -76919.7216 0.0000 -76919.7216 -76919.7216 0.0000 -4282.4620 -4294.3200 329585.6008 -4282.4620 -4294.3200 LINE MINIMIZER BRACKET: DX 2.32627e-05 2.84261e-05 DU -0.00422849 0.00530484 DUDX -187.635 -99.7992 7.54858 PRESSURE: 3054 -4425.55 -97.8709 -51.0325 -97.8709 -4415.31 0.47924 -51.0325 0.47924 -4006.24 GPRESSURE: 3054 -4433.25 -97.9741 -53.7181 -94.3169 -4427.53 1.94327 -53.1246 4.1982 -4022.11 ENERGY: 3054 2591.6598 3619.6310 5548.0356 9.6132 -91041.6397 2352.9785 0.0000 0.0000 0.0000 -76919.7217 0.0000 -76919.7217 -76919.7217 0.0000 -4282.3651 -4294.2950 329585.6008 -4282.3651 -4294.2950 LINE MINIMIZER BRACKET: DX 4.95239e-06 2.34737e-05 DU -4.94912e-05 0.00535433 DUDX -99.7992 -81.1016 7.54858 PRESSURE: 3055 -4425.5 -97.8763 -51.0328 -97.8763 -4415.24 0.457913 -51.0328 0.457913 -4006.19 GPRESSURE: 3055 -4433.24 -97.9779 -53.7171 -94.3207 -4427.5 1.93341 -53.1234 4.18884 -4022.11 ENERGY: 3055 2591.6518 3619.6330 5548.0353 9.6133 -91041.6405 2352.9824 0.0000 0.0000 0.0000 -76919.7246 0.0000 -76919.7246 -76919.7246 0.0000 -4282.3083 -4294.2829 329585.6008 -4282.3083 -4294.2829 LINE MINIMIZER BRACKET: DX 3.07852e-06 2.03952e-05 DU -0.00287464 0.00822897 DUDX -81.1016 -69.475 7.54858 PRESSURE: 3056 -4425.46 -97.8787 -51.0346 -97.8787 -4415.19 0.444886 -51.0346 0.444886 -4006.16 GPRESSURE: 3056 -4433.23 -97.9794 -53.718 -94.3217 -4427.48 1.92784 -53.124 4.18372 -4022.11 ENERGY: 3056 2591.6466 3619.6344 5548.0351 9.6135 -91041.6398 2352.9850 0.0000 0.0000 0.0000 -76919.7253 0.0000 -76919.7253 -76919.7253 0.0000 -4282.2693 -4294.2736 329585.6008 -4282.2693 -4294.2736 LINE MINIMIZER BRACKET: DX 2.03952e-06 1.83557e-05 DU -0.000685047 0.00891402 DUDX -69.475 -61.7724 7.54858 PRESSURE: 3057 -4425.42 -97.8802 -51.0361 -97.8802 -4415.14 0.43376 -51.0361 0.43376 -4006.13 GPRESSURE: 3057 -4433.21 -97.9804 -53.7188 -94.3217 -4427.46 1.92349 -53.1246 4.17959 -4022.11 ENERGY: 3057 2591.6418 3619.6357 5548.0349 9.6136 -91041.6351 2352.9873 0.0000 0.0000 0.0000 -76919.7219 0.0000 -76919.7219 -76919.7219 0.0000 -4282.2295 -4294.2603 329585.6008 -4282.2295 -4294.2603 LINE MINIMIZER BRACKET: DX 2.03952e-06 1.83557e-06 DU -0.000685047 0.00336934 DUDX -69.475 -61.7724 -54.8453 PRESSURE: 3058 -4425.46 -97.8787 -51.0346 -97.8787 -4415.19 0.444883 -51.0346 0.444883 -4006.16 GPRESSURE: 3058 -4433.23 -97.9794 -53.718 -94.3217 -4427.48 1.92784 -53.124 4.18372 -4022.11 ENERGY: 3058 2591.6466 3619.6344 5548.0351 9.6135 -91041.6398 2352.9850 0.0000 0.0000 0.0000 -76919.7253 0.0000 -76919.7253 -76919.7253 0.0000 -4282.2693 -4294.2736 329585.6008 -4282.2693 -4294.2736 LINE MINIMIZER REDUCING GRADIENT FROM 4594.97 TO 4.59497 PRESSURE: 3059 -4421.9 -94.1372 -51.7144 -94.1372 -4413.92 1.51923 -51.7144 1.51923 -4001.89 GPRESSURE: 3059 -4429.73 -95.1887 -53.4001 -91.6701 -4427.7 2.54182 -52.6512 5.35991 -4017.49 ENERGY: 3059 2592.0172 3619.7928 5547.8990 9.5913 -91045.0858 2354.1009 0.0000 0.0000 0.0000 -76921.6848 0.0000 -76921.6848 -76921.6848 0.0000 -4279.2377 -4291.6411 329585.6008 -4279.2377 -4291.6411 PRESSURE: 3060 -4418.87 -90.3525 -52.3747 -90.3525 -4413.21 2.62082 -52.3747 2.62082 -3998.21 GPRESSURE: 3060 -4426.34 -92.3622 -53.0416 -88.9815 -4427.99 3.1585 -52.1383 6.53647 -4012.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 2593.1931 3620.2395 5547.7782 9.5915 -91048.5913 2355.2997 0.0000 0.0000 0.0000 -76922.4893 0.0000 -76922.4893 -76922.4893 0.0000 -4276.7616 -4289.1077 329585.6008 -4276.7616 -4289.1077 PRESSURE: 3061 -4414.17 -82.7255 -53.9263 -82.7255 -4413.47 4.80432 -53.9263 4.80432 -3992.54 GPRESSURE: 3061 -4419.67 -86.6627 -52.4993 -83.577 -4428.86 4.31818 -51.2894 8.81579 -4004.24 ENERGY: 3061 2597.9644 3621.9992 5547.5830 9.6592 -91055.7103 2357.9466 0.0000 0.0000 0.0000 -76920.5579 0.0000 -76920.5579 -76920.5579 0.0000 -4273.3929 -4284.2534 329585.6008 -4273.3929 -4284.2534 LINE MINIMIZER BRACKET: DX 0.000567657 0.00113531 DU -0.804552 1.93139 DUDX -2464.67 -332.473 3939.92 PRESSURE: 3062 -4418.31 -89.5867 -52.5448 -89.5867 -4413.14 2.84269 -52.5448 2.84269 -3997.53 GPRESSURE: 3062 -4425.66 -91.7888 -53.0044 -88.4379 -4428.07 3.2814 -52.0743 6.77182 -4012.08 ENERGY: 3062 2593.5250 3620.3635 5547.7559 9.5942 -91049.2916 2355.5494 0.0000 0.0000 0.0000 -76922.5036 0.0000 -76922.5036 -76922.5036 0.0000 -4276.3237 -4288.6038 329585.6008 -4276.3237 -4288.6038 LINE MINIMIZER BRACKET: DX 0.000113531 0.00102178 DU -0.0142878 1.94567 DUDX -332.473 94.283 3939.92 PRESSURE: 3063 -4418.43 -89.7579 -52.5034 -89.7579 -4413.16 2.78745 -52.5034 2.78745 -3997.66 GPRESSURE: 3063 -4425.81 -91.9194 -53.0079 -88.5614 -4428.06 3.24776 -52.083 6.71401 -4012.27 ENERGY: 3063 2593.4513 3620.3360 5547.7606 9.5936 -91049.1432 2355.4956 0.0000 0.0000 0.0000 -76922.5062 0.0000 -76922.5062 -76922.5062 0.0000 -4276.4176 -4288.7133 329585.6008 -4276.4176 -4288.7133 LINE MINIMIZER BRACKET: DX 8.92186e-05 2.43129e-05 DU -0.016829 0.0025412 DUDX -332.473 2.89135 94.283 LINE MINIMIZER REDUCING GRADIENT FROM 4299.93 TO 4.29993 PRESSURE: 3064 -4423.98 -91.4536 -53.7528 -91.4536 -4420.65 4.3392 -53.7528 4.3392 -4005.98 GPRESSURE: 3064 -4425.18 -93.8456 -54.0123 -90.9963 -4429.58 2.99805 -52.1391 6.50346 -4012.54 ENERGY: 3064 2595.2018 3620.7225 5547.6410 9.5618 -91054.2322 2356.6764 0.0000 0.0000 0.0000 -76924.4288 0.0000 -76924.4288 -76924.4288 0.0000 -4283.5388 -4289.0981 329585.6008 -4283.5388 -4289.0981 PRESSURE: 3065 -4430.05 -93.1093 -54.9999 -93.1093 -4428.66 5.89607 -54.9999 5.89607 -4014.71 GPRESSURE: 3065 -4424.66 -95.7388 -55.0031 -93.4014 -4431.16 2.74227 -52.1803 6.28139 -4012.77 ENERGY: 3065 2597.7031 3621.3555 5547.5324 9.5426 -91059.3430 2357.9314 0.0000 0.0000 0.0000 -76925.2780 0.0000 -76925.2780 -76925.2780 0.0000 -4291.1397 -4289.5341 329585.6008 -4291.1397 -4289.5341 PRESSURE: 3066 -4443.27 -96.3545 -57.526 -96.3545 -4445.77 9.12416 -57.526 9.12416 -4033.5 GPRESSURE: 3066 -4423.54 -99.4913 -56.9683 -98.1719 -4434.11 2.28739 -52.2593 5.90063 -4013.26 ENERGY: 3066 2604.9625 3623.3608 5547.3485 9.5420 -91069.4054 2360.6657 0.0000 0.0000 0.0000 -76923.5260 0.0000 -76923.5260 -76923.5260 0.0000 -4307.5156 -4290.3024 329585.6008 -4307.5156 -4290.3024 LINE MINIMIZER BRACKET: DX 0.000562757 0.00112551 DU -0.849211 1.752 DUDX -2357.65 -413.288 3483.64 PRESSURE: 3067 -4431.33 -93.4841 -55.2689 -93.4841 -4430.37 6.23884 -55.2689 6.23884 -4016.57 GPRESSURE: 3067 -4424.51 -96.1656 -55.2154 -93.9348 -4431.48 2.70218 -52.1931 6.24981 -4012.8 ENERGY: 3067 2598.3233 3621.5196 5547.5111 9.5401 -91060.3870 2358.2042 0.0000 0.0000 0.0000 -76925.2888 0.0000 -76925.2888 -76925.2888 0.0000 -4292.7588 -4289.5957 329585.6008 -4292.7588 -4289.5957 LINE MINIMIZER BRACKET: DX 0.000118067 0.00100745 DU -0.0108159 1.76281 DUDX -413.288 -5.03404 3483.64 PRESSURE: 3068 -4432.44 -93.7743 -55.4758 -93.7743 -4431.87 6.50733 -55.4758 6.50733 -4018.18 GPRESSURE: 3068 -4424.39 -96.5002 -55.3727 -94.3615 -4431.76 2.64233 -52.183 6.19715 -4012.82 ENERGY: 3068 2598.8786 3621.6682 5547.4932 9.5385 -91061.2839 2358.4395 0.0000 0.0000 0.0000 -76925.2659 0.0000 -76925.2659 -76925.2659 0.0000 -4294.1633 -4289.6575 329585.6008 -4294.1633 -4289.6575 LINE MINIMIZER BRACKET: DX 0.000118067 0.000100745 DU -0.0108159 0.022889 DUDX -413.288 -5.03404 343.474 PRESSURE: 3069 -4431.44 -93.5154 -55.287 -93.5154 -4430.53 6.26467 -55.287 6.26467 -4016.73 GPRESSURE: 3069 -4424.5 -96.2014 -55.2288 -93.9793 -4431.51 2.6954 -52.1896 6.24374 -4012.8 ENERGY: 3069 2598.3777 3621.5341 5547.5093 9.5399 -91060.4776 2358.2276 0.0000 0.0000 0.0000 -76925.2890 0.0000 -76925.2890 -76925.2890 0.0000 -4292.8997 -4289.6027 329585.6008 -4292.8997 -4289.6027 LINE MINIMIZER BRACKET: DX 1.00745e-05 9.06703e-05 DU -0.000208971 0.023098 DUDX -5.03404 29.7937 343.474 PRESSURE: 3070 -4431.41 -93.5048 -55.2794 -93.5048 -4430.48 6.25726 -55.2794 6.25726 -4016.68 GPRESSURE: 3070 -4424.5 -96.1894 -55.2226 -93.9651 -4431.49 2.69777 -52.1885 6.24577 -4012.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 2598.3617 3621.5298 5547.5098 9.5400 -91060.4485 2358.2207 0.0000 0.0000 0.0000 -76925.2865 0.0000 -76925.2865 -76925.2865 0.0000 -4292.8553 -4289.5977 329585.6008 -4292.8553 -4289.5977 LINE MINIMIZER BRACKET: DX 2.96971e-06 9.06703e-05 DU -0.00249545 0.023098 DUDX 19.5219 29.7937 343.474 PRESSURE: 3071 -4431.44 -93.5154 -55.287 -93.5154 -4430.53 6.26467 -55.287 6.26467 -4016.73 GPRESSURE: 3071 -4424.5 -96.2014 -55.2288 -93.9793 -4431.51 2.69539 -52.1896 6.24374 -4012.8 ENERGY: 3071 2598.3777 3621.5341 5547.5093 9.5399 -91060.4777 2358.2276 0.0000 0.0000 0.0000 -76925.2890 0.0000 -76925.2890 -76925.2890 0.0000 -4292.8997 -4289.6027 329585.6008 -4292.8997 -4289.6027 LINE MINIMIZER REDUCING GRADIENT FROM 4856.81 TO 4.85681 PRESSURE: 3072 -4434.22 -92.1574 -51.6455 -92.1574 -4429.32 6.55698 -51.6455 6.55698 -4016.74 GPRESSURE: 3072 -4426.63 -94.4174 -53.1383 -92.6329 -4428.91 3.15344 -49.0713 6.47897 -4013.48 ENERGY: 3072 2597.4838 3620.7889 5547.4927 9.5125 -91061.7687 2359.3266 0.0000 0.0000 0.0000 -76927.1641 0.0000 -76927.1641 -76927.1641 0.0000 -4293.4260 -4289.6726 329585.6008 -4293.4260 -4289.6726 PRESSURE: 3073 -4437.47 -90.7276 -48.0701 -90.7276 -4428.71 6.88002 -48.0701 6.88002 -4017.18 GPRESSURE: 3073 -4428.81 -92.5713 -51.1031 -91.2192 -4426.4 3.61749 -46.0091 6.72334 -4014.13 ENERGY: 3073 2597.3915 3620.2981 5547.4895 9.5024 -91063.0662 2360.5045 0.0000 0.0000 0.0000 -76927.8803 0.0000 -76927.8803 -76927.8803 0.0000 -4294.4524 -4289.7806 329585.6008 -4294.4524 -4289.7806 PRESSURE: 3074 -4445.22 -87.8773 -40.8786 -87.8773 -4429.18 7.53322 -40.8786 7.53322 -4019.57 GPRESSURE: 3074 -4433.14 -88.9237 -46.964 -88.4248 -4421.64 4.48598 -39.8131 7.16669 -4015.51 ENERGY: 3074 2599.6136 3620.0790 5547.5227 9.5340 -91065.6691 2363.0995 0.0000 0.0000 0.0000 -76925.8204 0.0000 -76925.8204 -76925.8204 0.0000 -4297.9895 -4290.0976 329585.6008 -4297.9895 -4290.0976 LINE MINIMIZER BRACKET: DX 0.000509588 0.00101918 DU -0.716201 2.05994 DUDX -2565.43 -272.857 4317.64 PRESSURE: 3075 -4438.16 -90.444 -47.331 -90.444 -4428.61 6.94047 -47.331 6.94047 -4017.35 GPRESSURE: 3075 -4429.24 -92.2061 -50.6709 -90.941 -4425.87 3.70479 -45.37 6.76654 -4014.28 ENERGY: 3075 2597.4692 3620.2304 5547.4904 9.5025 -91063.3185 2360.7496 0.0000 0.0000 0.0000 -76927.8764 0.0000 -76927.8764 -76927.8764 0.0000 -4294.7083 -4289.7973 329585.6008 -4294.7083 -4289.7973 LINE MINIMIZER BRACKET: DX 0.000509588 0.000101918 DU -0.716201 0.0039364 DUDX -2565.43 -272.857 185.864 PRESSURE: 3076 -4437.77 -90.6079 -47.749 -90.6079 -4428.66 6.8943 -47.749 6.8943 -4017.26 GPRESSURE: 3076 -4428.99 -92.4154 -50.9163 -91.1011 -4426.16 3.64386 -45.7319 6.73082 -4014.2 ENERGY: 3076 2597.4216 3620.2672 5547.4898 9.5024 -91063.1742 2360.6114 0.0000 0.0000 0.0000 -76927.8818 0.0000 -76927.8818 -76927.8818 0.0000 -4294.5592 -4289.7849 329585.6008 -4294.5592 -4289.7849 LINE MINIMIZER BRACKET: DX 4.46399e-05 5.72777e-05 DU -0.00152064 0.00545705 DUDX -272.857 -71.9614 185.864 PRESSURE: 3077 -4437.85 -90.5709 -47.6571 -90.5709 -4428.65 6.90456 -47.6571 6.90456 -4017.28 GPRESSURE: 3077 -4429.04 -92.3682 -50.8615 -91.0644 -4426.1 3.6578 -45.6521 6.73903 -4014.22 ENERGY: 3077 2597.4310 3620.2590 5547.4899 9.5024 -91063.2063 2360.6411 0.0000 0.0000 0.0000 -76927.8829 0.0000 -76927.8829 -76927.8829 0.0000 -4294.5919 -4289.7887 329585.6008 -4294.5919 -4289.7887 LINE MINIMIZER BRACKET: DX 1.23233e-05 4.49543e-05 DU -0.00110358 0.00656062 DUDX -71.9614 -16.4945 185.864 PRESSURE: 3078 -4437.88 -90.5564 -47.6298 -90.5564 -4428.65 6.90331 -47.6298 6.90331 -4017.29 GPRESSURE: 3078 -4429.06 -92.3503 -50.848 -91.0504 -4426.09 3.6576 -45.6293 6.73679 -4014.23 ENERGY: 3078 2597.4345 3620.2561 5547.4900 9.5024 -91063.2212 2360.6519 0.0000 0.0000 0.0000 -76927.8864 0.0000 -76927.8864 -76927.8864 0.0000 -4294.6078 -4289.7939 329585.6008 -4294.6078 -4289.7939 LINE MINIMIZER BRACKET: DX 4.49543e-06 4.04589e-05 DU -0.00347783 0.0100385 DUDX -16.4945 3.73343 185.864 LINE MINIMIZER REDUCING GRADIENT FROM 4193.28 TO 4.19328 PRESSURE: 3079 -4431.12 -93.3646 -49.8785 -93.3646 -4428.13 4.40031 -49.8785 4.40031 -4011.83 GPRESSURE: 3079 -4427.53 -94.9369 -53.8431 -93.7692 -4429.44 2.08334 -48.6102 5.07516 -4014.09 ENERGY: 3079 2595.3732 3618.7422 5547.5458 9.4863 -91062.4356 2361.7744 0.0000 0.0000 0.0000 -76929.5137 0.0000 -76929.5137 -76929.5137 0.0000 -4290.3597 -4290.3532 329585.6008 -4290.3597 -4290.3532 PRESSURE: 3080 -4424.77 -96.1476 -52.1336 -96.1476 -4428.07 1.88076 -52.1336 1.88076 -4006.8 GPRESSURE: 3080 -4426.05 -97.4923 -56.8409 -96.4579 -4432.88 0.479643 -51.5919 3.38755 -4014 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 2594.1629 3617.5002 5547.6153 9.4890 -91061.6498 2362.9592 0.0000 0.0000 0.0000 -76929.9233 0.0000 -76929.9233 -76929.9233 0.0000 -4286.5435 -4290.9776 329585.6008 -4286.5435 -4290.9776 PRESSURE: 3081 -4413.26 -101.811 -56.5814 -101.811 -4429.29 -3.14618 -56.5814 -3.14618 -3998.07 GPRESSURE: 3081 -4423.22 -102.697 -62.7468 -101.931 -4439.98 -2.76038 -57.4747 -0.0141812 -4014.07 ENERGY: 3081 2594.2940 3615.8304 5547.7952 9.5507 -91060.0807 2365.5179 0.0000 0.0000 0.0000 -76927.0925 0.0000 -76927.0925 -76927.0925 0.0000 -4280.2066 -4292.4251 329585.6008 -4280.2066 -4292.4251 LINE MINIMIZER BRACKET: DX 0.000535528 0.00107106 DU -0.409646 2.83082 DUDX -1923.01 346.841 4887.2 PRESSURE: 3082 -4425.74 -95.7131 -51.7871 -95.7131 -4428.08 2.28609 -51.7871 2.28609 -4007.6 GPRESSURE: 3082 -4426.28 -97.0926 -56.3794 -96.0384 -4432.37 0.741661 -51.1326 3.6633 -4014.06 ENERGY: 3082 2594.2957 3617.6760 5547.6036 9.4873 -91061.7967 2362.7702 0.0000 0.0000 0.0000 -76929.9639 0.0000 -76929.9639 -76929.9639 0.0000 -4287.1389 -4290.9044 329585.6008 -4287.1389 -4290.9044 LINE MINIMIZER BRACKET: DX 0.000451994 8.3534e-05 DU -0.450224 0.0405778 DUDX -1923.01 -7.18385 346.841 PRESSURE: 3083 -4425.64 -95.7652 -51.8178 -95.7652 -4428.07 2.24924 -51.8178 2.24924 -4007.52 GPRESSURE: 3083 -4426.26 -97.1413 -56.4217 -96.089 -4432.41 0.718937 -51.1743 3.63948 -4014.05 ENERGY: 3083 2594.2814 3617.6581 5547.6047 9.4875 -91061.7765 2362.7891 0.0000 0.0000 0.0000 -76929.9556 0.0000 -76929.9556 -76929.9556 0.0000 -4287.0723 -4290.9050 329585.6008 -4287.0723 -4290.9050 LINE MINIMIZER BRACKET: DX 0.000451994 8.3534e-06 DU -0.450224 0.0082758 DUDX -1923.01 -7.18385 28.1976 PRESSURE: 3084 -4425.73 -95.7176 -51.7906 -95.7176 -4428.08 2.28211 -51.7906 2.28211 -4007.6 GPRESSURE: 3084 -4426.28 -97.0967 -56.384 -96.0427 -4432.38 0.739089 -51.1372 3.66061 -4014.06 ENERGY: 3084 2594.2942 3617.6742 5547.6037 9.4873 -91061.7956 2362.7721 0.0000 0.0000 0.0000 -76929.9640 0.0000 -76929.9640 -76929.9640 0.0000 -4287.1333 -4290.9055 329585.6008 -4287.1333 -4290.9055 LINE MINIMIZER BRACKET: DX 8.3534e-07 7.51806e-06 DU -0.000134337 0.00841014 DUDX -7.18385 -3.64333 28.1976 LINE MINIMIZER REDUCING GRADIENT FROM 4269.53 TO 4.26953 PRESSURE: 3085 -4426.47 -95.3727 -51.3535 -95.3727 -4429.05 3.64992 -51.3535 3.64992 -4013.98 GPRESSURE: 3085 -4427.72 -96.4514 -55.682 -95.8684 -4432.33 1.95314 -50.5924 4.79487 -4017.04 ENERGY: 3085 2593.7215 3617.1722 5547.5957 9.4620 -91063.4902 2363.9138 0.0000 0.0000 0.0000 -76931.6251 0.0000 -76931.6251 -76931.6251 0.0000 -4289.8344 -4292.3639 329585.6008 -4289.8344 -4292.3639 PRESSURE: 3086 -4427.44 -95.0403 -50.901 -95.0403 -4430.39 5.04401 -50.901 5.04401 -4020.8 GPRESSURE: 3086 -4429.06 -95.828 -54.9568 -95.7102 -4432.28 3.17917 -50.0266 5.94483 -4020.1 ENERGY: 3086 2593.8496 3616.9152 5547.5968 9.4473 -91065.1468 2365.1143 0.0000 0.0000 0.0000 -76932.2236 0.0000 -76932.2236 -76932.2236 0.0000 -4292.8776 -4293.8130 329585.6008 -4292.8776 -4293.8130 PRESSURE: 3087 -4430.64 -94.3116 -49.9737 -94.3116 -4434.3 7.95103 -49.9737 7.95103 -4035.86 GPRESSURE: 3087 -4431.97 -94.5365 -53.4791 -95.3414 -4432.37 5.73066 -48.8457 8.34434 -4026.55 ENERGY: 3087 2596.2108 3617.1360 5547.6268 9.4495 -91068.5852 2367.6945 0.0000 0.0000 0.0000 -76930.4677 0.0000 -76930.4677 -76930.4677 0.0000 -4300.2679 -4296.9622 329585.6008 -4300.2679 -4296.9622 LINE MINIMIZER BRACKET: DX 0.00050951 0.00101902 DU -0.598491 1.75588 DUDX -2267.51 -263.928 3748.91 PRESSURE: 3088 -4427.68 -94.9775 -50.8092 -94.9775 -4430.7 5.33012 -50.8092 5.33012 -4022.22 GPRESSURE: 3088 -4429.32 -95.7079 -54.8106 -95.6825 -4432.28 3.43227 -49.9105 6.18127 -4020.72 ENERGY: 3088 2593.9594 3616.8932 5547.5982 9.4456 -91065.4794 2365.3615 0.0000 0.0000 0.0000 -76932.2215 0.0000 -76932.2215 -76932.2215 0.0000 -4293.5341 -4294.1091 329585.6008 -4293.5341 -4294.1091 LINE MINIMIZER BRACKET: DX 0.00050951 0.000101902 DU -0.598491 0.00204739 DUDX -2267.51 -263.928 137.002 PRESSURE: 3089 -4427.56 -95.0142 -50.865 -95.0142 -4430.52 5.17578 -50.865 5.17578 -4021.48 GPRESSURE: 3089 -4429.19 -95.7756 -54.8955 -95.7006 -4432.27 3.29535 -49.9791 6.05355 -4020.41 ENERGY: 3089 2593.8972 3616.9038 5547.5974 9.4464 -91065.3052 2365.2289 0.0000 0.0000 0.0000 -76932.2316 0.0000 -76932.2316 -76932.2316 0.0000 -4293.1852 -4293.9546 329585.6008 -4293.1852 -4293.9546 LINE MINIMIZER BRACKET: DX 4.73467e-05 5.45553e-05 DU -0.00800912 0.0100565 DUDX -263.928 -77.6666 137.002 PRESSURE: 3090 -4427.58 -95.0105 -50.8606 -95.0105 -4430.55 5.19688 -50.8606 5.19688 -4021.59 GPRESSURE: 3090 -4429.21 -95.7676 -54.887 -95.6998 -4432.27 3.3138 -49.9732 6.07074 -4020.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 2593.9059 3616.9020 5547.5975 9.4463 -91065.3318 2365.2485 0.0000 0.0000 0.0000 -76932.2315 0.0000 -76932.2315 -76932.2315 0.0000 -4293.2374 -4293.9782 329585.6008 -4293.2374 -4293.9782 LINE MINIMIZER BRACKET: DX 4.73467e-05 8.08604e-06 DU -0.00800912 2.93272e-05 DUDX -263.928 -77.6666 -45.8412 PRESSURE: 3091 -4427.56 -95.0142 -50.865 -95.0142 -4430.52 5.17578 -50.865 5.17578 -4021.48 GPRESSURE: 3091 -4429.19 -95.7756 -54.8955 -95.7006 -4432.27 3.29536 -49.9791 6.05355 -4020.41 ENERGY: 3091 2593.8972 3616.9038 5547.5974 9.4464 -91065.3052 2365.2289 0.0000 0.0000 0.0000 -76932.2316 0.0000 -76932.2316 -76932.2316 0.0000 -4293.1852 -4293.9546 329585.6008 -4293.1852 -4293.9546 LINE MINIMIZER REDUCING GRADIENT FROM 3709.73 TO 3.70973 PRESSURE: 3092 -4433.93 -95.3846 -51.2378 -95.3846 -4437.19 5.82885 -51.2378 5.82885 -4024.51 GPRESSURE: 3092 -4429.49 -95.6244 -55.3051 -96.0711 -4431.44 3.35083 -50.5954 6.04571 -4017.56 ENERGY: 3092 2595.9363 3617.4553 5547.5304 9.4007 -91070.0537 2365.8960 0.0000 0.0000 0.0000 -76933.8351 0.0000 -76933.8351 -76933.8351 0.0000 -4298.5463 -4292.8323 329585.6008 -4298.5463 -4292.8323 PRESSURE: 3093 -4440.54 -95.7871 -51.5518 -95.7871 -4444.13 6.40841 -51.5518 6.40841 -4027.83 GPRESSURE: 3093 -4429.73 -95.5116 -55.6581 -96.481 -4430.59 3.32653 -51.1503 5.97269 -4014.7 ENERGY: 3093 2598.5235 3618.2029 5547.4746 9.3670 -91074.7541 2366.6103 0.0000 0.0000 0.0000 -76934.5757 0.0000 -76934.5757 -76934.5757 0.0000 -4304.1657 -4291.6732 329585.6008 -4304.1657 -4291.6732 PRESSURE: 3094 -4454.67 -96.5344 -52.3361 -96.5344 -4459.13 7.64697 -52.3361 7.64697 -4035.45 GPRESSURE: 3094 -4430.25 -95.238 -56.504 -97.2475 -4429.11 3.3517 -52.4025 5.88956 -4009.09 ENERGY: 3094 2605.3440 3620.2864 5547.3963 9.3358 -91084.2155 2368.1825 0.0000 0.0000 0.0000 -76933.6704 0.0000 -76933.6704 -76933.6704 0.0000 -4316.4175 -4289.4852 329585.6008 -4316.4175 -4289.4852 LINE MINIMIZER BRACKET: DX 0.000532313 0.00106463 DU -0.740627 0.905301 DUDX -2187.89 -664.789 2385.4 PRESSURE: 3095 -4443.55 -95.975 -51.6906 -95.975 -4447.32 6.6856 -51.6906 6.6856 -4029.42 GPRESSURE: 3095 -4429.86 -95.474 -55.8118 -96.6713 -4430.27 3.33855 -51.3933 5.96074 -4013.49 ENERGY: 3095 2599.8319 3618.5929 5547.4536 9.3561 -91076.8450 2366.9387 0.0000 0.0000 0.0000 -76934.6719 0.0000 -76934.6719 -76934.6719 0.0000 -4306.7639 -4291.2047 329585.6008 -4306.7639 -4291.2047 LINE MINIMIZER BRACKET: DX 0.000233561 0.000831065 DU -0.0961777 1.00148 DUDX -664.789 3.87912 2385.4 PRESSURE: 3096 -4443.24 -95.9595 -51.6759 -95.9595 -4446.99 6.65566 -51.6759 6.65566 -4029.26 GPRESSURE: 3096 -4429.84 -95.4813 -55.7967 -96.6556 -4430.29 3.33516 -51.368 5.95962 -4013.61 ENERGY: 3096 2599.6963 3618.5522 5547.4556 9.3571 -91076.6336 2366.9054 0.0000 0.0000 0.0000 -76934.6671 0.0000 -76934.6671 -76934.6671 0.0000 -4306.4988 -4291.2486 329585.6008 -4306.4988 -4291.2486 LINE MINIMIZER BRACKET: DX 2.33561e-05 0.000831065 DU -0.00477785 1.00148 DUDX -63.0064 3.87912 2385.4 PRESSURE: 3097 -4443.52 -95.973 -51.6903 -95.973 -4447.29 6.68281 -51.6903 6.68281 -4029.4 GPRESSURE: 3097 -4429.86 -95.4742 -55.8117 -96.6692 -4430.27 3.33872 -51.3919 5.96083 -4013.5 ENERGY: 3097 2599.8182 3618.5888 5547.4538 9.3562 -91076.8248 2366.9353 0.0000 0.0000 0.0000 -76934.6725 0.0000 -76934.6725 -76934.6725 0.0000 -4306.7385 -4291.2104 329585.6008 -4306.7385 -4291.2104 LINE MINIMIZER BRACKET: DX 2.10204e-05 2.33561e-06 DU -0.00533724 0.000559384 DUDX -63.0064 -2.80849 3.87912 LINE MINIMIZER REDUCING GRADIENT FROM 3878.25 TO 3.87825 PRESSURE: 3098 -4439.8 -95.4438 -53.7955 -95.4438 -4445.14 4.97845 -53.7955 4.97845 -4025.96 GPRESSURE: 3098 -4428.87 -94.823 -57.1572 -95.8009 -4429.82 2.01836 -53.1387 4.50796 -4013.48 ENERGY: 3098 2599.4539 3618.5356 5547.3974 9.3624 -91078.7948 2367.7927 0.0000 0.0000 0.0000 -76936.2528 0.0000 -76936.2528 -76936.2528 0.0000 -4303.6328 -4290.7224 329585.6008 -4303.6328 -4290.7224 PRESSURE: 3099 -4436.42 -94.9358 -55.8992 -94.9358 -4443.3 3.29993 -55.8992 3.29993 -4022.84 GPRESSURE: 3099 -4427.94 -94.1877 -58.4994 -94.946 -4429.37 0.720639 -54.8753 3.07933 -4013.49 ENERGY: 3099 2599.5474 3618.6568 5547.3508 9.3815 -91080.7796 2368.6984 0.0000 0.0000 0.0000 -76937.1447 0.0000 -76937.1447 -76937.1447 0.0000 -4300.8518 -4290.2702 329585.6008 -4300.8518 -4290.2702 PRESSURE: 3100 -4430.48 -93.8695 -60.1325 -93.8695 -4440.47 -0.0579982 -60.1325 -0.0579982 -4017.49 GPRESSURE: 3100 -4426.08 -92.867 -61.1831 -93.171 -4428.46 -1.88451 -58.3634 0.21473 -4013.53 TIMING: 3100 CPU: 30.7161, 0.00957918/step Wall: 30.7161, 0.00957918/step, 0.0023948 hours remaining, 3658.347656 MB of memory 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 2601.1083 3619.4214 5547.2867 9.4588 -91084.6965 2370.6576 0.0000 0.0000 0.0000 -76936.7639 0.0000 -76936.7639 -76936.7639 0.0000 -4296.1463 -4289.3548 329585.6008 -4296.1463 -4289.3548 LINE MINIMIZER BRACKET: DX 0.000495811 0.000991623 DU -0.891872 0.380816 DUDX -2467.99 -1056.98 1768.17 PRESSURE: 3101 -4434.09 -94.5863 -57.4496 -94.5863 -4442.11 2.0748 -57.4496 2.0748 -4020.79 GPRESSURE: 3101 -4427.23 -93.7447 -59.4856 -94.338 -4429.03 -0.226402 -56.1552 2.03541 -4013.56 ENERGY: 3101 2599.9071 3618.8564 5547.3228 9.4038 -91082.2273 2369.3939 0.0000 0.0000 0.0000 -76937.3434 0.0000 -76937.3434 -76937.3434 0.0000 -4298.9972 -4289.9400 329585.6008 -4298.9972 -4289.9400 LINE MINIMIZER BRACKET: DX 0.000363677 0.000627946 DU -0.198695 0.579511 DUDX -1056.98 -21.2926 1768.17 PRESSURE: 3102 -4433.68 -94.5048 -57.7056 -94.5048 -4441.89 1.85463 -57.7056 1.85463 -4020.42 GPRESSURE: 3102 -4427.1 -93.6476 -59.6426 -94.2123 -4428.94 -0.39905 -56.3637 1.84701 -4013.53 ENERGY: 3102 2599.9941 3618.9004 5547.3185 9.4084 -91082.4532 2369.5167 0.0000 0.0000 0.0000 -76937.3152 0.0000 -76937.3152 -76937.3152 0.0000 -4298.6653 -4289.8566 329585.6008 -4298.6653 -4289.8566 LINE MINIMIZER BRACKET: DX 0.000363677 6.27946e-05 DU -0.198695 0.028203 DUDX -1056.98 -21.2926 157.552 PRESSURE: 3103 -4434.04 -94.5761 -57.4759 -94.5761 -4442.08 2.05646 -57.4759 2.05646 -4020.75 GPRESSURE: 3103 -4427.21 -93.7332 -59.502 -94.3235 -4429.01 -0.240196 -56.1768 2.02037 -4013.55 ENERGY: 3103 2599.9154 3618.8607 5547.3224 9.4043 -91082.2453 2369.4061 0.0000 0.0000 0.0000 -76937.3364 0.0000 -76937.3364 -76937.3364 0.0000 -4298.9584 -4289.9263 329585.6008 -4298.9584 -4289.9263 LINE MINIMIZER BRACKET: DX 0.000363677 6.27946e-06 DU -0.198695 0.00697994 DUDX -1056.98 -21.2926 -3.40551 PRESSURE: 3104 -4434.09 -94.5863 -57.4496 -94.5863 -4442.11 2.0748 -57.4496 2.0748 -4020.79 GPRESSURE: 3104 -4427.23 -93.7447 -59.4856 -94.338 -4429.03 -0.226408 -56.1552 2.03542 -4013.56 ENERGY: 3104 2599.9071 3618.8564 5547.3228 9.4038 -91082.2274 2369.3939 0.0000 0.0000 0.0000 -76937.3434 0.0000 -76937.3434 -76937.3434 0.0000 -4298.9972 -4289.9400 329585.6008 -4298.9972 -4289.9400 LINE MINIMIZER REDUCING GRADIENT FROM 4453.32 TO 4.45332 PRESSURE: 3105 -4421.4 -95.9382 -58.9658 -95.9382 -4430.56 2.57255 -58.9658 2.57255 -4013.89 GPRESSURE: 3105 -4422.26 -95.647 -60.3257 -95.6636 -4426.25 1.34251 -57.3133 3.0357 -4012.88 ENERGY: 3105 2597.2437 3618.5681 5547.2371 9.4434 -91081.6230 2370.2561 0.0000 0.0000 0.0000 -76938.8745 0.0000 -76938.8745 -76938.8745 0.0000 -4288.6149 -4287.1288 329585.6008 -4288.6149 -4287.1288 PRESSURE: 3106 -4409.03 -97.2909 -60.5662 -97.2909 -4419.41 3.02023 -60.5662 3.02023 -4007.42 GPRESSURE: 3106 -4417.28 -97.5506 -61.2541 -96.99 -4423.54 2.85956 -58.5577 3.98467 -4012.3 ENERGY: 3106 2595.2105 3618.4674 5547.1609 9.4938 -91081.0398 2371.1732 0.0000 0.0000 0.0000 -76939.5340 0.0000 -76939.5340 -76939.5340 0.0000 -4278.6195 -4284.3749 329585.6008 -4278.6195 -4284.3749 PRESSURE: 3107 -4385.47 -99.9165 -63.6739 -99.9165 -4398.37 3.97312 -63.6739 3.97312 -3995.76 GPRESSURE: 3107 -4407.53 -101.288 -63.0139 -99.5752 -4418.38 5.94132 -60.9543 5.93083 -4011.42 ENERGY: 3107 2593.0320 3618.8289 5547.0367 9.6267 -91080.0060 2373.1757 0.0000 0.0000 0.0000 -76938.3059 0.0000 -76938.3059 -76938.3059 0.0000 -4259.8657 -4279.1095 329585.6008 -4259.8657 -4279.1095 LINE MINIMIZER BRACKET: DX 0.000453805 0.00090761 DU -0.659473 1.22809 DUDX -2491.95 -530.739 3393.14 PRESSURE: 3108 -4405.63 -97.659 -60.9975 -97.659 -4416.32 3.14972 -60.9975 3.14972 -4005.69 GPRESSURE: 3108 -4415.91 -98.0748 -61.4963 -97.3535 -4422.77 3.29148 -58.8881 4.25498 -4012.17 ENERGY: 3108 2594.7514 3618.4730 5547.1411 9.5099 -91080.8849 2371.4416 0.0000 0.0000 0.0000 -76939.5680 0.0000 -76939.5680 -76939.5680 0.0000 -4275.8798 -4283.6149 329585.6008 -4275.8798 -4283.6149 LINE MINIMIZER BRACKET: DX 0.000127851 0.000779759 DU -0.0340006 1.26209 DUDX -530.739 21.9281 3393.14 PRESSURE: 3109 -4405.97 -97.626 -60.9574 -97.626 -4416.62 3.13244 -60.9574 3.13244 -4005.85 GPRESSURE: 3109 -4416.05 -98.026 -61.4753 -97.3211 -4422.84 3.2443 -58.858 4.22403 -4012.17 ENERGY: 3109 2594.7951 3618.4717 5547.1430 9.5083 -91080.8966 2371.4145 0.0000 0.0000 0.0000 -76939.5640 0.0000 -76939.5640 -76939.5640 0.0000 -4276.1480 -4283.6864 329585.6008 -4276.1480 -4283.6864 LINE MINIMIZER BRACKET: DX 1.27851e-05 0.000779759 DU -0.00402642 1.26209 DUDX -33.3078 21.9281 3393.14 PRESSURE: 3110 -4405.67 -97.6531 -60.9925 -97.6531 -4416.35 3.14803 -60.9925 3.14803 -4005.71 GPRESSURE: 3110 -4415.93 -98.0674 -61.4934 -97.3476 -4422.78 3.28687 -58.8841 4.25187 -4012.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 2594.7557 3618.4728 5547.1413 9.5098 -91080.8880 2371.4389 0.0000 0.0000 0.0000 -76939.5695 0.0000 -76939.5695 -76939.5695 0.0000 -4275.9088 -4283.6243 329585.6008 -4275.9088 -4283.6243 LINE MINIMIZER BRACKET: DX 1.15066e-05 1.27851e-06 DU -0.00552022 0.0014938 DUDX -33.3078 16.4028 21.9281 PRESSURE: 3111 -4405.7 -97.6508 -60.9888 -97.6508 -4416.38 3.14473 -60.9888 3.14473 -4005.72 GPRESSURE: 3111 -4415.94 -98.0635 -61.4914 -97.3454 -4422.79 3.28104 -58.8813 4.24725 -4012.17 ENERGY: 3111 2594.7596 3618.4727 5547.1414 9.5096 -91080.8911 2371.4364 0.0000 0.0000 0.0000 -76939.5712 0.0000 -76939.5712 -76939.5712 0.0000 -4275.9354 -4283.6332 329585.6008 -4275.9354 -4283.6332 LINE MINIMIZER BRACKET: DX 1.03559e-05 1.15066e-06 DU -0.00725219 0.00173197 DUDX -33.3078 11.4282 16.4028 PRESSURE: 3112 -4405.73 -97.6471 -60.9851 -97.6471 -4416.4 3.14311 -60.9851 3.14311 -4005.74 GPRESSURE: 3112 -4415.95 -98.0586 -61.4893 -97.3416 -4422.79 3.27669 -58.8784 4.24445 -4012.17 ENERGY: 3112 2594.7632 3618.4726 5547.1416 9.5095 -91080.8911 2371.4342 0.0000 0.0000 0.0000 -76939.5700 0.0000 -76939.5700 -76939.5700 0.0000 -4275.9560 -4283.6378 329585.6008 -4275.9560 -4283.6378 LINE MINIMIZER BRACKET: DX 1.03559e-06 1.15066e-06 DU -0.00122782 0.00173197 DUDX 6.95486 11.4282 16.4028 PRESSURE: 3113 -4405.7 -97.6508 -60.9888 -97.6508 -4416.38 3.14473 -60.9888 3.14473 -4005.72 GPRESSURE: 3113 -4415.94 -98.0635 -61.4914 -97.3454 -4422.79 3.28103 -58.8813 4.24725 -4012.17 ENERGY: 3113 2594.7596 3618.4727 5547.1414 9.5096 -91080.8911 2371.4364 0.0000 0.0000 0.0000 -76939.5713 0.0000 -76939.5713 -76939.5713 0.0000 -4275.9354 -4283.6332 329585.6008 -4275.9354 -4283.6332 LINE MINIMIZER REDUCING GRADIENT FROM 4759.32 TO 4.75932 PRESSURE: 3114 -4402.47 -96.25 -60.102 -96.25 -4410.26 2.88815 -60.102 2.88815 -3999.72 GPRESSURE: 3114 -4414.19 -96.9562 -60.2324 -95.9367 -4420.87 3.07174 -57.714 3.26717 -4008.52 ENERGY: 3114 2593.7242 3618.7249 5547.0582 9.5186 -91082.5048 2372.2187 0.0000 0.0000 0.0000 -76941.2602 0.0000 -76941.2602 -76941.2602 0.0000 -4270.8165 -4281.1924 329585.6008 -4270.8165 -4281.1924 PRESSURE: 3115 -4399.58 -94.7362 -59.271 -94.7362 -4404.52 2.68101 -59.271 2.68101 -3994.14 GPRESSURE: 3115 -4412.44 -95.7443 -59.0219 -94.4213 -4418.99 2.90383 -56.5954 2.33891 -4004.93 ENERGY: 3115 2593.2046 3619.1622 5546.9873 9.5427 -91084.1281 2373.0586 0.0000 0.0000 0.0000 -76942.1727 0.0000 -76942.1727 -76942.1727 0.0000 -4266.0791 -4278.7844 329585.6008 -4266.0791 -4278.7844 PRESSURE: 3116 -4394.91 -91.6782 -57.6022 -91.6782 -4394.1 2.14977 -57.6022 2.14977 -3984.07 GPRESSURE: 3116 -4409.01 -93.3048 -56.575 -91.3705 -4415.21 2.44074 -54.346 0.344552 -3997.81 ENERGY: 3116 2593.7121 3620.5915 5546.8829 9.6366 -91087.3605 2374.9163 0.0000 0.0000 0.0000 -76941.6211 0.0000 -76941.6211 -76941.6211 0.0000 -4257.6935 -4274.0113 329585.6008 -4257.6935 -4274.0113 LINE MINIMIZER BRACKET: DX 0.00043054 0.00086108 DU -0.912452 0.551586 DUDX -2939.62 -1118.62 2529.81 PRESSURE: 3117 -4397.88 -93.7691 -58.7522 -93.7691 -4401.02 2.49786 -58.7522 2.49786 -3990.77 GPRESSURE: 3117 -4411.28 -94.97 -58.2593 -93.454 -4417.75 2.743 -55.8945 1.69152 -4002.65 ENERGY: 3117 2593.1424 3619.5364 5546.9487 9.5659 -91085.1275 2373.6232 0.0000 0.0000 0.0000 -76942.3109 0.0000 -76942.3109 -76942.3109 0.0000 -4263.2204 -4277.2264 329585.6008 -4263.2204 -4277.2264 LINE MINIMIZER BRACKET: DX 0.000273768 0.000587313 DU -0.138202 0.689788 DUDX -1118.62 40.4101 2529.81 PRESSURE: 3118 -4398.02 -93.8663 -58.7995 -93.8663 -4401.33 2.50612 -58.7995 2.50612 -3991.1 GPRESSURE: 3118 -4411.38 -95.0474 -58.3296 -93.5507 -4417.84 2.74899 -55.9602 1.74532 -4002.88 ENERGY: 3118 2593.1393 3619.4956 5546.9523 9.5633 -91085.0147 2373.5657 0.0000 0.0000 0.0000 -76942.2985 0.0000 -76942.2985 -76942.2985 0.0000 -4263.4845 -4277.3670 329585.6008 -4263.4845 -4277.3670 LINE MINIMIZER BRACKET: DX 2.73768e-05 0.000587313 DU -0.012384 0.689788 DUDX -75.5591 40.4101 2529.81 PRESSURE: 3119 -4397.89 -93.7762 -58.7602 -93.7762 -4401.05 2.49754 -58.7602 2.49754 -3990.8 GPRESSURE: 3119 -4411.29 -94.9751 -58.2698 -93.461 -4417.76 2.7427 -55.9043 1.69592 -4002.67 ENERGY: 3119 2593.1420 3619.5323 5546.9490 9.5656 -91085.1170 2373.6175 0.0000 0.0000 0.0000 -76942.3105 0.0000 -76942.3105 -76942.3105 0.0000 -4263.2476 -4277.2412 329585.6008 -4263.2476 -4277.2412 LINE MINIMIZER BRACKET: DX 2.73768e-06 0.000587313 DU -0.000389431 0.689788 DUDX 28.8112 40.4101 2529.81 PRESSURE: 3120 -4397.88 -93.7691 -58.7522 -93.7691 -4401.02 2.49786 -58.7522 2.49786 -3990.77 GPRESSURE: 3120 -4411.28 -94.97 -58.2593 -93.454 -4417.75 2.74301 -55.8945 1.69152 -4002.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 2593.1424 3619.5364 5546.9487 9.5659 -91085.1276 2373.6232 0.0000 0.0000 0.0000 -76942.3109 0.0000 -76942.3109 -76942.3109 0.0000 -4263.2204 -4277.2264 329585.6008 -4263.2204 -4277.2264 LINE MINIMIZER REDUCING GRADIENT FROM 3933.24 TO 3.93324 PRESSURE: 3121 -4405.58 -94.8523 -58.4922 -94.8523 -4408.49 2.76379 -58.4922 2.76379 -3995.61 GPRESSURE: 3121 -4411.6 -95.8933 -58.6428 -93.6369 -4419.21 1.78152 -55.9472 0.820939 -4003.09 ENERGY: 3121 2595.1333 3619.7803 5546.9121 9.5375 -91089.8237 2374.6459 0.0000 0.0000 0.0000 -76943.8146 0.0000 -76943.8146 -76943.8146 0.0000 -4269.8943 -4277.9657 329585.6008 -4269.8943 -4277.9657 PRESSURE: 3122 -4413.47 -95.8801 -58.2496 -95.8801 -4416.16 2.97694 -58.2496 2.97694 -4000.78 GPRESSURE: 3122 -4411.8 -96.774 -59.0296 -93.7728 -4420.57 0.766851 -56.0057 -0.0937663 -4003.57 ENERGY: 3122 2597.6118 3620.1935 5546.8832 9.5202 -91094.4538 2375.7136 0.0000 0.0000 0.0000 -76944.5315 0.0000 -76944.5315 -76944.5315 0.0000 -4276.8018 -4278.6491 329585.6008 -4276.8018 -4278.6491 PRESSURE: 3123 -4430.16 -97.9575 -57.8848 -97.9575 -4432.66 3.33646 -57.8848 3.33646 -4011.99 GPRESSURE: 3123 -4412.3 -98.5953 -59.9065 -94.0889 -4423.55 -1.33163 -56.2169 -1.99452 -4004.55 ENERGY: 3123 2604.0352 3621.5276 5546.8487 9.5187 -91103.7627 2377.9883 0.0000 0.0000 0.0000 -76943.8443 0.0000 -76943.8443 -76943.8443 0.0000 -4291.6020 -4280.1350 329585.6008 -4291.6020 -4280.1350 LINE MINIMIZER BRACKET: DX 0.000461789 0.000923579 DU -0.716921 0.687255 DUDX -2378.4 -820.27 2306.96 PRESSURE: 3124 -4417.69 -96.4499 -58.1498 -96.4499 -4420.32 3.05745 -58.1498 3.05745 -4003.58 GPRESSURE: 3124 -4411.89 -97.2725 -59.2599 -93.875 -4421.3 0.204328 -56.0581 -0.606404 -4003.81 ENERGY: 3124 2599.1066 3620.4777 5546.8712 9.5155 -91096.8666 2376.2917 0.0000 0.0000 0.0000 -76944.6038 0.0000 -76944.6038 -76944.6038 0.0000 -4280.5299 -4278.9989 329585.6008 -4280.5299 -4278.9989 LINE MINIMIZER BRACKET: DX 0.000242134 0.000681445 DU -0.0722669 0.759522 DUDX -820.27 -1.91848 2306.96 LINE MINIMIZER REDUCING GRADIENT FROM 3538.44 TO 3.53844 PRESSURE: 3125 -4418.4 -96.4132 -57.5852 -96.4132 -4426.79 4.01475 -57.5852 4.01475 -4007.59 GPRESSURE: 3125 -4411.72 -98.0363 -59.7001 -93.9981 -4425.38 1.61665 -56.5825 0.967096 -4006.3 ENERGY: 3125 2599.1471 3620.1575 5546.8273 9.4728 -91098.6140 2377.0405 0.0000 0.0000 0.0000 -76945.9687 0.0000 -76945.9687 -76945.9687 0.0000 -4284.2589 -4281.1332 329585.6008 -4284.2589 -4281.1332 PRESSURE: 3126 -4419.34 -96.3671 -57.0093 -96.3671 -4433.45 4.96775 -57.0093 4.96775 -4011.78 GPRESSURE: 3126 -4411.54 -98.7946 -60.1239 -94.1163 -4429.4 3.01543 -57.0891 2.53369 -4008.75 ENERGY: 3126 2599.6444 3619.9911 5546.7932 9.4439 -91100.3032 2377.8238 0.0000 0.0000 0.0000 -76946.6068 0.0000 -76946.6068 -76946.6068 0.0000 -4288.1887 -4283.2335 329585.6008 -4288.1887 -4283.2335 PRESSURE: 3127 -4422.08 -96.2598 -55.8692 -96.2598 -4447.66 6.98711 -55.8692 6.98711 -4021.05 GPRESSURE: 3127 -4411.34 -100.31 -60.9522 -94.3501 -4437.6 5.9242 -58.081 5.76416 -4013.86 ENERGY: 3127 2602.0087 3620.1201 5546.7545 9.4274 -91103.7467 2379.4975 0.0000 0.0000 0.0000 -76945.9384 0.0000 -76945.9384 -76945.9384 0.0000 -4296.9288 -4287.5990 329585.6008 -4296.9288 -4287.5990 LINE MINIMIZER BRACKET: DX 0.000471897 0.000943793 DU -0.638066 0.668362 DUDX -2127.97 -715.982 2113.47 PRESSURE: 3128 -4419.96 -96.3363 -56.7158 -96.3363 -4436.9 5.50314 -56.7158 5.50314 -4014 GPRESSURE: 3128 -4411.51 -99.1688 -60.3296 -94.1698 -4431.44 3.77646 -57.3355 3.3745 -4010.01 ENERGY: 3128 2600.0669 3619.9655 5546.7798 9.4346 -91101.1698 2378.2309 0.0000 0.0000 0.0000 -76946.6921 0.0000 -76946.6921 -76946.6921 0.0000 -4290.2862 -4284.3210 329585.6008 -4290.2862 -4284.3210 LINE MINIMIZER BRACKET: DX 0.000237243 0.00070655 DU -0.0853031 0.753665 DUDX -715.982 -5.38951 2113.47 PRESSURE: 3129 -4420.18 -96.3153 -56.6198 -96.3153 -4437.96 5.64797 -56.6198 5.64797 -4014.65 GPRESSURE: 3129 -4411.53 -99.2702 -60.3816 -94.1723 -4432.07 3.98794 -57.3997 3.61079 -4010.37 ENERGY: 3129 2600.2150 3619.9654 5546.7763 9.4325 -91101.4363 2378.3539 0.0000 0.0000 0.0000 -76946.6932 0.0000 -76946.6932 -76946.6932 0.0000 -4290.9338 -4284.6560 329585.6008 -4290.9338 -4284.6560 LINE MINIMIZER BRACKET: DX 7.0655e-05 0.000635895 DU -0.00111617 0.754781 DUDX -5.38951 206.333 2113.47 PRESSURE: 3130 -4420.08 -96.3213 -56.662 -96.3213 -4437.47 5.58057 -56.662 5.58057 -4014.36 GPRESSURE: 3130 -4411.53 -99.2196 -60.3554 -94.1672 -4431.77 3.88983 -57.3674 3.50144 -4010.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 2600.1450 3619.9650 5546.7779 9.4334 -91101.3170 2378.2967 0.0000 0.0000 0.0000 -76946.6990 0.0000 -76946.6990 -76946.6990 0.0000 -4290.6375 -4284.5061 329585.6008 -4290.6375 -4284.5061 LINE MINIMIZER BRACKET: DX 3.78399e-05 3.28151e-05 DU -0.00696226 0.00584609 DUDX -5.38951 108.01 206.333 PRESSURE: 3131 -4420.06 -96.3228 -56.6742 -96.3228 -4437.36 5.56925 -56.6742 5.56925 -4014.3 GPRESSURE: 3131 -4411.53 -99.2091 -60.3528 -94.1663 -4431.71 3.87216 -57.3636 3.48106 -4010.18 ENERGY: 3131 2600.1303 3619.9650 5546.7782 9.4336 -91101.2907 2378.2845 0.0000 0.0000 0.0000 -76946.6990 0.0000 -76946.6990 -76946.6990 0.0000 -4290.5735 -4284.4728 329585.6008 -4290.5735 -4284.4728 LINE MINIMIZER BRACKET: DX 6.99839e-06 3.28151e-05 DU -6.5193e-05 0.00584609 DUDX 87.0116 108.01 206.333 PRESSURE: 3132 -4420.08 -96.3213 -56.662 -96.3213 -4437.47 5.58057 -56.662 5.58057 -4014.36 GPRESSURE: 3132 -4411.53 -99.2196 -60.3554 -94.1672 -4431.77 3.88984 -57.3674 3.50144 -4010.21 ENERGY: 3132 2600.1450 3619.9650 5546.7779 9.4334 -91101.3170 2378.2967 0.0000 0.0000 0.0000 -76946.6990 0.0000 -76946.6990 -76946.6990 0.0000 -4290.6375 -4284.5060 329585.6008 -4290.6375 -4284.5060 LINE MINIMIZER REDUCING GRADIENT FROM 4452.01 TO 4.45201 PRESSURE: 3133 -4418.38 -94.3305 -55.7459 -94.3305 -4430.5 4.62316 -55.7459 4.62316 -4007.61 GPRESSURE: 3133 -4414.13 -97.7339 -59.685 -92.6169 -4426.96 4.21168 -56.8908 3.78436 -4006.02 ENERGY: 3133 2598.3211 3619.2248 5546.7170 9.4098 -91100.4678 2378.7365 0.0000 0.0000 0.0000 -76948.0586 0.0000 -76948.0586 -76948.0586 0.0000 -4285.4961 -4282.3702 329585.6008 -4285.4961 -4282.3702 PRESSURE: 3134 -4416.99 -92.3882 -54.8675 -92.3882 -4423.87 3.63922 -54.8675 3.63922 -4001.19 GPRESSURE: 3134 -4416.77 -96.309 -59.0351 -91.1233 -4422.17 4.50343 -56.4465 4.03982 -4001.87 ENERGY: 3134 2597.1053 3618.6726 5546.6647 9.3969 -91099.6101 2379.2205 0.0000 0.0000 0.0000 -76948.5501 0.0000 -76948.5501 -76948.5501 0.0000 -4280.6826 -4280.2708 329585.6008 -4280.6826 -4280.2708 PRESSURE: 3135 -4415.29 -88.3057 -53.2025 -88.3057 -4411.68 1.76328 -53.2025 1.76328 -3989.55 GPRESSURE: 3135 -4422.26 -93.3023 -57.7917 -87.9656 -4412.78 5.18225 -55.6129 4.64053 -3993.88 ENERGY: 3135 2596.4980 3618.1321 5546.5858 9.4030 -91097.9897 2380.3264 0.0000 0.0000 0.0000 -76947.0442 0.0000 -76947.0442 -76947.0442 0.0000 -4272.1738 -4276.3075 329585.6008 -4272.1738 -4276.3075 LINE MINIMIZER BRACKET: DX 0.000404308 0.000808616 DU -0.49154 1.50586 DUDX -2335.44 -216.745 4030.23 PRESSURE: 3136 -4416.78 -91.972 -54.6833 -91.972 -4422.56 3.47896 -54.6833 3.47896 -3999.98 GPRESSURE: 3136 -4417.33 -95.999 -58.8959 -90.7979 -4421.2 4.5984 -56.3461 4.12807 -4001.08 ENERGY: 3136 2596.9351 3618.5847 5546.6552 9.3956 -91099.4495 2379.3227 0.0000 0.0000 0.0000 -76948.5561 0.0000 -76948.5561 -76948.5561 0.0000 -4279.7732 -4279.8689 329585.6008 -4279.7732 -4279.8689 LINE MINIMIZER BRACKET: DX 8.08616e-05 0.000727755 DU -0.00601859 1.51187 DUDX -216.745 207.339 4030.23 PRESSURE: 3137 -4416.85 -92.1258 -54.7544 -92.1258 -4423.04 3.53454 -54.7544 3.53454 -4000.42 GPRESSURE: 3137 -4417.13 -96.1137 -58.9511 -90.9179 -4421.56 4.55954 -56.3863 4.09207 -4001.36 ENERGY: 3137 2596.9949 3618.6162 5546.6587 9.3960 -91099.5072 2379.2849 0.0000 0.0000 0.0000 -76948.5565 0.0000 -76948.5565 -76948.5565 0.0000 -4280.1046 -4280.0148 329585.6008 -4280.1046 -4280.0148 LINE MINIMIZER BRACKET: DX 5.11108e-05 2.97508e-05 DU -0.00642258 0.000403984 DUDX -216.745 51.2587 207.339 PRESSURE: 3138 -4416.89 -92.1689 -54.7725 -92.1689 -4423.17 3.54917 -54.7725 3.54917 -4000.54 GPRESSURE: 3138 -4417.09 -96.1468 -58.9653 -90.9528 -4421.66 4.55044 -56.397 4.08391 -4001.44 ENERGY: 3138 2597.0103 3618.6242 5546.6595 9.3961 -91099.5321 2379.2755 0.0000 0.0000 0.0000 -76948.5665 0.0000 -76948.5665 -76948.5665 0.0000 -4280.1997 -4280.0637 329585.6008 -4280.1997 -4280.0637 LINE MINIMIZER BRACKET: DX 4.37066e-05 7.40418e-06 DU -0.016381 0.00995838 DUDX -216.745 12.4126 51.2587 PRESSURE: 3139 -4416.9 -92.1913 -54.7832 -92.1913 -4423.24 3.55844 -54.7832 3.55844 -4000.61 GPRESSURE: 3139 -4417.06 -96.1636 -58.9734 -90.9704 -4421.71 4.54607 -56.403 4.07993 -4001.49 ENERGY: 3139 2597.0195 3618.6289 5546.6600 9.3962 -91099.5408 2379.2700 0.0000 0.0000 0.0000 -76948.5661 0.0000 -76948.5661 -76948.5661 0.0000 -4280.2489 -4280.0856 329585.6008 -4280.2489 -4280.0856 LINE MINIMIZER BRACKET: DX 4.37066e-06 7.40418e-06 DU -0.000355099 0.00995838 DUDX -10.4986 12.4126 51.2587 PRESSURE: 3140 -4416.89 -92.1712 -54.7739 -92.1712 -4423.18 3.55052 -54.7739 3.55052 -4000.55 GPRESSURE: 3140 -4417.09 -96.1487 -58.9663 -90.9546 -4421.66 4.55037 -56.3979 4.08403 -4001.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 2597.0112 3618.6246 5546.6596 9.3961 -91099.5327 2379.2750 0.0000 0.0000 0.0000 -76948.5661 0.0000 -76948.5661 -76948.5661 0.0000 -4280.2043 -4280.0655 329585.6008 -4280.2043 -4280.0655 LINE MINIMIZER BRACKET: DX 4.37066e-07 7.40418e-06 DU -0.000359857 0.00995838 DUDX 10.1198 12.4126 51.2587 PRESSURE: 3141 -4416.89 -92.1689 -54.7725 -92.1689 -4423.17 3.54917 -54.7725 3.54917 -4000.54 GPRESSURE: 3141 -4417.09 -96.1468 -58.9653 -90.9527 -4421.66 4.55044 -56.397 4.08391 -4001.44 ENERGY: 3141 2597.0103 3618.6242 5546.6595 9.3961 -91099.5321 2379.2755 0.0000 0.0000 0.0000 -76948.5665 0.0000 -76948.5665 -76948.5665 0.0000 -4280.1997 -4280.0637 329585.6008 -4280.1997 -4280.0637 LINE MINIMIZER REDUCING GRADIENT FROM 3554.79 TO 3.55479 PRESSURE: 3142 -4415.47 -92.5695 -55.2722 -92.5695 -4424.91 3.4001 -55.2722 3.4001 -4000.4 GPRESSURE: 3142 -4417.43 -96.1679 -58.9643 -91.2386 -4424.25 4.46796 -56.5956 4.04565 -4003.12 ENERGY: 3142 2596.1675 3618.0678 5546.5939 9.3834 -91099.9791 2379.8192 0.0000 0.0000 0.0000 -76949.9473 0.0000 -76949.9473 -76949.9473 0.0000 -4280.2618 -4281.6020 329585.6008 -4280.2618 -4281.6020 PRESSURE: 3143 -4414.28 -92.9289 -55.8058 -92.9289 -4426.91 3.19536 -55.8058 3.19536 -4000.49 GPRESSURE: 3143 -4417.78 -96.1623 -58.988 -91.5007 -4426.84 4.32185 -56.8204 3.94981 -4004.8 ENERGY: 3143 2595.6352 3617.6412 5546.5345 9.3764 -91100.4191 2380.3963 0.0000 0.0000 0.0000 -76950.8353 0.0000 -76950.8353 -76950.8353 0.0000 -4280.5601 -4283.1388 329585.6008 -4280.5601 -4283.1388 PRESSURE: 3144 -4412.76 -93.6086 -56.8437 -93.6086 -4431.69 2.80047 -56.8437 2.80047 -4001.36 GPRESSURE: 3144 -4418.61 -96.1584 -58.9764 -92.0169 -4432.08 4.0343 -57.2165 3.76239 -4008.13 ENERGY: 3144 2595.5025 3617.1780 5546.4344 9.3802 -91101.3395 2381.6540 0.0000 0.0000 0.0000 -76951.1905 0.0000 -76951.1905 -76951.1905 0.0000 -4281.9350 -4286.2749 329585.6008 -4281.9350 -4286.2749 PRESSURE: 3145 -4412.45 -94.6785 -58.833 -94.6785 -4444.09 1.82351 -58.833 1.82351 -4006.01 GPRESSURE: 3145 -4420.27 -96.041 -58.7511 -92.9384 -4442.41 3.23101 -57.8102 3.16106 -4014.87 ENERGY: 3145 2598.9701 3617.8125 5546.3078 9.4580 -91103.1261 2384.6083 0.0000 0.0000 0.0000 -76945.9693 0.0000 -76945.9693 -76945.9693 0.0000 -4287.5156 -4292.5179 329585.6008 -4287.5156 -4292.5179 LINE MINIMIZER BRACKET: DX 0.000905484 0.00181097 DU -0.35518 5.22121 DUDX -1419.89 722.094 5034.89 PRESSURE: 3146 -4413.17 -93.3954 -56.5115 -93.3954 -4430.02 2.91056 -56.5115 2.91056 -4001.01 GPRESSURE: 3146 -4418.36 -96.1589 -58.9886 -91.8507 -4430.38 4.11287 -57.0961 3.80706 -4007.09 ENERGY: 3146 2595.4094 3617.2711 5546.4641 9.3764 -91101.0582 2381.2311 0.0000 0.0000 0.0000 -76951.3061 0.0000 -76951.3061 -76951.3061 0.0000 -4281.4029 -4285.2759 329585.6008 -4281.4029 -4285.2759 LINE MINIMIZER BRACKET: DX 0.000612109 0.000293375 DU -0.470739 0.115559 DUDX -1419.89 27.2105 722.094 PRESSURE: 3147 -4413.26 -93.3508 -56.4473 -93.3508 -4429.69 2.93365 -56.4473 2.93365 -4000.95 GPRESSURE: 3147 -4418.31 -96.1609 -58.9955 -91.8162 -4430.02 4.12814 -57.0745 3.81735 -4006.86 ENERGY: 3147 2595.4064 3617.2974 5546.4706 9.3759 -91100.9948 2381.1448 0.0000 0.0000 0.0000 -76951.2996 0.0000 -76951.2996 -76951.2996 0.0000 -4281.2992 -4285.0625 329585.6008 -4281.2992 -4285.0625 LINE MINIMIZER BRACKET: DX 6.12109e-05 0.000293375 DU -0.00646789 0.115559 DUDX -117.661 27.2105 722.094 PRESSURE: 3148 -4413.18 -93.3865 -56.5062 -93.3865 -4429.99 2.91196 -56.5062 2.91196 -4001.01 GPRESSURE: 3148 -4418.35 -96.1548 -58.9905 -91.8433 -4430.34 4.11345 -57.0951 3.8074 -4007.08 ENERGY: 3148 2595.4088 3617.2737 5546.4648 9.3764 -91101.0538 2381.2223 0.0000 0.0000 0.0000 -76951.3079 0.0000 -76951.3079 -76951.3079 0.0000 -4281.3945 -4285.2564 329585.6008 -4281.3945 -4285.2564 LINE MINIMIZER BRACKET: DX 5.49435e-05 6.26741e-06 DU -0.00823738 0.00176949 DUDX -117.661 12.3828 27.2105 PRESSURE: 3149 -4413.19 -93.3816 -56.4949 -93.3816 -4429.97 2.91395 -56.4949 2.91395 -4001.01 GPRESSURE: 3149 -4418.36 -96.1542 -58.9857 -91.839 -4430.31 4.11484 -57.0875 3.80849 -4007.06 ENERGY: 3149 2595.4084 3617.2760 5546.4654 9.3763 -91101.0531 2381.2145 0.0000 0.0000 0.0000 -76951.3126 0.0000 -76951.3126 -76951.3126 0.0000 -4281.3910 -4285.2433 329585.6008 -4281.3910 -4285.2433 LINE MINIMIZER BRACKET: DX 4.94491e-05 5.49435e-06 DU -0.0129741 0.00473669 DUDX -117.661 -0.613623 12.3828 LINE MINIMIZER REDUCING GRADIENT FROM 3974.75 TO 3.97475 PRESSURE: 3150 -4424.28 -91.9896 -54.5977 -91.9896 -4440.87 3.19054 -54.5977 3.19054 -4011.35 GPRESSURE: 3150 -4417.76 -95.2236 -56.4527 -90.6142 -4429.86 3.48921 -54.6296 3.66762 -4007.54 TIMING: 3150 CPU: 31.1986, 0.00964926/step Wall: 31.1985, 0.00964926/step, 0.0022783 hours remaining, 3658.347656 MB of memory 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 2598.4789 3617.8828 5546.4017 9.3861 -91107.8573 2382.2594 0.0000 0.0000 0.0000 -76953.4485 0.0000 -76953.4485 -76953.4485 0.0000 -4292.1665 -4285.0555 329585.6008 -4292.1665 -4285.0555 PRESSURE: 3151 -4436.56 -90.5234 -52.7933 -90.5234 -4453.1 3.3496 -52.7933 3.3496 -4022.98 GPRESSURE: 3151 -4417.34 -94.24 -53.9807 -89.3646 -4429.67 2.73004 -52.234 3.38491 -4008.29 ENERGY: 3151 2603.0502 3618.9827 5546.3671 9.4396 -91114.8085 2383.4523 0.0000 0.0000 0.0000 -76953.5166 0.0000 -76953.5166 -76953.5166 0.0000 -4304.2107 -4285.1002 329585.6008 -4304.2107 -4285.1002 PRESSURE: 3152 -4463.85 -87.5401 -49.1928 -87.5401 -4480.5 3.55972 -49.1928 3.55972 -4049.37 GPRESSURE: 3152 -4416.21 -92.3285 -48.9135 -86.9014 -4429.09 1.0698 -47.368 2.65207 -4009.81 ENERGY: 3152 2616.7091 3622.6621 5546.3851 9.6771 -91128.4366 2386.3074 0.0000 0.0000 0.0000 -76946.6958 0.0000 -76946.6958 -76946.6958 0.0000 -4331.2408 -4285.0336 329585.6008 -4331.2408 -4285.0336 LINE MINIMIZER BRACKET: DX 0.000830706 0.00166141 DU -0.0681429 6.82078 DUDX -1319.68 1344.26 6706.36 PRESSURE: 3153 -4430.61 -91.2091 -53.641 -91.2091 -4447.22 3.24405 -53.641 3.24405 -4017.43 GPRESSURE: 3153 -4417.5 -94.6956 -55.1453 -89.9432 -4429.78 3.05828 -53.3675 3.48936 -4008 ENERGY: 3153 2600.7088 3618.4030 5546.3798 9.4089 -91111.5532 2382.8713 0.0000 0.0000 0.0000 -76953.7814 0.0000 -76953.7814 -76953.7814 0.0000 -4298.4227 -4285.0955 329585.6008 -4298.4227 -4285.0955 LINE MINIMIZER BRACKET: DX 0.000439241 0.000391465 DU -0.332938 0.264795 DUDX -1319.68 87.6196 1344.26 PRESSURE: 3154 -4429.96 -91.2943 -53.7587 -91.2943 -4446.59 3.24626 -53.7587 3.24626 -4016.8 GPRESSURE: 3154 -4417.53 -94.7559 -55.2987 -90.0165 -4429.8 3.10892 -53.5156 3.51515 -4007.95 ENERGY: 3154 2600.4669 3618.3448 5546.3816 9.4061 -91111.1849 2382.8082 0.0000 0.0000 0.0000 -76953.7773 0.0000 -76953.7773 -76953.7773 0.0000 -4297.7848 -4285.0921 329585.6008 -4297.7848 -4285.0921 LINE MINIMIZER BRACKET: DX 4.39241e-05 0.000391465 DU -0.00413099 0.264795 DUDX -53.2384 87.6196 1344.26 PRESSURE: 3155 -4430.44 -91.2266 -53.6709 -91.2266 -4447.07 3.24377 -53.6709 3.24377 -4017.28 GPRESSURE: 3155 -4417.5 -94.707 -55.1843 -89.9584 -4429.79 3.06971 -53.4045 3.4947 -4007.99 ENERGY: 3155 2600.6501 3618.3888 5546.3802 9.4082 -91111.4603 2382.8561 0.0000 0.0000 0.0000 -76953.7769 0.0000 -76953.7769 -76953.7769 0.0000 -4298.2638 -4285.0900 329585.6008 -4298.2638 -4285.0900 LINE MINIMIZER BRACKET: DX 1.05924e-05 0.000391465 DU -0.00448652 0.264795 DUDX 53.6591 87.6196 1344.26 PRESSURE: 3156 -4430.61 -91.2091 -53.641 -91.2091 -4447.22 3.24405 -53.641 3.24405 -4017.43 GPRESSURE: 3156 -4417.5 -94.6956 -55.1454 -89.9432 -4429.78 3.05829 -53.3675 3.48935 -4008 ENERGY: 3156 2600.7088 3618.4030 5546.3798 9.4089 -91111.5532 2382.8713 0.0000 0.0000 0.0000 -76953.7814 0.0000 -76953.7814 -76953.7814 0.0000 -4298.4227 -4285.0955 329585.6008 -4298.4227 -4285.0955 LINE MINIMIZER REDUCING GRADIENT FROM 4086.19 TO 4.08619 PRESSURE: 3157 -4430.66 -96.629 -56.7226 -96.629 -4446.11 0.582515 -56.7226 0.582515 -4014.21 GPRESSURE: 3157 -4415.71 -99.8154 -57.2922 -94.9317 -4428.42 0.763333 -55.2341 1.43137 -4000.81 ENERGY: 3157 2601.6080 3618.7910 5546.3636 9.4625 -91115.6875 2383.7931 0.0000 0.0000 0.0000 -76955.6694 0.0000 -76955.6694 -76955.6694 0.0000 -4296.9947 -4281.6488 329585.6008 -4296.9947 -4281.6488 PRESSURE: 3158 -4431.83 -101.996 -59.8652 -101.996 -4446.23 -2.07402 -59.8652 -2.07402 -4012.36 GPRESSURE: 3158 -4413.97 -104.902 -59.4569 -99.8922 -4427.2 -1.54625 -57.129 -0.639834 -3993.92 ENERGY: 3158 2604.3313 3619.7918 5546.3736 9.5499 -91119.8509 2384.8655 0.0000 0.0000 0.0000 -76954.9387 0.0000 -76954.9387 -76954.9387 0.0000 -4296.8079 -4278.3628 329585.6008 -4296.8079 -4278.3628 LINE MINIMIZER BRACKET: DX 0.000799097 0.000799097 DU -1.88794 0.730683 DUDX -4086.19 -777.853 2535.09 PRESSURE: 3159 -4430.8 -97.8693 -57.4258 -97.8693 -4446.02 -0.0314695 -57.4258 -0.0314695 -4013.66 GPRESSURE: 3159 -4415.28 -100.99 -57.7705 -96.076 -4428.12 0.233143 -55.6541 0.95306 -3999.19 ENERGY: 3159 2602.0724 3618.9668 5546.3636 9.4796 -91116.6301 2384.0261 0.0000 0.0000 0.0000 -76955.7217 0.0000 -76955.7217 -76955.7217 0.0000 -4296.8285 -4280.8655 329585.6008 -4296.8285 -4280.8655 LINE MINIMIZER BRACKET: DX 0.000183656 0.000615441 DU -0.052296 0.782979 DUDX -777.853 -16.7992 2535.09 PRESSURE: 3160 -4430.87 -98.2889 -57.6596 -98.2889 -4445.99 -0.23832 -57.6596 -0.23832 -4013.51 GPRESSURE: 3160 -4415.15 -101.386 -57.9302 -96.4649 -4428.01 0.0526439 -55.792 0.79164 -3998.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 2602.2496 3619.0330 5546.3639 9.4858 -91116.9492 2384.1059 0.0000 0.0000 0.0000 -76955.7110 0.0000 -76955.7110 -76955.7110 0.0000 -4296.7907 -4280.6095 329585.6008 -4296.7907 -4280.6095 LINE MINIMIZER BRACKET: DX 0.000183656 6.15441e-05 DU -0.052296 0.0106209 DUDX -777.853 -16.7992 238.201 PRESSURE: 3161 -4430.82 -97.9109 -57.4539 -97.9109 -4446.02 -0.0506622 -57.4539 -0.0506622 -4013.64 GPRESSURE: 3161 -4415.28 -101.029 -57.7909 -96.1144 -4428.11 0.216238 -55.6727 0.93811 -3999.14 ENERGY: 3161 2602.0896 3618.9733 5546.3636 9.4802 -91116.6645 2384.0340 0.0000 0.0000 0.0000 -76955.7238 0.0000 -76955.7238 -76955.7238 0.0000 -4296.8272 -4280.8428 329585.6008 -4296.8272 -4280.8428 LINE MINIMIZER BRACKET: DX 6.15441e-06 5.53897e-05 DU -0.00212796 0.0127488 DUDX -16.7992 8.72184 238.201 PRESSURE: 3162 -4430.82 -97.9068 -57.4515 -97.9068 -4446.02 -0.0485732 -57.4515 -0.0485732 -4013.65 GPRESSURE: 3162 -4415.28 -101.025 -57.7893 -96.1107 -4428.11 0.218058 -55.6713 0.939765 -3999.15 ENERGY: 3162 2602.0879 3618.9726 5546.3636 9.4802 -91116.6612 2384.0332 0.0000 0.0000 0.0000 -76955.7237 0.0000 -76955.7237 -76955.7237 0.0000 -4296.8275 -4280.8453 329585.6008 -4296.8275 -4280.8453 LINE MINIMIZER BRACKET: DX 6.15441e-07 5.53897e-05 DU -9.91437e-05 0.0127488 DUDX 6.17122 8.72184 238.201 PRESSURE: 3163 -4430.82 -97.9109 -57.4539 -97.9109 -4446.02 -0.0506616 -57.4539 -0.0506616 -4013.64 GPRESSURE: 3163 -4415.28 -101.029 -57.7909 -96.1144 -4428.11 0.216251 -55.6728 0.938109 -3999.14 ENERGY: 3163 2602.0896 3618.9733 5546.3636 9.4802 -91116.6645 2384.0340 0.0000 0.0000 0.0000 -76955.7238 0.0000 -76955.7238 -76955.7238 0.0000 -4296.8272 -4280.8428 329585.6008 -4296.8272 -4280.8428 LINE MINIMIZER REDUCING GRADIENT FROM 4090.03 TO 4.09003 PRESSURE: 3164 -4420.94 -97.0659 -56.9144 -97.0659 -4438.72 -1.75252 -56.9144 -1.75252 -4007 GPRESSURE: 3164 -4412.98 -99.7357 -57.4093 -94.8981 -4428.21 -0.717567 -54.787 0.147638 -3998.53 ENERGY: 3164 2600.0915 3618.7123 5546.3363 9.4870 -91116.0182 2384.3634 0.0000 0.0000 0.0000 -76957.0278 0.0000 -76957.0278 -76957.0278 0.0000 -4288.8852 -4279.9061 329585.6008 -4288.8852 -4279.9061 PRESSURE: 3165 -4411.39 -96.2324 -56.3975 -96.2324 -4431.7 -3.49805 -56.3975 -3.49805 -4000.64 GPRESSURE: 3165 -4410.75 -98.4634 -57.0334 -93.6985 -4428.31 -1.69466 -53.9133 -0.693045 -3997.94 ENERGY: 3165 2598.5265 3618.6001 5546.3142 9.4996 -91115.3765 2384.7263 0.0000 0.0000 0.0000 -76957.7097 0.0000 -76957.7097 -76957.7097 0.0000 -4281.2445 -4278.9982 329585.6008 -4281.2445 -4278.9982 PRESSURE: 3166 -4393.07 -94.4731 -55.3493 -94.4731 -4418.57 -7.05895 -55.3493 -7.05895 -3988.76 GPRESSURE: 3166 -4406.24 -95.8541 -56.2282 -91.2352 -4428.59 -3.73275 -52.1097 -2.45137 -3996.76 ENERGY: 3166 2596.6938 3618.8222 5546.2859 9.5428 -91114.0474 2385.5549 0.0000 0.0000 0.0000 -76957.1477 0.0000 -76957.1477 -76957.1477 0.0000 -4266.7971 -4277.1974 329585.6008 -4266.7971 -4277.1974 LINE MINIMIZER BRACKET: DX 0.000396571 0.000793142 DU -0.681859 0.561936 DUDX -2512.92 -936.358 2217.02 PRESSURE: 3167 -4406.04 -95.7365 -56.1048 -95.7365 -4427.83 -4.49544 -56.1048 -4.49544 -3997.1 GPRESSURE: 3167 -4409.44 -97.7212 -56.8163 -92.9981 -4428.37 -2.25755 -53.4113 -1.17879 -3997.55 ENERGY: 3167 2597.8288 3618.6027 5546.3040 9.5095 -91114.9765 2384.9481 0.0000 0.0000 0.0000 -76957.7833 0.0000 -76957.7833 -76957.7833 0.0000 -4276.9865 -4278.4514 329585.6008 -4276.9865 -4278.4514 LINE MINIMIZER BRACKET: DX 0.000225755 0.000567388 DU -0.0736514 0.635587 DUDX -936.358 -38.8065 2217.02 PRESSURE: 3168 -4404.71 -95.6052 -56.0387 -95.6052 -4426.9 -4.7582 -56.0387 -4.7582 -3996.24 GPRESSURE: 3168 -4409.11 -97.5292 -56.7681 -92.8171 -4428.41 -2.41222 -53.2919 -1.31144 -3997.48 ENERGY: 3168 2597.6755 3618.6110 5546.3017 9.5123 -91114.8923 2385.0056 0.0000 0.0000 0.0000 -76957.7862 0.0000 -76957.7862 -76957.7862 0.0000 -4275.9505 -4278.3341 329585.6008 -4275.9505 -4278.3341 LINE MINIMIZER BRACKET: DX 5.67388e-05 0.000510649 DU -0.00281718 0.638404 DUDX -38.8065 186.723 2217.02 PRESSURE: 3169 -4405.22 -95.6488 -56.0669 -95.6488 -4427.27 -4.65538 -56.0669 -4.65538 -3996.57 GPRESSURE: 3169 -4409.23 -97.5968 -56.7896 -92.88 -4428.4 -2.35214 -53.3411 -1.26008 -3997.49 ENERGY: 3169 2597.7350 3618.6074 5546.3026 9.5112 -91114.9195 2384.9828 0.0000 0.0000 0.0000 -76957.7805 0.0000 -76957.7805 -76957.7805 0.0000 -4276.3519 -4278.3735 329585.6008 -4276.3519 -4278.3735 LINE MINIMIZER BRACKET: DX 2.24103e-05 0.000510649 DU -0.00566911 0.638404 DUDX 97.6868 186.723 2217.02 PRESSURE: 3170 -4404.71 -95.6052 -56.0387 -95.6052 -4426.9 -4.7582 -56.0387 -4.7582 -3996.24 GPRESSURE: 3170 -4409.11 -97.5292 -56.7681 -92.8171 -4428.41 -2.41222 -53.2919 -1.31144 -3997.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 2597.6755 3618.6110 5546.3017 9.5123 -91114.8923 2385.0056 0.0000 0.0000 0.0000 -76957.7862 0.0000 -76957.7862 -76957.7862 0.0000 -4275.9505 -4278.3341 329585.6008 -4275.9505 -4278.3341 LINE MINIMIZER REDUCING GRADIENT FROM 3552.87 TO 3.55287 PRESSURE: 3171 -4399.56 -96.0794 -55.8107 -96.0794 -4420.98 -3.82428 -55.8107 -3.82428 -3989.06 GPRESSURE: 3171 -4407.94 -97.7026 -56.6742 -93.0344 -4426.91 -1.622 -53.1282 -0.0342576 -3995.82 ENERGY: 3171 2596.5425 3618.5664 5546.2844 9.4923 -91115.1068 2385.2412 0.0000 0.0000 0.0000 -76958.9800 0.0000 -76958.9800 -76958.9800 0.0000 -4269.8658 -4276.8887 329585.6008 -4269.8658 -4276.8887 PRESSURE: 3172 -4394.68 -96.5873 -55.5747 -96.5873 -4415.3 -2.84841 -55.5747 -2.84841 -3982.25 GPRESSURE: 3172 -4406.8 -97.9145 -56.569 -93.2908 -4425.4 -0.797409 -52.9545 1.27796 -3994.29 ENERGY: 3172 2595.7463 3618.6389 5546.2721 9.4810 -91115.3523 2385.5064 0.0000 0.0000 0.0000 -76959.7076 0.0000 -76959.7076 -76959.7076 0.0000 -4264.0740 -4275.4969 329585.6008 -4264.0740 -4275.4969 PRESSURE: 3173 -4385.74 -97.5254 -55.2014 -97.5254 -4404.7 -0.92691 -55.2014 -0.92691 -3969.22 GPRESSURE: 3173 -4404.64 -98.2871 -56.4312 -93.7472 -4422.41 0.819362 -52.6847 3.8661 -3991.09 ENERGY: 3173 2595.1644 3619.1349 5546.2626 9.4843 -91115.8107 2386.1271 0.0000 0.0000 0.0000 -76959.6373 0.0000 -76959.6373 -76959.6373 0.0000 -4253.2201 -4272.7153 329585.6008 -4253.2201 -4272.7153 LINE MINIMIZER BRACKET: DX 0.000408182 0.000816364 DU -0.727624 0.0702802 DUDX -2342.81 -1131.96 1292.62 PRESSURE: 3174 -4390.34 -97.0065 -55.3751 -97.0065 -4410.21 -1.94862 -55.3751 -1.94862 -3976.06 GPRESSURE: 3174 -4405.74 -98.0675 -56.4825 -93.4849 -4423.97 -0.0378269 -52.8063 2.48699 -3992.79 ENERGY: 3174 2595.3083 3618.8112 5546.2652 9.4783 -91115.5382 2385.7797 0.0000 0.0000 0.0000 -76959.8956 0.0000 -76959.8956 -76959.8956 0.0000 -4258.8716 -4274.1653 329585.6008 -4258.8716 -4274.1653 LINE MINIMIZER BRACKET: DX 0.000379333 0.000437031 DU -0.187975 0.258255 DUDX -1131.96 -5.99907 1292.62 PRESSURE: 3175 -4389.87 -97.0423 -55.3586 -97.0423 -4409.65 -1.84278 -55.3586 -1.84278 -3975.35 GPRESSURE: 3175 -4405.63 -98.073 -56.4785 -93.494 -4423.82 0.0506475 -52.7952 2.62815 -3992.6 ENERGY: 3175 2595.2765 3618.8375 5546.2647 9.4784 -91115.5641 2385.8128 0.0000 0.0000 0.0000 -76959.8941 0.0000 -76959.8941 -76959.8941 0.0000 -4258.2917 -4274.0177 329585.6008 -4258.2917 -4274.0177 LINE MINIMIZER BRACKET: DX 0.000379333 4.37031e-05 DU -0.187975 0.00143302 DUDX -1131.96 -5.99907 123.779 PRESSURE: 3176 -4390.3 -97.0119 -55.3721 -97.0119 -4410.15 -1.93729 -55.3721 -1.93729 -3975.99 GPRESSURE: 3176 -4405.73 -98.0701 -56.481 -93.4875 -4423.95 -0.028413 -52.8038 2.50187 -3992.77 ENERGY: 3176 2595.3049 3618.8137 5546.2652 9.4783 -91115.5402 2385.7830 0.0000 0.0000 0.0000 -76959.8951 0.0000 -76959.8951 -76959.8951 0.0000 -4258.8128 -4274.1502 329585.6008 -4258.8128 -4274.1502 LINE MINIMIZER BRACKET: DX 0.000379333 4.37031e-06 DU -0.187975 0.000474775 DUDX -1131.96 -5.99907 6.97524 PRESSURE: 3177 -4390.34 -97.0077 -55.3755 -97.0077 -4410.21 -1.94817 -55.3755 -1.94817 -3976.05 GPRESSURE: 3177 -4405.74 -98.0685 -56.483 -93.4858 -4423.97 -0.0375107 -52.8067 2.48784 -3992.78 ENERGY: 3177 2595.3079 3618.8114 5546.2652 9.4783 -91115.5391 2385.7800 0.0000 0.0000 0.0000 -76959.8963 0.0000 -76959.8963 -76959.8963 0.0000 -4258.8665 -4274.1645 329585.6008 -4258.8665 -4274.1645 LINE MINIMIZER BRACKET: DX 4.37031e-07 3.93328e-06 DU -0.000684162 0.00115894 DUDX -5.99907 -4.69956 6.97524 PRESSURE: 3178 -4390.34 -97.0092 -55.3756 -97.0092 -4410.2 -1.94767 -55.3756 -1.94767 -3976.05 GPRESSURE: 3178 -4405.74 -98.0697 -56.4832 -93.4871 -4423.97 -0.0372014 -52.8069 2.4886 -3992.78 ENERGY: 3178 2595.3076 3618.8116 5546.2652 9.4783 -91115.5407 2385.7803 0.0000 0.0000 0.0000 -76959.8976 0.0000 -76959.8976 -76959.8976 0.0000 -4258.8629 -4274.1649 329585.6008 -4258.8629 -4274.1649 LINE MINIMIZER BRACKET: DX 3.93328e-07 3.53995e-06 DU -0.00135364 0.00251258 DUDX -4.69956 -3.53021 6.97524 LINE MINIMIZER REDUCING GRADIENT FROM 3522.93 TO 3.52293 PRESSURE: 3179 -4394.03 -96.7707 -56.8935 -96.7707 -4414.21 0.55803 -56.8935 0.55803 -3980.62 GPRESSURE: 3179 -4405.23 -98.0894 -57.7473 -93.3218 -4424.91 1.17798 -54.822 3.98861 -3993.44 ENERGY: 3179 2596.4014 3619.3511 5546.2438 9.4524 -91118.6411 2386.1070 0.0000 0.0000 0.0000 -76961.0853 0.0000 -76961.0853 -76961.0853 0.0000 -4262.9531 -4274.5239 329585.6008 -4262.9531 -4274.5239 PRESSURE: 3180 -4397.88 -96.5478 -58.3318 -96.5478 -4418.48 3.00802 -58.3318 3.00802 -3985.46 GPRESSURE: 3180 -4404.66 -98.1226 -58.9249 -93.1751 -4425.87 2.33343 -56.7496 5.43159 -3994.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 2597.8926 3620.0153 5546.2288 9.4348 -91121.7244 2386.4619 0.0000 0.0000 0.0000 -76961.6911 0.0000 -76961.6911 -76961.6911 0.0000 -4267.2722 -4274.8905 329585.6008 -4267.2722 -4274.8905 PRESSURE: 3181 -4406.36 -96.0904 -61.274 -96.0904 -4427.92 7.92378 -61.274 7.92378 -3995.97 GPRESSURE: 3181 -4403.66 -98.1962 -61.3171 -92.8819 -4428.01 4.64199 -60.652 8.31997 -3995.71 ENERGY: 3181 2602.0681 3621.7185 5546.2181 9.4241 -91127.9715 2387.2575 0.0000 0.0000 0.0000 -76961.2852 0.0000 -76961.2852 -76961.2852 0.0000 -4276.7493 -4275.7928 329585.6008 -4276.7493 -4275.7928 LINE MINIMIZER BRACKET: DX 0.00040985 0.000819701 DU -0.605742 0.405889 DUDX -2156.11 -787.66 1954.98 PRESSURE: 3182 -4400.37 -96.4026 -59.2077 -96.4026 -4421.28 4.50329 -59.2077 4.50329 -3988.57 GPRESSURE: 3182 -4404.34 -98.1376 -59.6356 -93.0788 -4426.52 3.03027 -57.9242 6.30609 -3994.6 ENERGY: 3182 2599.0052 3620.4851 5546.2228 9.4280 -91123.6406 2386.6938 0.0000 0.0000 0.0000 -76961.8058 0.0000 -76961.8058 -76961.8058 0.0000 -4270.0740 -4275.1566 329585.6008 -4270.0740 -4275.1566 LINE MINIMIZER BRACKET: DX 0.000251649 0.000568051 DU -0.114705 0.520594 DUDX -787.66 53.6156 1954.98 PRESSURE: 3183 -4400.12 -96.4213 -59.1226 -96.4213 -4420.99 4.35402 -59.1226 4.35402 -3988.26 GPRESSURE: 3183 -4404.38 -98.1404 -59.5665 -93.0923 -4426.46 2.96044 -57.8093 6.21855 -3994.56 ENERGY: 3183 2598.8872 3620.4360 5546.2233 9.4285 -91123.4491 2386.6701 0.0000 0.0000 0.0000 -76961.8040 0.0000 -76961.8040 -76961.8040 0.0000 -4269.7898 -4275.1297 329585.6008 -4269.7898 -4275.1297 LINE MINIMIZER BRACKET: DX 2.51649e-05 0.000568051 DU -0.00179504 0.520594 DUDX -30.5274 53.6156 1954.98 PRESSURE: 3184 -4400.32 -96.4077 -59.185 -96.4077 -4421.21 4.47542 -59.185 4.47542 -3988.5 GPRESSURE: 3184 -4404.34 -98.1391 -59.6165 -93.0829 -4426.51 3.0195 -57.8952 6.29152 -3994.59 ENERGY: 3184 2598.9797 3620.4745 5546.2229 9.4281 -91123.5956 2386.6887 0.0000 0.0000 0.0000 -76961.8016 0.0000 -76961.8016 -76961.8016 0.0000 -4270.0083 -4275.1462 329585.6008 -4270.0083 -4275.1462 LINE MINIMIZER BRACKET: DX 5.39925e-06 0.000568051 DU -0.00415048 0.520594 DUDX 35.5622 53.6156 1954.98 PRESSURE: 3185 -4400.37 -96.4026 -59.2077 -96.4026 -4421.28 4.50329 -59.2077 4.50329 -3988.57 GPRESSURE: 3185 -4404.34 -98.1376 -59.6356 -93.0788 -4426.52 3.03027 -57.9242 6.30609 -3994.6 ENERGY: 3185 2599.0052 3620.4851 5546.2228 9.4280 -91123.6406 2386.6938 0.0000 0.0000 0.0000 -76961.8057 0.0000 -76961.8057 -76961.8057 0.0000 -4270.0740 -4275.1566 329585.6008 -4270.0740 -4275.1566 LINE MINIMIZER REDUCING GRADIENT FROM 3731.12 TO 3.73112 PRESSURE: 3186 -4407.06 -94.9644 -59.03 -94.9644 -4422.13 4.0719 -59.03 4.0719 -3990.05 GPRESSURE: 3186 -4407.67 -97.4068 -59.4657 -92.484 -4423.92 1.76905 -57.9467 4.97261 -3991.4 ENERGY: 3186 2599.6214 3620.8127 5546.1580 9.4076 -91125.9739 2386.9931 0.0000 0.0000 0.0000 -76962.9810 0.0000 -76962.9810 -76962.9810 0.0000 -4273.0814 -4274.3283 329585.6008 -4273.0814 -4274.3283 PRESSURE: 3187 -4414.09 -93.502 -58.8485 -93.502 -4423.3 3.66702 -58.8485 3.66702 -3991.79 GPRESSURE: 3187 -4411.11 -96.6507 -59.2767 -91.8676 -4421.38 0.529569 -57.9558 3.66174 -3988.24 ENERGY: 3187 2600.6462 3621.2776 5546.1005 9.3946 -91128.3486 2387.3252 0.0000 0.0000 0.0000 -76963.6045 0.0000 -76963.6045 -76963.6045 0.0000 -4276.3966 -4273.5787 329585.6008 -4276.3966 -4273.5787 PRESSURE: 3188 -4428.72 -90.5869 -58.478 -90.5869 -4426.34 2.828 -58.478 2.828 -3996.06 GPRESSURE: 3188 -4417.89 -95.1659 -58.8668 -90.6517 -4416.31 -1.9867 -57.942 1.0012 -3981.98 ENERGY: 3188 2603.9222 3622.6190 5546.0077 9.3906 -91133.0162 2388.0893 0.0000 0.0000 0.0000 -76962.9875 0.0000 -76962.9875 -76962.9875 0.0000 -4283.7078 -4272.0593 329585.6008 -4283.7078 -4272.0593 LINE MINIMIZER BRACKET: DX 0.000387283 0.000774565 DU -0.623426 0.616992 DUDX -2214.32 -696.284 2344.41 PRESSURE: 3189 -4417.41 -92.8303 -58.777 -92.8303 -4423.93 3.45785 -58.777 3.45785 -3992.69 GPRESSURE: 3189 -4412.67 -96.3114 -59.1996 -91.5897 -4420.2 -0.0689724 -57.9717 3.02876 -3986.76 ENERGY: 3189 2601.2640 3621.5413 5546.0763 9.3910 -91129.4354 2387.4914 0.0000 0.0000 0.0000 -76963.6714 0.0000 -76963.6714 -76963.6714 0.0000 -4278.0072 -4273.2136 329585.6008 -4278.0072 -4273.2136 LINE MINIMIZER BRACKET: DX 0.000180634 0.000593932 DU -0.0669254 0.683917 DUDX -696.284 12.1929 2344.41 PRESSURE: 3190 -4417.08 -92.8955 -58.783 -92.8955 -4423.85 3.48226 -58.783 3.48226 -3992.58 GPRESSURE: 3190 -4412.53 -96.3429 -59.2057 -91.6157 -4420.3 -0.00467834 -57.9696 3.09537 -3986.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 2601.1982 3621.5136 5546.0786 9.3913 -91129.3194 2387.4744 0.0000 0.0000 0.0000 -76963.6632 0.0000 -76963.6632 -76963.6632 0.0000 -4277.8350 -4273.2418 329585.6008 -4277.8350 -4273.2418 LINE MINIMIZER BRACKET: DX 1.80634e-05 0.000593932 DU -0.00820074 0.683917 DUDX -58.659 12.1929 2344.41 PRESSURE: 3191 -4417.37 -92.8366 -58.7802 -92.8366 -4423.93 3.46465 -58.7802 3.46465 -3992.68 GPRESSURE: 3191 -4412.66 -96.3145 -59.2028 -91.5921 -4420.22 -0.0583653 -57.9739 3.03977 -3986.78 ENERGY: 3191 2601.2574 3621.5385 5546.0765 9.3911 -91129.4257 2387.4897 0.0000 0.0000 0.0000 -76963.6726 0.0000 -76963.6726 -76963.6726 0.0000 -4277.9922 -4273.2187 329585.6008 -4277.9922 -4273.2187 LINE MINIMIZER BRACKET: DX 1.6257e-05 1.80634e-06 DU -0.00939387 0.00119313 DUDX -58.659 5.10306 12.1929 PRESSURE: 3192 -4417.35 -92.8427 -58.782 -92.8427 -4423.92 3.46689 -58.782 3.46689 -3992.67 GPRESSURE: 3192 -4412.65 -96.3176 -59.2047 -91.5943 -4420.23 -0.0525433 -57.975 3.04592 -3986.79 ENERGY: 3192 2601.2514 3621.5360 5546.0767 9.3911 -91129.4177 2387.4881 0.0000 0.0000 0.0000 -76963.6743 0.0000 -76963.6743 -76963.6743 0.0000 -4277.9796 -4273.2241 329585.6008 -4277.9796 -4273.2241 LINE MINIMIZER BRACKET: DX 1.46313e-05 1.6257e-06 DU -0.0111512 0.00175728 DUDX -58.659 -1.28641 5.10306 LINE MINIMIZER REDUCING GRADIENT FROM 3315.47 TO 3.31547 PRESSURE: 3193 -4414.79 -92.9377 -59.7498 -92.9377 -4423.85 4.95802 -59.7498 4.95802 -3991.5 GPRESSURE: 3193 -4412.77 -96.5182 -60.5947 -92.7591 -4421.67 1.75984 -59.2244 4.61234 -3988.08 ENERGY: 3193 2599.8887 3620.9176 5545.9784 9.3894 -91128.7456 2387.7792 0.0000 0.0000 0.0000 -76964.7923 0.0000 -76964.7923 -76964.7923 0.0000 -4276.7137 -4274.1727 329585.6008 -4276.7137 -4274.1727 PRESSURE: 3194 -4412.43 -93.0252 -60.6629 -93.0252 -4423.97 6.42964 -60.6629 6.42964 -3990.58 GPRESSURE: 3194 -4412.88 -96.7219 -61.9224 -93.9242 -4423.08 3.55016 -60.4163 6.15614 -3989.4 ENERGY: 3194 2598.8261 3620.4104 5545.8865 9.3966 -91128.0653 2388.0997 0.0000 0.0000 0.0000 -76965.4461 0.0000 -76965.4461 -76965.4461 0.0000 -4275.6576 -4275.1195 329585.6008 -4275.6576 -4275.1195 PRESSURE: 3195 -4408.33 -93.1847 -62.5525 -93.1847 -4424.91 9.34877 -62.5525 9.34877 -3989.34 GPRESSURE: 3195 -4413.15 -97.1355 -64.631 -96.2684 -4425.94 7.09221 -62.8497 9.20813 -3992.03 ENERGY: 3195 2597.6010 3619.7298 5545.7217 9.4374 -91126.6976 2388.8302 0.0000 0.0000 0.0000 -76965.3775 0.0000 -76965.3775 -76965.3775 0.0000 -4274.1940 -4277.0360 329585.6008 -4274.1940 -4277.0360 LINE MINIMIZER BRACKET: DX 0.000406915 0.00081383 DU -0.65374 0.0685934 DUDX -2207.11 -1098.39 1120.4 PRESSURE: 3196 -4410.38 -93.1044 -61.5463 -93.1044 -4424.3 7.79761 -61.5463 7.79761 -3989.89 GPRESSURE: 3196 -4412.96 -96.9125 -63.1883 -95.011 -4424.41 5.20824 -61.5552 7.58615 -3990.61 ENERGY: 3196 2598.1080 3620.0390 5545.8068 9.4111 -91127.4201 2388.4240 0.0000 0.0000 0.0000 -76965.6312 0.0000 -76965.6312 -76965.6312 0.0000 -4274.8574 -4275.9935 329585.6008 -4274.8574 -4275.9935 LINE MINIMIZER BRACKET: DX 0.000377916 0.000435914 DU -0.185187 0.25378 DUDX -1098.39 -68.4189 1120.4 PRESSURE: 3197 -4410.17 -93.1063 -61.6463 -93.1063 -4424.33 7.9483 -61.6463 7.9483 -3989.81 GPRESSURE: 3197 -4412.99 -96.9286 -63.3314 -95.1299 -4424.54 5.39271 -61.6849 7.74317 -3990.73 ENERGY: 3197 2598.0418 3620.0023 5545.7979 9.4133 -91127.3375 2388.4631 0.0000 0.0000 0.0000 -76965.6191 0.0000 -76965.6191 -76965.6191 0.0000 -4274.7675 -4276.0854 329585.6008 -4274.7675 -4276.0854 LINE MINIMIZER BRACKET: DX 0.000377916 4.35914e-05 DU -0.185187 0.0121879 DUDX -1098.39 -68.4189 50.4514 PRESSURE: 3198 -4410.36 -93.106 -61.5555 -93.106 -4424.31 7.8146 -61.5555 7.8146 -3989.89 GPRESSURE: 3198 -4412.97 -96.9154 -63.2019 -95.0249 -4424.43 5.2284 -61.5672 7.60377 -3990.63 ENERGY: 3198 2598.1012 3620.0353 5545.8059 9.4114 -91127.4158 2388.4279 0.0000 0.0000 0.0000 -76965.6341 0.0000 -76965.6341 -76965.6341 0.0000 -4274.8528 -4276.0071 329585.6008 -4274.8528 -4276.0071 LINE MINIMIZER BRACKET: DX 4.35914e-06 3.92323e-05 DU -0.00288897 0.0150769 DUDX -68.4189 -56.535 50.4514 PRESSURE: 3199 -4410.35 -93.1065 -61.5635 -93.1065 -4424.32 7.82989 -61.5635 7.82989 -3989.87 GPRESSURE: 3199 -4412.97 -96.9171 -63.2139 -95.0357 -4424.44 5.24714 -61.5783 7.61995 -3990.63 ENERGY: 3199 2598.0952 3620.0319 5545.8051 9.4115 -91127.4081 2388.4314 0.0000 0.0000 0.0000 -76965.6330 0.0000 -76965.6330 -76965.6330 0.0000 -4274.8444 -4276.0152 329585.6008 -4274.8444 -4276.0152 LINE MINIMIZER BRACKET: DX 4.35914e-06 3.92323e-06 DU -0.00288897 0.00117551 DUDX -68.4189 -56.535 -45.8341 PRESSURE: 3200 -4410.36 -93.106 -61.5555 -93.106 -4424.31 7.8146 -61.5555 7.8146 -3989.89 GPRESSURE: 3200 -4412.97 -96.9154 -63.2019 -95.0248 -4424.43 5.2284 -61.5672 7.60377 -3990.63 TIMING: 3200 CPU: 31.6776, 0.00958022/step Wall: 31.6776, 0.00958022/step, 0.00212894 hours remaining, 3658.347656 MB of memory 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 2598.1012 3620.0353 5545.8059 9.4114 -91127.4158 2388.4279 0.0000 0.0000 0.0000 -76965.6341 0.0000 -76965.6341 -76965.6341 0.0000 -4274.8529 -4276.0072 329585.6008 -4274.8529 -4276.0072 LINE MINIMIZER REDUCING GRADIENT FROM 3237.65 TO 3.23765 PRESSURE: 3201 -4410.37 -93.8588 -60.6261 -93.8588 -4424.25 7.69205 -60.6261 7.69205 -3990.24 GPRESSURE: 3201 -4413.37 -96.8029 -62.9871 -95.7367 -4423.88 5.53024 -61.4883 7.77979 -3992.02 ENERGY: 3201 2597.1912 3619.4630 5545.7180 9.4149 -91127.1727 2388.6898 0.0000 0.0000 0.0000 -76966.6957 0.0000 -76966.6957 -76966.6957 0.0000 -4274.9517 -4276.4205 329585.6008 -4274.9517 -4276.4205 PRESSURE: 3202 -4410.53 -94.5896 -59.7156 -94.5896 -4424.41 7.55729 -59.7156 7.55729 -3990.82 GPRESSURE: 3202 -4413.73 -96.6721 -62.787 -96.4277 -4423.34 5.81119 -61.4245 7.93737 -3993.43 ENERGY: 3202 2596.5872 3618.9950 5545.6355 9.4248 -91126.9213 2388.9804 0.0000 0.0000 0.0000 -76967.2985 0.0000 -76967.2985 -76967.2985 0.0000 -4275.2509 -4276.8334 329585.6008 -4275.2509 -4276.8334 PRESSURE: 3203 -4411.55 -96.1188 -57.8543 -96.1188 -4425.51 7.29041 -57.8543 7.29041 -3992.78 GPRESSURE: 3203 -4414.59 -96.4978 -62.3275 -97.8906 -4422.42 6.36035 -61.244 8.23868 -3996.44 ENERGY: 3203 2596.2971 3618.3721 5545.4863 9.4632 -91126.5345 2389.6487 0.0000 0.0000 0.0000 -76967.2672 0.0000 -76967.2672 -76967.2672 0.0000 -4276.6137 -4277.8192 329585.6008 -4276.6137 -4277.8192 LINE MINIMIZER BRACKET: DX 0.000404746 0.000809492 DU -0.602769 0.0313469 DUDX -2135.02 -1031.69 1177.06 PRESSURE: 3204 -4410.93 -95.3286 -58.7979 -95.3286 -4424.8 7.43505 -58.7979 7.43505 -3991.66 GPRESSURE: 3204 -4414.15 -96.5873 -62.5492 -97.1338 -4422.87 6.08549 -61.3191 8.09188 -3994.88 ENERGY: 3204 2596.2946 3618.6426 5545.5609 9.4402 -91126.7304 2389.2879 0.0000 0.0000 0.0000 -76967.5042 0.0000 -76967.5042 -76967.5042 0.0000 -4275.7978 -4277.2996 329585.6008 -4275.7978 -4277.2996 LINE MINIMIZER BRACKET: DX 0.000390103 0.000419388 DU -0.205663 0.23701 DUDX -1031.69 32.2689 1177.06 PRESSURE: 3205 -4410.89 -95.2528 -58.8962 -95.2528 -4424.75 7.43847 -58.8962 7.43847 -3991.56 GPRESSURE: 3205 -4414.12 -96.5936 -62.5799 -97.0617 -4422.91 6.04918 -61.3361 8.06735 -3994.72 ENERGY: 3205 2596.3111 3618.6735 5545.5682 9.4384 -91126.7487 2389.2559 0.0000 0.0000 0.0000 -76967.5016 0.0000 -76967.5016 -76967.5016 0.0000 -4275.7334 -4277.2518 329585.6008 -4275.7334 -4277.2518 LINE MINIMIZER BRACKET: DX 3.90103e-05 0.000419388 DU -0.00255752 0.23701 DUDX -74.1926 32.2689 1177.06 PRESSURE: 3206 -4410.92 -95.3216 -58.8097 -95.3216 -4424.8 7.43245 -58.8097 7.43245 -3991.63 GPRESSURE: 3206 -4414.14 -96.5936 -62.5497 -97.1273 -4422.87 6.07616 -61.317 8.0843 -3994.85 ENERGY: 3206 2596.2971 3618.6477 5545.5621 9.4399 -91126.7290 2389.2826 0.0000 0.0000 0.0000 -76967.4996 0.0000 -76967.4996 -76967.4996 0.0000 -4275.7819 -4277.2865 329585.6008 -4275.7819 -4277.2865 LINE MINIMIZER BRACKET: DX 6.43378e-06 0.000419388 DU -0.00454597 0.23701 DUDX 14.7054 32.2689 1177.06 PRESSURE: 3207 -4410.93 -95.3286 -58.7979 -95.3286 -4424.8 7.43505 -58.7979 7.43505 -3991.66 GPRESSURE: 3207 -4414.15 -96.5873 -62.5492 -97.1338 -4422.87 6.08549 -61.3191 8.09189 -3994.88 ENERGY: 3207 2596.2946 3618.6426 5545.5609 9.4402 -91126.7304 2389.2879 0.0000 0.0000 0.0000 -76967.5042 0.0000 -76967.5042 -76967.5042 0.0000 -4275.7978 -4277.2996 329585.6008 -4275.7978 -4277.2996 LINE MINIMIZER REDUCING GRADIENT FROM 2999.79 TO 2.99979 PRESSURE: 3208 -4417.26 -94.9199 -58.0114 -94.9199 -4430.43 5.85672 -58.0114 5.85672 -3993.76 GPRESSURE: 3208 -4416.08 -95.8059 -61.5184 -96.1751 -4424.32 4.71597 -60.0601 6.66045 -3992.69 ENERGY: 3208 2597.4388 3618.6561 5545.4898 9.4235 -91129.3177 2389.7830 0.0000 0.0000 0.0000 -76968.5266 0.0000 -76968.5266 -76968.5266 0.0000 -4280.4853 -4277.6995 329585.6008 -4280.4853 -4277.6995 PRESSURE: 3209 -4423.8 -94.5046 -57.1817 -94.5046 -4436.21 4.30518 -57.1817 4.30518 -3996.08 GPRESSURE: 3209 -4418.03 -95.0247 -60.435 -95.2097 -4425.73 3.36221 -58.7534 5.24564 -3990.55 ENERGY: 3209 2598.8723 3618.7723 5545.4234 9.4111 -91131.8955 2390.3044 0.0000 0.0000 0.0000 -76969.1119 0.0000 -76969.1119 -76969.1119 0.0000 -4285.3626 -4278.1027 329585.6008 -4285.3626 -4278.1027 PRESSURE: 3210 -4437.47 -93.6166 -55.4744 -93.6166 -4448.44 1.17594 -55.4744 1.17594 -4001.47 GPRESSURE: 3210 -4421.99 -93.4068 -58.1956 -93.2226 -4428.64 0.600232 -56.0798 2.36502 -3986.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 2602.6091 3619.3127 5545.3049 9.3989 -91137.1141 2391.4271 0.0000 0.0000 0.0000 -76969.0614 0.0000 -76969.0614 -76969.0614 0.0000 -4295.7931 -4279.0216 329585.6008 -4295.7931 -4279.0216 LINE MINIMIZER BRACKET: DX 0.000406112 0.000812225 DU -0.585373 0.0505736 DUDX -1955.44 -909.646 1186.24 PRESSURE: 3211 -4430.06 -94.0984 -56.3769 -94.0984 -4441.87 2.84577 -56.3769 2.84577 -3998.46 GPRESSURE: 3211 -4419.85 -94.2753 -59.3853 -94.2891 -4427.12 2.08143 -57.4979 3.90788 -3988.57 ENERGY: 3211 2600.4765 3618.9741 5545.3655 9.4033 -91134.3260 2390.8165 0.0000 0.0000 0.0000 -76969.2900 0.0000 -76969.2900 -76969.2900 0.0000 -4290.1301 -4278.5123 329585.6008 -4290.1301 -4278.5123 LINE MINIMIZER BRACKET: DX 0.000380095 0.00043213 DU -0.178083 0.228656 DUDX -909.646 70.4308 1186.24 PRESSURE: 3212 -4429.45 -94.1504 -56.4538 -94.1504 -4441.29 2.99745 -56.4538 2.99745 -3998.22 GPRESSURE: 3212 -4419.69 -94.3622 -59.4874 -94.3926 -4426.98 2.21601 -57.6198 4.04727 -3988.78 ENERGY: 3212 2600.3047 3618.9499 5545.3711 9.4039 -91134.0918 2390.7642 0.0000 0.0000 0.0000 -76969.2979 0.0000 -76969.2979 -76969.2979 0.0000 -4289.6559 -4278.4816 329585.6008 -4289.6559 -4278.4816 LINE MINIMIZER BRACKET: DX 0.000342085 3.80095e-05 DU -0.185986 0.00790292 DUDX -909.646 -27.6331 70.4308 PRESSURE: 3213 -4429.51 -94.1457 -56.4469 -94.1457 -4441.36 2.98167 -56.4469 2.98167 -3998.25 GPRESSURE: 3213 -4419.71 -94.3541 -59.4781 -94.3827 -4427 2.2021 -57.6087 4.03237 -3988.76 ENERGY: 3213 2600.3218 3618.9522 5545.3706 9.4038 -91134.1185 2390.7694 0.0000 0.0000 0.0000 -76969.3007 0.0000 -76969.3007 -76969.3007 0.0000 -4289.7070 -4278.4886 329585.6008 -4289.7070 -4278.4886 LINE MINIMIZER BRACKET: DX 3.80095e-06 3.42085e-05 DU -0.00272744 0.0106304 DUDX -27.6331 -17.8252 70.4308 PRESSURE: 3214 -4429.57 -94.1422 -56.4388 -94.1422 -4441.41 2.96792 -56.4388 2.96792 -3998.27 GPRESSURE: 3214 -4419.72 -94.3477 -59.468 -94.3746 -4427.01 2.18992 -57.5963 4.0198 -3988.74 ENERGY: 3214 2600.3371 3618.9544 5545.3701 9.4038 -91134.1404 2390.7741 0.0000 0.0000 0.0000 -76969.3009 0.0000 -76969.3009 -76969.3009 0.0000 -4289.7507 -4278.4923 329585.6008 -4289.7507 -4278.4923 LINE MINIMIZER BRACKET: DX 3.42085e-06 3.07877e-05 DU -0.000244421 0.0108748 DUDX -17.8252 -8.99164 70.4308 PRESSURE: 3215 -4429.62 -94.1394 -56.4317 -94.1394 -4441.45 2.95803 -56.4317 2.95803 -3998.3 GPRESSURE: 3215 -4419.74 -94.3422 -59.4587 -94.3676 -4427.02 2.18159 -57.5856 4.01104 -3988.73 ENERGY: 3215 2600.3510 3618.9563 5545.3696 9.4037 -91134.1608 2390.7784 0.0000 0.0000 0.0000 -76969.3017 0.0000 -76969.3017 -76969.3017 0.0000 -4289.7907 -4278.4965 329585.6008 -4289.7907 -4278.4965 LINE MINIMIZER BRACKET: DX 3.07877e-06 2.77089e-05 DU -0.0008324 0.0117072 DUDX -8.99164 -1.05286 70.4308 LINE MINIMIZER REDUCING GRADIENT FROM 3205.69 TO 3.20569 PRESSURE: 3216 -4427.96 -92.4937 -58.0077 -92.4937 -4441.93 3.81153 -58.0077 3.81153 -4001.42 GPRESSURE: 3216 -4416.92 -92.9722 -60.2749 -92.7996 -4427.98 3.09438 -58.4285 4.77441 -3990.95 ENERGY: 3216 2600.9900 3618.8754 5545.3355 9.3895 -91136.1716 2391.2513 0.0000 0.0000 0.0000 -76970.3298 0.0000 -76970.3298 -76970.3298 0.0000 -4290.4336 -4278.6158 329585.6008 -4290.4336 -4278.6158 PRESSURE: 3217 -4426.43 -90.8541 -59.6179 -90.8541 -4442.58 4.72101 -59.6179 4.72101 -4004.65 GPRESSURE: 3217 -4414.03 -91.6121 -61.1225 -91.2443 -4428.91 4.05862 -59.3026 5.58743 -3993.09 ENERGY: 3217 2601.9664 3618.9012 5545.3062 9.3827 -91138.1164 2391.7502 0.0000 0.0000 0.0000 -76970.8096 0.0000 -76970.8096 -76970.8096 0.0000 -4291.2179 -4278.6812 329585.6008 -4291.2179 -4278.6812 PRESSURE: 3218 -4424.06 -87.5288 -62.845 -87.5288 -4444.59 6.54005 -62.845 6.54005 -4011.9 GPRESSURE: 3218 -4408.38 -88.8609 -62.8123 -88.0907 -4430.89 5.95419 -61.0485 7.17952 -3997.6 ENERGY: 3218 2604.9320 3619.2728 5545.2623 9.3913 -91142.0665 2392.8265 0.0000 0.0000 0.0000 -76970.3816 0.0000 -76970.3816 -76970.3816 0.0000 -4293.5147 -4278.9545 329585.6008 -4293.5147 -4278.9545 LINE MINIMIZER BRACKET: DX 0.000387083 0.000774166 DU -0.479771 0.42801 DUDX -1965.27 -723.958 1761.08 PRESSURE: 3219 -4425.68 -89.8782 -60.5474 -89.8782 -4443.05 5.22267 -60.5474 5.22267 -4006.59 GPRESSURE: 3219 -4412.44 -90.7978 -61.6184 -90.3154 -4429.45 4.58578 -59.813 6.02638 -3994.33 ENERGY: 3219 2602.6700 3618.9632 5545.2918 9.3821 -91139.2302 2392.0447 0.0000 0.0000 0.0000 -76970.8784 0.0000 -76970.8784 -76970.8784 0.0000 -4291.7732 -4278.7426 329585.6008 -4291.7732 -4278.7426 LINE MINIMIZER BRACKET: DX 0.000219476 0.00055469 DU -0.0688286 0.496839 DUDX -723.958 -19.7476 1761.08 PRESSURE: 3220 -4425.49 -89.6466 -60.776 -89.6466 -4443.19 5.36946 -60.776 5.36946 -4007.08 GPRESSURE: 3220 -4412.02 -90.607 -61.7371 -90.0953 -4429.6 4.73788 -59.9355 6.15778 -3994.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 2602.8650 3618.9843 5545.2884 9.3823 -91139.5091 2392.1204 0.0000 0.0000 0.0000 -76970.8687 0.0000 -76970.8687 -76970.8687 0.0000 -4291.9216 -4278.7561 329585.6008 -4291.9216 -4278.7561 LINE MINIMIZER BRACKET: DX 0.000219476 5.5469e-05 DU -0.0688286 0.00979409 DUDX -723.958 -19.7476 158.221 PRESSURE: 3221 -4425.66 -89.8542 -60.5674 -89.8542 -4443.07 5.23835 -60.5674 5.23835 -4006.64 GPRESSURE: 3221 -4412.4 -90.7783 -61.6275 -90.2926 -4429.47 4.60235 -59.8225 6.04026 -3994.37 ENERGY: 3221 2602.6892 3618.9652 5545.2915 9.3821 -91139.2603 2392.0522 0.0000 0.0000 0.0000 -76970.8801 0.0000 -76970.8801 -76970.8801 0.0000 -4291.7904 -4278.7467 329585.6008 -4291.7904 -4278.7467 LINE MINIMIZER BRACKET: DX 5.5469e-06 4.99221e-05 DU -0.00167357 0.0114677 DUDX -19.7476 -1.97624 158.221 LINE MINIMIZER REDUCING GRADIENT FROM 3365.14 TO 3.36514 PRESSURE: 3222 -4418.73 -91.0207 -59.7192 -91.0207 -4433.69 4.37962 -59.7192 4.37962 -3999.44 GPRESSURE: 3222 -4410.53 -92.211 -60.5086 -91.8499 -4426.29 3.72516 -58.773 5.14872 -3992.01 ENERGY: 3222 2601.3785 3618.5265 5545.3043 9.3690 -91138.8238 2392.3272 0.0000 0.0000 0.0000 -76971.9182 0.0000 -76971.9182 -76971.9182 0.0000 -4283.9511 -4276.2765 329585.6008 -4283.9511 -4276.2765 PRESSURE: 3223 -4412 -92.2234 -58.8676 -92.2234 -4424.57 3.51601 -58.8676 3.51601 -3992.48 GPRESSURE: 3223 -4408.68 -93.6837 -59.3813 -93.448 -4423.16 2.84046 -57.7191 4.24645 -3989.68 ENERGY: 3223 2600.3594 3618.1912 5545.3221 9.3625 -91138.3993 2392.6276 0.0000 0.0000 0.0000 -76972.5364 0.0000 -76972.5364 -76972.5364 0.0000 -4276.3479 -4273.8400 329585.6008 -4276.3479 -4273.8400 PRESSURE: 3224 -4399.18 -94.6756 -57.1497 -94.6756 -4406.92 1.90182 -57.1497 1.90182 -3979.29 GPRESSURE: 3224 -4405.01 -96.6924 -57.1183 -96.6961 -4416.88 1.1733 -55.5955 2.54617 -3985.14 ENERGY: 3224 2599.1947 3617.8307 5545.3724 9.3690 -91137.5412 2393.3059 0.0000 0.0000 0.0000 -76972.4685 0.0000 -76972.4685 -76972.4685 0.0000 -4261.7970 -4269.0086 329585.6008 -4261.7970 -4269.0086 LINE MINIMIZER BRACKET: DX 0.000372313 0.000744625 DU -0.618247 0.0679352 DUDX -2208.3 -1051.64 1261.26 PRESSURE: 3225 -4405.96 -93.347 -58.1038 -93.347 -4416.28 2.78798 -58.1038 2.78798 -3986.24 GPRESSURE: 3225 -4406.95 -95.0608 -58.3644 -94.9355 -4420.21 2.08857 -56.7696 3.48201 -3987.53 ENERGY: 3225 2599.6790 3617.9739 5545.3428 9.3623 -91137.9654 2392.9268 0.0000 0.0000 0.0000 -76972.6806 0.0000 -76972.6806 -76972.6806 0.0000 -4269.4972 -4271.5627 329585.6008 -4269.4972 -4271.5627 LINE MINIMIZER BRACKET: DX 0.000342591 0.000402034 DU -0.144179 0.212114 DUDX -1051.64 12.4302 1261.26 PRESSURE: 3226 -4406.58 -93.2456 -58.1911 -93.2456 -4417.09 2.85515 -58.1911 2.85515 -3986.85 GPRESSURE: 3226 -4407.14 -94.9346 -58.4769 -94.7969 -4420.49 2.15776 -56.8762 3.55337 -3987.74 ENERGY: 3226 2599.7359 3617.9917 5545.3406 9.3620 -91138.0102 2392.8959 0.0000 0.0000 0.0000 -76972.6840 0.0000 -76972.6840 -76972.6840 0.0000 -4270.1754 -4271.7908 329585.6008 -4270.1754 -4271.7908 LINE MINIMIZER BRACKET: DX 0.000308332 3.42591e-05 DU -0.147587 0.00340822 DUDX -1051.64 -93.9426 12.4302 PRESSURE: 3227 -4406.43 -93.2693 -58.1734 -93.2693 -4416.9 2.84368 -58.1734 2.84368 -3986.71 GPRESSURE: 3227 -4407.09 -94.9642 -58.4535 -94.8294 -4420.43 2.14586 -56.8538 3.54134 -3987.7 ENERGY: 3227 2599.7219 3617.9873 5545.3411 9.3621 -91138.0032 2392.9034 0.0000 0.0000 0.0000 -76972.6874 0.0000 -76972.6874 -76972.6874 0.0000 -4270.0151 -4271.7400 329585.6008 -4270.0151 -4271.7400 LINE MINIMIZER BRACKET: DX 8.31942e-06 2.59397e-05 DU -0.00341801 0.00682624 DUDX -93.9426 -68.0923 12.4302 PRESSURE: 3228 -4406.38 -93.2753 -58.166 -93.2753 -4416.84 2.83736 -58.166 2.83736 -3986.66 GPRESSURE: 3228 -4407.08 -94.9722 -58.444 -94.8382 -4420.41 2.1393 -56.8446 3.53487 -3987.68 ENERGY: 3228 2599.7174 3617.9859 5545.3413 9.3621 -91138.0007 2392.9058 0.0000 0.0000 0.0000 -76972.6881 0.0000 -76972.6881 -76972.6881 0.0000 -4269.9633 -4271.7233 329585.6008 -4269.9633 -4271.7233 LINE MINIMIZER BRACKET: DX 2.6661e-06 2.32736e-05 DU -0.000712493 0.00753873 DUDX -68.0923 -59.8107 12.4302 PRESSURE: 3229 -4406.34 -93.2804 -58.156 -93.2804 -4416.79 2.83305 -58.156 2.83305 -3986.62 GPRESSURE: 3229 -4407.07 -94.9791 -58.4325 -94.8458 -4420.39 2.13491 -56.8337 3.5302 -3987.67 ENERGY: 3229 2599.7135 3617.9847 5545.3414 9.3621 -91137.9973 2392.9079 0.0000 0.0000 0.0000 -76972.6876 0.0000 -76972.6876 -76972.6876 0.0000 -4269.9169 -4271.7074 329585.6008 -4269.9169 -4271.7074 LINE MINIMIZER BRACKET: DX 2.6661e-06 2.32736e-06 DU -0.000712493 0.000537766 DUDX -68.0923 -59.8107 -52.5761 PRESSURE: 3230 -4406.38 -93.2752 -58.166 -93.2752 -4416.84 2.83736 -58.166 2.83736 -3986.66 GPRESSURE: 3230 -4407.08 -94.9722 -58.444 -94.8382 -4420.41 2.1393 -56.8446 3.53487 -3987.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 2599.7174 3617.9859 5545.3413 9.3621 -91138.0007 2392.9058 0.0000 0.0000 0.0000 -76972.6881 0.0000 -76972.6881 -76972.6881 0.0000 -4269.9633 -4271.7233 329585.6008 -4269.9633 -4271.7233 LINE MINIMIZER REDUCING GRADIENT FROM 2905.4 TO 2.9054 PRESSURE: 3231 -4400.2 -93.789 -58.8616 -93.789 -4412.45 3.05446 -58.8616 3.05446 -3981.39 GPRESSURE: 3231 -4405.34 -95.1204 -59.0118 -94.9231 -4419.44 2.25779 -57.4124 3.90486 -3984.67 ENERGY: 3231 2598.5688 3617.6635 5545.3559 9.3392 -91137.6753 2393.0942 0.0000 0.0000 0.0000 -76973.6538 0.0000 -76973.6538 -76973.6538 0.0000 -4264.6763 -4269.8160 329585.6008 -4264.6763 -4269.8160 PRESSURE: 3232 -4394.17 -94.3469 -59.6004 -94.3469 -4408.34 3.27626 -59.6004 3.27626 -3976.32 GPRESSURE: 3232 -4403.59 -95.3162 -59.6109 -95.0525 -4418.58 2.37712 -58.0229 4.27905 -3981.69 ENERGY: 3232 2597.6975 3617.4343 5545.3741 9.3194 -91137.3760 2393.3038 0.0000 0.0000 0.0000 -76974.2468 0.0000 -76974.2468 -76974.2468 0.0000 -4259.6121 -4267.9547 329585.6008 -4259.6121 -4267.9547 PRESSURE: 3233 -4382.71 -95.2871 -61.123 -95.2871 -4400.59 3.73456 -61.123 3.73456 -3966.63 GPRESSURE: 3233 -4400.15 -95.5385 -60.8372 -95.1384 -4416.78 2.62016 -59.2777 5.03081 -3975.68 ENERGY: 3233 2596.7869 3617.2561 5545.4213 9.2897 -91136.7076 2393.7872 0.0000 0.0000 0.0000 -76974.1665 0.0000 -76974.1665 -76974.1665 0.0000 -4249.9780 -4264.2014 329585.6008 -4249.9780 -4264.2014 LINE MINIMIZER BRACKET: DX 0.000396866 0.000793732 DU -0.593074 0.0803682 DUDX -1902.36 -899.015 1109.19 PRESSURE: 3234 -4388.86 -94.7705 -60.2551 -94.7705 -4404.76 3.47941 -60.2551 3.47941 -3971.86 GPRESSURE: 3234 -4401.97 -95.4168 -60.1342 -95.0911 -4417.76 2.48566 -58.561 4.61478 -3978.96 ENERGY: 3234 2597.1511 3617.3080 5545.3935 9.3045 -91137.0514 2393.5104 0.0000 0.0000 0.0000 -76974.3839 0.0000 -76974.3839 -76974.3839 0.0000 -4255.1592 -4266.2315 329585.6008 -4255.1592 -4266.2315 LINE MINIMIZER BRACKET: DX 0.000356693 0.000437039 DU -0.137093 0.217461 DUDX -899.015 3.24154 1109.19 PRESSURE: 3235 -4389.4 -94.7362 -60.1865 -94.7362 -4405.11 3.45989 -60.1865 3.45989 -3972.31 GPRESSURE: 3235 -4402.15 -95.4157 -60.079 -95.0954 -4417.84 2.47539 -58.504 4.58262 -3979.25 ENERGY: 3235 2597.1956 3617.3173 5545.3914 9.3058 -91137.0941 2393.4890 0.0000 0.0000 0.0000 -76974.3950 0.0000 -76974.3950 -76974.3950 0.0000 -4255.6096 -4266.4155 329585.6008 -4255.6096 -4266.4155 LINE MINIMIZER BRACKET: DX 0.000321024 3.56693e-05 DU -0.148129 0.011036 DUDX -899.015 -87.0029 3.24154 PRESSURE: 3236 -4389.35 -94.7396 -60.194 -94.7396 -4405.07 3.46466 -60.194 3.46466 -3972.26 GPRESSURE: 3236 -4402.14 -95.4154 -60.0851 -95.0948 -4417.83 2.47926 -58.5104 4.58883 -3979.22 ENERGY: 3236 2597.1906 3617.3162 5545.3917 9.3057 -91137.0884 2393.4913 0.0000 0.0000 0.0000 -76974.3929 0.0000 -76974.3929 -76974.3929 0.0000 -4255.5589 -4266.3940 329585.6008 -4255.5589 -4266.3940 LINE MINIMIZER BRACKET: DX 0.000321024 3.91439e-06 DU -0.148129 0.00208406 DUDX -899.015 -87.0029 -77.1097 PRESSURE: 3237 -4389.4 -94.7362 -60.1865 -94.7362 -4405.11 3.45989 -60.1865 3.45989 -3972.31 GPRESSURE: 3237 -4402.15 -95.4157 -60.079 -95.0955 -4417.84 2.47539 -58.504 4.58262 -3979.25 ENERGY: 3237 2597.1956 3617.3173 5545.3914 9.3058 -91137.0941 2393.4890 0.0000 0.0000 0.0000 -76974.3950 0.0000 -76974.3950 -76974.3950 0.0000 -4255.6096 -4266.4155 329585.6008 -4255.6096 -4266.4155 LINE MINIMIZER REDUCING GRADIENT FROM 2745.57 TO 2.74557 PRESSURE: 3238 -4393.22 -95.0819 -61.3914 -95.0819 -4408.47 3.07652 -61.3914 3.07652 -3975.09 GPRESSURE: 3238 -4403.54 -95.0941 -61.2499 -94.903 -4418.33 2.354 -59.6261 4.50343 -3979.2 ENERGY: 3238 2597.8460 3617.6308 5545.3622 9.3043 -91139.2093 2393.7688 0.0000 0.0000 0.0000 -76975.2971 0.0000 -76975.2971 -76975.2971 0.0000 -4258.9275 -4267.0257 329585.6008 -4258.9275 -4267.0257 PRESSURE: 3239 -4397.22 -95.4469 -62.5511 -95.4469 -4411.98 2.66827 -62.5511 2.66827 -3978.06 GPRESSURE: 3239 -4404.95 -94.793 -62.3733 -94.7295 -4418.82 2.20437 -60.7071 4.39692 -3979.18 ENERGY: 3239 2598.7391 3618.0375 5545.3387 9.3099 -91141.3215 2394.0684 0.0000 0.0000 0.0000 -76975.8279 0.0000 -76975.8279 -76975.8279 0.0000 -4262.4179 -4267.6499 329585.6008 -4262.4179 -4267.6499 PRESSURE: 3240 -4405.66 -96.1569 -64.8358 -96.1569 -4419.66 1.92007 -64.8358 1.92007 -3984.62 GPRESSURE: 3240 -4407.75 -94.179 -64.5802 -94.3609 -4420 1.96754 -62.8308 4.24314 -3979.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 2601.2537 3619.1307 5545.3086 9.3424 -91145.5903 2394.7271 0.0000 0.0000 0.0000 -76975.8278 0.0000 -76975.8278 -76975.8278 0.0000 -4269.9782 -4269.0083 329585.6008 -4269.9782 -4269.0083 LINE MINIMIZER BRACKET: DX 0.000400116 0.000800232 DU -0.530751 8.66045e-05 DUDX -1826.87 -907.969 930.617 PRESSURE: 3241 -4401.35 -95.8539 -63.6983 -95.8539 -4415.73 2.30524 -63.6983 2.30524 -3981.25 GPRESSURE: 3241 -4406.34 -94.5362 -63.4803 -94.5984 -4419.4 2.0971 -61.7715 4.3327 -3979.21 ENERGY: 3241 2599.8749 3618.5374 5545.3208 9.3226 -91143.4560 2394.3878 0.0000 0.0000 0.0000 -76976.0125 0.0000 -76976.0125 -76976.0125 0.0000 -4266.1102 -4268.3189 329585.6008 -4266.1102 -4268.3189 LINE MINIMIZER BRACKET: DX 0.000400068 0.000400164 DU -0.184659 0.184745 DUDX -907.969 10.9989 930.617 PRESSURE: 3242 -4400.95 -95.8113 -63.5921 -95.8113 -4415.33 2.34595 -63.5921 2.34595 -3980.94 GPRESSURE: 3242 -4406.22 -94.5603 -63.3784 -94.6105 -4419.33 2.11198 -61.6743 4.34387 -3979.22 ENERGY: 3242 2599.7504 3618.4832 5545.3224 9.3210 -91143.2471 2394.3549 0.0000 0.0000 0.0000 -76976.0152 0.0000 -76976.0152 -76976.0152 0.0000 -4265.7383 -4268.2560 329585.6008 -4265.7383 -4268.2560 LINE MINIMIZER BRACKET: DX 0.000360062 4.00068e-05 DU -0.187315 0.0026558 DUDX -907.969 -80.9432 10.9989 PRESSURE: 3243 -4401.05 -95.8227 -63.623 -95.8227 -4415.45 2.33117 -63.623 2.33117 -3981.03 GPRESSURE: 3243 -4406.25 -94.5531 -63.4081 -94.6067 -4419.36 2.1044 -61.7026 4.33699 -3979.22 ENERGY: 3243 2599.7843 3618.4980 5545.3219 9.3215 -91143.3087 2394.3639 0.0000 0.0000 0.0000 -76976.0190 0.0000 -76976.0190 -76976.0190 0.0000 -4265.8453 -4268.2782 329585.6008 -4265.8453 -4268.2782 LINE MINIMIZER BRACKET: DX 1.09901e-05 2.90167e-05 DU -0.00387074 0.00652654 DUDX -80.9432 -55.6686 10.9989 PRESSURE: 3244 -4401.08 -95.8256 -63.6297 -95.8256 -4415.48 2.32775 -63.6297 2.32775 -3981.05 GPRESSURE: 3244 -4406.26 -94.5512 -63.4145 -94.6058 -4419.36 2.10296 -61.7084 4.33581 -3979.22 ENERGY: 3244 2599.7933 3618.5019 5545.3218 9.3216 -91143.3234 2394.3663 0.0000 0.0000 0.0000 -76976.0184 0.0000 -76976.0184 -76976.0184 0.0000 -4265.8717 -4268.2822 329585.6008 -4265.8717 -4268.2822 LINE MINIMIZER BRACKET: DX 1.09901e-05 2.90167e-06 DU -0.00387074 0.000649055 DUDX -80.9432 -55.6686 -49.0043 PRESSURE: 3245 -4401.05 -95.8227 -63.623 -95.8227 -4415.45 2.33117 -63.623 2.33117 -3981.03 GPRESSURE: 3245 -4406.25 -94.5531 -63.4081 -94.6067 -4419.36 2.10439 -61.7026 4.33699 -3979.22 ENERGY: 3245 2599.7843 3618.4980 5545.3219 9.3215 -91143.3087 2394.3639 0.0000 0.0000 0.0000 -76976.0190 0.0000 -76976.0190 -76976.0190 0.0000 -4265.8453 -4268.2782 329585.6008 -4265.8453 -4268.2782 LINE MINIMIZER REDUCING GRADIENT FROM 3383.28 TO 3.38328 PRESSURE: 3246 -4406.01 -95.5052 -62.0109 -95.5052 -4421.3 1.59583 -62.0109 1.59583 -3984.93 GPRESSURE: 3246 -4407.13 -93.9435 -62.3882 -94.0517 -4421.62 2.29469 -60.5522 4.15658 -3980.64 ENERGY: 3246 2600.4776 3618.8010 5545.2585 9.3346 -91145.5855 2394.6998 0.0000 0.0000 0.0000 -76977.0140 0.0000 -76977.0140 -76977.0140 0.0000 -4270.7460 -4269.7964 329585.6008 -4270.7460 -4269.7964 PRESSURE: 3247 -4411.19 -95.255 -60.436 -95.255 -4427.39 0.877946 -60.436 0.877946 -3989.01 GPRESSURE: 3247 -4408.05 -93.3991 -61.4067 -93.5668 -4423.92 2.50482 -59.4368 3.99722 -3982.04 ENERGY: 3247 2601.4469 3619.2108 5545.2003 9.3543 -91147.8668 2395.0598 0.0000 0.0000 0.0000 -76977.5947 0.0000 -76977.5947 -76977.5947 0.0000 -4275.8640 -4271.3379 329585.6008 -4275.8640 -4271.3379 PRESSURE: 3248 -4422.16 -94.6439 -57.2461 -94.6439 -4440.13 -0.620806 -57.2461 -0.620806 -3997.92 GPRESSURE: 3248 -4409.88 -92.2182 -59.3811 -92.4948 -4428.51 2.8624 -57.1548 3.62421 -3985.02 ENERGY: 3248 2604.2137 3620.3510 5545.0996 9.4133 -91152.4310 2395.8530 0.0000 0.0000 0.0000 -76977.5004 0.0000 -76977.5004 -76977.5004 0.0000 -4286.7375 -4274.4706 329585.6008 -4286.7375 -4274.4706 LINE MINIMIZER BRACKET: DX 0.000352212 0.000704425 DU -0.580682 0.0943151 DUDX -2198.17 -1012.83 1359.3 PRESSURE: 3249 -4415.94 -94.9866 -59.0395 -94.9866 -4432.96 0.201357 -59.0395 0.201357 -3992.87 GPRESSURE: 3249 -4408.86 -92.8796 -60.525 -93.0918 -4425.98 2.64752 -58.4405 3.81589 -3983.37 ENERGY: 3249 2602.5326 3619.6616 5545.1532 9.3771 -91149.9060 2395.3981 0.0000 0.0000 0.0000 -76977.7833 0.0000 -76977.7833 -76977.7833 0.0000 -4280.5891 -4272.7389 329585.6008 -4280.5891 -4272.7389 LINE MINIMIZER BRACKET: DX 0.000311089 0.000393336 DU -0.1886 0.282915 DUDX -1012.83 34.5217 1359.3 PRESSURE: 3250 -4415.44 -95.0148 -59.1714 -95.0148 -4432.38 0.262128 -59.1714 0.262128 -3992.47 GPRESSURE: 3250 -4408.76 -92.9332 -60.6052 -93.1398 -4425.77 2.62562 -58.5331 3.82607 -3983.23 TIMING: 3250 CPU: 32.1601, 0.00965068/step Wall: 32.1601, 0.00965068/step, 0.00201056 hours remaining, 3658.347656 MB of memory 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 2602.4144 3619.6128 5545.1577 9.3746 -91149.6915 2395.3634 0.0000 0.0000 0.0000 -76977.7686 0.0000 -76977.7686 -76977.7686 0.0000 -4280.0968 -4272.5861 329585.6008 -4280.0968 -4272.5861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 LINE MINIMIZER BRACKET: DX 3.11089e-05 0.000393336 DU -0.0146949 0.282915 DUDX -70.2425 34.5217 1359.3 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 -4415.89 -94.9871 -59.0542 -94.9871 -4432.9 0.206759 -59.0542 0.206759 -3992.83 GPRESSURE: 3251 -4408.85 -92.8827 -60.5346 -93.0942 -4425.96 2.64457 -58.4513 3.81633 -3983.36 ENERGY: 3251 2602.5207 3619.6567 5545.1537 9.3769 -91149.8857 2395.3946 0.0000 0.0000 0.0000 -76977.7832 0.0000 -76977.7832 -76977.7832 0.0000 -4280.5412 -4272.7251 329585.6008 -4280.5412 -4272.7251 LINE MINIMIZER BRACKET: DX 3.11089e-06 0.000393336 DU -0.000102222 0.282915 DUDX 24.0456 34.5217 1359.3 PRESSURE: 3252 -4415.94 -94.9866 -59.0395 -94.9866 -4432.96 0.201357 -59.0395 0.201357 -3992.87 GPRESSURE: 3252 -4408.86 -92.8795 -60.525 -93.0918 -4425.98 2.64752 -58.4405 3.81589 -3983.37 ENERGY: 3252 2602.5326 3619.6616 5545.1532 9.3771 -91149.9060 2395.3981 0.0000 0.0000 0.0000 -76977.7833 0.0000 -76977.7833 -76977.7833 0.0000 -4280.5891 -4272.7389 329585.6008 -4280.5891 -4272.7389 LINE MINIMIZER REDUCING GRADIENT FROM 2624.9 TO 2.6249 PRESSURE: 3253 -4413.68 -95.2861 -58.5466 -95.2861 -4430.7 0.654845 -58.5466 0.654845 -3990.71 GPRESSURE: 3253 -4408.97 -93.5256 -60.2855 -93.3165 -4425.41 3.08107 -58.4074 4.01138 -3982.83 ENERGY: 3253 2601.2785 3619.4893 5545.0931 9.3793 -91149.3769 2395.5054 0.0000 0.0000 0.0000 -76978.6311 0.0000 -76978.6311 -76978.6311 0.0000 -4278.3637 -4272.4012 329585.6008 -4278.3637 -4272.4012 PRESSURE: 3254 -4411.52 -95.6492 -58.0665 -95.6492 -4428.66 1.11336 -58.0665 1.11336 -3988.71 GPRESSURE: 3254 -4409.02 -94.2424 -60.0533 -93.6083 -4424.89 3.51996 -58.3824 4.21564 -3982.27 ENERGY: 3254 2600.2375 3619.3825 5545.0364 9.3848 -91148.8405 2395.6320 0.0000 0.0000 0.0000 -76979.1673 0.0000 -76979.1673 -76979.1673 0.0000 -4276.2954 -4272.0606 329585.6008 -4276.2954 -4272.0606 PRESSURE: 3255 -4408 -96.2505 -57.0908 -96.2505 -4425.12 2.01183 -57.0908 2.01183 -3985.41 GPRESSURE: 3255 -4409.45 -95.555 -59.5601 -94.0729 -4423.92 4.38653 -58.3176 4.60294 -3981.42 ENERGY: 3255 2598.7942 3619.3657 5544.9327 9.4062 -91147.9285 2395.9427 0.0000 0.0000 0.0000 -76979.4869 0.0000 -76979.4869 -76979.4869 0.0000 -4272.8440 -4271.5980 329585.6008 -4272.8440 -4271.5980 PRESSURE: 3256 -4402.54 -97.487 -55.1848 -97.487 -4419.92 3.80478 -55.1848 3.80478 -3980.53 GPRESSURE: 3256 -4409.98 -98.2417 -58.5849 -95.0539 -4421.97 6.12926 -58.1912 5.38881 -3979.6 ENERGY: 3256 2598.4603 3620.1189 5544.7654 9.4898 -91145.8782 2396.7960 0.0000 0.0000 0.0000 -76976.2479 0.0000 -76976.2479 -76976.2479 0.0000 -4267.6625 -4270.5161 329585.6008 -4267.6625 -4270.5161 LINE MINIMIZER BRACKET: DX 0.000779006 0.00155801 DU -0.319629 3.23902 DUDX -1070.2 484.344 3593.71 PRESSURE: 3257 -4408.83 -96.0907 -57.3432 -96.0907 -4426 1.78738 -57.3432 1.78738 -3986.25 GPRESSURE: 3257 -4409.28 -95.2042 -59.6834 -93.9489 -4424.17 4.17086 -58.3255 4.51779 -3981.65 ENERGY: 3257 2599.1009 3619.3444 5544.9595 9.3991 -91148.1590 2395.8510 0.0000 0.0000 0.0000 -76979.5042 0.0000 -76979.5042 -76979.5042 0.0000 -4273.6937 -4271.6994 329585.6008 -4273.6937 -4271.6994 LINE MINIMIZER BRACKET: DX 0.000568137 0.000210869 DU -0.336923 0.0172945 DUDX -1070.2 63.4954 484.344 PRESSURE: 3258 -4409.09 -96.0418 -57.4133 -96.0418 -4426.25 1.71414 -57.4133 1.71414 -3986.5 GPRESSURE: 3258 -4409.26 -95.1031 -59.7185 -93.9116 -4424.24 4.10001 -58.3292 4.48142 -3981.74 ENERGY: 3258 2599.1942 3619.3419 5544.9669 9.3973 -91148.2368 2395.8272 0.0000 0.0000 0.0000 -76979.5093 0.0000 -76979.5093 -76979.5093 0.0000 -4273.9493 -4271.7456 329585.6008 -4273.9493 -4271.7456 LINE MINIMIZER BRACKET: DX 0.000511323 5.68137e-05 DU -0.34205 0.00512668 DUDX -1070.2 -49.8259 63.4954 PRESSURE: 3259 -4409.04 -96.0445 -57.4031 -96.0445 -4426.21 1.73137 -57.4031 1.73137 -3986.45 GPRESSURE: 3259 -4409.26 -95.1148 -59.7143 -93.9123 -4424.23 4.11718 -58.3303 4.49255 -3981.72 ENERGY: 3259 2599.1773 3619.3422 5544.9655 9.3976 -91148.2230 2395.8314 0.0000 0.0000 0.0000 -76979.5090 0.0000 -76979.5090 -76979.5090 0.0000 -4273.9036 -4271.7373 329585.6008 -4273.9036 -4271.7373 LDB: ============= START OF LOAD BALANCING ============== 53.9823 LDB: ============== END OF LOAD BALANCING =============== 53.9825 LDB: =============== DONE WITH MIGRATION ================ 53.9841 LINE MINIMIZER BRACKET: DX 0.000511323 1.01054e-05 DU -0.34205 0.000384602 DUDX -1070.2 -49.8259 -29.6651 Info: useSync: 1 useProxySync: 0 PRESSURE: 3260 -4409.09 -96.0418 -57.4133 -96.0418 -4426.25 1.71413 -57.4133 1.71413 -3986.5 GPRESSURE: 3260 -4409.26 -95.1031 -59.7185 -93.9116 -4424.24 4.1 -58.3292 4.48142 -3981.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 2599.1942 3619.3419 5544.9669 9.3973 -91148.2368 2395.8272 0.0000 0.0000 0.0000 -76979.5093 0.0000 -76979.5093 -76979.5093 0.0000 -4273.9493 -4271.7456 329585.6008 -4273.9493 -4271.7456 LINE MINIMIZER REDUCING GRADIENT FROM 2828.56 TO 2.82856 PRESSURE: 3261 -4407.3 -96.1 -55.0377 -96.1 -4422.53 2.42097 -55.0377 2.42097 -3980.69 GPRESSURE: 3261 -4412.22 -95.3517 -57.1952 -93.4043 -4423.33 2.3903 -56.4164 3.12118 -3979.84 ENERGY: 3261 2597.6088 3619.1495 5544.8382 9.3956 -91148.2286 2396.2707 0.0000 0.0000 0.0000 -76980.9657 0.0000 -76980.9657 -76980.9657 0.0000 -4270.1761 -4271.7953 329585.6008 -4270.1761 -4271.7953 PRESSURE: 3262 -4406.1 -96.2172 -52.6583 -96.2172 -4419.5 3.05306 -52.6583 3.05306 -3975.61 GPRESSURE: 3262 -4415.12 -95.6723 -54.6584 -92.9601 -4422.48 0.607083 -54.4949 1.68728 -3978.06 ENERGY: 3262 2596.9125 3619.2504 5544.7224 9.4110 -91148.2081 2396.7919 0.0000 0.0000 0.0000 -76981.1200 0.0000 -76981.1200 -76981.1200 0.0000 -4267.0716 -4271.8874 329585.6008 -4267.0716 -4271.8874 PRESSURE: 3263 -4405.94 -96.5217 -47.9097 -96.5217 -4415.72 4.21326 -47.9097 4.21326 -3967.61 GPRESSURE: 3263 -4421.22 -96.4173 -49.5671 -92.1817 -4421.17 -3.07784 -50.6379 -1.2888 -3974.86 ENERGY: 3263 2598.1902 3620.3313 5544.5302 9.4924 -91148.3200 2398.0683 0.0000 0.0000 0.0000 -76977.7076 0.0000 -76977.7076 -76977.7076 0.0000 -4263.0911 -4272.4160 329585.6008 -4263.0911 -4272.4160 LINE MINIMIZER BRACKET: DX 0.000743005 0.00148601 DU -0.154255 3.41241 DUDX -1104.51 620.785 4076.13 PRESSURE: 3264 -4406.46 -96.1673 -53.5729 -96.1673 -4420.52 2.8024 -53.5729 2.8024 -3977.44 GPRESSURE: 3264 -4414.02 -95.5452 -55.635 -93.1191 -4422.75 1.26189 -55.2378 2.20959 -3978.73 ENERGY: 3264 2597.0692 3619.1782 5544.7643 9.4032 -91148.2047 2396.5875 0.0000 0.0000 0.0000 -76981.2023 0.0000 -76981.2023 -76981.2023 0.0000 -4268.1419 -4271.8334 329585.6008 -4268.1419 -4271.8334 LINE MINIMIZER BRACKET: DX 0.000464607 0.000278398 DU -0.236583 0.0823279 DUDX -1104.51 -25.8519 620.785 PRESSURE: 3265 -4406.44 -96.1834 -53.474 -96.1834 -4420.43 2.82104 -53.474 2.82104 -3977.27 GPRESSURE: 3265 -4414.14 -95.569 -55.5299 -93.1146 -4422.74 1.18991 -55.156 2.15138 -3978.67 ENERGY: 3265 2597.0479 3619.1836 5544.7600 9.4039 -91148.2155 2396.6074 0.0000 0.0000 0.0000 -76981.2126 0.0000 -76981.2126 -76981.2126 0.0000 -4268.0427 -4271.8506 329585.6008 -4268.0427 -4271.8506 LINE MINIMIZER BRACKET: DX 2.78398e-05 0.000250558 DU -0.0102996 0.0926275 DUDX -25.8519 38.7855 620.785 PRESSURE: 3266 -4406.44 -96.1849 -53.484 -96.1849 -4420.43 2.81959 -53.484 2.81959 -3977.28 GPRESSURE: 3266 -4414.13 -95.5694 -55.5406 -93.1181 -4422.74 1.19773 -55.1643 2.15757 -3978.67 ENERGY: 3266 2597.0500 3619.1830 5544.7604 9.4038 -91148.2137 2396.6054 0.0000 0.0000 0.0000 -76981.2110 0.0000 -76981.2110 -76981.2110 0.0000 -4268.0518 -4271.8481 329585.6008 -4268.0518 -4271.8481 LINE MINIMIZER BRACKET: DX 2.78398e-06 0.000250558 DU -0.00162127 0.0926275 DUDX 32.3206 38.7855 620.785 PRESSURE: 3267 -4406.44 -96.1834 -53.474 -96.1834 -4420.43 2.82104 -53.474 2.82104 -3977.27 GPRESSURE: 3267 -4414.14 -95.569 -55.5299 -93.1146 -4422.74 1.18992 -55.156 2.15139 -3978.67 ENERGY: 3267 2597.0479 3619.1836 5544.7600 9.4039 -91148.2155 2396.6074 0.0000 0.0000 0.0000 -76981.2126 0.0000 -76981.2126 -76981.2126 0.0000 -4268.0427 -4271.8506 329585.6008 -4268.0427 -4271.8506 LINE MINIMIZER REDUCING GRADIENT FROM 3567 TO 3.567 PRESSURE: 3268 -4409.97 -94.3574 -54.3891 -94.3574 -4424.54 5.50103 -54.3891 5.50103 -3979.46 GPRESSURE: 3268 -4412.98 -93.8493 -56.1898 -91.3665 -4423.96 2.45964 -56.505 3.23819 -3979.92 ENERGY: 3268 2598.6232 3619.4263 5544.6577 9.4197 -91152.0443 2397.2692 0.0000 0.0000 0.0000 -76982.6484 0.0000 -76982.6484 -76982.6484 0.0000 -4271.3223 -4272.2827 329585.6008 -4271.3223 -4272.2827 PRESSURE: 3269 -4414.49 -92.5011 -55.3125 -92.5011 -4429.54 8.21776 -55.3125 8.21776 -3982.5 GPRESSURE: 3269 -4411.98 -92.1212 -56.8337 -89.6033 -4425.24 3.74985 -57.8376 4.35904 -3981.24 ENERGY: 3269 2601.4946 3620.0416 5544.5724 9.4601 -91155.8816 2398.0278 0.0000 0.0000 0.0000 -76982.2852 0.0000 -76982.2852 -76982.2852 0.0000 -4275.5098 -4272.8216 329585.6008 -4275.5098 -4272.8216 LINE MINIMIZER BRACKET: DX 0.000644126 0.000644126 DU -1.43579 0.363193 DUDX -3567 -786.657 1997.59 PRESSURE: 3270 -4411.17 -93.8067 -54.6293 -93.8067 -4425.89 6.30393 -54.6293 6.30393 -3980.26 GPRESSURE: 3270 -4412.66 -93.3354 -56.3521 -90.8409 -4424.31 2.85081 -56.8681 3.57639 -3980.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 2599.3256 3619.5670 5544.6311 9.4289 -91153.1567 2397.4801 0.0000 0.0000 0.0000 -76982.7240 0.0000 -76982.7240 -76982.7240 0.0000 -4272.4430 -4272.4231 329585.6008 -4272.4430 -4272.4231 LINE MINIMIZER BRACKET: DX 0.000187598 0.000456528 DU -0.0756225 0.438815 DUDX -786.657 23.89 1997.59 PRESSURE: 3271 -4411.06 -93.8719 -54.6039 -93.8719 -4425.76 6.22465 -54.6039 6.22465 -3980.18 GPRESSURE: 3271 -4412.7 -93.3976 -56.3344 -90.9033 -4424.28 2.8124 -56.831 3.54359 -3980.26 ENERGY: 3271 2599.2504 3619.5515 5544.6337 9.4279 -91153.0488 2397.4586 0.0000 0.0000 0.0000 -76982.7267 0.0000 -76982.7267 -76982.7267 0.0000 -4272.3315 -4272.4129 329585.6008 -4272.3315 -4272.4129 LINE MINIMIZER BRACKET: DX 0.000168838 1.87598e-05 DU -0.0783032 0.00268072 DUDX -786.657 -57.2727 23.89 PRESSURE: 3272 -4411.07 -93.8592 -54.609 -93.8592 -4425.77 6.23559 -54.609 6.23559 -3980.19 GPRESSURE: 3272 -4412.69 -93.3854 -56.3383 -90.8909 -4424.28 2.81739 -56.838 3.54792 -3980.26 ENERGY: 3272 2599.2611 3619.5537 5544.6333 9.4280 -91153.0596 2397.4617 0.0000 0.0000 0.0000 -76982.7218 0.0000 -76982.7218 -76982.7218 0.0000 -4272.3419 -4272.4090 329585.6008 -4272.3419 -4272.4090 LINE MINIMIZER BRACKET: DX 0.000168838 2.68378e-06 DU -0.0783032 0.0049441 DUDX -786.657 -57.2727 -45.6472 PRESSURE: 3273 -4411.06 -93.8719 -54.6039 -93.8719 -4425.76 6.22465 -54.6039 6.22465 -3980.18 GPRESSURE: 3273 -4412.7 -93.3976 -56.3344 -90.9033 -4424.28 2.81241 -56.831 3.54359 -3980.26 ENERGY: 3273 2599.2504 3619.5515 5544.6337 9.4279 -91153.0488 2397.4586 0.0000 0.0000 0.0000 -76982.7267 0.0000 -76982.7267 -76982.7267 0.0000 -4272.3315 -4272.4129 329585.6008 -4272.3315 -4272.4129 LINE MINIMIZER REDUCING GRADIENT FROM 2701.66 TO 2.70166 PRESSURE: 3274 -4414.79 -93.7089 -55.1943 -93.7089 -4427.63 6.0519 -55.1943 6.0519 -3981.3 GPRESSURE: 3274 -4413.08 -93.4806 -56.5102 -91.3451 -4424.39 3.1001 -57.0069 3.32647 -3978.81 ENERGY: 3274 2600.3059 3619.6359 5544.6245 9.4305 -91155.3536 2397.7694 0.0000 0.0000 0.0000 -76983.5873 0.0000 -76983.5873 -76983.5873 0.0000 -4274.5743 -4272.0891 329585.6008 -4274.5743 -4272.0891 PRESSURE: 3275 -4418.76 -93.5453 -55.7608 -93.5453 -4429.61 5.84612 -55.7608 5.84612 -3982.63 GPRESSURE: 3275 -4413.52 -93.5639 -56.6629 -91.782 -4424.46 3.35316 -57.1611 3.08183 -3977.42 ENERGY: 3275 2601.5634 3619.7888 5544.6191 9.4376 -91157.6783 2398.0972 0.0000 0.0000 0.0000 -76984.1723 0.0000 -76984.1723 -76984.1723 0.0000 -4277.0020 -4271.7970 329585.6008 -4277.0020 -4271.7970 PRESSURE: 3276 -4427.12 -93.3073 -56.8386 -93.3073 -4434.1 5.39096 -56.8386 5.39096 -3985.8 GPRESSURE: 3276 -4414.35 -93.817 -56.9071 -92.7476 -4424.66 3.83022 -57.4144 2.55119 -3974.71 ENERGY: 3276 2604.6839 3620.2996 5544.6194 9.4646 -91162.3267 2398.8042 0.0000 0.0000 0.0000 -76984.4550 0.0000 -76984.4550 -76984.4550 0.0000 -4282.3409 -4271.2421 329585.6008 -4282.3409 -4271.2421 PRESSURE: 3277 -4446.02 -92.7062 -59.137 -92.7062 -4445.02 4.54549 -59.137 4.54549 -3994.08 GPRESSURE: 3277 -4416.27 -94.1999 -57.5181 -94.5408 -4425.19 4.86523 -58.0724 1.59309 -3969.49 ENERGY: 3277 2613.3488 3622.1426 5544.6645 9.5706 -91171.6954 2400.4248 0.0000 0.0000 0.0000 -76981.5442 0.0000 -76981.5442 -76981.5442 0.0000 -4295.0414 -4270.3182 329585.6008 -4295.0414 -4270.3182 LINE MINIMIZER BRACKET: DX 0.000743958 0.00148792 DU -0.282671 2.91086 DUDX -1131.83 438.731 3583.63 PRESSURE: 3278 -4424.78 -93.3629 -56.5309 -93.3629 -4432.83 5.54196 -56.5309 5.54196 -3984.9 GPRESSURE: 3278 -4414.09 -93.7423 -56.8235 -92.4827 -4424.6 3.73026 -57.3258 2.72342 -3975.44 ENERGY: 3278 2603.7685 3620.1359 5544.6179 9.4557 -91161.0707 2398.6080 0.0000 0.0000 0.0000 -76984.4848 0.0000 -76984.4848 -76984.4848 0.0000 -4280.8347 -4271.3745 329585.6008 -4280.8347 -4271.3745 LINE MINIMIZER BRACKET: DX 0.000544616 0.000199342 DU -0.312406 0.0297346 DUDX -1131.83 17.9006 438.731 PRESSURE: 3279 -4424.15 -93.3753 -56.4415 -93.3753 -4432.49 5.57532 -56.4415 5.57532 -3984.64 GPRESSURE: 3279 -4414.02 -93.719 -56.7949 -92.407 -4424.58 3.69359 -57.296 2.76199 -3975.62 ENERGY: 3279 2603.5285 3620.0946 5544.6176 9.4534 -91160.7235 2398.5553 0.0000 0.0000 0.0000 -76984.4740 0.0000 -76984.4740 -76984.4740 0.0000 -4280.4264 -4271.4062 329585.6008 -4280.4264 -4271.4062 LDB: ============= START OF LOAD BALANCING ============== 54.1766 LDB: Largest compute 112 load 0.020323 is 12.3% of average load 0.165037 LDB: Average compute 0.005433 is 3.3% of average load 0.165037 LDB: TIME 54.1789 LOAD: AVG 0.165037 MAX 0.178043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3658.35 MB LDB: TIME 54.1803 LOAD: AVG 0.165037 MAX 0.178043 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3658.35 MB LDB: TIME 54.183 LOAD: AVG 0.165037 MAX 0.174195 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3658.35 MB LDB: ============== END OF LOAD BALANCING =============== 54.1851 LDB: =============== DONE WITH MIGRATION ================ 54.1878 LINE MINIMIZER BRACKET: DX 5.44616e-05 0.000199342 DU -0.0107477 0.0297346 DUDX -97.1089 17.9006 438.731 Info: useSync: 1 useProxySync: 0 PRESSURE: 3280 -4424.72 -93.3656 -56.5223 -93.3656 -4432.8 5.54484 -56.5223 5.54484 -3984.87 GPRESSURE: 3280 -4414.08 -93.7412 -56.8212 -92.4767 -4424.6 3.72633 -57.3234 2.7272 -3975.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 2603.7443 3620.1317 5544.6178 9.4554 -91161.0363 2398.6027 0.0000 0.0000 0.0000 -76984.4843 0.0000 -76984.4843 -76984.4843 0.0000 -4280.7942 -4271.3781 329585.6008 -4280.7942 -4271.3781 LINE MINIMIZER BRACKET: DX 5.44616e-06 0.000199342 DU -0.000443672 0.0297346 DUDX 6.40315 17.9006 438.731 PRESSURE: 3281 -4424.78 -93.3629 -56.5309 -93.3629 -4432.83 5.54196 -56.5309 5.54196 -3984.9 GPRESSURE: 3281 -4414.09 -93.7423 -56.8235 -92.4827 -4424.6 3.73026 -57.3258 2.72343 -3975.44 ENERGY: 3281 2603.7685 3620.1359 5544.6179 9.4557 -91161.0707 2398.6080 0.0000 0.0000 0.0000 -76984.4847 0.0000 -76984.4847 -76984.4847 0.0000 -4280.8347 -4271.3745 329585.6008 -4280.8347 -4271.3745 LINE MINIMIZER REDUCING GRADIENT FROM 2568.26 TO 2.56826 PRESSURE: 3282 -4414.24 -91.7789 -56.706 -91.7789 -4426.99 4.67423 -56.706 4.67423 -3981.11 GPRESSURE: 3282 -4411.02 -91.8517 -56.3194 -90.7069 -4424.1 3.51372 -56.25 2.25252 -3974.77 ENERGY: 3282 2601.6649 3619.3383 5544.5361 9.4238 -91160.0101 2399.1677 0.0000 0.0000 0.0000 -76985.8791 0.0000 -76985.8791 -76985.8791 0.0000 -4274.1143 -4269.9601 329585.6008 -4274.1143 -4269.9601 PRESSURE: 3283 -4404.38 -90.2281 -56.9355 -90.2281 -4421.85 3.80434 -56.9355 3.80434 -3978.04 GPRESSURE: 3283 -4408.04 -89.9947 -55.8769 -88.962 -4423.73 3.29329 -55.2365 1.77856 -3974.26 ENERGY: 3283 2600.2288 3618.7891 5544.4682 9.4061 -91159.0349 2399.7885 0.0000 0.0000 0.0000 -76986.3542 0.0000 -76986.3542 -76986.3542 0.0000 -4268.0923 -4268.6765 329585.6008 -4268.0923 -4268.6765 PRESSURE: 3284 -4386.38 -87.0914 -57.272 -87.0914 -4413.21 2.11225 -57.272 2.11225 -3973.61 GPRESSURE: 3284 -4402.05 -86.246 -54.8643 -85.4285 -4422.91 2.86204 -53.0956 0.855403 -3973.33 ENERGY: 3284 2599.3606 3618.4351 5544.3734 9.4128 -91156.9913 2401.2144 0.0000 0.0000 0.0000 -76984.1951 0.0000 -76984.1951 -76984.1951 0.0000 -4257.7312 -4266.0965 329585.6008 -4257.7312 -4266.0965 LINE MINIMIZER BRACKET: DX 0.000735896 0.00147179 DU -0.475077 2.15915 DUDX -1221.71 125.312 2821.82 PRESSURE: 3285 -4405.33 -90.391 -56.9092 -90.391 -4422.34 3.90071 -56.9092 3.90071 -3978.31 GPRESSURE: 3285 -4408.33 -90.1879 -55.9189 -89.1455 -4423.76 3.32525 -55.3345 1.83438 -3974.29 ENERGY: 3285 2600.3423 3618.8329 5544.4743 9.4072 -91159.1244 2399.7237 0.0000 0.0000 0.0000 -76986.3440 0.0000 -76986.3440 -76986.3440 0.0000 -4268.6582 -4268.7942 329585.6008 -4268.6582 -4268.7942 LINE MINIMIZER BRACKET: DX 7.35896e-05 0.00147179 DU -0.0102494 2.15915 DUDX -9.31121 125.312 2821.82 PRESSURE: 3286 -4404.61 -90.2609 -56.9297 -90.2609 -4421.98 3.82802 -56.9297 3.82802 -3978.1 GPRESSURE: 3286 -4408.11 -90.0349 -55.8879 -88.9995 -4423.75 3.30195 -55.2603 1.79299 -3974.26 ENERGY: 3286 2600.2550 3618.7993 5544.4696 9.4063 -91159.0591 2399.7731 0.0000 0.0000 0.0000 -76986.3558 0.0000 -76986.3558 -76986.3558 0.0000 -4268.2294 -4268.7077 329585.6008 -4268.2294 -4268.7077 LINE MINIMIZER BRACKET: DX 5.61633e-05 1.74263e-05 DU -0.0117945 0.00154517 DUDX -9.31121 93.4598 125.312 PRESSURE: 3287 -4404.73 -90.2814 -56.9228 -90.2814 -4422.03 3.83748 -56.9228 3.83748 -3978.13 GPRESSURE: 3287 -4408.15 -90.0587 -55.8894 -89.0224 -4423.75 3.30395 -55.2685 1.79784 -3974.26 ENERGY: 3287 2600.2682 3618.8044 5544.4703 9.4065 -91159.0698 2399.7655 0.0000 0.0000 0.0000 -76986.3549 0.0000 -76986.3549 -76986.3549 0.0000 -4268.2959 -4268.7218 329585.6008 -4268.2959 -4268.7218 LINE MINIMIZER BRACKET: DX 8.64848e-06 1.74263e-05 DU -0.000853783 0.00154517 DUDX 77.6443 93.4598 125.312 PRESSURE: 3288 -4404.61 -90.2609 -56.9297 -90.2609 -4421.98 3.82802 -56.9297 3.82802 -3978.1 GPRESSURE: 3288 -4408.11 -90.0349 -55.8879 -88.9995 -4423.75 3.30196 -55.2603 1.79299 -3974.26 ENERGY: 3288 2600.2550 3618.7993 5544.4696 9.4063 -91159.0591 2399.7731 0.0000 0.0000 0.0000 -76986.3558 0.0000 -76986.3558 -76986.3558 0.0000 -4268.2294 -4268.7077 329585.6008 -4268.2294 -4268.7077 LINE MINIMIZER REDUCING GRADIENT FROM 3188.35 TO 3.18835 PRESSURE: 3289 -4399.7 -90.5082 -58.3745 -90.5082 -4415.17 1.81374 -58.3745 1.81374 -3968.05 GPRESSURE: 3289 -4407.09 -90.0963 -57.3974 -90.3003 -4420.14 2.43075 -56.5737 0.745419 -3970.18 ENERGY: 3289 2598.5336 3618.1897 5544.3449 9.3783 -91158.4753 2400.3065 0.0000 0.0000 0.0000 -76987.7224 0.0000 -76987.7224 -76987.7224 0.0000 -4260.9752 -4265.8042 329585.6008 -4260.9752 -4265.8042 PRESSURE: 3290 -4395.63 -90.7951 -59.6868 -90.7951 -4409.17 -0.244331 -59.6868 -0.244331 -3958.8 GPRESSURE: 3290 -4406.19 -90.19 -58.7772 -91.6333 -4416.64 1.50792 -57.7588 -0.349655 -3966.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 2597.8575 3617.8636 5544.2356 9.3682 -91157.9179 2400.9109 0.0000 0.0000 0.0000 -76987.6822 0.0000 -76987.6822 -76987.6822 0.0000 -4254.5305 -4263.0163 329585.6008 -4254.5305 -4263.0163 LINE MINIMIZER BRACKET: DX 0.000642734 0.000642734 DU -1.36669 0.0402738 DUDX -3188.35 -987.434 1215.1 PRESSURE: 3291 -4397.71 -90.6284 -58.9857 -90.6284 -4412.24 0.871831 -58.9857 0.871831 -3963.59 GPRESSURE: 3291 -4406.67 -90.1296 -58.0411 -90.9158 -4418.47 2.02346 -57.125 0.259038 -3968.3 ENERGY: 3291 2598.0854 3618.0011 5544.2916 9.3713 -91158.2112 2400.5818 0.0000 0.0000 0.0000 -76987.8801 0.0000 -76987.8801 -76987.8801 0.0000 -4257.8458 -4264.4796 329585.6008 -4257.8458 -4264.4796 LINE MINIMIZER BRACKET: DX 0.000302191 0.000340543 DU -0.157663 0.197937 DUDX -987.434 47.8457 1215.1 PRESSURE: 3292 -4397.89 -90.6189 -58.9314 -90.6189 -4412.52 0.962676 -58.9314 0.962676 -3964.02 GPRESSURE: 3292 -4406.7 -90.1295 -57.9836 -90.8568 -4418.63 2.06179 -57.0769 0.304382 -3968.47 ENERGY: 3292 2598.1199 3618.0171 5544.2968 9.3718 -91158.2285 2400.5535 0.0000 0.0000 0.0000 -76987.8694 0.0000 -76987.8694 -76987.8694 0.0000 -4258.1403 -4264.6007 329585.6008 -4258.1403 -4264.6007 LINE MINIMIZER BRACKET: DX 3.02191e-05 0.000340543 DU -0.0106635 0.197937 DUDX -55.7526 47.8457 1215.1 PRESSURE: 3293 -4397.73 -90.6328 -58.982 -90.6328 -4412.27 0.881842 -58.982 0.881842 -3963.64 GPRESSURE: 3293 -4406.68 -90.1349 -58.037 -90.9153 -4418.49 2.028 -57.1218 0.264335 -3968.31 ENERGY: 3293 2598.0888 3618.0026 5544.2921 9.3713 -91158.2156 2400.5789 0.0000 0.0000 0.0000 -76987.8818 0.0000 -76987.8818 -76987.8818 0.0000 -4257.8783 -4264.4948 329585.6008 -4257.8783 -4264.4948 LINE MINIMIZER BRACKET: DX 2.71972e-05 3.02191e-06 DU -0.0123931 0.00172958 DUDX -55.7526 37.4694 47.8457 PRESSURE: 3294 -4397.75 -90.6307 -58.9765 -90.6307 -4412.3 0.890647 -58.9765 0.890647 -3963.67 GPRESSURE: 3294 -4406.69 -90.1336 -58.0312 -90.9089 -4418.51 2.03174 -57.1168 0.268844 -3968.33 ENERGY: 3294 2598.0918 3618.0041 5544.2926 9.3714 -91158.2175 2400.5764 0.0000 0.0000 0.0000 -76987.8813 0.0000 -76987.8813 -76987.8813 0.0000 -4257.9051 -4264.5060 329585.6008 -4257.9051 -4264.5060 LINE MINIMIZER BRACKET: DX 2.71972e-06 3.02191e-06 DU -0.000521514 0.00172958 DUDX 28.152 37.4694 47.8457 PRESSURE: 3295 -4397.73 -90.6328 -58.982 -90.6328 -4412.27 0.881843 -58.982 0.881843 -3963.64 GPRESSURE: 3295 -4406.68 -90.1349 -58.037 -90.9153 -4418.49 2.02801 -57.1218 0.264332 -3968.31 ENERGY: 3295 2598.0888 3618.0026 5544.2921 9.3713 -91158.2156 2400.5789 0.0000 0.0000 0.0000 -76987.8818 0.0000 -76987.8818 -76987.8818 0.0000 -4257.8783 -4264.4948 329585.6008 -4257.8783 -4264.4948 LINE MINIMIZER REDUCING GRADIENT FROM 3436.58 TO 3.43658 PRESSURE: 3296 -4400.75 -89.7597 -58.5493 -89.7597 -4412.02 0.169242 -58.5493 0.169242 -3964.21 GPRESSURE: 3296 -4406.97 -89.4111 -57.6304 -90.9582 -4416.35 1.58375 -56.5699 -0.381775 -3967.93 ENERGY: 3296 2598.5085 3618.0561 5544.2503 9.3554 -91159.9703 2401.0110 0.0000 0.0000 0.0000 -76988.7890 0.0000 -76988.7890 -76988.7890 0.0000 -4258.9907 -4263.7501 329585.6008 -4258.9907 -4263.7501 PRESSURE: 3297 -4404 -88.9076 -58.066 -88.9076 -4412.05 -0.5181 -58.066 -0.5181 -3965.04 GPRESSURE: 3297 -4407.31 -88.7119 -57.1723 -91.0259 -4414.31 1.15986 -55.9672 -1.01329 -3967.64 ENERGY: 3297 2599.1576 3618.1857 5544.2136 9.3445 -91161.7768 2401.4611 0.0000 0.0000 0.0000 -76989.4143 0.0000 -76989.4143 -76989.4143 0.0000 -4260.3661 -4263.0832 329585.6008 -4260.3661 -4263.0832 PRESSURE: 3298 -4411.12 -87.1287 -57.2397 -87.1287 -4412.56 -1.85504 -57.2397 -1.85504 -3967.17 GPRESSURE: 3298 -4408.02 -87.2364 -56.4055 -91.0761 -4410.09 0.328665 -54.9042 -2.24135 -3966.97 ENERGY: 3298 2601.1438 3618.6735 5544.1555 9.3376 -91165.2981 2402.4156 0.0000 0.0000 0.0000 -76989.5722 0.0000 -76989.5722 -76989.5722 0.0000 -4263.6166 -4261.6925 329585.6008 -4263.6166 -4261.6925 PRESSURE: 3299 -4428.05 -83.7133 -55.411 -83.7133 -4416.14 -4.39308 -55.411 -4.39308 -3973.78 GPRESSURE: 3299 -4409.84 -84.3994 -54.7033 -91.2883 -4401.97 -1.2687 -52.6252 -4.62273 -3965.9 ENERGY: 3299 2607.8696 3620.5641 5544.1002 9.3835 -91172.4390 2404.5443 0.0000 0.0000 0.0000 -76985.9774 0.0000 -76985.9774 -76985.9774 0.0000 -4272.6572 -4259.2349 329585.6008 -4272.6572 -4259.2349 LINE MINIMIZER BRACKET: DX 0.000624013 0.00124803 DU -0.157899 3.59482 DUDX -1328.35 780.924 5005.79 PRESSURE: 3300 -4408.33 -87.7981 -57.5265 -87.7981 -4412.24 -1.38625 -57.5265 -1.38625 -3966.24 GPRESSURE: 3300 -4407.73 -87.7921 -56.6693 -91.0562 -4411.64 0.610023 -55.2806 -1.81106 -3967.18 TIMING: 3300 CPU: 32.6631, 0.0100608/step Wall: 32.6631, 0.0100608/step, 0.00195627 hours remaining, 3658.347656 MB of memory 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 2600.2859 3618.4534 5544.1750 9.3379 -91163.9477 2402.0466 0.0000 0.0000 0.0000 -76989.6489 0.0000 -76989.6489 -76989.6489 0.0000 -4262.2700 -4262.1855 329585.6008 -4262.2700 -4262.1855 LINE MINIMIZER BRACKET: DX 0.000388362 0.00023565 DU -0.234557 0.0766583 DUDX -1328.35 -15.6449 780.924 PRESSURE: 3301 -4408.6 -87.7323 -57.496 -87.7323 -4412.26 -1.43722 -57.496 -1.43722 -3966.34 GPRESSURE: 3301 -4407.75 -87.7381 -56.6414 -91.059 -4411.48 0.578774 -55.2411 -1.85794 -3967.17 ENERGY: 3301 2600.3658 3618.4735 5544.1730 9.3377 -91164.0815 2402.0830 0.0000 0.0000 0.0000 -76989.6485 0.0000 -76989.6485 -76989.6485 0.0000 -4262.3979 -4262.1347 329585.6008 -4262.3979 -4262.1347 LINE MINIMIZER BRACKET: DX 0.000388362 2.3565e-05 DU -0.234557 0.000379453 DUDX -1328.35 -15.6449 64.027 PRESSURE: 3302 -4408.39 -87.781 -57.5177 -87.781 -4412.25 -1.39744 -57.5177 -1.39744 -3966.27 GPRESSURE: 3302 -4407.73 -87.7782 -56.6617 -91.0559 -4411.61 0.60353 -55.2697 -1.82144 -3967.19 ENERGY: 3302 2600.3055 3618.4583 5544.1745 9.3378 -91163.9828 2402.0556 0.0000 0.0000 0.0000 -76989.6511 0.0000 -76989.6511 -76989.6511 0.0000 -4262.3038 -4262.1755 329585.6008 -4262.3038 -4262.1755 LINE MINIMIZER BRACKET: DX 5.80637e-06 1.77586e-05 DU -0.00221338 0.00259283 DUDX -15.6449 3.99588 64.027 PRESSURE: 3303 -4408.39 -87.7826 -57.5199 -87.7826 -4412.25 -1.39756 -57.5199 -1.39756 -3966.27 GPRESSURE: 3303 -4407.73 -87.7794 -56.6637 -91.0557 -4411.61 0.602993 -55.272 -1.82167 -3967.19 ENERGY: 3303 2600.3035 3618.4578 5544.1746 9.3378 -91163.9814 2402.0547 0.0000 0.0000 0.0000 -76989.6529 0.0000 -76989.6529 -76989.6529 0.0000 -4262.3028 -4262.1788 329585.6008 -4262.3028 -4262.1788 LINE MINIMIZER BRACKET: DX 5.22573e-06 5.80637e-07 DU -0.00406547 0.00185209 DUDX -15.6449 2.02526 3.99588 LINE MINIMIZER REDUCING GRADIENT FROM 2881.8 TO 2.8818 PRESSURE: 3304 -4413.74 -87.2201 -57.9572 -87.2201 -4416.87 0.302796 -57.9572 0.302796 -3976.94 GPRESSURE: 3304 -4408.5 -87.0789 -57.0873 -90.3239 -4413 1.31074 -55.406 -1.64946 -3971 ENERGY: 3304 2601.9546 3618.8693 5544.1274 9.2952 -91168.2072 2402.8658 0.0000 0.0000 0.0000 -76991.0950 0.0000 -76991.0950 -76991.0950 0.0000 -4269.1824 -4264.1668 329585.6008 -4269.1824 -4264.1668 PRESSURE: 3305 -4419.66 -86.6443 -58.2922 -86.6443 -4422.09 1.94173 -58.2922 1.94173 -3988.13 GPRESSURE: 3305 -4409.2 -86.3537 -57.4017 -89.5655 -4414.36 1.93647 -55.4384 -1.56429 -3974.75 ENERGY: 3305 2604.3756 3619.5536 5544.0917 9.2644 -91172.3413 2403.7352 0.0000 0.0000 0.0000 -76991.3207 0.0000 -76991.3207 -76991.3207 0.0000 -4276.6276 -4266.1050 329585.6008 -4276.6276 -4266.1050 PRESSURE: 3306 -4433.69 -85.5224 -59.0087 -85.5224 -4434.76 5.31863 -59.0087 5.31863 -4012.86 GPRESSURE: 3306 -4410.86 -84.9188 -58.0779 -88.044 -4417.44 3.23516 -55.5412 -1.31797 -3982.82 ENERGY: 3306 2611.5286 3621.7411 5544.0548 9.2387 -91180.8101 2405.6519 0.0000 0.0000 0.0000 -76988.5951 0.0000 -76988.5951 -76988.5951 0.0000 -4293.7704 -4270.3736 329585.6008 -4293.7704 -4270.3736 LINE MINIMIZER BRACKET: DX 0.000676517 0.00135303 DU -0.225701 2.72561 DUDX -1244.89 393.229 3674.24 PRESSURE: 3307 -4417.98 -86.806 -58.1946 -86.806 -4420.61 1.50429 -58.1946 1.50429 -3985.05 GPRESSURE: 3307 -4408.99 -86.5557 -57.3101 -89.7787 -4413.99 1.77455 -55.4227 -1.58116 -3973.74 ENERGY: 3307 2603.6447 3619.3416 5544.1002 9.2716 -91171.2209 2403.4942 0.0000 0.0000 0.0000 -76991.3686 0.0000 -76991.3686 -76991.3686 0.0000 -4274.5449 -4265.5740 329585.6008 -4274.5449 -4265.5740 LINE MINIMIZER BRACKET: DX 0.000493518 0.000182999 DU -0.273591 0.0478894 DUDX -1244.89 -49.9733 393.229 PRESSURE: 3308 -4418.13 -86.7937 -58.1977 -86.7937 -4420.75 1.53884 -58.1977 1.53884 -3985.34 GPRESSURE: 3308 -4409 -86.5399 -57.3129 -89.7611 -4414.03 1.78181 -55.4166 -1.58897 -3973.83 ENERGY: 3308 2603.7153 3619.3619 5544.0993 9.2708 -91171.3264 2403.5182 0.0000 0.0000 0.0000 -76991.3609 0.0000 -76991.3609 -76991.3609 0.0000 -4274.7432 -4265.6191 329585.6008 -4274.7432 -4265.6191 LINE MINIMIZER BRACKET: DX 0.000493518 1.82999e-05 DU -0.273591 0.00769513 DUDX -1244.89 -49.9733 -5.6526 PRESSURE: 3309 -4417.98 -86.806 -58.1946 -86.806 -4420.61 1.50429 -58.1946 1.50429 -3985.05 GPRESSURE: 3309 -4408.99 -86.5557 -57.3101 -89.7787 -4413.99 1.77455 -55.4227 -1.58116 -3973.74 ENERGY: 3309 2603.6447 3619.3416 5544.1002 9.2716 -91171.2209 2403.4942 0.0000 0.0000 0.0000 -76991.3686 0.0000 -76991.3686 -76991.3686 0.0000 -4274.5449 -4265.5740 329585.6008 -4274.5449 -4265.5740 LINE MINIMIZER REDUCING GRADIENT FROM 2954.55 TO 2.95455 PRESSURE: 3310 -4419.03 -88.5625 -55.067 -88.5625 -4418.53 -0.0843339 -55.067 -0.0843339 -3976.61 GPRESSURE: 3310 -4413.72 -88.1194 -54.8182 -91.3163 -4414.96 0.197096 -53.5464 -3.64779 -3969.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 2602.1898 3619.3520 5544.0208 9.2564 -91171.4300 2403.8556 0.0000 0.0000 0.0000 -76992.7553 0.0000 -76992.7553 -76992.7553 0.0000 -4271.3909 -4266.0148 329585.6008 -4271.3909 -4266.0148 PRESSURE: 3311 -4420.59 -90.3428 -51.9245 -90.3428 -4417.11 -1.66985 -51.9245 -1.66985 -3968.87 GPRESSURE: 3311 -4418.33 -89.7038 -52.3129 -92.8714 -4415.97 -1.39391 -51.6517 -5.73106 -3965.09 ENERGY: 3311 2601.6268 3619.6486 5543.9541 9.2571 -91171.5792 2404.2719 0.0000 0.0000 0.0000 -76992.8207 0.0000 -76992.8207 -76992.8207 0.0000 -4268.8560 -4266.4646 329585.6008 -4268.8560 -4266.4646 PRESSURE: 3312 -4426.01 -93.8197 -45.5792 -93.8197 -4416.37 -4.88508 -45.5792 -4.88508 -3955.66 GPRESSURE: 3312 -4427.97 -92.7795 -47.2401 -95.8896 -4418.22 -4.68436 -47.8114 -9.99696 -3957.09 ENERGY: 3312 2603.1794 3621.1006 5543.8585 9.3060 -91172.0144 2405.2722 0.0000 0.0000 0.0000 -76989.2976 0.0000 -76989.2976 -76989.2976 0.0000 -4266.0116 -4267.7604 329585.6008 -4266.0116 -4267.7604 LINE MINIMIZER BRACKET: DX 0.000661859 0.00132372 DU -0.0653526 3.52304 DUDX -1076.78 802.289 4568.3 PRESSURE: 3313 -4419.83 -89.537 -53.3374 -89.537 -4417.66 -0.962366 -53.3374 -0.962366 -3972.21 GPRESSURE: 3313 -4416.29 -88.9871 -53.4415 -92.1685 -4415.52 -0.680319 -52.507 -4.79982 -3966.96 ENERGY: 3313 2601.7673 3619.4813 5543.9822 9.2548 -91171.5127 2404.0797 0.0000 0.0000 0.0000 -76992.9474 0.0000 -76992.9474 -76992.9474 0.0000 -4269.8994 -4266.2557 329585.6008 -4269.8994 -4266.2557 LINE MINIMIZER BRACKET: DX 0.000367195 0.000294664 DU -0.192077 0.126725 DUDX -1076.78 -34.5154 802.289 PRESSURE: 3314 -4419.91 -89.6156 -53.1887 -89.6156 -4417.61 -1.02993 -53.1887 -1.02993 -3971.87 GPRESSURE: 3314 -4416.51 -89.0563 -53.3208 -92.2373 -4415.57 -0.74807 -52.4127 -4.88937 -3966.77 ENERGY: 3314 2601.7453 3619.4954 5543.9793 9.2549 -91171.5264 2404.0984 0.0000 0.0000 0.0000 -76992.9530 0.0000 -76992.9530 -76992.9530 0.0000 -4269.7971 -4266.2840 329585.6008 -4269.7971 -4266.2840 LINE MINIMIZER BRACKET: DX 2.94664e-05 0.000265198 DU -0.00556925 0.132294 DUDX -34.5154 49.1777 802.289 PRESSURE: 3315 -4419.9 -89.6064 -53.2043 -89.6064 -4417.61 -1.02468 -53.2043 -1.02468 -3971.9 GPRESSURE: 3315 -4416.48 -89.0484 -53.3333 -92.2291 -4415.57 -0.742747 -52.4225 -4.88164 -3966.79 ENERGY: 3315 2601.7475 3619.4939 5543.9796 9.2549 -91171.5239 2404.0965 0.0000 0.0000 0.0000 -76992.9514 0.0000 -76992.9514 -76992.9514 0.0000 -4269.8064 -4266.2798 329585.6008 -4269.8064 -4266.2798 LINE MINIMIZER BRACKET: DX 3.04199e-06 0.000265198 DU -0.00153622 0.132294 DUDX 40.5501 49.1777 802.289 PRESSURE: 3316 -4419.91 -89.6156 -53.1887 -89.6156 -4417.61 -1.02993 -53.1887 -1.02993 -3971.87 GPRESSURE: 3316 -4416.51 -89.0563 -53.3208 -92.2373 -4415.57 -0.748068 -52.4127 -4.88937 -3966.77 ENERGY: 3316 2601.7453 3619.4954 5543.9793 9.2549 -91171.5264 2404.0984 0.0000 0.0000 0.0000 -76992.9530 0.0000 -76992.9530 -76992.9530 0.0000 -4269.7971 -4266.2840 329585.6008 -4269.7971 -4266.2840 LINE MINIMIZER REDUCING GRADIENT FROM 3176.96 TO 3.17696 PRESSURE: 3317 -4413.85 -88.9435 -51.8359 -88.9435 -4414.64 -1.11523 -51.8359 -1.11523 -3966.68 GPRESSURE: 3317 -4414.73 -88.5481 -52.0442 -91.5136 -4415.43 0.785221 -51.9561 -3.48269 -3967.91 ENERGY: 3317 2599.2049 3619.3720 5543.8962 9.2764 -91170.6817 2404.6100 0.0000 0.0000 0.0000 -76994.3222 0.0000 -76994.3222 -76994.3222 0.0000 -4265.0557 -4266.0243 329585.6008 -4265.0557 -4266.0243 PRESSURE: 3318 -4408.59 -88.2095 -50.4254 -88.2095 -4412.44 -1.15388 -50.4254 -1.15388 -3962.31 GPRESSURE: 3318 -4413.07 -87.9841 -50.7121 -90.7352 -4415.37 2.33992 -51.4399 -2.05489 -3969.23 ENERGY: 3318 2597.4812 3619.5562 5543.8278 9.3136 -91169.8767 2405.1789 0.0000 0.0000 0.0000 -76994.5190 0.0000 -76994.5190 -76994.5190 0.0000 -4261.1127 -4265.8903 329585.6008 -4261.1127 -4265.8903 PRESSURE: 3319 -4400.21 -86.9084 -47.5323 -86.9084 -4410.34 -1.12109 -47.5323 -1.12109 -3955.9 GPRESSURE: 3319 -4409.82 -87.006 -47.9812 -89.3377 -4415.45 5.47082 -50.3449 0.840385 -3972.32 ENERGY: 3319 2596.4845 3620.8480 5543.7350 9.4360 -91168.2743 2406.4929 0.0000 0.0000 0.0000 -76991.2778 0.0000 -76991.2778 -76991.2778 0.0000 -4255.4858 -4265.8648 329585.6008 -4255.4858 -4265.8648 LINE MINIMIZER BRACKET: DX 0.00062058 0.00124116 DU -0.196759 3.24119 DUDX -1253.63 671.188 4527.93 PRESSURE: 3320 -4410.28 -88.4495 -50.8805 -88.4495 -4413.16 -1.13033 -50.8805 -1.13033 -3963.74 GPRESSURE: 3320 -4413.62 -88.1655 -51.1402 -90.9906 -4415.44 1.82393 -51.5891 -2.52666 -3968.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 2597.9750 3619.4592 5543.8494 9.2992 -91170.1714 2404.9792 0.0000 0.0000 0.0000 -76994.6094 0.0000 -76994.6094 -76994.6094 0.0000 -4262.3924 -4265.9522 329585.6008 -4262.3924 -4265.9522 LINE MINIMIZER BRACKET: DX 0.00040984 0.00021074 DU -0.287222 0.0904634 DUDX -1253.63 17.1607 671.188 PRESSURE: 3321 -4410.62 -88.5092 -50.9738 -88.5092 -4413.27 -1.13916 -50.9738 -1.13916 -3964.02 GPRESSURE: 3321 -4413.73 -88.2146 -51.2292 -91.051 -4415.42 1.70949 -51.6229 -2.63163 -3968.7 ENERGY: 3321 2598.0820 3619.4444 5543.8538 9.2966 -91170.2165 2404.9411 0.0000 0.0000 0.0000 -76994.5987 0.0000 -76994.5987 -76994.5987 0.0000 -4262.6372 -4265.9508 329585.6008 -4262.6372 -4265.9508 LINE MINIMIZER BRACKET: DX 4.0984e-05 0.00021074 DU -0.0107776 0.0904634 DUDX -109.973 17.1607 671.188 PRESSURE: 3322 -4410.32 -88.4582 -50.8927 -88.4582 -4413.17 -1.13013 -50.8927 -1.13013 -3963.78 GPRESSURE: 3322 -4413.64 -88.1732 -51.1522 -90.9999 -4415.44 1.81328 -51.5951 -2.53637 -3968.8 ENERGY: 3322 2597.9855 3619.4576 5543.8498 9.2989 -91170.1804 2404.9754 0.0000 0.0000 0.0000 -76994.6131 0.0000 -76994.6131 -76994.6131 0.0000 -4262.4221 -4265.9574 329585.6008 -4262.4221 -4265.9574 LINE MINIMIZER BRACKET: DX 3.68856e-05 4.0984e-06 DU -0.0144349 0.00365728 DUDX -109.973 4.41491 17.1607 PRESSURE: 3323 -4410.35 -88.4642 -50.9007 -88.4642 -4413.17 -1.13157 -50.9007 -1.13157 -3963.79 GPRESSURE: 3323 -4413.64 -88.1781 -51.1602 -91.0056 -4415.43 1.80251 -51.5977 -2.54628 -3968.77 ENERGY: 3323 2597.9950 3619.4562 5543.8502 9.2987 -91170.1761 2404.9719 0.0000 0.0000 0.0000 -76994.6039 0.0000 -76994.6039 -76994.6039 0.0000 -4262.4341 -4265.9475 329585.6008 -4262.4341 -4265.9475 LINE MINIMIZER BRACKET: DX 3.68856e-06 4.0984e-06 DU -0.00917541 0.00365728 DUDX -7.07285 4.41491 17.1607 PRESSURE: 3324 -4410.32 -88.4579 -50.8943 -88.4579 -4413.17 -1.12962 -50.8943 -1.12962 -3963.78 GPRESSURE: 3324 -4413.64 -88.1729 -51.1537 -90.9995 -4415.44 1.81285 -51.5963 -2.53681 -3968.8 ENERGY: 3324 2597.9865 3619.4575 5543.8499 9.2989 -91170.1815 2404.9750 0.0000 0.0000 0.0000 -76994.6137 0.0000 -76994.6137 -76994.6137 0.0000 -4262.4250 -4265.9582 329585.6008 -4262.4250 -4265.9582 LINE MINIMIZER BRACKET: DX 3.3197e-06 3.68856e-07 DU -0.00979259 0.000617185 DUDX -7.07285 3.26893 4.41491 PRESSURE: 3325 -4410.33 -88.4584 -50.895 -88.4584 -4413.17 -1.12963 -50.895 -1.12963 -3963.78 GPRESSURE: 3325 -4413.64 -88.1733 -51.1544 -91 -4415.44 1.812 -51.5966 -2.5376 -3968.8 ENERGY: 3325 2597.9873 3619.4574 5543.8499 9.2989 -91170.1820 2404.9747 0.0000 0.0000 0.0000 -76994.6137 0.0000 -76994.6137 -76994.6137 0.0000 -4262.4272 -4265.9584 329585.6008 -4262.4272 -4265.9584 LINE MINIMIZER BRACKET: DX 2.98773e-06 3.3197e-07 DU -0.00983825 4.56594e-05 DUDX -7.07285 2.23938 3.26893 LINE MINIMIZER REDUCING GRADIENT FROM 2791.83 TO 2.79183 PRESSURE: 3326 -4413.49 -89.3647 -53.9105 -89.3647 -4417.68 -0.875939 -53.9105 -0.875939 -3965.26 GPRESSURE: 3326 -4413.36 -88.7274 -53.3862 -90.9502 -4416.81 2.7288 -54.2215 -0.943823 -3966.98 ENERGY: 3326 2599.0052 3619.9440 5543.7610 9.3110 -91173.5183 2405.5413 0.0000 0.0000 0.0000 -76995.9558 0.0000 -76995.9558 -76995.9558 0.0000 -4265.4777 -4265.7155 329585.6008 -4265.4777 -4265.7155 PRESSURE: 3327 -4417.21 -90.3473 -56.9211 -90.3473 -4422.94 -0.583915 -56.9211 -0.583915 -3967.38 GPRESSURE: 3327 -4413.01 -89.3558 -55.611 -90.9819 -4418.33 3.66953 -56.8428 0.675371 -3965.25 ENERGY: 3327 2600.7052 3620.6557 5543.6826 9.3343 -91176.8545 2406.1571 0.0000 0.0000 0.0000 -76996.3194 0.0000 -76996.3194 -76996.3194 0.0000 -4269.1753 -4265.5318 329585.6008 -4269.1753 -4265.5318 PRESSURE: 3328 -4426.97 -92.363 -62.8225 -92.363 -4435.59 -0.0406082 -62.8225 -0.0406082 -3973.61 GPRESSURE: 3328 -4412.83 -90.6792 -59.9411 -91.0876 -4421.67 5.46837 -61.9559 3.84123 -3962.13 ENERGY: 3328 2606.1559 3622.7547 5543.5572 9.4151 -91183.7076 2407.5398 0.0000 0.0000 0.0000 -76994.2850 0.0000 -76994.2850 -76994.2850 0.0000 -4278.7209 -4265.5446 329585.6008 -4278.7209 -4265.5446 LINE MINIMIZER BRACKET: DX 0.000660408 0.00132082 DU -0.363633 2.03443 DUDX -1335.16 123.247 3049.96 PRESSURE: 3329 -4416.83 -90.2502 -56.6287 -90.2502 -4422.39 -0.613583 -56.6287 -0.613583 -3967.15 GPRESSURE: 3329 -4413.07 -89.2949 -55.3983 -90.9804 -4418.19 3.57524 -56.5904 0.514201 -3965.43 ENERGY: 3329 2600.5045 3620.5744 5543.6900 9.3315 -91176.5337 2406.0933 0.0000 0.0000 0.0000 -76996.3399 0.0000 -76996.3399 -76996.3399 0.0000 -4268.7914 -4265.5625 329585.6008 -4268.7914 -4265.5625 LINE MINIMIZER BRACKET: DX 0.000594367 6.60408e-05 DU -0.384088 0.0204548 DUDX -1335.16 -22.6885 123.247 PRESSURE: 3330 -4416.86 -90.2629 -56.6594 -90.2629 -4422.45 -0.609414 -56.6594 -0.609414 -3967.16 GPRESSURE: 3330 -4413.06 -89.3036 -55.4211 -90.9834 -4418.2 3.58571 -56.6172 0.531825 -3965.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 2600.5243 3620.5825 5543.6893 9.3318 -91176.5622 2406.0997 0.0000 0.0000 0.0000 -76996.3347 0.0000 -76996.3347 -76996.3347 0.0000 -4268.8254 -4265.5553 329585.6008 -4268.8254 -4265.5553 LINE MINIMIZER BRACKET: DX 0.000594367 6.60408e-06 DU -0.384088 0.00517184 DUDX -1335.16 -22.6885 -8.09911 PRESSURE: 3331 -4416.83 -90.2502 -56.6287 -90.2502 -4422.39 -0.613582 -56.6287 -0.613582 -3967.15 GPRESSURE: 3331 -4413.07 -89.2949 -55.3983 -90.9804 -4418.19 3.57524 -56.5904 0.514196 -3965.43 ENERGY: 3331 2600.5045 3620.5744 5543.6900 9.3315 -91176.5336 2406.0933 0.0000 0.0000 0.0000 -76996.3399 0.0000 -76996.3399 -76996.3399 0.0000 -4268.7914 -4265.5625 329585.6008 -4268.7914 -4265.5625 LINE MINIMIZER REDUCING GRADIENT FROM 3282.78 TO 3.28278 PRESSURE: 3332 -4419.63 -90.11 -55.7467 -90.11 -4422.8 -2.34599 -55.7467 -2.34599 -3967.59 GPRESSURE: 3332 -4414.99 -88.0608 -54.7495 -89.397 -4416.34 0.827096 -56.4166 -1.52064 -3961.55 ENERGY: 3332 2602.2136 3620.9528 5543.5774 9.3549 -91180.3952 2406.5867 0.0000 0.0000 0.0000 -76997.7098 0.0000 -76997.7098 -76997.7098 0.0000 -4270.0059 -4264.2954 329585.6008 -4270.0059 -4264.2954 PRESSURE: 3333 -4423.46 -90.0006 -54.8866 -90.0006 -4424.05 -3.9981 -54.8866 -3.9981 -3968.8 GPRESSURE: 3333 -4417.26 -86.8673 -54.1254 -87.8508 -4414.66 -1.85982 -56.2669 -3.47985 -3957.81 ENERGY: 3333 2604.7735 3621.5941 5543.4805 9.3965 -91184.3600 2407.1332 0.0000 0.0000 0.0000 -76997.9821 0.0000 -76997.9821 -76997.9821 0.0000 -4272.1008 -4263.2449 329585.6008 -4272.1008 -4263.2449 PRESSURE: 3334 -4433.09 -89.624 -53.157 -89.624 -4428.82 -7.32814 -53.157 -7.32814 -3973.48 GPRESSURE: 3334 -4421.74 -84.3293 -52.8683 -84.5951 -4411.49 -7.30145 -55.9703 -7.47177 -3950.72 ENERGY: 3334 2612.4487 3623.6654 5543.3339 9.5343 -91192.2042 2408.3908 0.0000 0.0000 0.0000 -76994.8311 0.0000 -76994.8311 -76994.8311 0.0000 -4278.4611 -4261.3183 329585.6008 -4278.4611 -4261.3183 LINE MINIMIZER BRACKET: DX 0.0006028 0.0012056 DU -0.272355 3.151 DUDX -1323.53 637.604 4569.53 PRESSURE: 3335 -4422.24 -90.0171 -55.1159 -90.0171 -4423.61 -3.52275 -55.1159 -3.52275 -3968.37 GPRESSURE: 3335 -4416.57 -87.1998 -54.2858 -88.2893 -4415.14 -1.07944 -56.289 -2.91386 -3958.9 ENERGY: 3335 2603.9363 3621.3792 5543.5073 9.3824 -91183.1964 2406.9677 0.0000 0.0000 0.0000 -76998.0235 0.0000 -76998.0235 -76998.0235 0.0000 -4271.4054 -4263.5380 329585.6008 -4271.4054 -4263.5380 LINE MINIMIZER BRACKET: DX 0.0004264 0.0001764 DU -0.31372 0.0413651 DUDX -1323.53 63.5061 637.604 PRESSURE: 3336 -4421.96 -90.0263 -55.1751 -90.0263 -4423.5 -3.42315 -55.1751 -3.42315 -3968.27 GPRESSURE: 3336 -4416.41 -87.2871 -54.3276 -88.3993 -4415.26 -0.905804 -56.2969 -2.79331 -3959.16 ENERGY: 3336 2603.7449 3621.3306 5543.5139 9.3793 -91182.9135 2406.9284 0.0000 0.0000 0.0000 -76998.0164 0.0000 -76998.0164 -76998.0164 0.0000 -4271.2452 -4263.6074 329585.6008 -4271.2452 -4263.6074 LINE MINIMIZER BRACKET: DX 4.264e-05 0.0001764 DU -0.0070716 0.0413651 DUDX -75.2649 63.5061 637.604 PRESSURE: 3337 -4422.19 -90.017 -55.1211 -90.017 -4423.59 -3.51428 -55.1211 -3.51428 -3968.35 GPRESSURE: 3337 -4416.54 -87.2102 -54.2891 -88.303 -4415.15 -1.06084 -56.2868 -2.90271 -3958.93 ENERGY: 3337 2603.9095 3621.3724 5543.5082 9.3820 -91183.1501 2406.9623 0.0000 0.0000 0.0000 -76998.0157 0.0000 -76998.0157 -76998.0157 0.0000 -4271.3746 -4263.5390 329585.6008 -4271.3746 -4263.5390 LINE MINIMIZER BRACKET: DX 5.90342e-06 0.0001764 DU -0.007762 0.0413651 DUDX 44.3115 63.5061 637.604 PRESSURE: 3338 -4422.24 -90.0171 -55.1159 -90.0171 -4423.61 -3.52275 -55.1159 -3.52275 -3968.37 GPRESSURE: 3338 -4416.57 -87.1998 -54.2858 -88.2893 -4415.14 -1.07944 -56.289 -2.91386 -3958.9 ENERGY: 3338 2603.9363 3621.3792 5543.5073 9.3824 -91183.1964 2406.9677 0.0000 0.0000 0.0000 -76998.0235 0.0000 -76998.0235 -76998.0235 0.0000 -4271.4054 -4263.5380 329585.6008 -4271.4054 -4263.5380 LINE MINIMIZER REDUCING GRADIENT FROM 3467.28 TO 3.46728 PRESSURE: 3339 -4415.76 -90.1033 -55.7932 -90.1033 -4418.73 -4.4892 -55.7932 -4.4892 -3968.91 GPRESSURE: 3339 -4415.58 -87.1651 -55.7511 -88.2512 -4413.61 -2.21418 -58.1345 -4.11487 -3961.7 ENERGY: 3339 2602.8878 3621.0869 5543.4033 9.4254 -91183.7717 2407.4995 0.0000 0.0000 0.0000 -76999.4688 0.0000 -76999.4688 -76999.4688 0.0000 -4267.7996 -4263.6301 329585.6008 -4267.7996 -4263.6301 PRESSURE: 3340 -4410.16 -90.2306 -56.3876 -90.2306 -4414.64 -5.36343 -56.3876 -5.36343 -3970.17 GPRESSURE: 3340 -4414.72 -87.1729 -57.1298 -88.2628 -4412.11 -3.26816 -59.9022 -5.24385 -3964.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 2602.6689 3621.0673 5543.3125 9.4802 -91184.3349 2408.0868 0.0000 0.0000 0.0000 -76999.7192 0.0000 -76999.7192 -76999.7192 0.0000 -4264.9860 -4263.7893 329585.6008 -4264.9860 -4263.7893 PRESSURE: 3341 -4401.5 -90.5251 -57.5146 -90.5251 -4408.95 -7.21087 -57.5146 -7.21087 -3975.16 GPRESSURE: 3341 -4413.29 -87.2171 -59.8242 -88.3119 -4409.4 -5.51622 -63.3685 -7.6379 -3970.65 ENERGY: 3341 2604.7259 3621.8467 5543.1707 9.6249 -91185.5447 2409.4340 0.0000 0.0000 0.0000 -76996.7424 0.0000 -76996.7424 -76996.7424 0.0000 -4261.8700 -4264.4486 329585.6008 -4261.8700 -4264.4486 LINE MINIMIZER BRACKET: DX 0.000575049 0.0011501 DU -0.250331 2.97678 DUDX -1452.43 565.731 4619.29 PRESSURE: 3342 -4411.68 -90.1987 -56.2134 -90.1987 -4415.72 -5.13441 -56.2134 -5.13441 -3969.71 GPRESSURE: 3342 -4414.98 -87.1738 -56.734 -88.265 -4412.53 -2.98782 -59.3952 -4.94003 -3963.71 ENERGY: 3342 2602.6466 3621.0452 5543.3368 9.4635 -91184.1800 2407.9152 0.0000 0.0000 0.0000 -76999.7727 0.0000 -76999.7727 -76999.7727 0.0000 -4265.7043 -4263.7408 329585.6008 -4265.7043 -4263.7408 LINE MINIMIZER BRACKET: DX 0.000412559 0.000162491 DU -0.303855 0.0535238 DUDX -1452.43 -4.95565 565.731 PRESSURE: 3343 -4411.53 -90.2033 -56.2253 -90.2033 -4415.6 -5.14574 -56.2253 -5.14574 -3969.77 GPRESSURE: 3343 -4414.96 -87.1753 -56.768 -88.2666 -4412.48 -3.00471 -59.4403 -4.96007 -3963.81 ENERGY: 3343 2602.6458 3621.0464 5543.3343 9.4651 -91184.2004 2407.9321 0.0000 0.0000 0.0000 -76999.7765 0.0000 -76999.7765 -76999.7765 0.0000 -4265.6353 -4263.7510 329585.6008 -4265.6353 -4263.7510 LINE MINIMIZER BRACKET: DX 1.62491e-05 0.000146242 DU -0.00380408 0.0573279 DUDX -4.95565 52.0956 565.731 PRESSURE: 3344 -4411.54 -90.1994 -56.2299 -90.1994 -4415.62 -5.14259 -56.2299 -5.14259 -3969.77 GPRESSURE: 3344 -4414.96 -87.1719 -56.7704 -88.2632 -4412.49 -3.00106 -59.4415 -4.95619 -3963.8 ENERGY: 3344 2602.6459 3621.0463 5543.3346 9.4650 -91184.1997 2407.9304 0.0000 0.0000 0.0000 -76999.7775 0.0000 -76999.7775 -76999.7775 0.0000 -4265.6438 -4263.7516 329585.6008 -4265.6438 -4263.7516 LINE MINIMIZER BRACKET: DX 1.46242e-05 1.62491e-06 DU -0.00477546 0.000971376 DUDX -4.95565 46.3812 52.0956 PRESSURE: 3345 -4411.56 -90.1974 -56.2276 -90.1974 -4415.63 -5.14302 -56.2276 -5.14302 -3969.76 GPRESSURE: 3345 -4414.96 -87.1702 -56.766 -88.2613 -4412.5 -3.00109 -59.4358 -4.95605 -3963.79 ENERGY: 3345 2602.6459 3621.0462 5543.3348 9.4648 -91184.1980 2407.9289 0.0000 0.0000 0.0000 -76999.7773 0.0000 -76999.7773 -76999.7773 0.0000 -4265.6501 -4263.7509 329585.6008 -4265.6501 -4263.7509 LINE MINIMIZER BRACKET: DX 1.46242e-06 1.62491e-06 DU -0.000174571 0.000971376 DUDX 41.2525 46.3812 52.0956 PRESSURE: 3346 -4411.54 -90.1994 -56.2299 -90.1994 -4415.62 -5.14259 -56.2299 -5.14259 -3969.77 GPRESSURE: 3346 -4414.96 -87.1719 -56.7704 -88.2632 -4412.49 -3.00106 -59.4415 -4.95618 -3963.8 ENERGY: 3346 2602.6459 3621.0463 5543.3346 9.4650 -91184.1997 2407.9304 0.0000 0.0000 0.0000 -76999.7775 0.0000 -76999.7775 -76999.7775 0.0000 -4265.6438 -4263.7516 329585.6008 -4265.6438 -4263.7516 LINE MINIMIZER REDUCING GRADIENT FROM 3324.52 TO 3.32452 PRESSURE: 3347 -4406.8 -89.0172 -56.1359 -89.0172 -4409.19 -6.03918 -56.1359 -6.03918 -3960.88 GPRESSURE: 3347 -4414.57 -87.6397 -55.7593 -88.9424 -4411.04 -3.13666 -58.4838 -5.68379 -3960.83 ENERGY: 3347 2600.4594 3620.2730 5543.2960 9.4694 -91183.0747 2408.3645 0.0000 0.0000 0.0000 -77001.2124 0.0000 -77001.2124 -77001.2124 0.0000 -4258.9566 -4262.1452 329585.6008 -4258.9566 -4262.1452 PRESSURE: 3348 -4402.83 -87.8661 -56.0232 -87.8661 -4403.6 -6.96778 -56.0232 -6.96778 -3952.74 GPRESSURE: 3348 -4414.22 -88.1454 -54.7154 -89.6608 -4409.7 -3.31299 -57.4971 -6.45292 -3957.96 ENERGY: 3348 2598.9727 3619.7340 5543.2677 9.4841 -91181.9776 2408.8469 0.0000 0.0000 0.0000 -77001.6721 0.0000 -77001.6721 -77001.6721 0.0000 -4253.0562 -4260.6263 329585.6008 -4253.0562 -4260.6263 PRESSURE: 3349 -4397.41 -85.4909 -55.8219 -85.4909 -4394.56 -8.83518 -55.8219 -8.83518 -3938.63 GPRESSURE: 3349 -4413.84 -89.1041 -52.6244 -91.0381 -4406.99 -3.71277 -55.5276 -8.03218 -3952.48 ENERGY: 3349 2598.1052 3619.3582 5543.2421 9.5442 -91179.8000 2409.9629 0.0000 0.0000 0.0000 -76999.5875 0.0000 -76999.5875 -76999.5875 0.0000 -4243.5303 -4257.7675 329585.6008 -4243.5303 -4257.7675 LINE MINIMIZER BRACKET: DX 0.000584273 0.00116855 DU -0.459726 2.08469 DUDX -1651.56 25.3969 3394.44 PRESSURE: 3350 -4403.19 -88.0014 -56.043 -88.0014 -4404.12 -6.88469 -56.043 -6.88469 -3953.51 GPRESSURE: 3350 -4414.25 -88.1143 -54.8285 -89.6096 -4409.83 -3.30396 -57.6061 -6.38639 -3958.23 TIMING: 3350 CPU: 33.1401, 0.00953992/step Wall: 33.1401, 0.00953994/step, 0.00172249 hours remaining, 3658.347656 MB of memory 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 2599.0899 3619.7774 5543.2701 9.4822 -91182.0825 2408.7964 0.0000 0.0000 0.0000 -77001.6666 0.0000 -77001.6666 -77001.6666 0.0000 -4253.6067 -4260.7697 329585.6008 -4253.6067 -4260.7697 LINE MINIMIZER BRACKET: DX 5.84273e-05 0.00116855 DU -0.005557 2.08469 DUDX -142.471 25.3969 3394.44 PRESSURE: 3351 -4402.86 -87.8808 -56.0275 -87.8808 -4403.65 -6.95973 -56.0275 -6.95973 -3952.82 GPRESSURE: 3351 -4414.22 -88.1424 -54.7299 -89.6557 -4409.71 -3.31229 -57.5111 -6.44646 -3957.98 ENERGY: 3351 2598.9848 3619.7385 5543.2680 9.4839 -91181.9844 2408.8415 0.0000 0.0000 0.0000 -77001.6678 0.0000 -77001.6678 -77001.6678 0.0000 -4253.1088 -4260.6363 329585.6008 -4253.1088 -4260.6363 LINE MINIMIZER BRACKET: DX 6.15681e-06 0.00116855 DU -0.00436177 2.08469 DUDX 7.67671 25.3969 3394.44 PRESSURE: 3352 -4402.83 -87.8661 -56.0232 -87.8661 -4403.6 -6.96778 -56.0232 -6.96778 -3952.74 GPRESSURE: 3352 -4414.22 -88.1454 -54.7154 -89.6608 -4409.7 -3.31298 -57.4971 -6.45292 -3957.96 ENERGY: 3352 2598.9727 3619.7340 5543.2677 9.4841 -91181.9776 2408.8469 0.0000 0.0000 0.0000 -77001.6721 0.0000 -77001.6721 -77001.6721 0.0000 -4253.0562 -4260.6263 329585.6008 -4253.0562 -4260.6263 LINE MINIMIZER REDUCING GRADIENT FROM 3201.26 TO 3.20126 PRESSURE: 3353 -4406.23 -87.7509 -55.6924 -87.7509 -4406.16 -6.82831 -55.6924 -6.82831 -3952.89 GPRESSURE: 3353 -4414.21 -89.2438 -52.128 -90.6436 -4410.6 -4.54208 -55.191 -8.27704 -3954.9 ENERGY: 3353 2599.7170 3619.3807 5543.2574 9.4507 -91184.0042 2409.1929 0.0000 0.0000 0.0000 -77003.0055 0.0000 -77003.0055 -77003.0055 0.0000 -4255.0945 -4259.9045 329585.6008 -4255.0945 -4259.9045 PRESSURE: 3354 -4410.34 -87.6726 -55.4016 -87.6726 -4409.53 -6.62319 -55.4016 -6.62319 -3953.82 GPRESSURE: 3354 -4414.24 -90.3644 -49.5672 -91.6439 -4411.65 -5.71221 -52.9176 -10.0431 -3952.02 ENERGY: 3354 2601.1651 3619.2729 5543.2604 9.4383 -91186.0643 2409.5850 0.0000 0.0000 0.0000 -77003.3425 0.0000 -77003.3425 -77003.3425 0.0000 -4257.8992 -4259.3018 329585.6008 -4257.8992 -4259.3018 PRESSURE: 3355 -4420.98 -87.5239 -54.5964 -87.5239 -4418.7 -6.17044 -54.5964 -6.17044 -3957.94 GPRESSURE: 3355 -4414.62 -92.5851 -44.1921 -93.6268 -4414.2 -8.03304 -48.1082 -13.5433 -3946.69 ENERGY: 3355 2606.1768 3619.7943 5543.3064 9.4766 -91190.3475 2410.5133 0.0000 0.0000 0.0000 -77001.0801 0.0000 -77001.0801 -77001.0801 0.0000 -4265.8760 -4258.5030 329585.6008 -4265.8760 -4258.5030 LINE MINIMIZER BRACKET: DX 0.000590389 0.00118078 DU -0.337025 2.2624 DUDX -1500.61 203.096 3626.68 PRESSURE: 3356 -4409.77 -87.6901 -55.4526 -87.6901 -4409.06 -6.65075 -55.4526 -6.65075 -3953.66 GPRESSURE: 3356 -4414.24 -90.2272 -49.918 -91.5214 -4411.52 -5.55973 -53.231 -9.81056 -3952.39 ENERGY: 3356 2600.9350 3619.2731 5543.2592 9.4387 -91185.7983 2409.5309 0.0000 0.0000 0.0000 -77003.3614 0.0000 -77003.3614 -77003.3614 0.0000 -4257.4949 -4259.3821 329585.6008 -4257.4949 -4259.3821 LINE MINIMIZER BRACKET: DX 0.000512926 7.74635e-05 DU -0.35589 0.0188647 DUDX -1500.61 -20.6923 203.096 PRESSURE: 3357 -4409.84 -87.6861 -55.4443 -87.6861 -4409.11 -6.64715 -55.4443 -6.64715 -3953.68 GPRESSURE: 3357 -4414.25 -90.2398 -49.8796 -91.5309 -4411.53 -5.57445 -53.1961 -9.83259 -3952.36 ENERGY: 3357 2600.9575 3619.2729 5543.2593 9.4387 -91185.8302 2409.5363 0.0000 0.0000 0.0000 -77003.3656 0.0000 -77003.3656 -77003.3656 0.0000 -4257.5410 -4259.3801 329585.6008 -4257.5410 -4259.3801 LINE MINIMIZER BRACKET: DX 7.74635e-06 6.97171e-05 DU -0.00422533 0.02309 DUDX -20.6923 1.6664 203.096 LINE MINIMIZER REDUCING GRADIENT FROM 3187.45 TO 3.18745 PRESSURE: 3358 -4417.43 -88.3688 -56.2771 -88.3688 -4417.64 -5.96239 -56.2771 -5.96239 -3963.04 GPRESSURE: 3358 -4416.34 -91.6039 -50.9428 -92.899 -4414.94 -5.78788 -54.4787 -10.7064 -3955.23 ENERGY: 3358 2602.5305 3619.5563 5543.1664 9.4185 -91189.2445 2409.8553 0.0000 0.0000 0.0000 -77004.7176 0.0000 -77004.7176 -77004.7176 0.0000 -4266.0345 -4262.1686 329585.6008 -4266.0345 -4262.1686 PRESSURE: 3359 -4425.81 -89.0176 -57.0533 -89.0176 -4426.97 -5.24056 -57.0533 -5.24056 -3972.98 GPRESSURE: 3359 -4418.53 -92.9246 -51.9436 -94.22 -4418.5 -5.98154 -55.6918 -11.5481 -3958.1 ENERGY: 3359 2604.8847 3620.0773 5543.0858 9.4107 -91192.6645 2410.2194 0.0000 0.0000 0.0000 -77004.9865 0.0000 -77004.9865 -77004.9865 0.0000 -4275.2536 -4265.0411 329585.6008 -4275.2536 -4265.0411 PRESSURE: 3360 -4445.06 -90.4815 -58.6888 -90.4815 -4447.81 -3.88906 -58.6888 -3.88906 -3994.99 GPRESSURE: 3360 -4423.35 -95.7264 -53.9987 -97.0054 -4425.83 -6.50588 -58.2038 -13.3777 -3964.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 2611.9422 3621.8322 5542.9618 9.4326 -91199.5967 2411.0891 0.0000 0.0000 0.0000 -77002.3389 0.0000 -77002.3389 -77002.3389 0.0000 -4295.9507 -4271.1187 329585.6008 -4295.9507 -4271.1187 LINE MINIMIZER BRACKET: DX 0.000587117 0.00117423 DU -0.268983 2.64763 DUDX -1383.75 424.311 4057.92 PRESSURE: 3361 -4423.74 -88.8382 -56.8366 -88.8382 -4424.65 -5.42135 -56.8366 -5.42135 -3970.52 GPRESSURE: 3361 -4418.01 -92.5846 -51.6741 -93.8782 -4417.62 -5.94144 -55.3686 -11.3515 -3957.39 ENERGY: 3361 2604.2473 3619.9304 5543.1041 9.4114 -91191.8388 2410.1277 0.0000 0.0000 0.0000 -77005.0179 0.0000 -77005.0179 -77005.0179 0.0000 -4272.9675 -4264.3397 329585.6008 -4272.9675 -4264.3397 LINE MINIMIZER BRACKET: DX 0.000445965 0.000141152 DU -0.300386 0.0314032 DUDX -1383.75 -10.8124 424.311 PRESSURE: 3362 -4423.95 -88.8496 -56.8648 -88.8496 -4424.88 -5.39056 -56.8648 -5.39056 -3970.77 GPRESSURE: 3362 -4418.06 -92.6125 -51.7079 -93.9063 -4417.71 -5.9329 -55.4075 -11.3587 -3957.47 ENERGY: 3362 2604.3090 3619.9445 5543.1022 9.4113 -91191.9257 2410.1367 0.0000 0.0000 0.0000 -77005.0219 0.0000 -77005.0219 -77005.0219 0.0000 -4273.1993 -4264.4148 329585.6008 -4273.1993 -4264.4148 LINE MINIMIZER BRACKET: DX 1.41152e-05 0.000127037 DU -0.00400163 0.0354049 DUDX -10.8124 32.6988 424.311 PRESSURE: 3363 -4423.93 -88.8491 -56.8593 -88.8491 -4424.86 -5.39519 -56.8593 -5.39519 -3970.75 GPRESSURE: 3363 -4418.06 -92.6102 -51.7018 -93.9043 -4417.71 -5.93517 -55.4009 -11.3595 -3957.47 ENERGY: 3363 2604.3029 3619.9431 5543.1024 9.4113 -91191.9198 2410.1358 0.0000 0.0000 0.0000 -77005.0243 0.0000 -77005.0243 -77005.0243 0.0000 -4273.1793 -4264.4106 329585.6008 -4273.1793 -4264.4106 LINE MINIMIZER BRACKET: DX 1.27037e-05 1.41152e-06 DU -0.006401 0.00239937 DUDX -10.8124 28.341 32.6988 PRESSURE: 3364 -4423.91 -88.8478 -56.8574 -88.8478 -4424.84 -5.39671 -56.8574 -5.39671 -3970.73 GPRESSURE: 3364 -4418.05 -92.6074 -51.6996 -93.9015 -4417.7 -5.93469 -55.3981 -11.3576 -3957.46 ENERGY: 3364 2604.2973 3619.9418 5543.1026 9.4113 -91191.9121 2410.1350 0.0000 0.0000 0.0000 -77005.0241 0.0000 -77005.0241 -77005.0241 0.0000 -4273.1586 -4264.4040 329585.6008 -4273.1586 -4264.4040 LINE MINIMIZER BRACKET: DX 1.27037e-06 1.41152e-06 DU -0.000209229 0.00239937 DUDX 24.4265 28.341 32.6988 PRESSURE: 3365 -4423.93 -88.8491 -56.8593 -88.8491 -4424.86 -5.39519 -56.8593 -5.39519 -3970.75 GPRESSURE: 3365 -4418.06 -92.6102 -51.7018 -93.9043 -4417.71 -5.93516 -55.4009 -11.3595 -3957.47 ENERGY: 3365 2604.3029 3619.9431 5543.1024 9.4113 -91191.9198 2410.1358 0.0000 0.0000 0.0000 -77005.0244 0.0000 -77005.0244 -77005.0244 0.0000 -4273.1793 -4264.4106 329585.6008 -4273.1793 -4264.4106 LINE MINIMIZER REDUCING GRADIENT FROM 3649.3 TO 3.6493 PRESSURE: 3366 -4425.97 -86.1155 -55.0817 -86.1155 -4424.67 -5.56502 -55.0817 -5.56502 -3967.68 GPRESSURE: 3366 -4419.37 -89.9629 -51.8514 -91.6889 -4415.92 -5.11825 -55.6744 -10.8219 -3954.86 ENERGY: 3366 2604.0894 3619.7752 5543.0119 9.3791 -91193.1165 2410.3975 0.0000 0.0000 0.0000 -77006.4634 0.0000 -77006.4634 -77006.4634 0.0000 -4272.7715 -4263.3854 329585.6008 -4272.7715 -4263.3854 PRESSURE: 3367 -4428.98 -83.3886 -53.2844 -83.3886 -4425.32 -5.68231 -53.2844 -5.68231 -3965.38 GPRESSURE: 3367 -4420.87 -87.2961 -51.9727 -89.4567 -4414.23 -4.26845 -55.9228 -10.2554 -3952.36 ENERGY: 3367 2604.6608 3619.8396 5542.9330 9.3540 -91194.3680 2410.7138 0.0000 0.0000 0.0000 -77006.8668 0.0000 -77006.8668 -77006.8668 0.0000 -4273.2267 -4262.4853 329585.6008 -4273.2267 -4262.4853 PRESSURE: 3368 -4437.43 -78.0788 -49.5612 -78.0788 -4429.13 -5.96159 -49.5612 -5.96159 -3963.21 GPRESSURE: 3368 -4423.93 -82.0257 -52.0787 -85.0716 -4411.11 -2.66818 -56.2899 -9.22681 -3947.79 ENERGY: 3368 2608.1691 3620.6652 5542.8099 9.3253 -91196.9229 2411.5194 0.0000 0.0000 0.0000 -77004.4339 0.0000 -77004.4339 -77004.4339 0.0000 -4276.5881 -4260.9427 329585.6008 -4276.5881 -4260.9427 LINE MINIMIZER BRACKET: DX 0.000541582 0.00108316 DU -0.403437 2.43286 DUDX -1705.28 246.362 4181.66 PRESSURE: 3369 -4428.56 -83.7381 -53.5111 -83.7381 -4425.19 -5.66041 -53.5111 -5.66041 -3965.62 GPRESSURE: 3369 -4420.68 -87.6389 -51.9615 -89.7449 -4414.43 -4.36787 -55.895 -10.319 -3952.66 ENERGY: 3369 2604.5470 3619.8190 5542.9421 9.3568 -91194.2091 2410.6715 0.0000 0.0000 0.0000 -77006.8727 0.0000 -77006.8727 -77006.8727 0.0000 -4273.1227 -4262.5895 329585.6008 -4273.1227 -4262.5895 LINE MINIMIZER BRACKET: DX 0.000474283 6.7299e-05 DU -0.409345 0.00590774 DUDX -1705.28 3.22239 246.362 LINE MINIMIZER REDUCING GRADIENT FROM 3732.46 TO 3.73246 PRESSURE: 3370 -4422.77 -84.6679 -52.8008 -84.6679 -4419.68 -7.14091 -52.8008 -7.14091 -3956.08 GPRESSURE: 3370 -4419.74 -87.2317 -51.629 -89.7321 -4412.84 -4.48049 -55.5497 -10.1238 -3948.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 2602.3808 3619.2641 5542.8829 9.3165 -91193.1868 2410.9861 0.0000 0.0000 0.0000 -77008.3564 0.0000 -77008.3564 -77008.3564 0.0000 -4266.1782 -4260.4343 329585.6008 -4266.1782 -4260.4343 PRESSURE: 3371 -4417.88 -85.6734 -52.1151 -85.6734 -4415.17 -8.57375 -52.1151 -8.57375 -3947.42 GPRESSURE: 3371 -4418.9 -86.8642 -51.3068 -89.7626 -4411.48 -4.56526 -55.225 -9.91037 -3944.98 ENERGY: 3371 2600.8417 3618.9408 5542.8365 9.2918 -91192.2795 2411.3619 0.0000 0.0000 0.0000 -77009.0069 0.0000 -77009.0069 -77009.0069 0.0000 -4260.1557 -4258.4537 329585.6008 -4260.1557 -4258.4537 PRESSURE: 3372 -4410.74 -87.7797 -50.6886 -87.7797 -4408.54 -11.4124 -50.6886 -11.4124 -3932.22 GPRESSURE: 3372 -4417.48 -86.1514 -50.5868 -89.8391 -4408.87 -4.78851 -54.5041 -9.51703 -3937.57 ENERGY: 3372 2599.6535 3618.9881 5542.7819 9.2888 -91190.4978 2412.3076 0.0000 0.0000 0.0000 -77007.4780 0.0000 -77007.4780 -77007.4780 0.0000 -4250.5016 -4254.6385 329585.6008 -4250.5016 -4254.6385 LINE MINIMIZER BRACKET: DX 0.000534519 0.00106904 DU -0.650495 1.52894 DUDX -2032.81 -326.079 3119.07 PRESSURE: 3373 -4417.01 -85.8583 -51.9705 -85.8583 -4414.35 -8.85022 -51.9705 -8.85022 -3945.78 GPRESSURE: 3373 -4418.75 -86.7727 -51.2343 -89.7488 -4411.19 -4.57614 -55.1498 -9.85993 -3944.25 ENERGY: 3373 2600.6093 3618.9039 5542.8287 9.2887 -91192.0997 2411.4446 0.0000 0.0000 0.0000 -77009.0245 0.0000 -77009.0245 -77009.0245 0.0000 -4259.0474 -4258.0645 329585.6008 -4259.0474 -4258.0645 LINE MINIMIZER BRACKET: DX 0.000106904 0.000962134 DU -0.0176088 1.54655 DUDX -326.079 16.431 3119.07 PRESSURE: 3374 -4417.1 -85.8296 -51.9923 -85.8296 -4414.44 -8.8205 -51.9923 -8.8205 -3945.96 GPRESSURE: 3374 -4418.77 -86.772 -51.2496 -89.7403 -4411.23 -4.57322 -55.1649 -9.86264 -3944.33 ENERGY: 3374 2600.6314 3618.9071 5542.8295 9.2890 -91192.1229 2411.4362 0.0000 0.0000 0.0000 -77009.0297 0.0000 -77009.0297 -77009.0297 0.0000 -4259.1629 -4258.1097 329585.6008 -4259.1629 -4258.1097 LINE MINIMIZER BRACKET: DX 9.62134e-05 1.06904e-05 DU -0.0228013 0.00519247 DUDX -326.079 -17.762 16.431 PRESSURE: 3375 -4417.09 -85.8314 -51.9906 -85.8314 -4414.43 -8.82311 -51.9906 -8.82311 -3945.94 GPRESSURE: 3375 -4418.77 -86.7709 -51.2487 -89.7401 -4411.23 -4.57321 -55.164 -9.86194 -3944.32 ENERGY: 3375 2600.6292 3618.9068 5542.8294 9.2890 -91192.1210 2411.4370 0.0000 0.0000 0.0000 -77009.0296 0.0000 -77009.0296 -77009.0296 0.0000 -4259.1518 -4258.1057 329585.6008 -4259.1518 -4258.1057 LINE MINIMIZER BRACKET: DX 9.62134e-05 1.06904e-06 DU -0.0228013 0.000100213 DUDX -326.079 -17.762 -14.3305 PRESSURE: 3376 -4417.1 -85.8296 -51.9923 -85.8296 -4414.44 -8.8205 -51.9923 -8.8205 -3945.96 GPRESSURE: 3376 -4418.77 -86.772 -51.2496 -89.7403 -4411.23 -4.57322 -55.1649 -9.86264 -3944.33 ENERGY: 3376 2600.6314 3618.9071 5542.8295 9.2890 -91192.1229 2411.4362 0.0000 0.0000 0.0000 -77009.0297 0.0000 -77009.0297 -77009.0297 0.0000 -4259.1629 -4258.1097 329585.6008 -4259.1629 -4258.1097 LINE MINIMIZER REDUCING GRADIENT FROM 3242.02 TO 3.24202 PRESSURE: 3377 -4415.99 -86.0916 -52.0863 -86.0916 -4411.22 -9.27049 -52.0863 -9.27049 -3947.3 GPRESSURE: 3377 -4419.27 -85.6172 -50.1756 -88.75 -4409.19 -5.43796 -53.6029 -10.2342 -3945.97 ENERGY: 3377 2600.2548 3619.2670 5542.7208 9.3001 -91193.7123 2411.8350 0.0000 0.0000 0.0000 -77010.3347 0.0000 -77010.3347 -77010.3347 0.0000 -4258.1703 -4258.1406 329585.6008 -4258.1703 -4258.1406 PRESSURE: 3378 -4415.58 -86.3482 -52.2389 -86.3482 -4408.73 -9.68863 -52.2389 -9.68863 -3949.5 GPRESSURE: 3378 -4419.75 -84.4446 -49.157 -87.7551 -4407.22 -6.29613 -52.1006 -10.6028 -3947.85 ENERGY: 3378 2600.6307 3619.8536 5542.6249 9.3269 -91195.3454 2412.2884 0.0000 0.0000 0.0000 -77010.6209 0.0000 -77010.6209 -77010.6209 0.0000 -4257.9363 -4258.2729 329585.6008 -4257.9363 -4258.2729 PRESSURE: 3379 -4417.53 -86.8406 -52.4429 -86.8406 -4406.12 -10.4669 -52.4429 -10.4669 -3956.08 GPRESSURE: 3379 -4421.39 -82.0214 -46.9952 -85.6903 -4403.6 -8.03996 -48.9866 -11.3679 -3952.05 ENERGY: 3379 2603.6440 3621.7080 5542.4715 9.4282 -91198.8901 2413.3689 0.0000 0.0000 0.0000 -77008.2695 0.0000 -77008.2695 -77008.2695 0.0000 -4259.9082 -4259.0140 329585.6008 -4259.9082 -4259.0140 LINE MINIMIZER BRACKET: DX 0.000569645 0.00113929 DU -0.286189 2.35132 DUDX -1436.67 374.238 4020.68 PRESSURE: 3380 -4415.6 -86.2945 -52.2023 -86.2945 -4409.18 -9.61003 -52.2023 -9.61003 -3948.97 GPRESSURE: 3380 -4419.64 -84.698 -49.3716 -87.9673 -4407.61 -6.11904 -52.4176 -10.5327 -3947.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 2600.4873 3619.7093 5542.6443 9.3199 -91194.9864 2412.1869 0.0000 0.0000 0.0000 -77010.6387 0.0000 -77010.6387 -77010.6387 0.0000 -4257.9148 -4258.2276 329585.6008 -4257.9148 -4258.2276 LINE MINIMIZER BRACKET: DX 0.000448054 0.000121591 DU -0.304049 0.0178603 DUDX -1436.67 -12.9361 374.238 PRESSURE: 3381 -4415.59 -86.2916 -52.2072 -86.2916 -4409.13 -9.6185 -52.2072 -9.6185 -3949.04 GPRESSURE: 3381 -4419.65 -84.6644 -49.3506 -87.9377 -4407.57 -6.13696 -52.3866 -10.5398 -3947.5 ENERGY: 3381 2600.5001 3619.7233 5542.6423 9.3206 -91195.0266 2412.1970 0.0000 0.0000 0.0000 -77010.6434 0.0000 -77010.6434 -77010.6434 0.0000 -4257.9205 -4258.2375 329585.6008 -4257.9205 -4258.2375 LINE MINIMIZER BRACKET: DX 1.21591e-05 0.000109432 DU -0.00466918 0.0225295 DUDX -12.9361 25.7632 374.238 PRESSURE: 3382 -4415.6 -86.2925 -52.2086 -86.2925 -4409.14 -9.6196 -52.2086 -9.6196 -3949.03 GPRESSURE: 3382 -4419.65 -84.6683 -49.3547 -87.9414 -4407.57 -6.13744 -52.3916 -10.5409 -3947.49 ENERGY: 3382 2600.4988 3619.7219 5542.6425 9.3205 -91195.0234 2412.1959 0.0000 0.0000 0.0000 -77010.6438 0.0000 -77010.6438 -77010.6438 0.0000 -4257.9210 -4258.2375 329585.6008 -4257.9210 -4258.2375 LINE MINIMIZER BRACKET: DX 1.09432e-05 1.21591e-06 DU -0.005055 0.000385823 DUDX -12.9361 21.888 25.7632 PRESSURE: 3383 -4415.6 -86.293 -52.2102 -86.293 -4409.13 -9.61587 -52.2102 -9.61587 -3949.02 GPRESSURE: 3383 -4419.65 -84.6715 -49.3586 -87.9444 -4407.57 -6.1328 -52.3964 -10.5373 -3947.48 ENERGY: 3383 2600.4976 3619.7206 5542.6427 9.3204 -91195.0174 2412.1950 0.0000 0.0000 0.0000 -77010.6410 0.0000 -77010.6410 -77010.6410 0.0000 -4257.9175 -4258.2337 329585.6008 -4257.9175 -4258.2337 LINE MINIMIZER BRACKET: DX 1.09432e-06 1.21591e-06 DU -0.0028146 0.000385823 DUDX 18.4011 21.888 25.7632 PRESSURE: 3384 -4415.6 -86.2925 -52.2086 -86.2925 -4409.14 -9.6196 -52.2086 -9.6196 -3949.03 GPRESSURE: 3384 -4419.65 -84.6683 -49.3547 -87.9414 -4407.57 -6.13743 -52.3916 -10.5409 -3947.49 ENERGY: 3384 2600.4988 3619.7219 5542.6425 9.3205 -91195.0234 2412.1959 0.0000 0.0000 0.0000 -77010.6438 0.0000 -77010.6438 -77010.6438 0.0000 -4257.9210 -4258.2375 329585.6008 -4257.9210 -4258.2375 LINE MINIMIZER REDUCING GRADIENT FROM 3296.5 TO 3.2965 PRESSURE: 3385 -4417.48 -84.8166 -53.0905 -84.8166 -4412.03 -8.59793 -53.0905 -8.59793 -3947.38 GPRESSURE: 3385 -4418.86 -82.7597 -49.9026 -86.3925 -4408.3 -6.15216 -52.6359 -10.1997 -3943.72 ENERGY: 3385 2601.7744 3620.3959 5542.6140 9.3173 -91198.8370 2412.7474 0.0000 0.0000 0.0000 -77011.9880 0.0000 -77011.9880 -77011.9880 0.0000 -4258.9628 -4256.9631 329585.6008 -4258.9628 -4256.9631 PRESSURE: 3386 -4420.19 -83.3529 -53.9807 -83.3529 -4415.84 -7.58952 -53.9807 -7.58952 -3946.5 GPRESSURE: 3386 -4418.21 -80.844 -50.462 -84.8308 -4409.28 -6.20328 -52.8958 -9.89036 -3940.15 ENERGY: 3386 2603.8060 3621.2898 5542.5948 9.3226 -91202.7601 2413.3557 0.0000 0.0000 0.0000 -77012.3913 0.0000 -77012.3913 -77012.3913 0.0000 -4260.8433 -4255.8782 329585.6008 -4260.8433 -4255.8782 PRESSURE: 3387 -4427.83 -80.4716 -55.7131 -80.4716 -4425.3 -5.52118 -55.7131 -5.52118 -3946.49 GPRESSURE: 3387 -4416.99 -77.0265 -51.5185 -81.7151 -4411.08 -6.31447 -53.3771 -9.28713 -3932.99 ENERGY: 3387 2610.1435 3623.7365 5542.5838 9.3590 -91210.4454 2414.7538 0.0000 0.0000 0.0000 -77009.8687 0.0000 -77009.8687 -77009.8687 0.0000 -4266.5396 -4253.6879 329585.6008 -4266.5396 -4253.6879 LINE MINIMIZER BRACKET: DX 0.000555089 0.00111018 DU -0.403227 2.52256 DUDX -1468.59 366.033 4064.57 PRESSURE: 3388 -4419.7 -83.6195 -53.8343 -83.6195 -4415.11 -7.75192 -53.8343 -7.75192 -3946.58 GPRESSURE: 3388 -4418.34 -81.1865 -50.3728 -85.115 -4409.07 -6.18666 -52.8553 -9.93385 -3940.72 ENERGY: 3388 2603.4128 3621.1247 5542.5974 9.3211 -91202.0916 2413.2497 0.0000 0.0000 0.0000 -77012.3859 0.0000 -77012.3859 -77012.3859 0.0000 -4260.4657 -4256.0423 329585.6008 -4260.4657 -4256.0423 LINE MINIMIZER BRACKET: DX 9.2993e-05 0.00111018 DU -0.00537975 2.52256 DUDX 58.1404 366.033 4064.57 PRESSURE: 3389 -4420.19 -83.3529 -53.9807 -83.3529 -4415.84 -7.58952 -53.9807 -7.58952 -3946.5 GPRESSURE: 3389 -4418.21 -80.844 -50.462 -84.8308 -4409.28 -6.20328 -52.8958 -9.89036 -3940.15 ENERGY: 3389 2603.8060 3621.2898 5542.5948 9.3226 -91202.7601 2413.3557 0.0000 0.0000 0.0000 -77012.3913 0.0000 -77012.3913 -77012.3913 0.0000 -4260.8433 -4255.8782 329585.6008 -4260.8433 -4255.8782 LINE MINIMIZER REDUCING GRADIENT FROM 3892.62 TO 3.89262 PRESSURE: 3390 -4419.91 -84.1606 -53.9742 -84.1606 -4420.33 -7.94427 -53.9742 -7.94427 -3946.48 GPRESSURE: 3390 -4416.65 -81.5578 -51.6633 -85.4909 -4413.47 -7.0332 -53.8481 -10.7601 -3938.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 2603.8238 3621.8185 5542.5956 9.3055 -91205.5425 2414.1164 0.0000 0.0000 0.0000 -77013.8826 0.0000 -77013.8826 -77013.8826 0.0000 -4262.2422 -4256.2632 329585.6008 -4262.2422 -4256.2632 PRESSURE: 3391 -4420.46 -85.006 -54.0168 -85.006 -4425.62 -8.20707 -54.0168 -8.20707 -3947.14 GPRESSURE: 3391 -4414.99 -82.288 -52.9129 -86.1842 -4417.61 -7.80073 -54.8474 -11.5691 -3937.11 ENERGY: 3391 2604.4510 3622.5516 5542.6060 9.2952 -91208.2443 2414.9569 0.0000 0.0000 0.0000 -77014.3836 0.0000 -77014.3836 -77014.3836 0.0000 -4264.4071 -4256.5707 329585.6008 -4264.4071 -4256.5707 PRESSURE: 3392 -4424.8 -86.706 -53.9582 -86.706 -4439.2 -8.84867 -53.9582 -8.84867 -3951.24 GPRESSURE: 3392 -4412.11 -83.7137 -55.2677 -87.5444 -4426.32 -9.54668 -56.7225 -13.4064 -3934.54 ENERGY: 3392 2607.5552 3624.6299 5542.6549 9.2948 -91214.0222 2416.8962 0.0000 0.0000 0.0000 -77012.9912 0.0000 -77012.9912 -77012.9912 0.0000 -4271.7468 -4257.6574 329585.6008 -4271.7468 -4257.6574 LINE MINIMIZER BRACKET: DX 0.00048135 0.0009627 DU -0.501018 1.39245 DUDX -2106.97 -301.936 3385.15 PRESSURE: 3393 -4420.75 -85.1775 -54.0211 -85.1775 -4426.79 -8.28012 -54.0211 -8.28012 -3947.41 GPRESSURE: 3393 -4414.73 -82.4357 -53.1581 -86.323 -4418.44 -7.98059 -55.0449 -11.7554 -3936.85 ENERGY: 3393 2604.6500 3622.7227 5542.6092 9.2940 -91208.8198 2415.1350 0.0000 0.0000 0.0000 -77014.4090 0.0000 -77014.4090 -77014.4090 0.0000 -4264.9843 -4256.6739 329585.6008 -4264.9843 -4256.6739 LINE MINIMIZER BRACKET: DX 9.627e-05 0.00086643 DU -0.0254094 1.41786 DUDX -301.936 61.7747 3385.15 PRESSURE: 3394 -4420.7 -85.1615 -54.0354 -85.1615 -4426.67 -8.27941 -54.0354 -8.27941 -3947.38 GPRESSURE: 3394 -4414.73 -82.4225 -53.1482 -86.3101 -4418.36 -7.96907 -55.0399 -11.7438 -3936.88 ENERGY: 3394 2604.6290 3622.7052 5542.6088 9.2941 -91208.7571 2415.1170 0.0000 0.0000 0.0000 -77014.4030 0.0000 -77014.4030 -77014.4030 0.0000 -4264.9189 -4256.6577 329585.6008 -4264.9189 -4256.6577 LINE MINIMIZER BRACKET: DX 9.627e-06 0.00086643 DU -0.00605141 1.41786 DUDX 25.407 61.7747 3385.15 PRESSURE: 3395 -4420.75 -85.1775 -54.0211 -85.1775 -4426.79 -8.28012 -54.0211 -8.28012 -3947.41 GPRESSURE: 3395 -4414.73 -82.4357 -53.1581 -86.3231 -4418.44 -7.98059 -55.0449 -11.7554 -3936.85 ENERGY: 3395 2604.6500 3622.7227 5542.6092 9.2940 -91208.8198 2415.1350 0.0000 0.0000 0.0000 -77014.4090 0.0000 -77014.4090 -77014.4090 0.0000 -4264.9843 -4256.6739 329585.6008 -4264.9843 -4256.6739 LINE MINIMIZER REDUCING GRADIENT FROM 3452.82 TO 3.45282 PRESSURE: 3396 -4413.67 -84.4554 -52.0236 -84.4554 -4416.38 -9.39685 -52.0236 -9.39685 -3943 GPRESSURE: 3396 -4414.07 -81.5637 -51.7669 -84.8274 -4414.42 -9.03249 -53.7201 -12.9821 -3937.83 ENERGY: 3396 2602.2686 3621.9750 5542.5682 9.2835 -91207.3970 2415.5756 0.0000 0.0000 0.0000 -77015.7261 0.0000 -77015.7261 -77015.7261 0.0000 -4257.6835 -4255.4410 329585.6008 -4257.6835 -4255.4410 PRESSURE: 3397 -4407.5 -83.7021 -49.9666 -83.7021 -4406.92 -10.5317 -49.9666 -10.5317 -3939.4 GPRESSURE: 3397 -4413.57 -80.6383 -50.3278 -83.2906 -4410.66 -10.1271 -52.3524 -14.251 -3939 ENERGY: 3397 2600.6567 3621.4354 5542.5385 9.2839 -91206.1039 2416.0837 0.0000 0.0000 0.0000 -77016.1056 0.0000 -77016.1056 -77016.1056 0.0000 -4251.2722 -4254.4085 329585.6008 -4251.2722 -4254.4085 PRESSURE: 3398 -4397.58 -82.407 -46.0076 -82.407 -4389.96 -12.601 -46.0076 -12.601 -3934.26 GPRESSURE: 3398 -4412.72 -78.9563 -47.634 -80.3857 -4402.99 -12.1775 -49.8151 -16.6659 -3941.59 ENERGY: 3398 2599.7479 3620.9816 5542.5134 9.3175 -91203.4697 2417.3165 0.0000 0.0000 0.0000 -77013.5927 0.0000 -77013.5927 -77013.5927 0.0000 -4240.5978 -4252.4338 329585.6008 -4240.5978 -4252.4338 LINE MINIMIZER BRACKET: DX 0.000535583 0.00107117 DU -0.379548 2.51291 DUDX -1528.04 406.644 4319.17 PRESSURE: 3399 -4408.59 -83.8571 -50.3126 -83.8571 -4408.6 -10.3318 -50.3126 -10.3318 -3940.06 GPRESSURE: 3399 -4413.68 -80.8253 -50.5594 -83.5905 -4411.35 -9.93229 -52.5703 -14.0224 -3938.83 ENERGY: 3399 2600.8931 3621.5182 5542.5431 9.2830 -91206.3631 2415.9859 0.0000 0.0000 0.0000 -77016.1397 0.0000 -77016.1397 -77016.1397 0.0000 -4252.4137 -4254.6197 329585.6008 -4252.4137 -4254.6197 LINE MINIMIZER BRACKET: DX 0.000437945 9.76374e-05 DU -0.413663 0.0341148 DUDX -1528.04 53.0639 406.644 PRESSURE: 3400 -4409.07 -83.912 -50.4828 -83.912 -4409.37 -10.247 -50.4828 -10.247 -3940.36 GPRESSURE: 3400 -4413.72 -80.8936 -50.6779 -83.7097 -4411.68 -9.85115 -52.6834 -13.9279 -3938.75 TIMING: 3400 CPU: 33.6222, 0.0096409/step Wall: 33.6222, 0.0096409/step, 0.00160682 hours remaining, 3658.347656 MB of memory 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 2601.0075 3621.5576 5542.5452 9.2827 -91206.4808 2415.9428 0.0000 0.0000 0.0000 -77016.1448 0.0000 -77016.1448 -77016.1448 0.0000 -4252.9352 -4254.7177 329585.6008 -4252.9352 -4254.7177 LINE MINIMIZER BRACKET: DX 0.000394151 4.37945e-05 DU -0.418759 0.00509626 DUDX -1528.04 -105.449 53.0639 PRESSURE: 3401 -4408.96 -83.9011 -50.4377 -83.9011 -4409.2 -10.267 -50.4377 -10.267 -3940.29 GPRESSURE: 3401 -4413.71 -80.8799 -50.6444 -83.6832 -4411.61 -9.87022 -52.6518 -13.9498 -3938.77 ENERGY: 3401 2600.9799 3621.5482 5542.5447 9.2828 -91206.4569 2415.9530 0.0000 0.0000 0.0000 -77016.1483 0.0000 -77016.1483 -77016.1483 0.0000 -4252.8156 -4254.6988 329585.6008 -4252.8156 -4254.6988 LINE MINIMIZER BRACKET: DX 1.04097e-05 3.33848e-05 DU -0.00350074 0.008597 DUDX -105.449 -67.8197 53.0639 PRESSURE: 3402 -4408.92 -83.897 -50.4224 -83.897 -4409.14 -10.2732 -50.4224 -10.2732 -3940.26 GPRESSURE: 3402 -4413.71 -80.8744 -50.6332 -83.674 -4411.59 -9.87622 -52.6412 -13.9569 -3938.78 ENERGY: 3402 2600.9707 3621.5450 5542.5446 9.2828 -91206.4466 2415.9564 0.0000 0.0000 0.0000 -77016.1471 0.0000 -77016.1471 -77016.1471 0.0000 -4252.7729 -4254.6900 329585.6008 -4252.7729 -4254.6900 LINE MINIMIZER BRACKET: DX 1.04097e-05 3.47975e-06 DU -0.00350074 0.00125713 DUDX -105.449 -67.8197 -55.2368 PRESSURE: 3403 -4408.96 -83.9011 -50.4377 -83.9011 -4409.2 -10.267 -50.4377 -10.267 -3940.29 GPRESSURE: 3403 -4413.71 -80.8799 -50.6444 -83.6832 -4411.61 -9.87023 -52.6518 -13.9498 -3938.77 ENERGY: 3403 2600.9799 3621.5482 5542.5447 9.2828 -91206.4569 2415.9530 0.0000 0.0000 0.0000 -77016.1483 0.0000 -77016.1483 -77016.1483 0.0000 -4252.8156 -4254.6988 329585.6008 -4252.8156 -4254.6988 LINE MINIMIZER REDUCING GRADIENT FROM 3725.64 TO 3.72564 PRESSURE: 3404 -4404.46 -83.7112 -51.5947 -83.7112 -4404.26 -10.7683 -51.5947 -10.7683 -3928.74 GPRESSURE: 3404 -4413.84 -81.4657 -51.1623 -84.0784 -4411.41 -10.1646 -53.8158 -14.2136 -3933.49 ENERGY: 3404 2599.6456 3620.4870 5542.5194 9.2852 -91205.8405 2416.3631 0.0000 0.0000 0.0000 -77017.5402 0.0000 -77017.5402 -77017.5402 0.0000 -4245.8236 -4252.9153 329585.6008 -4245.8236 -4252.9153 PRESSURE: 3405 -4400.81 -83.5655 -52.772 -83.5655 -4400.08 -11.2232 -52.772 -11.2232 -3918.12 GPRESSURE: 3405 -4414.02 -82.0782 -51.7089 -84.5124 -4411.22 -10.4386 -55.0125 -14.4594 -3928.49 ENERGY: 3405 2599.0728 3619.6751 5542.5071 9.3085 -91205.2780 2416.8448 0.0000 0.0000 0.0000 -77017.8696 0.0000 -77017.8696 -77017.8696 0.0000 -4239.6712 -4251.2444 329585.6008 -4239.6712 -4251.2444 PRESSURE: 3406 -4396.06 -83.3193 -54.9321 -83.3193 -4393.93 -12.2649 -54.9321 -12.2649 -3898.94 GPRESSURE: 3406 -4414.53 -83.3029 -52.6493 -85.3966 -4410.84 -11.1998 -57.2517 -15.1848 -3918.62 ENERGY: 3406 2600.2198 3618.7992 5542.5217 9.4176 -91204.1165 2418.0376 0.0000 0.0000 0.0000 -77015.1205 0.0000 -77015.1205 -77015.1205 0.0000 -4229.6454 -4247.9989 329585.6008 -4229.6454 -4247.9989 LINE MINIMIZER BRACKET: DX 0.00051816 0.00103632 DU -0.329489 2.74911 DUDX -1635.97 464.505 4710.51 PRESSURE: 3407 -4401.53 -83.5795 -52.5431 -83.5795 -4400.89 -11.1297 -52.5431 -11.1297 -3920.25 GPRESSURE: 3407 -4413.99 -81.9318 -51.613 -84.4031 -4411.25 -10.3801 -54.7778 -14.4078 -3929.49 ENERGY: 3407 2599.1302 3619.8257 5542.5086 9.3019 -91205.3831 2416.7370 0.0000 0.0000 0.0000 -77017.8797 0.0000 -77017.8797 -77017.8797 0.0000 -4240.8892 -4251.5767 329585.6008 -4240.8892 -4251.5767 LINE MINIMIZER BRACKET: DX 0.000408795 0.000109365 DU -0.339507 0.0100171 DUDX -1635.97 20.0919 464.505 PRESSURE: 3408 -4401.83 -83.5762 -52.4642 -83.5762 -4401.22 -11.093 -52.4642 -11.093 -3921.09 GPRESSURE: 3408 -4414.01 -81.8703 -51.5841 -84.3543 -4411.28 -10.3579 -54.6984 -14.3882 -3929.9 ENERGY: 3408 2599.1604 3619.8849 5542.5093 9.2996 -91205.4454 2416.6976 0.0000 0.0000 0.0000 -77017.8936 0.0000 -77017.8936 -77017.8936 0.0000 -4241.3803 -4251.7279 329585.6008 -4241.3803 -4251.7279 LINE MINIMIZER BRACKET: DX 0.000367915 4.08795e-05 DU -0.353419 0.0139124 DUDX -1635.97 -145.744 20.0919 PRESSURE: 3409 -4401.79 -83.5724 -52.4749 -83.5724 -4401.17 -11.0931 -52.4749 -11.0931 -3920.96 GPRESSURE: 3409 -4414.01 -81.8744 -51.5876 -84.3575 -4411.28 -10.356 -54.7096 -14.386 -3929.83 ENERGY: 3409 2599.1556 3619.8759 5542.5092 9.2999 -91205.4368 2416.7034 0.0000 0.0000 0.0000 -77017.8927 0.0000 -77017.8927 -77017.8927 0.0000 -4241.3072 -4251.7059 329585.6008 -4241.3072 -4251.7059 LINE MINIMIZER BRACKET: DX 0.000367915 6.12866e-06 DU -0.353419 0.000886277 DUDX -1635.97 -145.744 -120.883 PRESSURE: 3410 -4401.83 -83.5762 -52.4642 -83.5762 -4401.22 -11.093 -52.4642 -11.093 -3921.09 GPRESSURE: 3410 -4414.01 -81.8703 -51.5841 -84.3543 -4411.28 -10.3579 -54.6984 -14.3882 -3929.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 2599.1604 3619.8849 5542.5093 9.2996 -91205.4454 2416.6976 0.0000 0.0000 0.0000 -77017.8936 0.0000 -77017.8936 -77017.8936 0.0000 -4241.3803 -4251.7279 329585.6008 -4241.3803 -4251.7279 LINE MINIMIZER REDUCING GRADIENT FROM 2965.23 TO 2.96523 PRESSURE: 3411 -4408.46 -82.9649 -53.3822 -82.9649 -4409.5 -10.9137 -53.3822 -10.9137 -3926.69 GPRESSURE: 3411 -4414.17 -83.2542 -52.3522 -85.7049 -4414.26 -9.97501 -55.5893 -13.8522 -3930.43 ENERGY: 3411 2600.9282 3620.0743 5542.4477 9.3199 -91209.2694 2417.3156 0.0000 0.0000 0.0000 -77019.1837 0.0000 -77019.1837 -77019.1837 0.0000 -4248.2173 -4252.9552 329585.6008 -4248.2173 -4252.9552 PRESSURE: 3412 -4415.78 -82.3457 -54.2804 -82.3457 -4418.36 -10.6907 -54.2804 -10.6907 -3932.8 GPRESSURE: 3412 -4414.39 -84.6179 -53.1117 -87.0323 -4417.24 -9.55331 -56.4719 -13.29 -3930.94 ENERGY: 3412 2603.2592 3620.4821 5542.3973 9.3526 -91213.0717 2417.9915 0.0000 0.0000 0.0000 -77019.5889 0.0000 -77019.5889 -77019.5889 0.0000 -4255.6478 -4254.1901 329585.6008 -4255.6478 -4254.1901 PRESSURE: 3413 -4432.64 -81.0924 -55.9902 -81.0924 -4438.28 -10.1986 -55.9902 -10.1986 -3946.81 GPRESSURE: 3413 -4415.11 -87.2938 -54.5773 -89.658 -4423.61 -8.69121 -58.1846 -12.1586 -3932.18 ENERGY: 3413 2609.6176 3621.9524 5542.3303 9.4546 -91220.8577 2419.5259 0.0000 0.0000 0.0000 -77017.9769 0.0000 -77017.9769 -77017.9769 0.0000 -4272.5759 -4256.9687 329585.6008 -4272.5759 -4256.9687 LINE MINIMIZER BRACKET: DX 0.000580742 0.00116148 DU -0.405222 1.612 DUDX -1517.24 -62.8255 2872.66 PRESSURE: 3414 -4417.34 -82.2229 -54.4512 -82.2229 -4420.22 -10.6494 -54.4512 -10.6494 -3934.11 GPRESSURE: 3414 -4414.44 -84.8907 -53.256 -87.2978 -4417.85 -9.47247 -56.6396 -13.1822 -3931.08 ENERGY: 3414 2603.7932 3620.5899 5542.3886 9.3605 -91213.8452 2418.1339 0.0000 0.0000 0.0000 -77019.5791 0.0000 -77019.5791 -77019.5791 0.0000 -4257.2234 -4254.4551 329585.6008 -4257.2234 -4254.4551 LINE MINIMIZER BRACKET: DX 0.000580742 0.000116148 DU -0.405222 0.0097415 DUDX -1517.24 -62.8255 229.226 PRESSURE: 3415 -4416.11 -82.3236 -54.3164 -82.3236 -4418.76 -10.6738 -54.3164 -10.6738 -3933.08 GPRESSURE: 3415 -4414.39 -84.6811 -53.1413 -87.0939 -4417.37 -9.52768 -56.5072 -13.2585 -3930.97 ENERGY: 3415 2603.3717 3620.5045 5542.3954 9.3542 -91213.2369 2418.0218 0.0000 0.0000 0.0000 -77019.5894 0.0000 -77019.5894 -77019.5894 0.0000 -4255.9827 -4254.2463 329585.6008 -4255.9827 -4254.2463 LINE MINIMIZER BRACKET: DX 2.48713e-05 9.12771e-05 DU -0.000470041 0.0102115 DUDX -62.8255 -0.348944 229.226 LINE MINIMIZER REDUCING GRADIENT FROM 3173.28 TO 3.17328 PRESSURE: 3416 -4421.45 -79.358 -52.1301 -79.358 -4420.66 -10.4423 -52.1301 -10.4423 -3941.92 GPRESSURE: 3416 -4413.2 -82.403 -51.5583 -83.9592 -4413.71 -9.93743 -54.4824 -13.4165 -3933.25 ENERGY: 3416 2604.6637 3620.7681 5542.3142 9.3520 -91216.4876 2418.6142 0.0000 0.0000 0.0000 -77020.7754 0.0000 -77020.7754 -77020.7754 0.0000 -4261.3428 -4253.3850 329585.6008 -4261.3428 -4253.3850 PRESSURE: 3417 -4427.64 -76.4898 -49.9066 -76.4898 -4423.47 -10.1108 -49.9066 -10.1108 -3951.46 GPRESSURE: 3417 -4412.16 -80.2077 -49.9481 -80.9199 -4410.31 -10.2612 -52.4278 -13.4854 -3935.66 ENERGY: 3417 2606.6930 3621.2541 5542.2432 9.3562 -91219.8386 2419.2683 0.0000 0.0000 0.0000 -77021.0239 0.0000 -77021.0239 -77021.0239 0.0000 -4267.5226 -4252.7074 329585.6008 -4267.5226 -4252.7074 PRESSURE: 3418 -4442.13 -70.6946 -45.5297 -70.6946 -4431.11 -9.66562 -45.5297 -9.66562 -3972.4 GPRESSURE: 3418 -4410.1 -75.722 -46.8302 -74.7566 -4403.57 -11.1578 -48.4186 -13.8742 -3940.64 ENERGY: 3418 2612.9731 3622.8931 5542.1322 9.3844 -91226.4487 2420.7693 0.0000 0.0000 0.0000 -77018.2966 0.0000 -77018.2966 -77018.2966 0.0000 -4281.8786 -4251.4356 329585.6008 -4281.8786 -4251.4356 LINE MINIMIZER BRACKET: DX 0.000543192 0.00108638 DU -0.248427 2.72729 DUDX -1297.72 587.08 4389.92 PRESSURE: 3419 -4425.78 -77.3071 -50.5367 -77.3071 -4422.57 -10.198 -50.5367 -10.198 -3948.71 GPRESSURE: 3419 -4412.4 -80.8382 -50.4023 -81.7849 -4411.22 -10.1637 -53.0104 -13.4596 -3934.97 ENERGY: 3419 2606.0481 3621.0950 5542.2621 9.3544 -91218.8727 2419.0781 0.0000 0.0000 0.0000 -77021.0350 0.0000 -77021.0350 -77021.0350 0.0000 -4265.6865 -4252.8622 329585.6008 -4265.6865 -4252.8622 LINE MINIMIZER BRACKET: DX 0.000390526 0.000152666 DU -0.259618 0.011191 DUDX -1297.72 56.3887 587.08 PRESSURE: 3420 -4425.35 -77.5051 -50.6997 -77.5051 -4422.37 -10.2302 -50.6997 -10.2302 -3948.02 GPRESSURE: 3420 -4412.5 -80.987 -50.5207 -81.9954 -4411.47 -10.1485 -53.1595 -13.4624 -3934.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 2605.8925 3621.0571 5542.2671 9.3540 -91218.6414 2419.0303 0.0000 0.0000 0.0000 -77021.0404 0.0000 -77021.0404 -77021.0404 0.0000 -4265.2442 -4252.9214 329585.6008 -4265.2442 -4252.9214 LINE MINIMIZER BRACKET: DX 0.000351473 3.90526e-05 DU -0.265015 0.00539723 DUDX -1297.72 -79.2081 56.3887 PRESSURE: 3421 -4425.42 -77.4694 -50.6691 -77.4694 -4422.4 -10.2173 -50.6691 -10.2173 -3948.14 GPRESSURE: 3421 -4412.47 -80.9614 -50.4985 -81.958 -4411.43 -10.1443 -53.1311 -13.4551 -3934.83 ENERGY: 3421 2605.9205 3621.0640 5542.2662 9.3540 -91218.6805 2419.0390 0.0000 0.0000 0.0000 -77021.0369 0.0000 -77021.0369 -77021.0369 0.0000 -4265.3209 -4252.9066 329585.6008 -4265.3209 -4252.9066 LINE MINIMIZER BRACKET: DX 0.000351473 7.11386e-06 DU -0.265015 0.00358983 DUDX -1297.72 -79.2081 -54.589 PRESSURE: 3422 -4425.35 -77.5051 -50.6997 -77.5051 -4422.37 -10.2302 -50.6997 -10.2302 -3948.02 GPRESSURE: 3422 -4412.5 -80.987 -50.5207 -81.9954 -4411.47 -10.1485 -53.1595 -13.4624 -3934.8 ENERGY: 3422 2605.8925 3621.0571 5542.2671 9.3540 -91218.6414 2419.0303 0.0000 0.0000 0.0000 -77021.0404 0.0000 -77021.0404 -77021.0404 0.0000 -4265.2442 -4252.9214 329585.6008 -4265.2442 -4252.9214 LINE MINIMIZER REDUCING GRADIENT FROM 3357.3 TO 3.3573 PRESSURE: 3423 -4421.7 -77.8815 -50.9856 -77.8815 -4421.92 -10.3755 -50.9856 -10.3755 -3940.26 GPRESSURE: 3423 -4410.5 -80.159 -50.9637 -80.3894 -4413.2 -11.2869 -53.4563 -14.2781 -3930.05 ENERGY: 3423 2604.6337 3620.5478 5542.2027 9.3272 -91218.5895 2419.5292 0.0000 0.0000 0.0000 -77022.3488 0.0000 -77022.3488 -77022.3488 0.0000 -4261.2911 -4251.2516 329585.6008 -4261.2911 -4251.2516 PRESSURE: 3424 -4418.86 -78.2244 -51.3478 -78.2244 -4422.28 -10.5793 -51.3478 -10.5793 -3933.21 GPRESSURE: 3424 -4408.58 -79.2759 -51.4816 -78.7271 -4415.04 -12.4911 -53.8276 -15.1577 -3925.42 ENERGY: 3424 2604.0385 3620.2671 5542.1519 9.3172 -91218.5765 2420.0925 0.0000 0.0000 0.0000 -77022.7093 0.0000 -77022.7093 -77022.7093 0.0000 -4258.1132 -4249.6818 329585.6008 -4258.1132 -4249.6818 PRESSURE: 3425 -4415.43 -79.0627 -52.0756 -79.0627 -4425.16 -10.9032 -52.0756 -10.9032 -3921.22 GPRESSURE: 3425 -4404.81 -77.6098 -52.5171 -75.5086 -4418.8 -14.8346 -54.5708 -16.873 -3916.45 ENERGY: 3425 2604.8437 3620.3909 5542.0912 9.3475 -91218.5440 2421.4196 0.0000 0.0000 0.0000 -77020.4511 0.0000 -77020.4511 -77020.4511 0.0000 -4253.9358 -4246.6885 329585.6008 -4253.9358 -4246.6885 LINE MINIMIZER BRACKET: DX 0.000530924 0.00106185 DU -0.360495 2.25816 DUDX -1525.95 311.271 4012.43 PRESSURE: 3426 -4419.24 -78.1648 -51.291 -78.1648 -4422.18 -10.5559 -51.291 -10.5559 -3934.28 GPRESSURE: 3426 -4408.87 -79.4091 -51.4001 -78.9838 -4414.76 -12.3087 -53.7687 -15.0292 -3926.15 ENERGY: 3426 2604.0881 3620.2961 5542.1590 9.3177 -91218.5786 2419.9997 0.0000 0.0000 0.0000 -77022.7181 0.0000 -77022.7181 -77022.7181 0.0000 -4258.5644 -4249.9249 329585.6008 -4258.5644 -4249.9249 LINE MINIMIZER BRACKET: DX 0.000447481 8.34429e-05 DU -0.369328 0.00883303 DUDX -1525.95 22.1533 311.271 PRESSURE: 3427 -4419.46 -78.1282 -51.2518 -78.1282 -4422.09 -10.5331 -51.2518 -10.5331 -3934.85 GPRESSURE: 3427 -4409.03 -79.4759 -51.347 -79.1187 -4414.57 -12.2017 -53.7286 -14.9492 -3926.53 ENERGY: 3427 2604.1214 3620.3140 5542.1629 9.3181 -91218.5699 2419.9505 0.0000 0.0000 0.0000 -77022.7030 0.0000 -77022.7030 -77022.7030 0.0000 -4258.8023 -4250.0440 329585.6008 -4258.8023 -4250.0440 LINE MINIMIZER BRACKET: DX 4.47481e-05 8.34429e-05 DU -0.0151185 0.00883303 DUDX -132.846 22.1533 311.271 PRESSURE: 3428 -4419.26 -78.1608 -51.2911 -78.1608 -4422.17 -10.5507 -51.2911 -10.5507 -3934.34 GPRESSURE: 3428 -4408.89 -79.4153 -51.3989 -78.9973 -4414.74 -12.2946 -53.7689 -15.0183 -3926.19 ENERGY: 3428 2604.0912 3620.2978 5542.1594 9.3177 -91218.5801 2419.9947 0.0000 0.0000 0.0000 -77022.7193 0.0000 -77022.7193 -77022.7193 0.0000 -4258.5908 -4249.9396 329585.6008 -4258.5908 -4249.9396 LINE MINIMIZER BRACKET: DX 4.02733e-05 4.47481e-06 DU -0.0162978 0.00117928 DUDX -132.846 6.65857 22.1533 PRESSURE: 3429 -4419.28 -78.1611 -51.2854 -78.1611 -4422.17 -10.5402 -51.2854 -10.5402 -3934.38 GPRESSURE: 3429 -4408.9 -79.425 -51.3917 -79.0125 -4414.73 -12.2765 -53.7631 -15.0028 -3926.22 ENERGY: 3429 2604.0940 3620.2994 5542.1597 9.3177 -91218.5782 2419.9903 0.0000 0.0000 0.0000 -77022.7171 0.0000 -77022.7171 -77022.7171 0.0000 -4258.6107 -4249.9491 329585.6008 -4258.6107 -4249.9491 LINE MINIMIZER BRACKET: DX 4.02733e-06 4.47481e-06 DU -0.00223109 0.00117928 DUDX -7.27843 6.65857 22.1533 PRESSURE: 3430 -4419.26 -78.1595 -51.2898 -78.1595 -4422.17 -10.551 -51.2898 -10.551 -3934.34 GPRESSURE: 3430 -4408.89 -79.4148 -51.3973 -78.9974 -4414.74 -12.294 -53.7676 -15.018 -3926.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 2604.0915 3620.2980 5542.1594 9.3177 -91218.5783 2419.9943 0.0000 0.0000 0.0000 -77022.7175 0.0000 -77022.7175 -77022.7175 0.0000 -4258.5909 -4249.9385 329585.6008 -4258.5909 -4249.9385 LINE MINIMIZER BRACKET: DX 4.02733e-07 4.47481e-06 DU -0.00180235 0.00117928 DUDX 5.27043 6.65857 22.1533 PRESSURE: 3431 -4419.26 -78.1608 -51.2911 -78.1608 -4422.17 -10.5507 -51.2911 -10.5507 -3934.34 GPRESSURE: 3431 -4408.89 -79.4154 -51.3989 -78.9973 -4414.74 -12.2946 -53.7689 -15.0183 -3926.19 ENERGY: 3431 2604.0912 3620.2978 5542.1594 9.3177 -91218.5801 2419.9947 0.0000 0.0000 0.0000 -77022.7193 0.0000 -77022.7193 -77022.7193 0.0000 -4258.5908 -4249.9396 329585.6008 -4258.5908 -4249.9396 LINE MINIMIZER REDUCING GRADIENT FROM 2794.38 TO 2.79438 PRESSURE: 3432 -4413.4 -78.5038 -52.3148 -78.5038 -4417.91 -10.2542 -52.3148 -10.2542 -3927.36 GPRESSURE: 3432 -4409.13 -79.1271 -52.2192 -78.5733 -4417.06 -11.8541 -54.758 -14.294 -3927.06 ENERGY: 3432 2601.9611 3619.7994 5542.0749 9.3318 -91217.6790 2420.6658 0.0000 0.0000 0.0000 -77023.8459 0.0000 -77023.8459 -77023.8459 0.0000 -4252.8916 -4251.0833 329585.6008 -4252.8916 -4251.0833 PRESSURE: 3433 -4408.36 -78.8243 -53.4482 -78.8243 -4414.44 -9.94303 -53.4482 -9.94303 -3921.07 GPRESSURE: 3433 -4409.57 -78.8074 -53.1472 -78.1093 -4419.56 -11.408 -55.8549 -13.5774 -3928.11 ENERGY: 3433 2600.3835 3619.4802 5542.0022 9.3614 -91216.8969 2421.3920 0.0000 0.0000 0.0000 -77024.2776 0.0000 -77024.2776 -77024.2776 0.0000 -4247.9596 -4252.4145 329585.6008 -4247.9596 -4252.4145 PRESSURE: 3434 -4400.45 -79.5443 -55.5717 -79.5443 -4409.36 -9.23121 -55.5717 -9.23121 -3910.12 GPRESSURE: 3434 -4410.79 -78.1924 -54.8688 -77.2317 -4424.57 -10.4565 -57.8855 -12.0938 -3930.32 ENERGY: 3434 2598.8843 3619.3802 5541.8916 9.4671 -91215.3306 2423.0150 0.0000 0.0000 0.0000 -77022.6924 0.0000 -77022.6924 -77022.6924 0.0000 -4239.9744 -4255.2245 329585.6008 -4239.9744 -4255.2245 LINE MINIMIZER BRACKET: DX 0.000569002 0.001138 DU -0.431661 1.5852 DUDX -1380.45 35.9457 2878.44 PRESSURE: 3435 -4408.78 -78.8113 -53.3243 -78.8113 -4414.73 -9.96276 -53.3243 -9.96276 -3921.66 GPRESSURE: 3435 -4409.47 -78.8588 -53.0436 -78.1751 -4419.27 -11.4419 -55.7348 -13.6355 -3927.99 ENERGY: 3435 2600.5164 3619.5041 5542.0089 9.3577 -91216.9439 2421.3169 0.0000 0.0000 0.0000 -77024.2398 0.0000 -77024.2398 -77024.2398 0.0000 -4248.3878 -4252.2427 329585.6008 -4248.3878 -4252.2427 LINE MINIMIZER BRACKET: DX 5.69002e-05 0.001138 DU -0.0377734 1.5852 DUDX -105.713 35.9457 2878.44 PRESSURE: 3436 -4408.41 -78.8217 -53.4288 -78.8217 -4414.48 -9.94767 -53.4288 -9.94767 -3921.13 GPRESSURE: 3436 -4409.57 -78.8112 -53.1297 -78.1146 -4419.53 -11.4139 -55.8357 -13.5858 -3928.1 ENERGY: 3436 2600.3965 3619.4825 5542.0028 9.3610 -91216.9038 2421.3845 0.0000 0.0000 0.0000 -77024.2764 0.0000 -77024.2764 -77024.2764 0.0000 -4248.0047 -4252.3998 329585.6008 -4248.0047 -4252.3998 LINE MINIMIZER BRACKET: DX 5.69002e-06 0.001138 DU -0.00124085 1.5852 DUDX 21.7523 35.9457 2878.44 PRESSURE: 3437 -4408.36 -78.8243 -53.4482 -78.8243 -4414.44 -9.94303 -53.4482 -9.94303 -3921.07 GPRESSURE: 3437 -4409.57 -78.8074 -53.1472 -78.1093 -4419.56 -11.408 -55.8549 -13.5774 -3928.11 ENERGY: 3437 2600.3835 3619.4802 5542.0022 9.3614 -91216.8969 2421.3920 0.0000 0.0000 0.0000 -77024.2776 0.0000 -77024.2776 -77024.2776 0.0000 -4247.9596 -4252.4145 329585.6008 -4247.9596 -4252.4145 LINE MINIMIZER REDUCING GRADIENT FROM 3162.45 TO 3.16245 PRESSURE: 3438 -4411.22 -75.3719 -52.2154 -75.3719 -4412.58 -10.1395 -52.2154 -10.1395 -3925.48 GPRESSURE: 3438 -4411.71 -75.8631 -51.9764 -74.5889 -4417.21 -11.3085 -54.8172 -12.7804 -3931.79 ENERGY: 3438 2600.6975 3619.8795 5541.9697 9.3591 -91219.6817 2422.2183 0.0000 0.0000 0.0000 -77025.5576 0.0000 -77025.5576 -77025.5576 0.0000 -4249.7604 -4253.5717 329585.6008 -4249.7604 -4253.5717 PRESSURE: 3439 -4414.76 -71.8495 -50.9962 -71.8495 -4411.36 -10.2958 -50.9962 -10.2958 -3930.47 GPRESSURE: 3439 -4413.85 -72.8347 -50.8216 -70.984 -4414.8 -11.1674 -53.7802 -11.9478 -3935.49 ENERGY: 3439 2601.6649 3620.4746 5541.9476 9.3642 -91222.4051 2423.1031 0.0000 0.0000 0.0000 -77025.8507 0.0000 -77025.8507 -77025.8507 0.0000 -4252.1969 -4254.7147 329585.6008 -4252.1969 -4254.7147 PRESSURE: 3440 -4423.99 -64.9662 -48.5962 -64.9662 -4411.26 -10.7248 -48.5962 -10.7248 -3942.24 GPRESSURE: 3440 -4418.23 -66.8652 -48.544 -63.862 -4410.25 -11.0257 -51.7401 -10.4108 -3942.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 2605.5625 3622.2526 5541.9346 9.3966 -91227.8291 2425.0542 0.0000 0.0000 0.0000 -77023.6286 0.0000 -77023.6286 -77023.6286 0.0000 -4259.1621 -4257.1566 329585.6008 -4259.1621 -4257.1566 LINE MINIMIZER BRACKET: DX 0.000526216 0.00105243 DU -0.293069 2.22213 DUDX -1424.44 317.739 3819.58 PRESSURE: 3441 -4414.07 -72.4766 -51.2309 -72.4766 -4411.5 -10.2671 -51.2309 -10.2671 -3929.53 GPRESSURE: 3441 -4413.47 -73.3711 -51.0439 -71.6289 -4415.21 -11.1944 -53.9816 -12.0969 -3934.84 ENERGY: 3441 2601.4406 3620.3520 5541.9508 9.3628 -91221.9115 2422.9380 0.0000 0.0000 0.0000 -77025.8674 0.0000 -77025.8674 -77025.8674 0.0000 -4251.7030 -4254.5039 329585.6008 -4251.7030 -4254.5039 LINE MINIMIZER BRACKET: DX 0.000430638 9.55776e-05 DU -0.309751 0.0166812 DUDX -1424.44 1.06286 317.739 LINE MINIMIZER REDUCING GRADIENT FROM 3242.41 TO 3.24241 PRESSURE: 3442 -4419.56 -72.2693 -50.9599 -72.2693 -4417.34 -9.94628 -50.9599 -9.94628 -3931.08 GPRESSURE: 3442 -4413.59 -73.0755 -50.5746 -70.7079 -4415.09 -11.1856 -53.7957 -11.0271 -3929.85 ENERGY: 3442 2603.5741 3621.0669 5541.9669 9.2994 -91226.6029 2423.5926 0.0000 0.0000 0.0000 -77027.1030 0.0000 -77027.1030 -77027.1030 0.0000 -4255.9960 -4252.8434 329585.6008 -4255.9960 -4252.8434 PRESSURE: 3443 -4425.69 -72.0483 -50.7108 -72.0483 -4423.82 -9.63639 -50.7108 -9.63639 -3933.21 GPRESSURE: 3443 -4413.68 -72.7516 -50.116 -69.7625 -4414.91 -11.1953 -53.6124 -9.97269 -3924.86 ENERGY: 3443 2606.3838 3621.9753 5541.9934 9.2477 -91231.2203 2424.3096 0.0000 0.0000 0.0000 -77027.3105 0.0000 -77027.3105 -77027.3105 0.0000 -4260.9073 -4251.1504 329585.6008 -4260.9073 -4251.1504 PRESSURE: 3444 -4440.25 -71.7162 -50.2013 -71.7162 -4439.45 -9.02726 -50.2013 -9.02726 -3939.52 GPRESSURE: 3444 -4414.17 -72.1579 -49.1556 -67.9485 -4415.12 -11.2399 -53.1728 -7.88853 -3915.19 ENERGY: 3444 2614.0385 3624.3725 5542.0774 9.1797 -91240.6521 2425.9380 0.0000 0.0000 0.0000 -77025.0460 0.0000 -77025.0460 -77025.0460 0.0000 -4273.0717 -4248.1621 329585.6008 -4273.0717 -4248.1621 LINE MINIMIZER BRACKET: DX 0.000519963 0.00103993 DU -0.207498 2.26451 DUDX -1435.91 376.981 4027.01 PRESSURE: 3445 -4424.13 -72.1063 -50.7738 -72.1063 -4422.16 -9.71561 -50.7738 -9.71561 -3932.63 GPRESSURE: 3445 -4413.65 -72.8369 -50.2305 -69.9977 -4414.92 -11.1961 -53.6609 -10.2326 -3926.06 ENERGY: 3445 2605.6391 3621.7369 5541.9860 9.2592 -91230.0881 2424.1296 0.0000 0.0000 0.0000 -77027.3373 0.0000 -77027.3373 -77027.3373 0.0000 -4259.6372 -4251.5438 329585.6008 -4259.6372 -4251.5438 LINE MINIMIZER BRACKET: DX 0.000393671 0.000126292 DU -0.234355 0.0268572 DUDX -1435.91 -64.1851 376.981 PRESSURE: 3446 -4424.29 -72.1058 -50.7723 -72.1058 -4422.34 -9.70975 -50.7723 -9.70975 -3932.7 GPRESSURE: 3446 -4413.63 -72.8328 -50.2229 -69.9767 -4414.92 -11.1991 -53.6613 -10.2061 -3925.93 ENERGY: 3446 2605.7234 3621.7639 5541.9868 9.2578 -91230.2145 2424.1503 0.0000 0.0000 0.0000 -77027.3323 0.0000 -77027.3323 -77027.3323 0.0000 -4259.7767 -4251.4923 329585.6008 -4259.7767 -4251.4923 LINE MINIMIZER BRACKET: DX 0.000393671 1.464e-05 DU -0.234355 0.00505269 DUDX -1435.91 -64.1851 -13.0122 PRESSURE: 3447 -4424.13 -72.1063 -50.7738 -72.1063 -4422.16 -9.71561 -50.7738 -9.71561 -3932.63 GPRESSURE: 3447 -4413.65 -72.8369 -50.2305 -69.9977 -4414.92 -11.1961 -53.6609 -10.2326 -3926.06 ENERGY: 3447 2605.6391 3621.7369 5541.9860 9.2592 -91230.0881 2424.1296 0.0000 0.0000 0.0000 -77027.3373 0.0000 -77027.3373 -77027.3373 0.0000 -4259.6372 -4251.5438 329585.6008 -4259.6372 -4251.5438 LINE MINIMIZER REDUCING GRADIENT FROM 3027.8 TO 3.0278 PRESSURE: 3448 -4421.19 -74.1361 -51.2086 -74.1361 -4418.04 -7.83725 -51.2086 -7.83725 -3930.64 GPRESSURE: 3448 -4411.94 -74.0718 -50.3678 -71.1873 -4411.5 -9.48121 -53.9744 -8.01751 -3923.34 ENERGY: 3448 2605.5274 3621.7364 5541.9559 9.2326 -91231.7072 2424.7075 0.0000 0.0000 0.0000 -77028.5474 0.0000 -77028.5474 -77028.5474 0.0000 -4256.6261 -4248.9273 329585.6008 -4256.6261 -4248.9273 PRESSURE: 3449 -4418.95 -76.0824 -51.6671 -76.0824 -4414.7 -6.00775 -51.6671 -6.00775 -3929.19 GPRESSURE: 3449 -4410.32 -75.2104 -50.5261 -72.2801 -4408.22 -7.81979 -54.294 -5.85359 -3920.64 ENERGY: 3449 2605.9866 3621.9118 5541.9360 9.2204 -91233.3574 2425.3465 0.0000 0.0000 0.0000 -77028.9560 0.0000 -77028.9560 -77028.9560 0.0000 -4254.2785 -4246.3928 329585.6008 -4254.2785 -4246.3928 PRESSURE: 3450 -4416.52 -80.1684 -52.6785 -80.1684 -4409.87 -2.29566 -52.6785 -2.29566 -3928.23 GPRESSURE: 3450 -4407.33 -77.6335 -50.8983 -74.601 -4401.64 -4.45898 -54.998 -1.49766 -3915.61 TIMING: 3450 CPU: 34.0991, 0.0095391/step Wall: 34.0991, 0.0095391/step, 0.00145736 hours remaining, 3658.347656 MB of memory 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 2608.6208 3622.7899 5541.9271 9.2394 -91236.7253 2426.8146 0.0000 0.0000 0.0000 -77027.3336 0.0000 -77027.3336 -77027.3336 0.0000 -4251.5393 -4241.5261 329585.6008 -4251.5393 -4241.5261 LINE MINIMIZER BRACKET: DX 0.000538678 0.00107736 DU -0.408602 1.62243 DUDX -1511.78 7.81914 3062.4 PRESSURE: 3451 -4419.13 -75.9026 -51.6119 -75.9026 -4414.99 -6.18457 -51.6119 -6.18457 -3929.29 GPRESSURE: 3451 -4410.47 -75.1114 -50.5008 -72.1855 -4408.54 -7.97902 -54.2543 -6.06493 -3920.89 ENERGY: 3451 2605.9150 3621.8864 5541.9375 9.2210 -91233.1815 2425.2798 0.0000 0.0000 0.0000 -77028.9418 0.0000 -77028.9418 -77028.9418 0.0000 -4254.4723 -4246.6316 329585.6008 -4254.4723 -4246.6316 LINE MINIMIZER BRACKET: DX 5.38678e-05 0.00107736 DU -0.014212 1.62243 DUDX -144.299 7.81914 3062.4 PRESSURE: 3452 -4418.96 -76.0616 -51.6662 -76.0616 -4414.72 -6.02813 -51.6662 -6.02813 -3929.19 GPRESSURE: 3452 -4410.33 -75.1976 -50.5283 -72.2674 -4408.25 -7.83776 -54.2944 -5.87712 -3920.66 ENERGY: 3452 2605.9792 3621.9092 5541.9362 9.2205 -91233.3363 2425.3398 0.0000 0.0000 0.0000 -77028.9514 0.0000 -77028.9514 -77028.9514 0.0000 -4254.2935 -4246.4125 329585.6008 -4254.2935 -4246.4125 LINE MINIMIZER BRACKET: DX 5.38678e-06 0.00107736 DU -0.00460228 1.62243 DUDX -7.37439 7.81914 3062.4 PRESSURE: 3453 -4418.95 -76.0795 -51.6653 -76.0795 -4414.71 -6.01357 -51.6653 -6.01357 -3929.2 GPRESSURE: 3453 -4410.32 -75.2082 -50.5246 -72.2779 -4408.23 -7.82541 -54.2923 -5.85965 -3920.64 ENERGY: 3453 2605.9859 3621.9116 5541.9360 9.2204 -91233.3592 2425.3458 0.0000 0.0000 0.0000 -77028.9594 0.0000 -77028.9594 -77028.9594 0.0000 -4254.2846 -4246.3992 329585.6008 -4254.2846 -4246.3992 LINE MINIMIZER BRACKET: DX 4.8481e-06 5.38678e-07 DU -0.00803659 0.00343431 DUDX -7.37439 6.29616 7.81914 PRESSURE: 3454 -4418.95 -76.0773 -51.6646 -76.0773 -4414.71 -6.0138 -51.6646 -6.0138 -3929.2 GPRESSURE: 3454 -4410.32 -75.2067 -50.5242 -72.2766 -4408.23 -7.82554 -54.292 -5.86023 -3920.64 ENERGY: 3454 2605.9852 3621.9113 5541.9360 9.2204 -91233.3570 2425.3452 0.0000 0.0000 0.0000 -77028.9587 0.0000 -77028.9587 -77028.9587 0.0000 -4254.2856 -4246.4007 329585.6008 -4254.2856 -4246.4007 LINE MINIMIZER BRACKET: DX 4.8481e-07 5.38678e-07 DU -0.000692335 0.00343431 DUDX 4.93208 6.29616 7.81914 PRESSURE: 3455 -4418.95 -76.0795 -51.6653 -76.0795 -4414.71 -6.01357 -51.6653 -6.01357 -3929.2 GPRESSURE: 3455 -4410.32 -75.2082 -50.5246 -72.2779 -4408.23 -7.82541 -54.2922 -5.85965 -3920.64 ENERGY: 3455 2605.9859 3621.9116 5541.9360 9.2204 -91233.3591 2425.3458 0.0000 0.0000 0.0000 -77028.9594 0.0000 -77028.9594 -77028.9594 0.0000 -4254.2846 -4246.3992 329585.6008 -4254.2846 -4246.3992 LINE MINIMIZER REDUCING GRADIENT FROM 3407.09 TO 3.40709 PRESSURE: 3456 -4411.01 -74.2796 -52.3423 -74.2796 -4406.2 -6.78605 -52.3423 -6.78605 -3925.32 GPRESSURE: 3456 -4408.71 -73.8907 -51.1777 -71.2114 -4407.47 -8.01661 -54.7572 -6.20703 -3921.79 ENERGY: 3456 2603.5020 3621.4926 5541.9012 9.2489 -91232.4935 2426.0812 0.0000 0.0000 0.0000 -77030.2677 0.0000 -77030.2677 -77030.2677 0.0000 -4247.5102 -4245.9919 329585.6008 -4247.5102 -4245.9919 PRESSURE: 3457 -4403.72 -72.4526 -53.1238 -72.4526 -4398.52 -7.48701 -53.1238 -7.48701 -3922.1 GPRESSURE: 3457 -4407.07 -72.5322 -51.9205 -70.1058 -4406.83 -8.14219 -55.31 -6.48702 -3923.01 ENERGY: 3457 2601.5559 3621.2635 5541.8777 9.2864 -91231.6443 2426.8854 0.0000 0.0000 0.0000 -77030.7755 0.0000 -77030.7755 -77030.7755 0.0000 -4241.4469 -4245.6363 329585.6008 -4241.4469 -4245.6363 PRESSURE: 3458 -4391.5 -68.7325 -54.5847 -68.7325 -4385.31 -8.9278 -54.5847 -8.9278 -3917.6 GPRESSURE: 3458 -4404.1 -69.6889 -53.2647 -67.7834 -4405.55 -8.44089 -56.2367 -7.10033 -3925.63 ENERGY: 3458 2599.2791 3621.3751 5541.8652 9.3885 -91230.0164 2428.7082 0.0000 0.0000 0.0000 -77029.4003 0.0000 -77029.4003 -77029.4003 0.0000 -4231.4719 -4245.0964 329585.6008 -4231.4719 -4245.0964 LINE MINIMIZER BRACKET: DX 0.000497877 0.000995753 DU -0.50782 1.37522 DUDX -1808.36 -206.165 3018.83 PRESSURE: 3459 -4402.35 -72.0801 -53.26 -72.0801 -4397.07 -7.63833 -53.26 -7.63833 -3921.56 GPRESSURE: 3459 -4406.75 -72.2515 -52.0481 -69.8766 -4406.69 -8.18055 -55.3982 -6.55447 -3923.29 ENERGY: 3459 2601.2312 3621.2405 5541.8744 9.2949 -91231.4818 2427.0546 0.0000 0.0000 0.0000 -77030.7861 0.0000 -77030.7861 -77030.7861 0.0000 -4240.3257 -4245.5780 329585.6008 -4240.3257 -4245.5780 LINE MINIMIZER BRACKET: DX 9.95753e-05 0.000896178 DU -0.0106425 1.38586 DUDX -206.165 115.019 3018.83 PRESSURE: 3460 -4402.72 -72.1715 -53.2322 -72.1715 -4397.43 -7.59793 -53.2322 -7.59793 -3921.69 GPRESSURE: 3460 -4406.84 -72.319 -52.0226 -69.9313 -4406.72 -8.17015 -55.3836 -6.53554 -3923.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 2601.3133 3621.2457 5541.8752 9.2927 -91231.5238 2427.0105 0.0000 0.0000 0.0000 -77030.7864 0.0000 -77030.7864 -77030.7864 0.0000 -4240.6135 -4245.5925 329585.6008 -4240.6135 -4245.5925 LINE MINIMIZER BRACKET: DX 7.37682e-05 2.58071e-05 DU -0.0109211 0.000278654 DUDX -206.165 31.7183 115.019 PRESSURE: 3461 -4402.82 -72.1996 -53.2259 -72.1996 -4397.54 -7.57869 -53.2259 -7.57869 -3921.73 GPRESSURE: 3461 -4406.87 -72.3402 -52.0168 -69.949 -4406.73 -8.1596 -55.381 -6.5225 -3923.19 ENERGY: 3461 2601.3370 3621.2473 5541.8755 9.2920 -91231.5383 2426.9979 0.0000 0.0000 0.0000 -77030.7886 0.0000 -77030.7886 -77030.7886 0.0000 -4240.6991 -4245.5998 329585.6008 -4240.6991 -4245.5998 LINE MINIMIZER BRACKET: DX 6.63914e-05 7.37682e-06 DU -0.0131135 0.00219237 DUDX -206.165 7.84989 31.7183 PRESSURE: 3462 -4402.9 -72.225 -53.2172 -72.225 -4397.64 -7.56817 -53.2172 -7.56817 -3921.77 GPRESSURE: 3462 -4406.88 -72.3596 -52.0085 -69.9653 -4406.74 -8.15641 -55.3754 -6.51755 -3923.17 ENERGY: 3462 2601.3585 3621.2488 5541.8757 9.2915 -91231.5466 2426.9866 0.0000 0.0000 0.0000 -77030.7856 0.0000 -77030.7856 -77030.7856 0.0000 -4240.7705 -4245.6005 329585.6008 -4240.7705 -4245.6005 LINE MINIMIZER BRACKET: DX 6.63914e-06 7.37682e-06 DU -0.00302958 0.00219237 DUDX -13.5912 7.84989 31.7183 PRESSURE: 3463 -4402.83 -72.2009 -53.2228 -72.2009 -4397.55 -7.57683 -53.2228 -7.57683 -3921.73 GPRESSURE: 3463 -4406.87 -72.3409 -52.0135 -69.9493 -4406.74 -8.15846 -55.3782 -6.52114 -3923.19 ENERGY: 3463 2601.3392 3621.2474 5541.8755 9.2920 -91231.5383 2426.9968 0.0000 0.0000 0.0000 -77030.7874 0.0000 -77030.7874 -77030.7874 0.0000 -4240.7052 -4245.5987 329585.6008 -4240.7052 -4245.5987 LINE MINIMIZER BRACKET: DX 6.63914e-07 7.37682e-06 DU -0.00119809 0.00219237 DUDX 5.69037 7.84989 31.7183 PRESSURE: 3464 -4402.82 -72.1996 -53.2259 -72.1996 -4397.54 -7.57869 -53.2259 -7.57869 -3921.73 GPRESSURE: 3464 -4406.87 -72.3402 -52.0168 -69.949 -4406.73 -8.15959 -55.381 -6.52251 -3923.19 ENERGY: 3464 2601.3370 3621.2473 5541.8755 9.2920 -91231.5383 2426.9979 0.0000 0.0000 0.0000 -77030.7886 0.0000 -77030.7886 -77030.7886 0.0000 -4240.6991 -4245.5998 329585.6008 -4240.6991 -4245.5998 LINE MINIMIZER REDUCING GRADIENT FROM 3260.17 TO 3.26017 PRESSURE: 3465 -4400.51 -70.9651 -53.7242 -70.9651 -4398.63 -9.32288 -53.7242 -9.32288 -3915.87 GPRESSURE: 3465 -4405.12 -72.1099 -52.4506 -70.1055 -4410.32 -9.37174 -55.2772 -7.61452 -3918.17 ENERGY: 3465 2600.7630 3621.0282 5541.8697 9.2890 -91232.5460 2427.6402 0.0000 0.0000 0.0000 -77031.9559 0.0000 -77031.9559 -77031.9559 0.0000 -4238.3354 -4244.5372 329585.6008 -4238.3354 -4244.5372 PRESSURE: 3466 -4398.96 -69.729 -54.314 -69.729 -4400.54 -11.045 -54.314 -11.045 -3910.47 GPRESSURE: 3466 -4403.48 -71.8665 -52.9622 -70.2379 -4414.05 -10.5542 -55.2536 -8.67884 -3913.05 ENERGY: 3466 2600.8949 3621.0046 5541.8751 9.2965 -91233.5571 2428.3516 0.0000 0.0000 0.0000 -77032.1342 0.0000 -77032.1342 -77032.1342 0.0000 -4236.6545 -4243.5290 329585.6008 -4236.6545 -4243.5290 PRESSURE: 3467 -4398.08 -67.3054 -55.4821 -67.3054 -4406.74 -14.5017 -55.4821 -14.5017 -3901.85 GPRESSURE: 3467 -4400.51 -71.3749 -53.942 -70.5019 -4421.89 -12.9045 -55.1352 -10.7974 -3903.3 ENERGY: 3467 2603.2794 3621.5446 5541.9195 9.3432 -91235.7754 2429.9891 0.0000 0.0000 0.0000 -77029.6996 0.0000 -77029.6996 -77029.6996 0.0000 -4235.5539 -4241.8958 329585.6008 -4235.5539 -4241.8958 LINE MINIMIZER BRACKET: DX 0.000506163 0.00101233 DU -0.17831 2.4346 DUDX -1342.22 579.838 4440.49 PRESSURE: 3468 -4399.41 -70.1147 -54.1214 -70.1147 -4399.9 -10.5316 -54.1214 -10.5316 -3912.07 GPRESSURE: 3468 -4404.04 -71.9477 -52.7966 -70.1984 -4412.91 -10.2057 -55.2532 -8.36944 -3914.63 ENERGY: 3468 2600.7782 3620.9910 5541.8722 9.2930 -91233.2621 2428.1229 0.0000 0.0000 0.0000 -77032.2047 0.0000 -77032.2047 -77032.2047 0.0000 -4237.1274 -4243.8613 329585.6008 -4237.1274 -4243.8613 LINE MINIMIZER BRACKET: DX 0.000348729 0.000157433 DU -0.248755 0.070445 DUDX -1342.22 -18.3627 579.838 PRESSURE: 3469 -4399.37 -70.0719 -54.1452 -70.0719 -4399.96 -10.5718 -54.1452 -10.5718 -3911.91 GPRESSURE: 3469 -4403.99 -71.9357 -52.8178 -70.1979 -4413.03 -10.2289 -55.2581 -8.38874 -3914.47 ENERGY: 3469 2600.7868 3620.9915 5541.8725 9.2933 -91233.2948 2428.1454 0.0000 0.0000 0.0000 -77032.2052 0.0000 -77032.2052 -77032.2052 0.0000 -4237.0810 -4243.8314 329585.6008 -4237.0810 -4243.8314 LINE MINIMIZER BRACKET: DX 1.57433e-05 0.00014169 DU -0.00055141 0.0709964 DUDX -18.3627 41.4268 579.838 PRESSURE: 3470 -4399.39 -70.0837 -54.1375 -70.0837 -4399.94 -10.5604 -54.1375 -10.5604 -3911.95 GPRESSURE: 3470 -4404.01 -71.939 -52.811 -70.1985 -4413 -10.2219 -55.2554 -8.38297 -3914.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 2600.7844 3620.9914 5541.8724 9.2933 -91233.2846 2428.1393 0.0000 0.0000 0.0000 -77032.2038 0.0000 -77032.2038 -77032.2038 0.0000 -4237.0918 -4243.8379 329585.6008 -4237.0918 -4243.8379 LINE MINIMIZER BRACKET: DX 4.26541e-06 0.00014169 DU -0.00146684 0.0709964 DUDX 25.2226 41.4268 579.838 PRESSURE: 3471 -4399.37 -70.0719 -54.1452 -70.0719 -4399.96 -10.5718 -54.1452 -10.5718 -3911.91 GPRESSURE: 3471 -4403.99 -71.9357 -52.8178 -70.1979 -4413.03 -10.2289 -55.2581 -8.38874 -3914.47 ENERGY: 3471 2600.7868 3620.9915 5541.8725 9.2933 -91233.2948 2428.1454 0.0000 0.0000 0.0000 -77032.2052 0.0000 -77032.2052 -77032.2052 0.0000 -4237.0810 -4243.8314 329585.6008 -4237.0810 -4243.8314 LINE MINIMIZER REDUCING GRADIENT FROM 3138.14 TO 3.13814 PRESSURE: 3472 -4403.98 -71.2081 -53.8377 -71.2081 -4403 -9.71533 -53.8377 -9.71533 -3916.87 GPRESSURE: 3472 -4403.3 -72.7721 -52.3706 -71.321 -4410.85 -9.55466 -54.2077 -7.25981 -3914.2 ENERGY: 3472 2602.4060 3621.0567 5541.8173 9.2822 -91236.9640 2428.9938 0.0000 0.0000 0.0000 -77033.4080 0.0000 -77033.4080 -77033.4080 0.0000 -4241.2826 -4242.7861 329585.6008 -4241.2826 -4242.7861 PRESSURE: 3473 -4409.22 -72.2837 -53.5132 -72.2837 -4406.73 -8.92779 -53.5132 -8.92779 -3922.48 GPRESSURE: 3473 -4402.62 -73.5329 -51.9081 -72.367 -4408.73 -8.95044 -53.125 -6.1878 -3914.04 ENERGY: 3473 2604.6005 3621.2937 5541.7755 9.2885 -91240.6500 2429.9090 0.0000 0.0000 0.0000 -77033.7829 0.0000 -77033.7829 -77033.7829 0.0000 -4246.1446 -4241.7992 329585.6008 -4246.1446 -4241.7992 PRESSURE: 3474 -4421.85 -74.4897 -52.7927 -74.4897 -4416.18 -7.29377 -52.7927 -7.29377 -3935.43 GPRESSURE: 3474 -4401.56 -75.0723 -50.8892 -74.4877 -4404.53 -7.67073 -50.8479 -3.97356 -3913.82 ENERGY: 3474 2610.7188 3622.2839 5541.7316 9.3525 -91248.0548 2431.9467 0.0000 0.0000 0.0000 -77032.0214 0.0000 -77032.0214 -77032.0214 0.0000 -4257.8235 -4239.9723 329585.6008 -4257.8235 -4239.9723 LINE MINIMIZER BRACKET: DX 0.000509007 0.00101801 DU -0.374877 1.76148 DUDX -1523.19 95.7804 3351.72 PRESSURE: 3475 -4408.68 -72.1797 -53.5319 -72.1797 -4406.31 -9.02836 -53.5319 -9.02836 -3921.9 GPRESSURE: 3475 -4402.7 -73.461 -51.9411 -72.2654 -4408.92 -9.03273 -53.2197 -6.31811 -3914.06 ENERGY: 3475 2604.3551 3621.2623 5541.7791 9.2871 -91240.2820 2429.8144 0.0000 0.0000 0.0000 -77033.7840 0.0000 -77033.7840 -77033.7840 0.0000 -4245.6303 -4241.8965 329585.6008 -4245.6303 -4241.8965 LINE MINIMIZER BRACKET: DX 0.000458106 5.09007e-05 DU -0.376027 0.00115038 DUDX -1523.19 -66.4525 95.7804 PRESSURE: 3476 -4408.89 -72.2101 -53.5211 -72.2101 -4406.48 -8.99886 -53.5211 -8.99886 -3922.11 GPRESSURE: 3476 -4402.68 -73.4793 -51.9252 -72.2947 -4408.86 -9.01058 -53.1805 -6.27699 -3914.05 ENERGY: 3476 2604.4460 3621.2738 5541.7777 9.2876 -91240.4235 2429.8496 0.0000 0.0000 0.0000 -77033.7888 0.0000 -77033.7888 -77033.7888 0.0000 -4245.8264 -4241.8651 329585.6008 -4245.8264 -4241.8651 LINE MINIMIZER BRACKET: DX 1.89914e-05 3.19093e-05 DU -0.00477702 0.00592739 DUDX -66.4525 -5.94579 95.7804 PRESSURE: 3477 -4408.92 -72.2176 -53.519 -72.2176 -4406.5 -8.99253 -53.519 -8.99253 -3922.15 GPRESSURE: 3477 -4402.67 -73.4846 -51.9222 -72.3024 -4408.85 -9.00555 -53.1735 -6.26865 -3914.05 ENERGY: 3477 2604.4613 3621.2758 5541.7775 9.2876 -91240.4437 2429.8556 0.0000 0.0000 0.0000 -77033.7859 0.0000 -77033.7859 -77033.7859 0.0000 -4245.8554 -4241.8558 329585.6008 -4245.8554 -4241.8558 LINE MINIMIZER BRACKET: DX 1.89914e-05 3.19093e-06 DU -0.00477702 0.00285335 DUDX -66.4525 -5.94579 4.22088 PRESSURE: 3478 -4408.89 -72.2103 -53.5209 -72.2103 -4406.48 -8.99822 -53.5209 -8.99822 -3922.12 GPRESSURE: 3478 -4402.68 -73.4793 -51.9249 -72.295 -4408.86 -9.01014 -53.1797 -6.27616 -3914.05 ENERGY: 3478 2604.4475 3621.2740 5541.7777 9.2876 -91240.4252 2429.8502 0.0000 0.0000 0.0000 -77033.7882 0.0000 -77033.7882 -77033.7882 0.0000 -4245.8289 -4241.8638 329585.6008 -4245.8289 -4241.8638 LINE MINIMIZER BRACKET: DX 1.89914e-05 3.19093e-07 DU -0.00477702 0.000625501 DUDX -66.4525 -5.94579 -4.92527 PRESSURE: 3479 -4408.89 -72.2101 -53.5211 -72.2101 -4406.48 -8.99887 -53.5211 -8.99887 -3922.11 GPRESSURE: 3479 -4402.68 -73.4793 -51.9252 -72.2947 -4408.86 -9.01059 -53.1805 -6.27699 -3914.05 ENERGY: 3479 2604.4460 3621.2738 5541.7777 9.2876 -91240.4235 2429.8496 0.0000 0.0000 0.0000 -77033.7888 0.0000 -77033.7888 -77033.7888 0.0000 -4245.8264 -4241.8651 329585.6008 -4245.8264 -4241.8651 LINE MINIMIZER REDUCING GRADIENT FROM 3158.23 TO 3.15823 PRESSURE: 3480 -4410.64 -72.1985 -54.0314 -72.1985 -4409.7 -7.67266 -54.0314 -7.67266 -3926.87 GPRESSURE: 3480 -4401.87 -72.0528 -52.4199 -71.2144 -4407.68 -8.2731 -53.4163 -5.11549 -3917.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 2605.0153 3621.2669 5541.6978 9.2989 -91243.2330 2430.9506 0.0000 0.0000 0.0000 -77035.0035 0.0000 -77035.0035 -77035.0035 0.0000 -4249.0673 -4242.2104 329585.6008 -4249.0673 -4242.2104 PRESSURE: 3481 -4413.15 -72.1988 -54.5063 -72.1988 -4413.56 -6.39834 -54.5063 -6.39834 -3932.23 GPRESSURE: 3481 -4401.23 -70.6144 -52.8685 -70.1228 -4406.51 -7.5698 -53.6044 -3.9885 -3920.17 ENERGY: 3481 2606.0755 3621.4416 5541.6290 9.3216 -91246.0821 2432.1178 0.0000 0.0000 0.0000 -77035.4966 0.0000 -77035.4966 -77035.4966 0.0000 -4252.9825 -4242.6376 329585.6008 -4252.9825 -4242.6376 PRESSURE: 3482 -4420.05 -72.2948 -55.4463 -72.2948 -4423.27 -3.92879 -55.4463 -3.92879 -3944.67 GPRESSURE: 3482 -4399.99 -67.7455 -53.7369 -67.9523 -4404.28 -6.22375 -53.9336 -1.78038 -3926.41 ENERGY: 3482 2609.6739 3622.3358 5541.5247 9.4009 -91251.7569 2434.6567 0.0000 0.0000 0.0000 -77034.1649 0.0000 -77034.1649 -77034.1649 0.0000 -4262.6646 -4243.5592 329585.6008 -4262.6646 -4243.5592 LINE MINIMIZER BRACKET: DX 0.000506954 0.00101391 DU -0.493149 1.33173 DUDX -1698.12 -233.496 2716 PRESSURE: 3483 -4413.69 -72.23 -54.5723 -72.23 -4414.44 -6.12682 -54.5723 -6.12682 -3933.36 GPRESSURE: 3483 -4401.07 -70.3523 -52.9277 -69.9318 -4406.31 -7.41223 -53.6113 -3.74649 -3920.78 ENERGY: 3483 2606.3466 3621.4983 5541.6166 9.3275 -91246.6447 2432.3593 0.0000 0.0000 0.0000 -77035.4965 0.0000 -77035.4965 -77035.4965 0.0000 -4253.8322 -4242.7189 329585.6008 -4253.8322 -4242.7189 LINE MINIMIZER BRACKET: DX 0.000506954 0.000101391 DU -0.493149 0.000163357 DUDX -1698.12 -233.496 60.2272 LINE MINIMIZER REDUCING GRADIENT FROM 3377.65 TO 3.37765 PRESSURE: 3484 -4408.4 -71.5757 -54.5488 -71.5757 -4410.67 -6.01462 -54.5488 -6.01462 -3921.1 GPRESSURE: 3484 -4400.1 -69.3352 -53.3434 -69.3185 -4404.4 -7.26539 -53.5173 -3.01051 -3914.56 ENERGY: 3484 2604.9403 3620.8914 5541.5819 9.3059 -91246.5621 2433.1798 0.0000 0.0000 0.0000 -77036.6627 0.0000 -77036.6627 -77036.6627 0.0000 -4246.7247 -4239.6859 329585.6008 -4246.7247 -4239.6859 PRESSURE: 3485 -4403.83 -70.8741 -54.5339 -70.8741 -4407.56 -5.90983 -54.5339 -5.90983 -3909.51 GPRESSURE: 3485 -4399.21 -68.2522 -53.7657 -68.6348 -4402.46 -7.11195 -53.4225 -2.26544 -3908.41 ENERGY: 3485 2604.1685 3620.4659 5541.5551 9.2914 -91246.4662 2434.0658 0.0000 0.0000 0.0000 -77036.9195 0.0000 -77036.9195 -77036.9195 0.0000 -4240.2999 -4236.6919 329585.6008 -4240.2999 -4236.6919 PRESSURE: 3486 -4396.9 -69.5669 -54.5174 -69.5669 -4403.69 -5.69652 -54.5174 -5.69652 -3888.59 GPRESSURE: 3486 -4397.65 -66.1195 -54.6169 -67.3127 -4398.91 -6.77006 -53.236 -0.743161 -3896.59 ENERGY: 3486 2604.5337 3620.1590 5541.5247 9.2835 -91246.4332 2436.0412 0.0000 0.0000 0.0000 -77034.8911 0.0000 -77034.8911 -77034.8911 0.0000 -4229.7263 -4231.0494 329585.6008 -4229.7263 -4231.0494 LINE MINIMIZER BRACKET: DX 0.000481766 0.000963532 DU -0.256729 2.02839 DUDX -1566.03 250.903 3907.88 PRESSURE: 3487 -4404.5 -70.9789 -54.5434 -70.9789 -4407.98 -5.92035 -54.5434 -5.92035 -3911.26 GPRESSURE: 3487 -4399.33 -68.4197 -53.7045 -68.7395 -4402.74 -7.13148 -53.4434 -2.38039 -3909.34 ENERGY: 3487 2604.2493 3620.5218 5541.5588 9.2932 -91246.4533 2433.9195 0.0000 0.0000 0.0000 -77036.9105 0.0000 -77036.9105 -77036.9105 0.0000 -4241.2482 -4237.1351 329585.6008 -4241.2482 -4237.1351 LINE MINIMIZER BRACKET: DX 7.71097e-05 0.000963532 DU -0.00900058 2.02839 DUDX -40.2554 250.903 3907.88 PRESSURE: 3488 -4404.06 -70.9033 -54.5344 -70.9033 -4407.71 -5.91677 -54.5344 -5.91677 -3910.11 GPRESSURE: 3488 -4399.25 -68.3037 -53.743 -68.6641 -4402.56 -7.12196 -53.427 -2.30716 -3908.73 ENERGY: 3488 2604.1943 3620.4845 5541.5563 9.2920 -91246.4666 2434.0157 0.0000 0.0000 0.0000 -77036.9238 0.0000 -77036.9238 -77036.9238 0.0000 -4240.6272 -4236.8488 329585.6008 -4240.6272 -4236.8488 LINE MINIMIZER BRACKET: DX 5.07963e-05 2.63134e-05 DU -0.0133274 0.00432679 DUDX -40.2554 151.539 250.903 PRESSURE: 3489 -4404.14 -70.9157 -54.5396 -70.9157 -4407.76 -5.91684 -54.5396 -5.91684 -3910.33 GPRESSURE: 3489 -4399.27 -68.3232 -53.7394 -68.6762 -4402.6 -7.123 -53.4334 -2.31975 -3908.85 ENERGY: 3489 2604.2038 3620.4912 5541.5568 9.2922 -91246.4677 2433.9981 0.0000 0.0000 0.0000 -77036.9256 0.0000 -77036.9256 -77036.9256 0.0000 -4240.7444 -4236.9053 329585.6008 -4240.7444 -4236.9053 LINE MINIMIZER BRACKET: DX 4.14976e-05 9.2987e-06 DU -0.0151289 0.00180156 DUDX -40.2554 116.412 151.539 PRESSURE: 3490 -4404.18 -70.9206 -54.5379 -70.9206 -4407.79 -5.91103 -54.5379 -5.91103 -3910.44 GPRESSURE: 3490 -4399.27 -68.3322 -53.7331 -68.6814 -4402.61 -7.11803 -53.4323 -2.32087 -3908.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 2604.2091 3620.4948 5541.5570 9.2923 -91246.4619 2433.9885 0.0000 0.0000 0.0000 -77036.9201 0.0000 -77036.9201 -77036.9201 0.0000 -4240.8004 -4236.9281 329585.6008 -4240.8004 -4236.9281 LINE MINIMIZER BRACKET: DX 5.02179e-06 9.2987e-06 DU -0.00545731 0.00180156 DUDX 97.4411 116.412 151.539 PRESSURE: 3491 -4404.14 -70.9157 -54.5396 -70.9157 -4407.76 -5.91684 -54.5396 -5.91684 -3910.33 GPRESSURE: 3491 -4399.27 -68.3232 -53.7394 -68.6762 -4402.6 -7.123 -53.4334 -2.31976 -3908.85 ENERGY: 3491 2604.2038 3620.4912 5541.5568 9.2922 -91246.4677 2433.9981 0.0000 0.0000 0.0000 -77036.9256 0.0000 -77036.9256 -77036.9256 0.0000 -4240.7444 -4236.9053 329585.6008 -4240.7444 -4236.9053 LINE MINIMIZER REDUCING GRADIENT FROM 3507.89 TO 3.50789 PRESSURE: 3492 -4398.54 -70.7179 -53.9365 -70.7179 -4399.35 -6.81559 -53.9365 -6.81559 -3904.33 GPRESSURE: 3492 -4398.89 -69.0521 -53.9991 -69.3182 -4397.53 -7.45957 -52.5794 -2.17669 -3907.42 ENERGY: 3492 2602.7565 3619.7486 5541.5356 9.2528 -91246.3678 2434.9396 0.0000 0.0000 0.0000 -77038.1346 0.0000 -77038.1346 -77038.1346 0.0000 -4234.0764 -4234.6131 329585.6008 -4234.0764 -4234.6131 PRESSURE: 3493 -4393.78 -70.4998 -53.3288 -70.4998 -4391.71 -7.69593 -53.3288 -7.69593 -3899.04 GPRESSURE: 3493 -4398.64 -69.7342 -54.2404 -69.9168 -4392.52 -7.76486 -51.7131 -1.99605 -3906.08 ENERGY: 3493 2601.8868 3619.1766 5541.5272 9.2320 -91246.2981 2435.9449 0.0000 0.0000 0.0000 -77038.5306 0.0000 -77038.5306 -77038.5306 0.0000 -4228.1782 -4232.4134 329585.6008 -4228.1782 -4232.4134 PRESSURE: 3494 -4386.76 -70.2397 -52.0974 -70.2397 -4378.86 -9.51252 -52.0974 -9.51252 -3890.44 GPRESSURE: 3494 -4398.58 -71.1972 -54.694 -71.2063 -4382.79 -8.4015 -49.9131 -1.65508 -3903.49 ENERGY: 3494 2601.8824 3618.5446 5541.5486 9.2463 -91246.2485 2438.1533 0.0000 0.0000 0.0000 -77036.8734 0.0000 -77036.8734 -77036.8734 0.0000 -4218.6859 -4228.2892 329585.6008 -4218.6859 -4228.2892 LINE MINIMIZER BRACKET: DX 0.000466928 0.000933856 DU -0.395996 1.65726 DUDX -1747.05 18.2159 3569.73 PRESSURE: 3495 -4394.21 -70.5379 -53.3964 -70.5379 -4392.46 -7.60454 -53.3964 -7.60454 -3899.53 GPRESSURE: 3495 -4398.66 -69.6832 -54.2249 -69.8757 -4393.03 -7.73198 -51.8051 -2.01314 -3906.2 ENERGY: 3495 2601.9478 3619.2261 5541.5275 9.2332 -91246.3044 2435.8415 0.0000 0.0000 0.0000 -77038.5283 0.0000 -77038.5283 -77038.5283 0.0000 -4228.7342 -4232.6303 329585.6008 -4228.7342 -4232.6303 LINE MINIMIZER BRACKET: DX 4.66928e-05 0.000933856 DU -0.00230922 1.65726 DUDX -158.394 18.2159 3569.73 PRESSURE: 3496 -4393.84 -70.5031 -53.3401 -70.5031 -4391.82 -7.68271 -53.3401 -7.68271 -3899.11 GPRESSURE: 3496 -4398.65 -69.7258 -54.2401 -69.9093 -4392.59 -7.75908 -51.7278 -1.9975 -3906.1 ENERGY: 3496 2601.8947 3619.1831 5541.5272 9.2321 -91246.3041 2435.9309 0.0000 0.0000 0.0000 -77038.5359 0.0000 -77038.5359 -77038.5359 0.0000 -4228.2585 -4232.4484 329585.6008 -4228.2585 -4232.4484 LINE MINIMIZER BRACKET: DX 4.04084e-05 6.28441e-06 DU -0.00759124 0.00528201 DUDX -158.394 -5.54946 18.2159 PRESSURE: 3497 -4393.83 -70.5037 -53.3354 -70.5037 -4391.8 -7.68652 -53.3354 -7.68652 -3899.1 GPRESSURE: 3497 -4398.65 -69.7275 -54.2368 -69.9108 -4392.58 -7.76231 -51.7228 -1.99945 -3906.09 ENERGY: 3497 2601.8939 3619.1825 5541.5272 9.2321 -91246.3000 2435.9323 0.0000 0.0000 0.0000 -77038.5319 0.0000 -77038.5319 -77038.5319 0.0000 -4228.2464 -4232.4409 329585.6008 -4228.2464 -4232.4409 LINE MINIMIZER BRACKET: DX 4.04084e-05 6.28441e-07 DU -0.00759124 0.00403117 DUDX -158.394 -5.54946 -3.17401 PRESSURE: 3498 -4393.84 -70.5031 -53.3401 -70.5031 -4391.82 -7.68271 -53.3401 -7.68271 -3899.11 GPRESSURE: 3498 -4398.65 -69.7258 -54.2401 -69.9093 -4392.59 -7.75907 -51.7278 -1.99751 -3906.1 ENERGY: 3498 2601.8947 3619.1831 5541.5272 9.2321 -91246.3041 2435.9309 0.0000 0.0000 0.0000 -77038.5359 0.0000 -77038.5359 -77038.5359 0.0000 -4228.2585 -4232.4484 329585.6008 -4228.2585 -4232.4484 LINE MINIMIZER REDUCING GRADIENT FROM 3365.38 TO 3.36538 PRESSURE: 3499 -4394.55 -70.1063 -54.383 -70.1063 -4395.67 -7.88566 -54.383 -7.88566 -3905.88 GPRESSURE: 3499 -4397.29 -69.5437 -55.5715 -69.488 -4394.66 -8.18972 -52.5133 -2.40639 -3909.74 ENERGY: 3499 2602.7327 3619.0780 5541.4971 9.2195 -91249.5666 2437.2233 0.0000 0.0000 0.0000 -77039.8161 0.0000 -77039.8161 -77039.8161 0.0000 -4232.0359 -4233.8969 329585.6008 -4232.0359 -4233.8969 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: 3500 -4396.01 -69.7256 -55.4135 -69.7256 -4400.07 -8.04383 -55.4135 -8.04383 -3913.42 GPRESSURE: 3500 -4396.05 -69.3409 -56.8881 -69.0572 -4396.62 -8.56418 -53.274 -2.76062 -3913.56 TIMING: 3500 CPU: 34.591, 0.0098376/step Wall: 34.591, 0.00983758/step, 0.00136633 hours remaining, 3658.347656 MB of memory 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 2604.0642 3619.1220 5541.4783 9.2237 -91252.8364 2438.5705 0.0000 0.0000 0.0000 -77040.3777 0.0000 -77040.3777 -77040.3777 0.0000 -4236.4994 -4235.4107 329585.6008 -4236.4994 -4235.4107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 PRESSURE: 3501 -4400.81 -68.9393 -57.5156 -68.9393 -4411.14 -8.61229 -57.5156 -8.61229 -3930.37 GPRESSURE: 3501 -4393.55 -68.8371 -59.5359 -68.0886 -4400.85 -9.53935 -54.8218 -3.69169 -3921.32 ENERGY: 3501 2608.2105 3619.6581 5541.4756 9.2834 -91259.3602 2441.4341 0.0000 0.0000 0.0000 -77039.2987 0.0000 -77039.2987 -77039.2987 0.0000 -4247.4382 -4238.5754 329585.6008 -4247.4382 -4238.5754 LINE MINIMIZER BRACKET: DX 0.000482294 0.000964587 DU -0.561621 1.079 DUDX -1897.96 -426.303 2536.27 PRESSURE: 3502 -4396.49 -69.6305 -55.7086 -69.6305 -4401.42 -8.13627 -55.7086 -8.13627 -3915.58 GPRESSURE: 3502 -4395.67 -69.295 -57.2592 -68.9422 -4397.19 -8.71364 -53.4937 -2.90649 -3914.59 ENERGY: 3502 2604.5186 3619.1604 5541.4752 9.2279 -91253.7222 2438.9520 0.0000 0.0000 0.0000 -77040.3881 0.0000 -77040.3881 -77040.3881 0.0000 -4237.8308 -4235.8173 329585.6008 -4237.8308 -4235.8173 LINE MINIMIZER BRACKET: DX 0.000133084 0.000831503 DU -0.0104345 1.08943 DUDX -426.303 -19.0564 2536.27 PRESSURE: 3503 -4396.81 -69.5384 -55.8895 -69.5384 -4402.26 -8.19051 -55.8895 -8.19051 -3916.95 GPRESSURE: 3503 -4395.43 -69.2297 -57.4895 -68.8388 -4397.5 -8.80513 -53.6264 -2.99318 -3915.24 ENERGY: 3503 2604.8216 3619.1902 5541.4737 9.2311 -91254.2629 2439.1925 0.0000 0.0000 0.0000 -77040.3538 0.0000 -77040.3538 -77040.3538 0.0000 -4238.6740 -4236.0584 329585.6008 -4238.6740 -4236.0584 LINE MINIMIZER BRACKET: DX 0.000133084 8.31503e-05 DU -0.0104345 0.0343258 DUDX -426.303 -19.0564 235.55 PRESSURE: 3504 -4396.52 -69.6212 -55.7161 -69.6212 -4401.51 -8.13445 -55.7161 -8.13445 -3915.72 GPRESSURE: 3504 -4395.64 -69.2883 -57.2716 -68.9316 -4397.22 -8.7159 -53.4965 -2.90769 -3914.66 ENERGY: 3504 2604.5482 3619.1632 5541.4750 9.2282 -91253.7769 2438.9760 0.0000 0.0000 0.0000 -77040.3864 0.0000 -77040.3864 -77040.3864 0.0000 -4237.9151 -4235.8422 329585.6008 -4237.9151 -4235.8422 LINE MINIMIZER BRACKET: DX 0.000133084 8.31503e-06 DU -0.0104345 0.00176846 DUDX -426.303 -19.0564 6.368 PRESSURE: 3505 -4396.5 -69.6312 -55.7117 -69.6312 -4401.43 -8.13462 -55.7117 -8.13462 -3915.6 GPRESSURE: 3505 -4395.67 -69.2959 -57.2628 -68.9428 -4397.19 -8.71254 -53.4963 -2.90508 -3914.61 ENERGY: 3505 2604.5215 3619.1607 5541.4752 9.2279 -91253.7302 2438.9544 0.0000 0.0000 0.0000 -77040.3905 0.0000 -77040.3905 -77040.3905 0.0000 -4237.8423 -4235.8228 329585.6008 -4237.8423 -4235.8228 LINE MINIMIZER BRACKET: DX 8.31503e-07 7.48353e-06 DU -0.00238428 0.00415274 DUDX -19.0564 -16.5133 6.368 PRESSURE: 3506 -4396.5 -69.6309 -55.7117 -69.6309 -4401.44 -8.1333 -55.7117 -8.1333 -3915.61 GPRESSURE: 3506 -4395.67 -69.2958 -57.2633 -68.9423 -4397.2 -8.71166 -53.4961 -2.90419 -3914.61 ENERGY: 3506 2604.5242 3619.1609 5541.4752 9.2279 -91253.7366 2438.9565 0.0000 0.0000 0.0000 -77040.3919 0.0000 -77040.3919 -77040.3919 0.0000 -4237.8517 -4235.8269 329585.6008 -4237.8517 -4235.8269 LINE MINIMIZER BRACKET: DX 7.48353e-07 6.73518e-06 DU -0.00137268 0.00552542 DUDX -16.5133 -14.2353 6.368 PRESSURE: 3507 -4396.5 -69.627 -55.7105 -69.627 -4401.45 -8.13571 -55.7105 -8.13571 -3915.63 GPRESSURE: 3507 -4395.67 -69.2921 -57.2625 -68.9382 -4397.2 -8.71447 -53.4945 -2.90689 -3914.62 ENERGY: 3507 2604.5266 3619.1612 5541.4751 9.2279 -91253.7418 2438.9585 0.0000 0.0000 0.0000 -77040.3924 0.0000 -77040.3924 -77040.3924 0.0000 -4237.8593 -4235.8297 329585.6008 -4237.8593 -4235.8297 LINE MINIMIZER BRACKET: DX 6.73518e-07 6.06166e-06 DU -0.000553885 0.00607931 DUDX -14.2353 -12.1637 6.368 PRESSURE: 3508 -4396.51 -69.6266 -55.7119 -69.6266 -4401.45 -8.13594 -55.7119 -8.13594 -3915.64 GPRESSURE: 3508 -4395.67 -69.2919 -57.2642 -68.9376 -4397.2 -8.71497 -53.4955 -2.90733 -3914.63 ENERGY: 3508 2604.5287 3619.1614 5541.4751 9.2280 -91253.7458 2438.9602 0.0000 0.0000 0.0000 -77040.3923 0.0000 -77040.3923 -77040.3923 0.0000 -4237.8655 -4235.8316 329585.6008 -4237.8655 -4235.8316 LINE MINIMIZER BRACKET: DX 6.73518e-07 6.06166e-07 DU -0.000553885 9.37908e-05 DUDX -14.2353 -12.1637 -10.3084 PRESSURE: 3509 -4396.5 -69.627 -55.7105 -69.627 -4401.45 -8.13571 -55.7105 -8.13571 -3915.63 GPRESSURE: 3509 -4395.67 -69.2922 -57.2625 -68.9382 -4397.2 -8.71447 -53.4945 -2.90689 -3914.62 ENERGY: 3509 2604.5266 3619.1612 5541.4751 9.2279 -91253.7418 2438.9585 0.0000 0.0000 0.0000 -77040.3924 0.0000 -77040.3924 -77040.3924 0.0000 -4237.8593 -4235.8297 329585.6008 -4237.8593 -4235.8297 LINE MINIMIZER REDUCING GRADIENT FROM 4065 TO 4.065 PRESSURE: 3510 -4401.01 -69.8314 -56.5071 -69.8314 -4406.58 -5.99713 -56.5071 -5.99713 -3915.2 GPRESSURE: 3510 -4395.01 -68.7279 -57.4587 -68.5598 -4399 -7.75019 -54.074 -2.14292 -3910.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 2605.9899 3619.4776 5541.4434 9.2219 -91257.9181 2440.1441 0.0000 0.0000 0.0000 -77041.6413 0.0000 -77041.6413 -77041.6413 0.0000 -4240.9327 -4234.8090 329585.6008 -4240.9327 -4234.8090 PRESSURE: 3511 -4406.42 -70.1253 -57.2907 -70.1253 -4412.76 -3.79321 -57.2907 -3.79321 -3915.68 GPRESSURE: 3511 -4394.5 -68.2123 -57.6354 -68.2474 -4401.04 -6.70945 -54.635 -1.30684 -3906.43 ENERGY: 3511 2608.0940 3620.0184 5541.4234 9.2238 -91262.1970 2441.3937 0.0000 0.0000 0.0000 -77042.0437 0.0000 -77042.0437 -77042.0437 0.0000 -4244.9525 -4233.9877 329585.6008 -4244.9525 -4233.9877 PRESSURE: 3512 -4419.9 -70.8585 -59.0259 -70.8585 -4427.46 0.583622 -59.0259 0.583622 -3919.04 GPRESSURE: 3512 -4393.84 -67.2407 -58.115 -67.6714 -4405.15 -4.63929 -55.8746 0.354643 -3898.76 ENERGY: 3512 2614.2335 3621.7731 5541.4190 9.2520 -91270.7536 2444.0911 0.0000 0.0000 0.0000 -77039.9849 0.0000 -77039.9849 -77039.9849 0.0000 -4255.4668 -4232.5835 329585.6008 -4255.4668 -4232.5835 LINE MINIMIZER BRACKET: DX 0.000436318 0.000872636 DU -0.402453 2.05883 DUDX -1935.84 201.191 4510.62 PRESSURE: 3513 -4405.82 -70.0927 -57.2213 -70.0927 -4412.08 -4.00231 -57.2213 -4.00231 -3915.59 GPRESSURE: 3513 -4394.52 -68.2617 -57.6249 -68.2777 -4400.82 -6.80287 -54.5894 -1.38153 -3906.81 ENERGY: 3513 2607.8547 3619.9542 5541.4249 9.2233 -91261.7554 2441.2658 0.0000 0.0000 0.0000 -77042.0325 0.0000 -77042.0325 -77042.0325 0.0000 -4244.4973 -4234.0506 329585.6008 -4244.4973 -4234.0506 LINE MINIMIZER BRACKET: DX 4.36318e-05 0.000872636 DU -0.011196 2.05883 DUDX -12.7757 201.191 4510.62 PRESSURE: 3514 -4406.29 -70.1147 -57.2718 -70.1147 -4412.6 -3.84205 -57.2718 -3.84205 -3915.66 GPRESSURE: 3514 -4394.5 -68.2202 -57.6294 -68.2505 -4400.99 -6.73331 -54.6218 -1.3263 -3906.51 ENERGY: 3514 2608.0408 3620.0041 5541.4237 9.2237 -91262.0998 2441.3655 0.0000 0.0000 0.0000 -77042.0418 0.0000 -77042.0418 -77042.0418 0.0000 -4244.8515 -4234.0011 329585.6008 -4244.8515 -4234.0011 LINE MINIMIZER BRACKET: DX 9.58766e-06 0.000872636 DU -0.00186929 2.05883 DUDX 154.148 201.191 4510.62 PRESSURE: 3515 -4406.42 -70.1253 -57.2907 -70.1253 -4412.76 -3.79321 -57.2907 -3.79321 -3915.68 GPRESSURE: 3515 -4394.5 -68.2123 -57.6354 -68.2474 -4401.04 -6.70945 -54.635 -1.30684 -3906.43 ENERGY: 3515 2608.0940 3620.0184 5541.4234 9.2238 -91262.1970 2441.3937 0.0000 0.0000 0.0000 -77042.0437 0.0000 -77042.0437 -77042.0437 0.0000 -4244.9525 -4233.9877 329585.6008 -4244.9525 -4233.9877 LINE MINIMIZER REDUCING GRADIENT FROM 3309.79 TO 3.30979 PRESSURE: 3516 -4404.65 -70.5501 -57.8401 -70.5501 -4408.9 -2.87732 -57.8401 -2.87732 -3913.71 GPRESSURE: 3516 -4393.53 -69.0127 -57.4237 -68.9713 -4399.53 -6.34314 -54.6789 -1.32655 -3904.96 ENERGY: 3516 2606.9571 3620.2626 5541.3755 9.2180 -91263.2820 2442.2547 0.0000 0.0000 0.0000 -77043.2140 0.0000 -77043.2140 -77043.2140 0.0000 -4242.4195 -4232.6720 329585.6008 -4242.4195 -4232.6720 PRESSURE: 3517 -4403.57 -71.0254 -58.3261 -71.0254 -4405.7 -1.9917 -58.3261 -1.9917 -3912.43 GPRESSURE: 3517 -4392.61 -69.8333 -57.139 -69.7191 -4398 -6.01718 -54.647 -1.3805 -3903.57 ENERGY: 3517 2606.3451 3620.6787 5541.3398 9.2274 -91264.3393 2443.1666 0.0000 0.0000 0.0000 -77043.5817 0.0000 -77043.5817 -77043.5817 0.0000 -4240.5665 -4231.3941 329585.6008 -4240.5665 -4231.3941 PRESSURE: 3518 -4403.74 -71.9988 -59.273 -71.9988 -4401.54 -0.282074 -59.273 -0.282074 -3911.88 GPRESSURE: 3518 -4391.16 -71.409 -56.5038 -71.1697 -4395.2 -5.45651 -54.5149 -1.58173 -3900.99 ENERGY: 3518 2606.7009 3622.0269 5541.3043 9.2916 -91266.5045 2445.1486 0.0000 0.0000 0.0000 -77042.0321 0.0000 -77042.0321 -77042.0321 0.0000 -4239.0553 -4229.1147 329585.6008 -4239.0553 -4229.1147 LINE MINIMIZER BRACKET: DX 0.000468798 0.000937596 DU -0.367637 1.54955 DUDX -1686.63 -58.2775 3220.49 PRESSURE: 3519 -4403.47 -71.1322 -58.4209 -71.1322 -4405.15 -1.84267 -58.4209 -1.84267 -3912.28 GPRESSURE: 3519 -4392.46 -70.0065 -57.0776 -69.8789 -4397.71 -5.97983 -54.6369 -1.42136 -3903.32 ENERGY: 3519 2606.2858 3620.7826 5541.3341 9.2310 -91264.5659 2443.3553 0.0000 0.0000 0.0000 -77043.5772 0.0000 -77043.5772 -77043.5772 0.0000 -4240.2992 -4231.1652 329585.6008 -4240.2992 -4231.1652 LINE MINIMIZER BRACKET: DX 0.000468798 9.37596e-05 DU -0.367637 0.00451298 DUDX -1686.63 -58.2775 268.133 PRESSURE: 3520 -4403.54 -71.0557 -58.3551 -71.0557 -4405.56 -1.95199 -58.3551 -1.95199 -3912.41 GPRESSURE: 3520 -4392.57 -69.8823 -57.1257 -69.7635 -4397.94 -6.00775 -54.6476 -1.39245 -3903.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 2606.3268 3620.7065 5541.3382 9.2283 -91264.4125 2443.2181 0.0000 0.0000 0.0000 -77043.5947 0.0000 -77043.5947 -77043.5947 0.0000 -4240.5036 -4231.3438 329585.6008 -4240.5036 -4231.3438 LINE MINIMIZER BRACKET: DX 2.56744e-05 6.80852e-05 DU -0.0129933 0.0175063 DUDX -58.2775 31.0927 268.133 PRESSURE: 3521 -4403.54 -71.0526 -58.3496 -71.0526 -4405.58 -1.95688 -58.3496 -1.95688 -3912.41 GPRESSURE: 3521 -4392.57 -69.8773 -57.1246 -69.7586 -4397.95 -6.00958 -54.645 -1.39216 -3903.52 ENERGY: 3521 2606.3286 3620.7037 5541.3383 9.2282 -91264.4043 2443.2129 0.0000 0.0000 0.0000 -77043.5926 0.0000 -77043.5926 -77043.5926 0.0000 -4240.5086 -4231.3475 329585.6008 -4240.5086 -4231.3475 LINE MINIMIZER BRACKET: DX 2.56744e-06 6.80852e-05 DU -0.0021168 0.0175063 DUDX 22.1573 31.0927 268.133 PRESSURE: 3522 -4403.54 -71.0557 -58.3551 -71.0557 -4405.56 -1.95199 -58.3551 -1.95199 -3912.41 GPRESSURE: 3522 -4392.57 -69.8823 -57.1257 -69.7635 -4397.94 -6.00775 -54.6476 -1.39245 -3903.52 ENERGY: 3522 2606.3268 3620.7065 5541.3382 9.2283 -91264.4125 2443.2181 0.0000 0.0000 0.0000 -77043.5947 0.0000 -77043.5947 -77043.5947 0.0000 -4240.5036 -4231.3438 329585.6008 -4240.5036 -4231.3438 LINE MINIMIZER REDUCING GRADIENT FROM 3305.9 TO 3.3059 PRESSURE: 3523 -4394.51 -69.9086 -60.2555 -69.9086 -4401.45 -3.31927 -60.2555 -3.31927 -3909.65 GPRESSURE: 3523 -4388.91 -70.177 -59.0428 -69.7207 -4399.58 -6.71487 -56.3318 -2.46713 -3904.57 ENERGY: 3523 2604.0895 3620.5126 5541.2823 9.2359 -91263.8342 2444.0144 0.0000 0.0000 0.0000 -77044.6994 0.0000 -77044.6994 -77044.6994 0.0000 -4235.2003 -4231.0181 329585.6008 -4235.2003 -4231.0181 PRESSURE: 3524 -4386.11 -68.754 -62.176 -68.754 -4398.12 -4.67871 -62.176 -4.67871 -3907.65 GPRESSURE: 3524 -4385.26 -70.4336 -60.97 -69.6405 -4401.36 -7.4232 -58.0261 -3.54301 -3905.79 ENERGY: 3524 2602.4426 3620.4778 5541.2389 9.2670 -91263.2823 2444.8571 0.0000 0.0000 0.0000 -77044.9989 0.0000 -77044.9989 -77044.9989 0.0000 -4230.6255 -4230.8029 329585.6008 -4230.6255 -4230.8029 PRESSURE: 3525 -4371.53 -66.6287 -65.9833 -66.6287 -4393.63 -7.32831 -65.9833 -7.32831 -3905.71 GPRESSURE: 3525 -4378.33 -71.0272 -64.7617 -69.5805 -4405.15 -8.79157 -61.3288 -5.65435 -3908.52 ENERGY: 3525 2600.9224 3620.8860 5541.1895 9.3994 -91262.2259 2446.6866 0.0000 0.0000 0.0000 -77043.1419 0.0000 -77043.1419 -77043.1419 0.0000 -4223.6214 -4230.6676 329585.6008 -4223.6214 -4230.6676 LINE MINIMIZER BRACKET: DX 0.000475019 0.000950038 DU -0.29945 1.85697 DUDX -1577.62 154.337 3638.08 PRESSURE: 3526 -4386.9 -68.8565 -61.991 -68.8565 -4398.41 -4.52445 -61.991 -4.52445 -3907.82 GPRESSURE: 3526 -4385.6 -70.3949 -60.7839 -69.6357 -4401.17 -7.33412 -57.8635 -3.41569 -3905.66 ENERGY: 3526 2602.5807 3620.4741 5541.2427 9.2628 -91263.3295 2444.7707 0.0000 0.0000 0.0000 -77044.9984 0.0000 -77044.9984 -77044.9984 0.0000 -4231.0422 -4230.8106 329585.6008 -4231.0422 -4230.8106 LINE MINIMIZER BRACKET: DX 4.75019e-05 0.000950038 DU -0.000494895 1.85697 DUDX -19.1075 154.337 3638.08 PRESSURE: 3527 -4386.47 -68.7997 -62.0915 -68.7997 -4398.24 -4.60182 -62.0915 -4.60182 -3907.73 GPRESSURE: 3527 -4385.41 -70.4137 -60.8845 -69.6361 -4401.26 -7.37654 -57.9529 -3.47844 -3905.73 ENERGY: 3527 2602.5065 3620.4759 5541.2407 9.2650 -91263.3000 2444.8166 0.0000 0.0000 0.0000 -77044.9953 0.0000 -77044.9953 -77044.9953 0.0000 -4230.8147 -4230.8012 329585.6008 -4230.8147 -4230.8012 LINE MINIMIZER BRACKET: DX 2.22491e-05 0.000950038 DU -0.00353693 1.85697 DUDX 73.0959 154.337 3638.08 PRESSURE: 3528 -4386.11 -68.754 -62.176 -68.754 -4398.12 -4.67871 -62.176 -4.67871 -3907.65 GPRESSURE: 3528 -4385.26 -70.4336 -60.97 -69.6405 -4401.36 -7.4232 -58.0261 -3.543 -3905.79 ENERGY: 3528 2602.4426 3620.4778 5541.2389 9.2670 -91263.2823 2444.8571 0.0000 0.0000 0.0000 -77044.9989 0.0000 -77044.9989 -77044.9989 0.0000 -4230.6255 -4230.8029 329585.6008 -4230.6255 -4230.8029 LINE MINIMIZER REDUCING GRADIENT FROM 3400.52 TO 3.40052 PRESSURE: 3529 -4384.24 -68.949 -62.5764 -68.949 -4394.4 -4.57047 -62.5764 -4.57047 -3900.53 GPRESSURE: 3529 -4385.74 -70.6988 -62.0984 -70.197 -4399.63 -6.84152 -58.9666 -3.03167 -3902.11 ENERGY: 3529 2602.3349 3620.3879 5541.1862 9.2678 -91264.8287 2445.5074 0.0000 0.0000 0.0000 -77046.1446 0.0000 -77046.1446 -77046.1446 0.0000 -4226.3928 -4229.1597 329585.6008 -4226.3928 -4229.1597 PRESSURE: 3530 -4383.1 -69.1892 -63.0273 -69.1892 -4391.53 -4.53854 -63.0273 -4.53854 -3894.12 GPRESSURE: 3530 -4386.29 -70.965 -63.2636 -70.7623 -4398.06 -6.34387 -59.9328 -2.6006 -3898.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 2602.7687 3620.4516 5541.1440 9.2814 -91266.3960 2446.2059 0.0000 0.0000 0.0000 -77046.5445 0.0000 -77046.5445 -77046.5445 0.0000 -4222.9137 -4227.6223 329585.6008 -4222.9137 -4227.6223 PRESSURE: 3531 -4383.23 -69.6889 -63.8492 -69.6889 -4387.92 -4.39357 -63.8492 -4.39357 -3883.42 GPRESSURE: 3531 -4387.85 -71.3782 -65.47 -71.7863 -4395.05 -5.30638 -61.7389 -1.70322 -3891.61 ENERGY: 3531 2605.2636 3621.0404 5541.0906 9.3473 -91269.5757 2447.7532 0.0000 0.0000 0.0000 -77045.0806 0.0000 -77045.0806 -77045.0806 0.0000 -4218.1909 -4224.8378 329585.6008 -4218.1909 -4224.8378 LINE MINIMIZER BRACKET: DX 0.000456619 0.000913238 DU -0.399925 1.46388 DUDX -1743.66 -81.86 3262.05 PRESSURE: 3532 -4383 -69.2485 -63.1092 -69.2485 -4391.05 -4.52993 -63.1092 -4.52993 -3892.93 GPRESSURE: 3532 -4386.45 -71.0248 -63.4877 -70.8794 -4397.77 -6.24534 -60.1138 -2.5158 -3897.83 ENERGY: 3532 2602.9205 3620.4828 5541.1367 9.2857 -91266.7308 2446.3515 0.0000 0.0000 0.0000 -77046.5536 0.0000 -77046.5536 -77046.5536 0.0000 -4222.3301 -4227.3501 329585.6008 -4222.3301 -4227.3501 LINE MINIMIZER BRACKET: DX 9.13238e-05 0.000821914 DU -0.00909142 1.47297 DUDX -81.86 250.957 3262.05 PRESSURE: 3533 -4383.01 -69.2376 -63.0805 -69.2376 -4391.21 -4.5267 -63.0805 -4.5267 -3893.36 GPRESSURE: 3533 -4386.37 -71.0146 -63.4081 -70.848 -4397.87 -6.27395 -60.0499 -2.53954 -3898.07 ENERGY: 3533 2602.8637 3620.4709 5541.1393 9.2841 -91266.6035 2446.2991 0.0000 0.0000 0.0000 -77046.5465 0.0000 -77046.5465 -77046.5465 0.0000 -4222.5270 -4227.4383 329585.6008 -4222.5270 -4227.4383 LINE MINIMIZER BRACKET: DX 3.2693e-05 0.000821914 DU -0.00711875 1.47297 DUDX 131.796 250.957 3262.05 PRESSURE: 3534 -4383 -69.2485 -63.1092 -69.2485 -4391.05 -4.52993 -63.1092 -4.52993 -3892.93 GPRESSURE: 3534 -4386.45 -71.0248 -63.4877 -70.8794 -4397.77 -6.24534 -60.1138 -2.51581 -3897.83 ENERGY: 3534 2602.9205 3620.4828 5541.1367 9.2857 -91266.7308 2446.3515 0.0000 0.0000 0.0000 -77046.5536 0.0000 -77046.5536 -77046.5536 0.0000 -4222.3301 -4227.3501 329585.6008 -4222.3301 -4227.3501 LINE MINIMIZER REDUCING GRADIENT FROM 3964.77 TO 3.96477 PRESSURE: 3535 -4388.66 -70.2898 -62.0472 -70.2898 -4392.28 -4.18078 -62.0472 -4.18078 -3895.55 GPRESSURE: 3535 -4389.38 -70.7348 -62.935 -71.2639 -4395.55 -6.20323 -59.4266 -2.30335 -3898 ENERGY: 3535 2604.1939 3621.1020 5541.0874 9.2712 -91270.5688 2447.0046 0.0000 0.0000 0.0000 -77047.9098 0.0000 -77047.9098 -77047.9098 0.0000 -4225.4988 -4227.6441 329585.6008 -4225.4988 -4227.6441 PRESSURE: 3536 -4395.12 -71.3597 -60.9308 -71.3597 -4394.27 -3.79521 -60.9308 -3.79521 -3898.86 GPRESSURE: 3536 -4392.32 -70.4321 -62.3159 -71.6305 -4393.32 -6.13952 -58.6636 -2.07088 -3898.15 ENERGY: 3536 2605.8977 3621.8456 5541.0454 9.2618 -91274.3403 2447.7143 0.0000 0.0000 0.0000 -77048.5755 0.0000 -77048.5755 -77048.5755 0.0000 -4229.4176 -4227.9276 329585.6008 -4229.4176 -4227.9276 PRESSURE: 3537 -4410.53 -73.7183 -58.8755 -73.7183 -4400.99 -2.93953 -58.8755 -2.93953 -3908.01 GPRESSURE: 3537 -4398.35 -69.8678 -61.1979 -72.4384 -4389.19 -5.96849 -57.258 -1.56593 -3898.81 ENERGY: 3537 2610.6071 3623.7071 5540.9836 9.2581 -91281.9739 2449.3120 0.0000 0.0000 0.0000 -77048.1061 0.0000 -77048.1061 -77048.1061 0.0000 -4239.8425 -4228.7846 329585.6008 -4239.8425 -4228.7846 LINE MINIMIZER BRACKET: DX 0.000416045 0.00083209 DU -0.665696 0.469455 DUDX -2495.65 -1015.79 1988.61 PRESSURE: 3538 -4399.7 -72.0769 -60.2592 -72.0769 -4396.06 -3.49739 -60.2592 -3.49739 -3901.46 GPRESSURE: 3538 -4394.23 -70.2346 -61.9552 -71.8689 -4391.97 -6.05719 -58.2101 -1.88325 -3898.33 ENERGY: 3538 2607.2216 3622.3895 5541.0223 9.2584 -91276.7939 2448.2014 0.0000 0.0000 0.0000 -77048.7007 0.0000 -77048.7007 -77048.7007 0.0000 -4232.4079 -4228.1771 329585.6008 -4232.4079 -4228.1771 LINE MINIMIZER BRACKET: DX 0.000267481 0.000564608 DU -0.125218 0.594672 DUDX -1015.79 -56.9864 1988.61 PRESSURE: 3539 -4400.72 -72.2374 -60.1211 -72.2374 -4396.48 -3.44505 -60.1211 -3.44505 -3902 GPRESSURE: 3539 -4394.63 -70.1994 -61.8822 -71.927 -4391.68 -6.04869 -58.118 -1.85444 -3898.33 ENERGY: 3539 2607.5239 3622.5109 5541.0179 9.2579 -91277.2960 2448.3074 0.0000 0.0000 0.0000 -77048.6779 0.0000 -77048.6779 -77048.6779 0.0000 -4233.0641 -4228.2141 329585.6008 -4233.0641 -4228.2141 LINE MINIMIZER BRACKET: DX 0.000267481 5.64608e-05 DU -0.125218 0.022783 DUDX -1015.79 -56.9864 145.997 PRESSURE: 3540 -4399.8 -72.0949 -60.2455 -72.0949 -4396.1 -3.49719 -60.2455 -3.49719 -3901.5 GPRESSURE: 3540 -4394.26 -70.2328 -61.9479 -71.8771 -4391.94 -6.06095 -58.2013 -1.8853 -3898.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 2607.2514 3622.4015 5541.0219 9.2583 -91276.8400 2448.2120 0.0000 0.0000 0.0000 -77048.6948 0.0000 -77048.6948 -77048.6948 0.0000 -4232.4679 -4228.1759 329585.6008 -4232.4679 -4228.1759 LINE MINIMIZER BRACKET: DX 0.000267481 5.64608e-06 DU -0.125218 0.00591744 DUDX -1015.79 -56.9864 -36.7322 PRESSURE: 3541 -4399.7 -72.0769 -60.2592 -72.0769 -4396.06 -3.49739 -60.2592 -3.49739 -3901.46 GPRESSURE: 3541 -4394.23 -70.2346 -61.9552 -71.8689 -4391.97 -6.05719 -58.2101 -1.88326 -3898.33 ENERGY: 3541 2607.2216 3622.3895 5541.0223 9.2584 -91276.7939 2448.2014 0.0000 0.0000 0.0000 -77048.7007 0.0000 -77048.7007 -77048.7007 0.0000 -4232.4079 -4228.1771 329585.6008 -4232.4079 -4228.1771 LINE MINIMIZER REDUCING GRADIENT FROM 4474.36 TO 4.47436 PRESSURE: 3542 -4398.04 -70.8977 -60.4763 -70.8977 -4398.68 -3.49091 -60.4763 -3.49091 -3906.48 GPRESSURE: 3542 -4392.02 -68.589 -61.8733 -70.5845 -4392.98 -5.93887 -58.299 -1.52483 -3899.8 ENERGY: 3542 2606.9274 3622.6031 5541.0228 9.2285 -91278.4370 2448.6655 0.0000 0.0000 0.0000 -77049.9896 0.0000 -77049.9896 -77049.9896 0.0000 -4234.3959 -4228.2648 329585.6008 -4234.3959 -4228.2648 PRESSURE: 3543 -4397.41 -69.6837 -60.6565 -69.6837 -4402.31 -3.55147 -60.6565 -3.55147 -3912.33 GPRESSURE: 3543 -4390.07 -66.8543 -61.7472 -69.2111 -4394.19 -5.9063 -58.3343 -1.25226 -3901.35 ENERGY: 3543 2607.3313 3623.0174 5541.0346 9.2159 -91280.1377 2449.1910 0.0000 0.0000 0.0000 -77050.3474 0.0000 -77050.3474 -77050.3474 0.0000 -4237.3514 -4228.5360 329585.6008 -4237.3514 -4228.5360 PRESSURE: 3544 -4398.9 -67.503 -60.987 -67.503 -4412.49 -3.34791 -60.987 -3.34791 -3926.95 GPRESSURE: 3544 -4386.49 -63.4681 -61.4273 -66.5603 -4397.08 -5.56986 -58.3348 -0.447308 -3905.12 ENERGY: 3544 2610.2434 3624.4492 5541.0924 9.2422 -91283.6738 2450.4357 0.0000 0.0000 0.0000 -77048.2108 0.0000 -77048.2108 -77048.2108 0.0000 -4246.1157 -4229.5644 329585.6008 -4246.1157 -4229.5644 LINE MINIMIZER BRACKET: DX 0.000407579 0.000815158 DU -0.357796 2.1366 DUDX -2077.92 330.947 5197.1 PRESSURE: 3545 -4397.42 -69.8321 -60.6252 -69.8321 -4401.72 -3.52581 -60.6252 -3.52581 -3911.47 GPRESSURE: 3545 -4390.3 -67.0792 -61.7572 -69.3837 -4393.98 -5.89253 -58.3231 -1.27243 -3901.12 ENERGY: 3545 2607.2347 3622.9488 5541.0323 9.2166 -91279.8852 2449.1154 0.0000 0.0000 0.0000 -77050.3373 0.0000 -77050.3373 -77050.3373 0.0000 -4236.8705 -4228.4683 329585.6008 -4236.8705 -4228.4683 LINE MINIMIZER BRACKET: DX 5.57936e-05 0.000815158 DU -0.0101377 2.1366 DUDX 0.245575 330.947 5197.1 PRESSURE: 3546 -4397.41 -69.6837 -60.6565 -69.6837 -4402.31 -3.55147 -60.6565 -3.55147 -3912.33 GPRESSURE: 3546 -4390.07 -66.8543 -61.7472 -69.2111 -4394.19 -5.90631 -58.3343 -1.25226 -3901.35 ENERGY: 3546 2607.3313 3623.0174 5541.0346 9.2159 -91280.1377 2449.1910 0.0000 0.0000 0.0000 -77050.3475 0.0000 -77050.3475 -77050.3475 0.0000 -4237.3514 -4228.5360 329585.6008 -4237.3514 -4228.5360 LINE MINIMIZER REDUCING GRADIENT FROM 3491.54 TO 3.49154 PRESSURE: 3547 -4391.04 -68.8163 -60.1378 -68.8163 -4395.93 -3.56611 -60.1378 -3.56611 -3903.98 GPRESSURE: 3547 -4388.76 -66.4832 -61.0392 -69.1107 -4392.03 -4.88292 -58.2342 -0.313208 -3896.8 ENERGY: 3547 2605.6441 3622.0836 5541.0754 9.1989 -91278.8361 2449.3551 0.0000 0.0000 0.0000 -77051.4789 0.0000 -77051.4789 -77051.4789 0.0000 -4230.3159 -4225.8665 329585.6008 -4230.3159 -4225.8665 PRESSURE: 3548 -4385.58 -68.0848 -59.6057 -68.0848 -4390.34 -3.53859 -59.6057 -3.53859 -3896.36 GPRESSURE: 3548 -4387.7 -66.1931 -60.3103 -69.0964 -4389.96 -3.8424 -58.1208 0.639389 -3892.36 ENERGY: 3548 2604.5671 3621.3523 5541.1298 9.2067 -91277.5667 2449.5691 0.0000 0.0000 0.0000 -77051.7418 0.0000 -77051.7418 -77051.7418 0.0000 -4224.0924 -4223.3407 329585.6008 -4224.0924 -4223.3407 PRESSURE: 3549 -4376.75 -66.5673 -58.5435 -66.5673 -4381.17 -3.47396 -58.5435 -3.47396 -3883.24 GPRESSURE: 3549 -4385.61 -65.4093 -58.8533 -68.8683 -4385.74 -1.82915 -57.8981 2.47267 -3883.71 ENERGY: 3549 2604.2425 3620.4979 5541.2787 9.2962 -91274.8193 2450.1535 0.0000 0.0000 0.0000 -77049.3505 0.0000 -77049.3505 -77049.3505 0.0000 -4213.7180 -4218.3523 329585.6008 -4213.7180 -4218.3523 LINE MINIMIZER BRACKET: DX 0.000438772 0.000877544 DU -0.2629 2.3913 DUDX -1457.49 579.355 4668.83 PRESSURE: 3550 -4386.83 -68.2812 -59.7658 -68.2812 -4391.67 -3.54028 -59.7658 -3.54028 -3898.17 GPRESSURE: 3550 -4387.93 -66.2847 -60.5177 -69.1231 -4390.49 -4.09101 -58.1789 0.412432 -3893.45 TIMING: 3550 CPU: 35.0709, 0.0095985/step Wall: 35.0709, 0.00959852/step, 0.00119982 hours remaining, 3658.347656 MB of memory 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 2604.7753 3621.5133 5541.1152 9.2025 -91277.8841 2449.5118 0.0000 0.0000 0.0000 -77051.7661 0.0000 -77051.7661 -77051.7661 0.0000 -4225.5568 -4223.9581 329585.6008 -4225.5568 -4223.9581 LINE MINIMIZER BRACKET: DX 0.000330923 0.000107849 DU -0.28724 0.02434 DUDX -1457.49 78.1763 579.355 PRESSURE: 3551 -4387.2 -68.3373 -59.8087 -68.3373 -4392.06 -3.52812 -59.8087 -3.52812 -3898.71 GPRESSURE: 3551 -4387.98 -66.3088 -60.5765 -69.1251 -4390.63 -4.15526 -58.1901 0.354935 -3893.76 ENERGY: 3551 2604.8466 3621.5651 5541.1108 9.2015 -91277.9578 2449.4948 0.0000 0.0000 0.0000 -77051.7389 0.0000 -77051.7389 -77051.7389 0.0000 -4225.9876 -4224.1208 329585.6008 -4225.9876 -4224.1208 LINE MINIMIZER BRACKET: DX 3.30923e-05 0.000107849 DU -0.0272445 0.02434 DUDX -75.4505 78.1763 579.355 PRESSURE: 3552 -4386.87 -68.2839 -59.7725 -68.2839 -4391.7 -3.54212 -59.7725 -3.54212 -3898.23 GPRESSURE: 3552 -4387.94 -66.2844 -60.5261 -69.1205 -4390.5 -4.10053 -58.1824 0.403516 -3893.49 ENERGY: 3552 2604.7823 3621.5184 5541.1147 9.2024 -91277.8920 2449.5101 0.0000 0.0000 0.0000 -77051.7642 0.0000 -77051.7642 -77051.7642 0.0000 -4225.6003 -4223.9753 329585.6008 -4225.6003 -4223.9753 LINE MINIMIZER BRACKET: DX 3.30923e-06 0.000107849 DU -0.00197272 0.02434 DUDX 62.8478 78.1763 579.355 PRESSURE: 3553 -4386.83 -68.2812 -59.7658 -68.2812 -4391.67 -3.54028 -59.7658 -3.54028 -3898.17 GPRESSURE: 3553 -4387.93 -66.2847 -60.5177 -69.1231 -4390.49 -4.09099 -58.179 0.412426 -3893.45 ENERGY: 3553 2604.7753 3621.5133 5541.1152 9.2025 -91277.8841 2449.5118 0.0000 0.0000 0.0000 -77051.7661 0.0000 -77051.7661 -77051.7661 0.0000 -4225.5568 -4223.9581 329585.6008 -4225.5568 -4223.9581 LINE MINIMIZER REDUCING GRADIENT FROM 2488.75 TO 2.48875 PRESSURE: 3554 -4383.69 -68.4288 -58.1574 -68.4288 -4387.38 -5.03578 -58.1574 -5.03578 -3892.81 GPRESSURE: 3554 -4388.19 -66.8125 -59.3066 -69.8251 -4390.1 -4.56642 -57.334 -0.677402 -3893.33 ENERGY: 3554 2603.6774 3620.5931 5541.1259 9.2190 -91277.1175 2449.7500 0.0000 0.0000 0.0000 -77052.7522 0.0000 -77052.7522 -77052.7522 0.0000 -4221.2935 -4223.8721 329585.6008 -4221.2935 -4223.8721 PRESSURE: 3555 -4381.09 -68.6512 -56.5765 -68.6512 -4383.59 -6.52178 -56.5765 -6.52178 -3887.92 GPRESSURE: 3555 -4388.53 -67.3766 -58.1284 -70.5714 -4389.75 -5.05342 -56.5251 -1.78245 -3893.24 ENERGY: 3555 2603.0031 3619.7905 5541.1441 9.2463 -91276.3387 2450.0191 0.0000 0.0000 0.0000 -77053.1356 0.0000 -77053.1356 -77053.1356 0.0000 -4217.5326 -4223.8423 329585.6008 -4217.5326 -4223.8423 PRESSURE: 3556 -4377.5 -69.1096 -53.3522 -69.1096 -4377.76 -9.40132 -53.3522 -9.40132 -3879.86 GPRESSURE: 3556 -4389.49 -68.4075 -55.7163 -71.9646 -4389.41 -5.99988 -54.8701 -3.96661 -3893.53 ENERGY: 3556 2602.9219 3618.5377 5541.2027 9.3337 -91274.9055 2450.6534 0.0000 0.0000 0.0000 -77052.2560 0.0000 -77052.2560 -77052.2560 0.0000 -4211.7045 -4224.1426 329585.6008 -4211.7045 -4224.1426 LINE MINIMIZER BRACKET: DX 0.000529548 0.0010591 DU -0.383443 0.879628 DUDX -1385.17 -282.105 1925.15 PRESSURE: 3557 -4380.52 -68.7101 -56.1591 -68.7101 -4382.75 -6.88154 -56.1591 -6.88154 -3886.78 GPRESSURE: 3557 -4388.64 -67.5185 -57.8131 -70.755 -4389.7 -5.16365 -56.3039 -2.05168 -3893.25 ENERGY: 3557 2602.8994 3619.6057 5541.1499 9.2550 -91276.1589 2450.0924 0.0000 0.0000 0.0000 -77053.1567 0.0000 -77053.1567 -77053.1567 0.0000 -4216.6818 -4223.8663 329585.6008 -4216.6818 -4223.8663 LINE MINIMIZER BRACKET: DX 0.000134263 0.000924832 DU -0.0211255 0.900754 DUDX -282.105 -2.52182 1925.15 PRESSURE: 3558 -4380.16 -68.759 -55.8621 -68.759 -4382.19 -7.13248 -55.8621 -7.13248 -3886.01 GPRESSURE: 3558 -4388.73 -67.6209 -57.587 -70.8887 -4389.68 -5.24334 -56.1438 -2.23919 -3893.26 ENERGY: 3558 2602.8437 3619.4827 5541.1541 9.2614 -91276.0368 2450.1440 0.0000 0.0000 0.0000 -77053.1509 0.0000 -77053.1509 -77053.1509 0.0000 -4216.1170 -4223.8884 329585.6008 -4216.1170 -4223.8884 LINE MINIMIZER BRACKET: DX 0.000134263 9.24832e-05 DU -0.0211255 0.0058507 DUDX -282.105 -2.52182 190.114 PRESSURE: 3559 -4380.47 -68.7207 -56.1303 -68.7207 -4382.69 -6.91479 -56.1303 -6.91479 -3886.7 GPRESSURE: 3559 -4388.64 -67.5339 -57.7914 -70.7745 -4389.7 -5.1794 -56.289 -2.07858 -3893.25 ENERGY: 3559 2602.8932 3619.5932 5541.1503 9.2556 -91276.1437 2450.0975 0.0000 0.0000 0.0000 -77053.1539 0.0000 -77053.1539 -77053.1539 0.0000 -4216.6211 -4223.8649 329585.6008 -4216.6211 -4223.8649 LINE MINIMIZER BRACKET: DX 0.000134263 9.24832e-06 DU -0.0211255 0.00278238 DUDX -282.105 -2.52182 16.7416 PRESSURE: 3560 -4380.51 -68.7097 -56.1576 -68.7097 -4382.74 -6.88463 -56.1576 -6.88463 -3886.77 GPRESSURE: 3560 -4388.64 -67.5188 -57.8123 -70.7554 -4389.7 -5.16503 -56.304 -2.05394 -3893.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 2602.8987 3619.6044 5541.1499 9.2551 -91276.1575 2450.0929 0.0000 0.0000 0.0000 -77053.1566 0.0000 -77053.1566 -77053.1566 0.0000 -4216.6758 -4223.8662 329585.6008 -4216.6758 -4223.8662 LINE MINIMIZER BRACKET: DX 0.000134263 9.24832e-07 DU -0.0211255 0.000144292 DUDX -282.105 -2.52182 -0.598408 PRESSURE: 3561 -4380.52 -68.7101 -56.1591 -68.7101 -4382.75 -6.88154 -56.1591 -6.88154 -3886.78 GPRESSURE: 3561 -4388.64 -67.5185 -57.813 -70.755 -4389.7 -5.16365 -56.3039 -2.05167 -3893.25 ENERGY: 3561 2602.8994 3619.6057 5541.1499 9.2550 -91276.1589 2450.0924 0.0000 0.0000 0.0000 -77053.1567 0.0000 -77053.1567 -77053.1567 0.0000 -4216.6818 -4223.8663 329585.6008 -4216.6818 -4223.8663 LINE MINIMIZER REDUCING GRADIENT FROM 4565.62 TO 4.56562 PRESSURE: 3562 -4383.79 -68.1286 -56.3147 -68.1286 -4387.41 -6.18199 -56.3147 -6.18199 -3896.04 GPRESSURE: 3562 -4387.64 -67.039 -57.8526 -70.2851 -4391 -4.48162 -56.4909 -1.67901 -3898.88 ENERGY: 3562 2603.3195 3619.5022 5541.1355 9.2844 -91278.5395 2450.4638 0.0000 0.0000 0.0000 -77054.8342 0.0000 -77054.8342 -77054.8342 0.0000 -4222.4136 -4225.8430 329585.6008 -4222.4136 -4225.8430 PRESSURE: 3563 -4388.09 -67.6606 -56.4715 -67.6606 -4393.09 -5.43444 -56.4715 -5.43444 -3906.06 GPRESSURE: 3563 -4386.87 -66.6187 -57.8917 -69.8777 -4392.51 -3.79116 -56.6843 -1.30631 -3904.55 ENERGY: 3563 2604.3695 3619.5672 5541.1302 9.3213 -91280.9568 2450.8927 0.0000 0.0000 0.0000 -77055.6759 0.0000 -77055.6759 -77055.6759 0.0000 -4229.0798 -4227.9769 329585.6008 -4229.0798 -4227.9769 PRESSURE: 3564 -4399.45 -66.6747 -56.8114 -66.6747 -4407.21 -3.79135 -56.8114 -3.79135 -3928.62 GPRESSURE: 3564 -4385.68 -65.5638 -58.014 -68.8493 -4395.88 -2.37559 -57.1028 -0.541562 -3916.16 ENERGY: 3564 2608.3705 3620.2023 5541.1462 9.4180 -91285.7973 2451.9302 0.0000 0.0000 0.0000 -77054.7301 0.0000 -77054.7301 -77054.7301 0.0000 -4245.0903 -4232.5706 329585.6008 -4245.0903 -4232.5706 LINE MINIMIZER BRACKET: DX 0.000465903 0.000931806 DU -0.841762 0.9458 DUDX -2722.42 -870.518 2869.64 PRESSURE: 3565 -4390.37 -67.4077 -56.5776 -67.4077 -4396 -5.0579 -56.5776 -5.0579 -3910.98 GPRESSURE: 3565 -4386.54 -66.3734 -57.9477 -69.634 -4393.23 -3.45316 -56.8065 -1.11756 -3907.2 ENERGY: 3565 2605.0675 3619.6541 5541.1307 9.3409 -91282.0670 2451.1106 0.0000 0.0000 0.0000 -77055.7632 0.0000 -77055.7632 -77055.7632 0.0000 -4232.4512 -4228.9900 329585.6008 -4232.4512 -4228.9900 LINE MINIMIZER BRACKET: DX 0.000215099 0.000716707 DU -0.0872877 1.03309 DUDX -870.518 -11.904 2869.64 PRESSURE: 3566 -4391.19 -67.3328 -56.6058 -67.3328 -4397.05 -4.93216 -56.6058 -4.93216 -3912.66 GPRESSURE: 3566 -4386.45 -66.296 -57.958 -69.5615 -4393.5 -3.33999 -56.8395 -1.05588 -3908.09 ENERGY: 3566 2605.3301 3619.6910 5541.1313 9.3478 -91282.4489 2451.1860 0.0000 0.0000 0.0000 -77055.7628 0.0000 -77055.7628 -77055.7628 0.0000 -4233.6308 -4229.3470 329585.6008 -4233.6308 -4229.3470 LINE MINIMIZER BRACKET: DX 0.000215099 7.16707e-05 DU -0.0872877 0.00044237 DUDX -870.518 -11.904 274.858 PRESSURE: 3567 -4390.64 -67.3752 -56.5953 -67.3752 -4396.35 -5.0042 -56.5953 -5.0042 -3911.52 GPRESSURE: 3567 -4386.51 -66.3408 -57.9596 -69.602 -4393.33 -3.40327 -56.8269 -1.08469 -3907.48 ENERGY: 3567 2605.1523 3619.6658 5541.1309 9.3431 -91282.1909 2451.1353 0.0000 0.0000 0.0000 -77055.7635 0.0000 -77055.7635 -77055.7635 0.0000 -4232.8352 -4229.1050 329585.6008 -4232.8352 -4229.1050 LINE MINIMIZER BRACKET: DX 2.35991e-05 4.80716e-05 DU -0.000342307 0.000784677 DUDX -11.904 82.412 274.858 PRESSURE: 3568 -4390.53 -67.3804 -56.5867 -67.3804 -4396.21 -5.02638 -56.5867 -5.02638 -3911.29 GPRESSURE: 3568 -4386.52 -66.3463 -57.9537 -69.6068 -4393.29 -3.42392 -56.817 -1.09843 -3907.36 ENERGY: 3568 2605.1161 3619.6608 5541.1308 9.3422 -91282.1424 2451.1248 0.0000 0.0000 0.0000 -77055.7678 0.0000 -77055.7678 -77055.7678 0.0000 -4232.6765 -4229.0608 329585.6008 -4232.6765 -4229.0608 LINE MINIMIZER BRACKET: DX 1.35656e-05 1.00336e-05 DU -0.00459852 0.00425621 DUDX -11.904 42.2953 82.412 PRESSURE: 3569 -4390.51 -67.382 -56.5862 -67.382 -4396.19 -5.02804 -56.5862 -5.02804 -3911.27 GPRESSURE: 3569 -4386.52 -66.3478 -57.953 -69.6082 -4393.29 -3.42554 -56.8164 -1.09899 -3907.35 ENERGY: 3569 2605.1112 3619.6601 5541.1308 9.3420 -91282.1357 2451.1233 0.0000 0.0000 0.0000 -77055.7683 0.0000 -77055.7683 -77055.7683 0.0000 -4232.6549 -4229.0546 329585.6008 -4232.6549 -4229.0546 LINE MINIMIZER BRACKET: DX 1.2209e-05 1.35656e-06 DU -0.00505021 0.000451694 DUDX -11.904 36.8701 42.2953 PRESSURE: 3570 -4390.5 -67.3856 -56.5845 -67.3856 -4396.18 -5.02845 -56.5845 -5.02845 -3911.24 GPRESSURE: 3570 -4386.53 -66.3518 -57.9516 -69.6117 -4393.29 -3.42581 -56.8147 -1.09824 -3907.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 2605.1068 3619.6595 5541.1308 9.3419 -91282.1317 2451.1221 0.0000 0.0000 0.0000 -77055.7707 0.0000 -77055.7707 -77055.7707 0.0000 -4232.6379 -4229.0516 329585.6008 -4232.6379 -4229.0516 LINE MINIMIZER BRACKET: DX 1.09881e-05 1.2209e-06 DU -0.00745202 0.00240181 DUDX -11.904 31.9951 36.8701 PRESSURE: 3571 -4390.48 -67.3872 -56.5839 -67.3872 -4396.16 -5.03044 -56.5839 -5.03044 -3911.21 GPRESSURE: 3571 -4386.53 -66.3533 -57.9514 -69.6132 -4393.29 -3.42759 -56.814 -1.09924 -3907.32 ENERGY: 3571 2605.1029 3619.6589 5541.1308 9.3418 -91282.1257 2451.1209 0.0000 0.0000 0.0000 -77055.7704 0.0000 -77055.7704 -77055.7704 0.0000 -4232.6197 -4229.0459 329585.6008 -4232.6197 -4229.0459 LINE MINIMIZER BRACKET: DX 1.09881e-06 1.2209e-06 DU -0.000287417 0.00240181 DUDX 27.5984 31.9951 36.8701 PRESSURE: 3572 -4390.5 -67.3856 -56.5845 -67.3856 -4396.18 -5.02845 -56.5845 -5.02845 -3911.24 GPRESSURE: 3572 -4386.53 -66.3518 -57.9516 -69.6118 -4393.29 -3.42581 -56.8147 -1.09824 -3907.34 ENERGY: 3572 2605.1068 3619.6595 5541.1308 9.3419 -91282.1317 2451.1221 0.0000 0.0000 0.0000 -77055.7707 0.0000 -77055.7707 -77055.7707 0.0000 -4232.6379 -4229.0516 329585.6008 -4232.6379 -4229.0516 LINE MINIMIZER REDUCING GRADIENT FROM 5236.94 TO 5.23694 PRESSURE: 3573 -4401.4 -67.654 -57.7724 -67.654 -4398.6 -1.57826 -57.7724 -1.57826 -3913.34 GPRESSURE: 3573 -4391.1 -66.4608 -58.4162 -70.0208 -4388.48 -1.14835 -57.6713 1.57673 -3903.23 ENERGY: 3573 2606.9148 3619.7597 5541.0730 9.3108 -91285.7614 2451.2914 0.0000 0.0000 0.0000 -77057.4117 0.0000 -77057.4117 -77057.4117 0.0000 -4237.7802 -4227.6000 329585.6008 -4237.7802 -4227.6000 PRESSURE: 3574 -4413.53 -67.9313 -59.0052 -67.9313 -4402.2 1.97387 -59.0052 1.97387 -3916.67 GPRESSURE: 3574 -4395.94 -66.5206 -58.9331 -70.3838 -4383.89 1.18149 -58.6011 4.30935 -3899.46 ENERGY: 3574 2609.5742 3620.0580 5541.0277 9.2934 -91289.5151 2451.5345 0.0000 0.0000 0.0000 -77058.0273 0.0000 -77058.0273 -77058.0273 0.0000 -4244.1344 -4226.4334 329585.6008 -4244.1344 -4226.4334 PRESSURE: 3575 -4440.84 -68.7486 -61.3463 -68.7486 -4412.55 9.20694 -61.3463 9.20694 -3926.54 GPRESSURE: 3575 -4405.88 -66.7485 -59.8987 -71.2208 -4375.01 5.83249 -60.3845 9.7321 -3892.5 ENERGY: 3575 2617.4630 3621.2489 5540.9744 9.3001 -91296.9730 2452.2529 0.0000 0.0000 0.0000 -77055.7337 0.0000 -77055.7337 -77055.7337 0.0000 -4259.9746 -4224.4635 329585.6008 -4259.9746 -4224.4635 LINE MINIMIZER BRACKET: DX 0.00043373 0.000867461 DU -0.615609 2.29358 DUDX -2614.68 20.6794 5346.87 PRESSURE: 3576 -4412.24 -67.9023 -58.9034 -67.9023 -4401.77 1.61104 -58.9034 1.61104 -3916.27 GPRESSURE: 3576 -4395.43 -66.5171 -58.901 -70.3473 -4384.32 0.942988 -58.5301 4.031 -3899.81 ENERGY: 3576 2609.2698 3620.0192 5541.0317 9.2945 -91289.1201 2451.5068 0.0000 0.0000 0.0000 -77057.9979 0.0000 -77057.9979 -77057.9979 0.0000 -4243.4279 -4226.5215 329585.6008 -4243.4279 -4226.5215 LINE MINIMIZER BRACKET: DX 4.3373e-05 0.000867461 DU -0.0293513 2.29358 DUDX -243.51 20.6794 5346.87 PRESSURE: 3577 -4413.4 -67.9278 -58.9961 -67.9278 -4402.15 1.937 -58.9961 1.937 -3916.63 GPRESSURE: 3577 -4395.89 -66.5198 -58.9308 -70.3797 -4383.93 1.15718 -58.5952 4.28107 -3899.5 ENERGY: 3577 2609.5433 3620.0540 5541.0281 9.2935 -91289.4721 2451.5317 0.0000 0.0000 0.0000 -77058.0213 0.0000 -77058.0213 -77058.0213 0.0000 -4244.0591 -4226.4379 329585.6008 -4244.0591 -4226.4379 LINE MINIMIZER BRACKET: DX 4.3373e-06 0.000867461 DU -0.00596863 2.29358 DUDX -5.82864 20.6794 5346.87 PRESSURE: 3578 -4413.51 -67.9302 -59.0049 -67.9302 -4402.2 1.96772 -59.0049 1.96772 -3916.67 GPRESSURE: 3578 -4395.94 -66.5197 -58.9335 -70.3827 -4383.9 1.17657 -58.6011 4.30404 -3899.46 ENERGY: 3578 2609.5711 3620.0576 5541.0278 9.2934 -91289.5098 2451.5343 0.0000 0.0000 0.0000 -77058.0257 0.0000 -77058.0257 -77058.0257 0.0000 -4244.1257 -4226.4327 329585.6008 -4244.1257 -4226.4327 LINE MINIMIZER BRACKET: DX 4.3373e-07 0.000867461 DU -0.00160766 2.29358 DUDX 18.0285 20.6794 5346.87 PRESSURE: 3579 -4413.53 -67.9313 -59.0052 -67.9313 -4402.2 1.97387 -59.0052 1.97387 -3916.67 GPRESSURE: 3579 -4395.94 -66.5206 -58.9331 -70.3838 -4383.89 1.18148 -58.6011 4.30934 -3899.46 ENERGY: 3579 2609.5742 3620.0580 5541.0277 9.2934 -91289.5151 2451.5345 0.0000 0.0000 0.0000 -77058.0273 0.0000 -77058.0273 -77058.0273 0.0000 -4244.1344 -4226.4335 329585.6008 -4244.1344 -4226.4335 LINE MINIMIZER REDUCING GRADIENT FROM 3907.98 TO 3.90798 PRESSURE: 3580 -4408.38 -65.8136 -60.1875 -65.8136 -4401.31 0.641113 -60.1875 0.641113 -3909.54 GPRESSURE: 3580 -4395.29 -64.5745 -59.7301 -68.7881 -4385.31 0.129485 -59.6927 3.02726 -3895.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 2608.5938 3619.5166 5540.9115 9.2578 -91289.5098 2451.6577 0.0000 0.0000 0.0000 -77059.5724 0.0000 -77059.5724 -77059.5724 0.0000 -4239.7454 -4225.5231 329585.6008 -4239.7454 -4225.5231 PRESSURE: 3581 -4404.1 -63.6849 -61.2804 -63.6849 -4401.29 -0.66169 -61.2804 -0.66169 -3903.07 GPRESSURE: 3581 -4394.79 -62.58 -60.452 -67.1448 -4386.84 -0.928414 -60.7143 1.72986 -3892.47 ENERGY: 3581 2608.2116 3619.1552 5540.8069 9.2427 -91289.4983 2451.8390 0.0000 0.0000 0.0000 -77060.2431 0.0000 -77060.2431 -77060.2431 0.0000 -4236.1517 -4224.7015 329585.6008 -4236.1517 -4224.7015 PRESSURE: 3582 -4398.07 -59.5511 -63.4912 -59.5511 -4403.63 -3.1165 -63.4912 -3.1165 -3892.43 GPRESSURE: 3582 -4394.16 -58.6076 -61.9745 -63.8695 -4390.13 -3.01888 -62.8401 -0.844799 -3885.78 ENERGY: 3582 2609.2382 3618.9737 5540.6328 9.2736 -91289.4851 2452.3829 0.0000 0.0000 0.0000 -77058.9839 0.0000 -77058.9839 -77058.9839 0.0000 -4231.3765 -4223.3557 329585.6008 -4231.3765 -4223.3557 LINE MINIMIZER BRACKET: DX 0.000500003 0.00100001 DU -0.670648 1.25922 DUDX -2182.92 -457.02 3007.93 PRESSURE: 3583 -4403.11 -63.1286 -61.5655 -63.1286 -4401.4 -0.999618 -61.5655 -0.999618 -3901.46 GPRESSURE: 3583 -4394.69 -62.0498 -60.6408 -66.7065 -4387.25 -1.20933 -60.9835 1.38764 -3891.54 ENERGY: 3583 2608.2105 3619.0893 5540.7810 9.2421 -91289.4897 2451.8973 0.0000 0.0000 0.0000 -77060.2695 0.0000 -77060.2695 -77060.2695 0.0000 -4235.3231 -4224.4925 329585.6008 -4235.3231 -4224.4925 LINE MINIMIZER BRACKET: DX 0.000133147 0.000866859 DU -0.0264749 1.28569 DUDX -457.02 3.1828 3007.93 LINE MINIMIZER REDUCING GRADIENT FROM 3468.27 TO 3.46827 PRESSURE: 3584 -4393.77 -63.7972 -61.9087 -63.7972 -4389.88 -0.298492 -61.9087 -0.298492 -3898.92 GPRESSURE: 3584 -4392.92 -62.5119 -60.668 -67.2047 -4383.15 1.35969 -60.8396 3.26208 -3895.54 ENERGY: 3584 2605.5503 3618.9662 5540.7057 9.2430 -91288.0968 2451.9391 0.0000 0.0000 0.0000 -77061.6925 0.0000 -77061.6925 -77061.6925 0.0000 -4227.5215 -4223.8701 329585.6008 -4227.5215 -4223.8701 PRESSURE: 3585 -4385.22 -64.4077 -62.2357 -64.4077 -4379.07 0.427474 -62.2357 0.427474 -3897.08 GPRESSURE: 3585 -4391.33 -62.8913 -60.6872 -67.6156 -4379.12 3.91058 -60.6972 5.11674 -3899.66 ENERGY: 3585 2603.4619 3619.0115 5540.6383 9.2544 -91286.7312 2452.0343 0.0000 0.0000 0.0000 -77062.3307 0.0000 -77062.3307 -77062.3307 0.0000 -4220.4547 -4223.3711 329585.6008 -4220.4547 -4223.3711 PRESSURE: 3586 -4370.09 -65.571 -62.8346 -65.571 -4359.74 1.98968 -62.8346 1.98968 -3895.53 GPRESSURE: 3586 -4388.27 -63.5137 -60.7081 -68.3046 -4371.46 9.00986 -60.4103 8.82843 -3908.26 ENERGY: 3586 2600.9971 3619.6082 5540.5272 9.3086 -91284.0258 2452.3916 0.0000 0.0000 0.0000 -77061.1931 0.0000 -77061.1931 -77061.1931 0.0000 -4208.4540 -4222.6617 329585.6008 -4208.4540 -4222.6617 LINE MINIMIZER BRACKET: DX 0.000525207 0.00105041 DU -0.638203 1.13758 DUDX -1930.99 -393.012 2692.26 PRESSURE: 3587 -4383.03 -64.5548 -62.331 -64.5548 -4376.35 0.646295 -62.331 0.646295 -3896.67 GPRESSURE: 3587 -4390.89 -62.9735 -60.702 -67.7067 -4378.11 4.61076 -60.6684 5.63175 -3900.73 ENERGY: 3587 2603.0021 3619.0520 5540.6217 9.2592 -91286.3604 2452.0689 0.0000 0.0000 0.0000 -77062.3565 0.0000 -77062.3565 -77062.3565 0.0000 -4218.6829 -4223.2449 329585.6008 -4218.6829 -4223.2449 LINE MINIMIZER BRACKET: DX 0.000139846 0.000910568 DU -0.0258566 1.16344 DUDX -393.012 16.9657 2692.26 PRESSURE: 3588 -4383.25 -64.5391 -62.3297 -64.5391 -4376.63 0.625137 -62.3297 0.625137 -3896.72 GPRESSURE: 3588 -4390.94 -62.9643 -60.7089 -67.6966 -4378.22 4.54215 -60.6791 5.58125 -3900.64 ENERGY: 3588 2603.0462 3619.0474 5540.6233 9.2587 -91286.4049 2452.0653 0.0000 0.0000 0.0000 -77062.3639 0.0000 -77062.3639 -77062.3639 0.0000 -4218.8666 -4223.2661 329585.6008 -4218.8666 -4223.2661 LINE MINIMIZER BRACKET: DX 0.000125862 1.39846e-05 DU -0.0332831 0.00742654 DUDX -393.012 -24.034 16.9657 PRESSURE: 3589 -4383.22 -64.5422 -62.329 -64.5422 -4376.6 0.626052 -62.329 0.626052 -3896.71 GPRESSURE: 3589 -4390.93 -62.9666 -60.7076 -67.699 -4378.21 4.54784 -60.6774 5.58512 -3900.64 ENERGY: 3589 2603.0418 3619.0479 5540.6232 9.2588 -91286.3983 2452.0657 0.0000 0.0000 0.0000 -77062.3611 0.0000 -77062.3611 -77062.3611 0.0000 -4218.8456 -4223.2612 329585.6008 -4218.8456 -4223.2612 LINE MINIMIZER BRACKET: DX 0.000125862 1.39846e-06 DU -0.0332831 0.00287509 DUDX -393.012 -24.034 -19.927 PRESSURE: 3590 -4383.25 -64.5391 -62.3297 -64.5391 -4376.63 0.62514 -62.3297 0.62514 -3896.72 GPRESSURE: 3590 -4390.94 -62.9643 -60.709 -67.6966 -4378.22 4.54216 -60.6791 5.58125 -3900.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 2603.0462 3619.0474 5540.6233 9.2587 -91286.4049 2452.0653 0.0000 0.0000 0.0000 -77062.3639 0.0000 -77062.3639 -77062.3639 0.0000 -4218.8666 -4223.2661 329585.6008 -4218.8666 -4223.2661 LINE MINIMIZER REDUCING GRADIENT FROM 4014.05 TO 4.01405 PRESSURE: 3591 -4384.57 -64.7585 -62.1046 -64.7585 -4372.3 1.46895 -62.1046 1.46895 -3884.6 GPRESSURE: 3591 -4392.28 -62.7591 -60.0449 -67.1824 -4375.25 5.54147 -60.1949 6.43376 -3890.67 ENERGY: 3591 2603.0960 3619.4063 5540.6179 9.2242 -91288.1754 2451.9711 0.0000 0.0000 0.0000 -77063.8599 0.0000 -77063.8599 -77063.8599 0.0000 -4213.8239 -4219.4011 329585.6008 -4213.8239 -4219.4011 PRESSURE: 3592 -4386.75 -64.9214 -61.8765 -64.9214 -4368.82 2.32563 -61.8765 2.32563 -3873.34 GPRESSURE: 3592 -4393.77 -62.4879 -59.3952 -66.5902 -4372.43 6.50718 -59.7313 7.24056 -3880.88 ENERGY: 3592 2603.8435 3619.9509 5540.6222 9.1999 -91289.9936 2451.9387 0.0000 0.0000 0.0000 -77064.4384 0.0000 -77064.4384 -77064.4384 0.0000 -4209.6381 -4215.6933 329585.6008 -4209.6381 -4215.6933 PRESSURE: 3593 -4393.41 -65.3706 -61.4542 -65.3706 -4364.05 4.19183 -61.4542 4.19183 -3853.12 GPRESSURE: 3593 -4396.89 -62.0326 -58.171 -65.5107 -4366.84 8.45677 -58.891 8.85054 -3861.6 ENERGY: 3593 2607.4390 3621.5970 5540.6598 9.1824 -91293.5140 2452.0669 0.0000 0.0000 0.0000 -77062.5689 0.0000 -77062.5689 -77062.5689 0.0000 -4203.5270 -4208.4440 329585.6008 -4203.5270 -4208.4440 LINE MINIMIZER BRACKET: DX 0.000485652 0.000971304 DU -0.578537 1.86951 DUDX -2043.17 -65.7344 3915.08 PRESSURE: 3594 -4387.29 -64.9669 -61.812 -64.9669 -4368.23 2.52951 -61.812 2.52951 -3871.16 GPRESSURE: 3594 -4394.08 -62.4446 -59.2466 -66.4857 -4371.88 6.72977 -59.62 7.42884 -3878.93 ENERGY: 3594 2604.0768 3620.0821 5540.6242 9.1963 -91290.3555 2451.9398 0.0000 0.0000 0.0000 -77064.4362 0.0000 -77064.4362 -77064.4362 0.0000 -4208.8948 -4214.9614 329585.6008 -4208.8948 -4214.9614 LINE MINIMIZER BRACKET: DX 0.000485652 9.71304e-05 DU -0.578537 0.00220214 DUDX -2043.17 -65.7344 330.48 PRESSURE: 3595 -4386.95 -64.943 -61.8562 -64.943 -4368.58 2.39519 -61.8562 2.39519 -3872.52 GPRESSURE: 3595 -4393.88 -62.4767 -59.3444 -66.5561 -4372.21 6.58321 -59.6933 7.30404 -3880.15 ENERGY: 3595 2603.9269 3619.9988 5540.6229 9.1985 -91290.1225 2451.9388 0.0000 0.0000 0.0000 -77064.4365 0.0000 -77064.4365 -77064.4365 0.0000 -4209.3514 -4215.4144 329585.6008 -4209.3514 -4215.4144 LINE MINIMIZER BRACKET: DX 0.000485652 3.61106e-05 DU -0.578537 0.00191776 DUDX -2043.17 -65.7344 81.3425 PRESSURE: 3596 -4386.81 -64.9293 -61.873 -64.9293 -4368.76 2.34499 -61.873 2.34499 -3873.11 GPRESSURE: 3596 -4393.81 -62.4871 -59.3838 -66.5823 -4372.37 6.52789 -59.7227 7.25822 -3880.68 ENERGY: 3596 2603.8662 3619.9640 5540.6224 9.1995 -91290.0319 2451.9387 0.0000 0.0000 0.0000 -77064.4410 0.0000 -77064.4410 -77064.4410 0.0000 -4209.5614 -4215.6191 329585.6008 -4209.5614 -4215.6191 LINE MINIMIZER BRACKET: DX 9.98678e-06 2.61238e-05 DU -0.00259457 0.00451233 DUDX -65.7344 -25.0838 81.3425 PRESSURE: 3597 -4386.82 -64.9347 -61.8711 -64.9347 -4368.74 2.34725 -61.8711 2.34725 -3873.05 GPRESSURE: 3597 -4393.81 -62.4903 -59.3795 -66.5845 -4372.35 6.53024 -59.7199 7.25976 -3880.63 ENERGY: 3597 2603.8721 3619.9675 5540.6224 9.1994 -91290.0397 2451.9387 0.0000 0.0000 0.0000 -77064.4395 0.0000 -77064.4395 -77064.4395 0.0000 -4209.5389 -4215.5972 329585.6008 -4209.5389 -4215.5972 LINE MINIMIZER BRACKET: DX 9.98678e-06 2.61238e-06 DU -0.00259457 0.00150319 DUDX -65.7344 -25.0838 -14.4752 PRESSURE: 3598 -4386.81 -64.9293 -61.873 -64.9293 -4368.76 2.34499 -61.873 2.34499 -3873.11 GPRESSURE: 3598 -4393.81 -62.4871 -59.3839 -66.5823 -4372.37 6.52789 -59.7227 7.25822 -3880.68 ENERGY: 3598 2603.8662 3619.9640 5540.6224 9.1995 -91290.0318 2451.9387 0.0000 0.0000 0.0000 -77064.4410 0.0000 -77064.4410 -77064.4410 0.0000 -4209.5614 -4215.6191 329585.6008 -4209.5614 -4215.6191 LINE MINIMIZER REDUCING GRADIENT FROM 3811.33 TO 3.81133 PRESSURE: 3599 -4389.63 -63.8943 -60.9877 -63.8943 -4373.11 2.39658 -60.9877 2.39658 -3879.9 GPRESSURE: 3599 -4391.29 -61.8232 -58.469 -64.969 -4371.76 4.66269 -59.4262 5.70943 -3881.8 ENERGY: 3599 2605.4342 3620.5273 5540.6413 9.1737 -91293.8176 2452.1273 0.0000 0.0000 0.0000 -77065.9138 0.0000 -77065.9138 -77065.9138 0.0000 -4214.2140 -4214.9488 329585.6008 -4214.2140 -4214.9488 PRESSURE: 3600 -4393.19 -62.8407 -60.1372 -62.8407 -4378.23 2.4265 -60.1372 2.4265 -3887.48 GPRESSURE: 3600 -4388.84 -61.1387 -57.594 -63.3335 -4371.23 2.72651 -59.1769 4.08266 -3883.07 TIMING: 3600 CPU: 35.5472, 0.00952528/step Wall: 35.5472, 0.00952528/step, 0.00105836 hours remaining, 3658.347656 MB of memory 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 2607.5657 3621.2711 5540.6728 9.1642 -91297.6176 2452.3790 0.0000 0.0000 0.0000 -77066.5648 0.0000 -77066.5648 -77066.5648 0.0000 -4219.6320 -4214.3794 329585.6008 -4219.6320 -4214.3794 PRESSURE: 3601 -4402.7 -60.604 -58.4225 -60.604 -4390.62 2.66944 -58.4225 2.66944 -3904.64 GPRESSURE: 3601 -4384.29 -59.6324 -55.8614 -59.9128 -4370.28 -1.09444 -58.6964 0.869877 -3885.71 ENERGY: 3601 2613.5281 3623.3007 5540.7739 9.1943 -91305.1699 2453.0787 0.0000 0.0000 0.0000 -77065.2942 0.0000 -77065.2942 -77065.2942 0.0000 -4232.6515 -4213.4299 329585.6008 -4232.6515 -4213.4299 LINE MINIMIZER BRACKET: DX 0.000495583 0.000991165 DU -0.650981 1.27059 DUDX -2137.26 -455.514 2935.68 PRESSURE: 3602 -4394.26 -62.5514 -59.9012 -62.5514 -4379.65 2.42849 -59.9012 2.42849 -3889.53 GPRESSURE: 3602 -4388.22 -60.9432 -57.3538 -62.8897 -4371.05 2.20379 -59.1006 3.64271 -3883.37 ENERGY: 3602 2608.2180 3621.4960 5540.6832 9.1644 -91298.5878 2452.4556 0.0000 0.0000 0.0000 -77066.5705 0.0000 -77066.5705 -77066.5705 0.0000 -4221.1455 -4214.2138 329585.6008 -4221.1455 -4214.2138 LINE MINIMIZER BRACKET: DX 0.00012993 0.000861235 DU -0.00572682 1.27632 DUDX -455.514 -13.0218 2935.68 PRESSURE: 3603 -4395 -62.3512 -59.7309 -62.3512 -4380.63 2.44988 -59.7309 2.44988 -3890.93 GPRESSURE: 3603 -4387.82 -60.8036 -57.1815 -62.5874 -4370.95 1.87561 -59.0347 3.37028 -3883.58 ENERGY: 3603 2608.6718 3621.6519 5540.6906 9.1651 -91299.2417 2452.5089 0.0000 0.0000 0.0000 -77066.5534 0.0000 -77066.5534 -77066.5534 0.0000 -4222.1898 -4214.1182 329585.6008 -4222.1898 -4214.1182 LINE MINIMIZER BRACKET: DX 0.00012993 8.61235e-05 DU -0.00572682 0.0171699 DUDX -455.514 -13.0218 280.489 PRESSURE: 3604 -4394.33 -62.5303 -59.8806 -62.5303 -4379.74 2.43138 -59.8806 2.43138 -3889.67 GPRESSURE: 3604 -4388.19 -60.9286 -57.333 -62.8585 -4371.04 2.17187 -59.0905 3.61643 -3883.39 ENERGY: 3604 2608.2626 3621.5113 5540.6839 9.1644 -91298.6523 2452.4609 0.0000 0.0000 0.0000 -77066.5691 0.0000 -77066.5691 -77066.5691 0.0000 -4221.2480 -4214.2034 329585.6008 -4221.2480 -4214.2034 LINE MINIMIZER BRACKET: DX 0.00012993 8.61235e-06 DU -0.00572682 0.00141216 DUDX -455.514 -13.0218 16.3481 PRESSURE: 3605 -4394.27 -62.5485 -59.8981 -62.5485 -4379.66 2.42806 -59.8981 2.42806 -3889.55 GPRESSURE: 3605 -4388.22 -60.9408 -57.3504 -62.8857 -4371.05 2.19981 -59.0984 3.63925 -3883.38 ENERGY: 3605 2608.2225 3621.4975 5540.6833 9.1644 -91298.5955 2452.4562 0.0000 0.0000 0.0000 -77066.5717 0.0000 -77066.5717 -77066.5717 0.0000 -4221.1574 -4214.2145 329585.6008 -4221.1574 -4214.2145 LINE MINIMIZER BRACKET: DX 8.61235e-07 7.75112e-06 DU -0.00115958 0.00257174 DUDX -13.0218 -10.0933 16.3481 PRESSURE: 3606 -4394.27 -62.5475 -59.8956 -62.5475 -4379.66 2.42786 -59.8956 2.42786 -3889.56 GPRESSURE: 3606 -4388.22 -60.9403 -57.3481 -62.8839 -4371.04 2.19655 -59.0968 3.63646 -3883.38 ENERGY: 3606 2608.2265 3621.4989 5540.6833 9.1644 -91298.5999 2452.4566 0.0000 0.0000 0.0000 -77066.5701 0.0000 -77066.5701 -77066.5701 0.0000 -4221.1648 -4214.2117 329585.6008 -4221.1648 -4214.2117 LINE MINIMIZER BRACKET: DX 8.61235e-07 7.75112e-07 DU -0.00115958 0.00156283 DUDX -13.0218 -10.0933 -7.45196 PRESSURE: 3607 -4394.27 -62.5485 -59.8981 -62.5485 -4379.66 2.42806 -59.8981 2.42806 -3889.55 GPRESSURE: 3607 -4388.22 -60.9408 -57.3504 -62.8857 -4371.05 2.19981 -59.0984 3.63925 -3883.38 ENERGY: 3607 2608.2225 3621.4975 5540.6833 9.1644 -91298.5955 2452.4562 0.0000 0.0000 0.0000 -77066.5717 0.0000 -77066.5717 -77066.5717 0.0000 -4221.1574 -4214.2145 329585.6008 -4221.1574 -4214.2145 LINE MINIMIZER REDUCING GRADIENT FROM 3500.91 TO 3.50091 PRESSURE: 3608 -4395.5 -64.834 -58.2616 -64.834 -4375.95 3.7074 -58.2616 3.7074 -3893.14 GPRESSURE: 3608 -4391.04 -63.5675 -56.6924 -65.1078 -4368.16 2.93305 -58.9217 4.77499 -3889.66 ENERGY: 3608 2607.3916 3621.4841 5540.6754 9.1646 -91299.2567 2452.6047 0.0000 0.0000 0.0000 -77067.9364 0.0000 -77067.9364 -77067.9364 0.0000 -4221.5310 -4216.2842 329585.6008 -4221.5310 -4216.2842 PRESSURE: 3609 -4397.47 -67.0787 -56.6501 -67.0787 -4373.02 4.99543 -56.6501 4.99543 -3897.44 GPRESSURE: 3609 -4393.99 -66.1512 -56.0718 -67.2876 -4365.42 3.63488 -58.7738 5.8677 -3896.07 ENERGY: 3609 2607.1634 3621.6086 5540.6767 9.1752 -91299.9633 2452.8141 0.0000 0.0000 0.0000 -77068.5253 0.0000 -77068.5253 -77068.5253 0.0000 -4222.6423 -4218.4961 329585.6008 -4222.6423 -4218.4961 PRESSURE: 3610 -4403.37 -71.6477 -53.4738 -71.6477 -4369.01 7.65739 -53.4738 7.65739 -3907.89 GPRESSURE: 3610 -4400.07 -71.4009 -54.8886 -71.7175 -4359.94 4.9983 -58.5459 7.99618 -3909.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 2608.5138 3622.2721 5540.7070 9.2278 -91301.2412 2453.4212 0.0000 0.0000 0.0000 -77067.0993 0.0000 -77067.0993 -77067.0993 0.0000 -4226.7549 -4223.0261 329585.6008 -4226.7549 -4223.0261 LINE MINIMIZER BRACKET: DX 0.000511714 0.00102343 DU -0.588898 1.42597 DUDX -1901.54 -300.862 2909.93 PRESSURE: 3611 -4397.95 -67.5167 -56.3049 -67.5167 -4372.48 5.23125 -56.3049 5.23125 -3898.33 GPRESSURE: 3611 -4394.6 -66.6572 -55.9254 -67.7116 -4364.85 3.74939 -58.7215 6.05767 -3897.32 ENERGY: 3611 2607.1901 3621.6501 5540.6780 9.1785 -91300.0797 2452.8634 0.0000 0.0000 0.0000 -77068.5196 0.0000 -77068.5196 -77068.5196 0.0000 -4222.9175 -4218.9214 329585.6008 -4222.9175 -4218.9214 LINE MINIMIZER BRACKET: DX 0.000511714 0.000102343 DU -0.588898 0.0056889 DUDX -1901.54 -300.862 19.5736 PRESSURE: 3612 -4397.66 -67.2624 -56.5115 -67.2624 -4372.78 5.08552 -56.5115 5.08552 -3897.81 GPRESSURE: 3612 -4394.24 -66.363 -56.0171 -67.4663 -4365.18 3.67373 -58.7577 5.9395 -3896.6 ENERGY: 3612 2607.1717 3621.6254 5540.6772 9.1765 -91300.0110 2452.8346 0.0000 0.0000 0.0000 -77068.5255 0.0000 -77068.5255 -77068.5255 0.0000 -4222.7534 -4218.6740 329585.6008 -4222.7534 -4218.6740 LINE MINIMIZER BRACKET: DX 4.31915e-05 5.91514e-05 DU -0.000182219 0.00587112 DUDX -300.862 -165.71 19.5736 PRESSURE: 3613 -4397.76 -67.3433 -56.4478 -67.3433 -4372.68 5.13084 -56.4478 5.13084 -3897.98 GPRESSURE: 3613 -4394.36 -66.4567 -55.9894 -67.5444 -4365.07 3.69692 -58.7465 5.97636 -3896.83 ENERGY: 3613 2607.1766 3621.6329 5540.6775 9.1771 -91300.0337 2452.8435 0.0000 0.0000 0.0000 -77068.5261 0.0000 -77068.5261 -77068.5261 0.0000 -4222.8052 -4218.7526 329585.6008 -4222.8052 -4218.7526 LINE MINIMIZER BRACKET: DX 1.84967e-05 4.06547e-05 DU -0.000586842 0.00645796 DUDX -165.71 -107.816 19.5736 PRESSURE: 3614 -4397.8 -67.38 -56.4158 -67.38 -4372.64 5.15612 -56.4158 5.15612 -3898.06 GPRESSURE: 3614 -4394.42 -66.4987 -55.9738 -67.58 -4365.03 3.71221 -58.7391 5.99766 -3896.94 ENERGY: 3614 2607.1790 3621.6363 5540.6776 9.1774 -91300.0489 2452.8475 0.0000 0.0000 0.0000 -77068.5310 0.0000 -77068.5310 -77068.5310 0.0000 -4222.8345 -4218.7937 329585.6008 -4222.8345 -4218.7937 LINE MINIMIZER BRACKET: DX 8.21859e-06 3.24361e-05 DU -0.00495862 0.0114166 DUDX -107.816 -82.0413 19.5736 PRESSURE: 3615 -4397.82 -67.3903 -56.403 -67.3903 -4372.63 5.16394 -56.403 5.16394 -3898.08 GPRESSURE: 3615 -4394.43 -66.5112 -55.9671 -67.5895 -4365.01 3.71644 -58.7357 6.00389 -3896.97 ENERGY: 3615 2607.1800 3621.6377 5540.6776 9.1775 -91300.0521 2452.8490 0.0000 0.0000 0.0000 -77068.5302 0.0000 -77068.5302 -77068.5302 0.0000 -4222.8429 -4218.8068 329585.6008 -4222.8429 -4218.8068 LINE MINIMIZER BRACKET: DX 8.21859e-06 3.24361e-06 DU -0.00495862 0.000850428 DUDX -107.816 -82.0413 -71.8631 PRESSURE: 3616 -4397.8 -67.38 -56.4158 -67.38 -4372.64 5.15612 -56.4158 5.15612 -3898.06 GPRESSURE: 3616 -4394.42 -66.4987 -55.9738 -67.58 -4365.03 3.71222 -58.7391 5.99765 -3896.94 ENERGY: 3616 2607.1790 3621.6363 5540.6776 9.1774 -91300.0489 2452.8475 0.0000 0.0000 0.0000 -77068.5311 0.0000 -77068.5311 -77068.5311 0.0000 -4222.8345 -4218.7937 329585.6008 -4222.8345 -4218.7937 LINE MINIMIZER REDUCING GRADIENT FROM 4308.56 TO 4.30856 PRESSURE: 3617 -4393.26 -65.1402 -55.8209 -65.1402 -4370.12 3.84582 -55.8209 3.84582 -3884.75 GPRESSURE: 3617 -4394.1 -64.5229 -56.1175 -65.3011 -4367.52 3.22342 -59.2826 5.71869 -3890.83 ENERGY: 3617 2605.2236 3620.9293 5540.6567 9.1794 -91298.7756 2452.7723 0.0000 0.0000 0.0000 -77070.0142 0.0000 -77070.0142 -77070.0142 0.0000 -4216.0445 -4217.4870 329585.6008 -4216.0445 -4217.4870 PRESSURE: 3618 -4389.54 -62.7914 -55.2311 -62.7914 -4368.38 2.54437 -55.2311 2.54437 -3872.26 GPRESSURE: 3618 -4393.88 -62.4435 -56.2658 -62.9098 -4370.09 2.68791 -59.8308 5.39827 -3884.86 ENERGY: 3618 2603.8858 3620.4029 5540.6476 9.1941 -91297.5043 2452.7734 0.0000 0.0000 0.0000 -77070.6006 0.0000 -77070.6006 -77070.6006 0.0000 -4210.0603 -4216.2772 329585.6008 -4210.0603 -4216.2772 PRESSURE: 3619 -4384.64 -58.0812 -53.9466 -58.0812 -4367.55 0.0121755 -53.9466 0.0121755 -3849.66 GPRESSURE: 3619 -4393.85 -58.2875 -56.4463 -58.1254 -4375.64 1.56715 -60.8084 4.6643 -3873.23 ENERGY: 3619 2603.0621 3619.8925 5540.6643 9.2613 -91295.0672 2453.0121 0.0000 0.0000 0.0000 -77069.1749 0.0000 -77069.1749 -77069.1749 0.0000 -4200.6164 -4214.2365 329585.6008 -4200.6164 -4214.2365 LINE MINIMIZER BRACKET: DX 0.000462322 0.000924643 DU -0.58632 1.42563 DUDX -2371.62 -432.272 3458.35 PRESSURE: 3620 -4388.83 -62.2746 -55.0932 -62.2746 -4368.16 2.2644 -55.0932 2.2644 -3869.61 GPRESSURE: 3620 -4393.85 -61.9857 -56.2885 -62.3844 -4370.7 2.5702 -59.9395 5.32287 -3883.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 2603.6753 3620.3118 5540.6471 9.1990 -91297.2341 2452.7840 0.0000 0.0000 0.0000 -77070.6170 0.0000 -77070.6170 -77070.6170 0.0000 -4208.8664 -4216.0329 329585.6008 -4208.8664 -4216.0329 LINE MINIMIZER BRACKET: DX 0.000101236 0.000823407 DU -0.0164413 1.44207 DUDX -432.272 -7.48266 3458.35 PRESSURE: 3621 -4388.27 -61.8427 -54.978 -61.8427 -4367.96 2.07083 -54.978 2.07083 -3867.52 GPRESSURE: 3621 -4393.81 -61.6016 -56.3039 -61.9466 -4371.17 2.50914 -60.027 5.29672 -3882.52 ENERGY: 3621 2603.5258 3620.2440 5540.6472 9.2034 -91297.0104 2452.7954 0.0000 0.0000 0.0000 -77070.5946 0.0000 -77070.5946 -77070.5946 0.0000 -4207.9191 -4215.8329 329585.6008 -4207.9191 -4215.8329 LINE MINIMIZER BRACKET: DX 0.000101236 8.23407e-05 DU -0.0164413 0.0224081 DUDX -432.272 -7.48266 338.371 PRESSURE: 3622 -4388.77 -62.2173 -55.0817 -62.2173 -4368.15 2.24574 -55.0817 2.24574 -3869.39 GPRESSURE: 3622 -4393.84 -61.9332 -56.2898 -62.3269 -4370.76 2.56547 -59.9481 5.32109 -3883.43 ENERGY: 3622 2603.6594 3620.3047 5540.6471 9.1994 -91297.2112 2452.7850 0.0000 0.0000 0.0000 -77070.6155 0.0000 -77070.6155 -77070.6155 0.0000 -4208.7699 -4216.0121 329585.6008 -4208.7699 -4216.0121 LINE MINIMIZER BRACKET: DX 0.000101236 8.23407e-06 DU -0.0164413 0.00155109 DUDX -432.272 -7.48266 27.2003 PRESSURE: 3623 -4388.83 -62.2691 -55.0925 -62.2691 -4368.16 2.26267 -55.0925 2.26267 -3869.59 GPRESSURE: 3623 -4393.85 -61.9807 -56.2891 -62.379 -4370.71 2.56989 -59.9409 5.32284 -3883.54 ENERGY: 3623 2603.6737 3620.3111 5540.6471 9.1990 -91297.2340 2452.7841 0.0000 0.0000 0.0000 -77070.6191 0.0000 -77070.6191 -77070.6191 0.0000 -4208.8593 -4216.0333 329585.6008 -4208.8593 -4216.0333 LINE MINIMIZER BRACKET: DX 8.23407e-07 7.41066e-06 DU -0.00205346 0.00360455 DUDX -7.48266 -4.02488 27.2003 LINE MINIMIZER REDUCING GRADIENT FROM 3785.31 TO 3.78531 PRESSURE: 3624 -4390.72 -61.5443 -56.3064 -61.5443 -4367.86 0.258692 -56.3064 0.258692 -3880.43 GPRESSURE: 3624 -4393.09 -61.8916 -56.4903 -61.5505 -4369.69 0.674695 -60.7519 3.31675 -3888.57 ENERGY: 3624 2603.6009 3619.9633 5540.6324 9.2122 -91298.3047 2452.9044 0.0000 0.0000 0.0000 -77071.9915 0.0000 -77071.9915 -77071.9915 0.0000 -4213.0006 -4217.1168 329585.6008 -4213.0006 -4217.1168 PRESSURE: 3625 -4393.49 -60.7486 -57.5355 -60.7486 -4368.3 -1.78819 -57.5355 -1.78819 -3892.06 GPRESSURE: 3625 -4392.58 -61.7424 -56.7071 -60.6534 -4368.76 -1.30485 -61.5758 1.22158 -3893.76 ENERGY: 3625 2604.1127 3619.7664 5540.6263 9.2348 -91299.4574 2453.0968 0.0000 0.0000 0.0000 -77072.6205 0.0000 -77072.6205 -77072.6205 0.0000 -4217.9531 -4218.3660 329585.6008 -4217.9531 -4218.3660 PRESSURE: 3626 -4401.18 -59.057 -59.9072 -59.057 -4371.3 -5.72906 -59.9072 -5.72906 -3917.54 GPRESSURE: 3626 -4391.73 -61.3852 -57.0486 -58.7966 -4367.05 -5.2288 -63.1353 -2.92091 -3904.39 ENERGY: 3626 2606.8953 3619.8250 5540.6396 9.3091 -91301.7714 2453.7036 0.0000 0.0000 0.0000 -77071.3989 0.0000 -77071.3989 -77071.3989 0.0000 -4230.0072 -4221.0562 329585.6008 -4230.0072 -4221.0562 LINE MINIMIZER BRACKET: DX 0.000485637 0.000971274 DU -0.629047 1.22168 DUDX -2101.22 -411.625 2987.31 PRESSURE: 3627 -4394.32 -60.5702 -57.8275 -60.5702 -4368.53 -2.26974 -57.8275 -2.26974 -3895.02 GPRESSURE: 3627 -4392.49 -61.7252 -56.7479 -60.4509 -4368.55 -1.77767 -61.7711 0.723568 -3895.03 ENERGY: 3627 2604.3288 3619.7410 5540.6261 9.2419 -91299.7471 2453.1554 0.0000 0.0000 0.0000 -77072.6539 0.0000 -77072.6539 -77072.6539 0.0000 -4219.2904 -4218.6886 329585.6008 -4219.2904 -4218.6886 LINE MINIMIZER BRACKET: DX 0.000119741 0.000851533 DU -0.0334192 1.2551 DUDX -411.625 5.87408 2987.31 PRESSURE: 3628 -4394.22 -60.5843 -57.7985 -60.5843 -4368.5 -2.21185 -57.7985 -2.21185 -3894.72 GPRESSURE: 3628 -4392.48 -61.7235 -56.7434 -60.4665 -4368.57 -1.72126 -61.7521 0.783973 -3894.9 ENERGY: 3628 2604.3056 3619.7431 5540.6261 9.2412 -91299.7127 2453.1494 0.0000 0.0000 0.0000 -77072.6474 0.0000 -77072.6474 -77072.6474 0.0000 -4219.1483 -4218.6493 329585.6008 -4219.1483 -4218.6493 LINE MINIMIZER BRACKET: DX 1.19741e-05 0.000851533 DU -0.00658815 1.2551 DUDX -35.8982 5.87408 2987.31 PRESSURE: 3629 -4394.31 -60.5696 -57.8245 -60.5696 -4368.53 -2.26518 -57.8245 -2.26518 -3895 GPRESSURE: 3629 -4392.49 -61.723 -56.7475 -60.4505 -4368.55 -1.77328 -61.7688 0.728233 -3895.02 ENERGY: 3629 2604.3265 3619.7412 5540.6261 9.2418 -91299.7436 2453.1548 0.0000 0.0000 0.0000 -77072.6532 0.0000 -77072.6532 -77072.6532 0.0000 -4219.2760 -4218.6846 329585.6008 -4219.2760 -4218.6846 LINE MINIMIZER BRACKET: DX 1.19741e-06 0.000851533 DU -0.000761761 1.2551 DUDX 1.69123 5.87408 2987.31 PRESSURE: 3630 -4394.32 -60.5702 -57.8275 -60.5702 -4368.53 -2.26974 -57.8275 -2.26974 -3895.02 GPRESSURE: 3630 -4392.49 -61.7252 -56.7479 -60.4509 -4368.55 -1.77766 -61.7711 0.723567 -3895.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 2604.3288 3619.7410 5540.6261 9.2419 -91299.7471 2453.1554 0.0000 0.0000 0.0000 -77072.6540 0.0000 -77072.6540 -77072.6540 0.0000 -4219.2904 -4218.6886 329585.6008 -4219.2904 -4218.6886 LINE MINIMIZER REDUCING GRADIENT FROM 3483.94 TO 3.48394 PRESSURE: 3631 -4401.23 -62.4662 -58.6526 -62.4662 -4375.21 -1.18252 -58.6526 -1.18252 -3901.5 GPRESSURE: 3631 -4394.22 -64.1822 -56.8638 -62.5844 -4369.61 -0.991285 -61.9318 1.34795 -3895.28 ENERGY: 3631 2606.0677 3619.5822 5540.5519 9.2235 -91302.6222 2453.1672 0.0000 0.0000 0.0000 -77074.0297 0.0000 -77074.0297 -77074.0297 0.0000 -4225.9797 -4219.7019 329585.6008 -4225.9797 -4219.7019 PRESSURE: 3632 -4408.96 -64.3422 -59.4723 -64.3422 -4382.53 -0.0560193 -59.4723 -0.0560193 -3908.74 GPRESSURE: 3632 -4396.17 -66.6235 -56.9721 -64.7059 -4370.69 -0.203997 -62.0909 1.97276 -3895.72 ENERGY: 3632 2608.2848 3619.5724 5540.4873 9.2176 -91305.5785 2453.2469 0.0000 0.0000 0.0000 -77074.7695 0.0000 -77074.7695 -77074.7695 0.0000 -4233.4118 -4220.8586 329585.6008 -4233.4118 -4220.8586 PRESSURE: 3633 -4426.01 -68.0875 -61.1723 -68.0875 -4399.27 2.33202 -61.1723 2.33202 -3924.86 GPRESSURE: 3633 -4399.93 -71.5336 -57.2565 -68.9517 -4373.1 1.39358 -62.4799 3.22764 -3896.47 ENERGY: 3633 2614.1583 3619.9996 5540.3870 9.2429 -91311.3471 2453.6155 0.0000 0.0000 0.0000 -77073.9439 0.0000 -77073.9439 -77073.9439 0.0000 -4250.0460 -4223.1659 329585.6008 -4250.0460 -4223.1659 LINE MINIMIZER BRACKET: DX 0.000501069 0.00100214 DU -0.73984 0.825686 DUDX -2066.57 -645.428 2213.04 PRESSURE: 3634 -4412.51 -65.1927 -59.8359 -65.1927 -4385.98 0.424593 -59.8359 0.424593 -3912.06 GPRESSURE: 3634 -4397.01 -67.7247 -57.0241 -65.6608 -4371.2 0.112828 -62.1665 2.21712 -3895.85 ENERGY: 3634 2609.4101 3619.6152 5540.4619 9.2189 -91306.8497 2453.3037 0.0000 0.0000 0.0000 -77074.8399 0.0000 -77074.8399 -77074.8399 0.0000 -4236.8489 -4221.3519 329585.6008 -4236.8489 -4221.3519 LINE MINIMIZER BRACKET: DX 0.000220099 0.000782038 DU -0.0703911 0.896077 DUDX -645.428 -19.7041 2213.04 PRESSURE: 3635 -4413.8 -65.4786 -59.976 -65.4786 -4387.24 0.612269 -59.976 0.612269 -3913.27 GPRESSURE: 3635 -4397.3 -68.1011 -57.0544 -65.985 -4371.39 0.242625 -62.2021 2.31846 -3895.91 ENERGY: 3635 2609.8322 3619.6373 5540.4534 9.2199 -91307.3017 2453.3272 0.0000 0.0000 0.0000 -77074.8318 0.0000 -77074.8318 -77074.8318 0.0000 -4238.1005 -4221.5307 329585.6008 -4238.1005 -4221.5307 LINE MINIMIZER BRACKET: DX 0.000220099 7.82038e-05 DU -0.0703911 0.008162 DUDX -645.428 -19.7041 202.939 PRESSURE: 3636 -4412.64 -65.2164 -59.8496 -65.2164 -4386.1 0.44165 -59.8496 0.44165 -3912.17 GPRESSURE: 3636 -4397.03 -67.7574 -57.0267 -65.6888 -4371.21 0.124066 -62.1695 2.22557 -3895.86 ENERGY: 3636 2609.4518 3619.6172 5540.4611 9.2190 -91306.8923 2453.3060 0.0000 0.0000 0.0000 -77074.8373 0.0000 -77074.8373 -77074.8373 0.0000 -4236.9702 -4221.3664 329585.6008 -4236.9702 -4221.3664 LINE MINIMIZER BRACKET: DX 0.000220099 7.82038e-06 DU -0.0703911 0.00266393 DUDX -645.428 -19.7041 2.57593 LINE MINIMIZER REDUCING GRADIENT FROM 3740.02 TO 3.74002 PRESSURE: 3637 -4408.83 -63.3344 -58.6882 -63.3344 -4385.7 1.1301 -58.6882 1.1301 -3905.59 GPRESSURE: 3637 -4395.59 -66.2796 -56.6966 -63.7413 -4372.27 1.29427 -61.1042 2.97914 -3891.98 ENERGY: 3637 2609.0066 3619.2319 5540.3697 9.2051 -91307.2213 2453.2562 0.0000 0.0000 0.0000 -77076.1518 0.0000 -77076.1518 -77076.1518 0.0000 -4233.3727 -4219.9456 329585.6008 -4233.3727 -4219.9456 PRESSURE: 3638 -4405.82 -61.3632 -57.4788 -61.3632 -4385.76 1.79143 -57.4788 1.79143 -3899.77 GPRESSURE: 3638 -4394.31 -64.7231 -56.3151 -61.7118 -4373.14 2.39452 -59.9973 3.67818 -3888.24 ENERGY: 3638 2609.2214 3619.0193 5540.2880 9.2007 -91307.5238 2453.2816 0.0000 0.0000 0.0000 -77076.5127 0.0000 -77076.5127 -77076.5127 0.0000 -4230.4529 -4218.5644 329585.6008 -4230.4529 -4218.5644 PRESSURE: 3639 -4402.04 -57.4785 -55.1061 -57.4785 -4388.25 3.32449 -55.1061 3.32449 -3890.22 GPRESSURE: 3639 -4392.11 -61.6868 -55.633 -57.7367 -4375.29 4.72469 -57.8432 5.17049 -3880.95 ENERGY: 3639 2611.6294 3619.1134 5540.1532 9.2204 -91308.2170 2453.5632 0.0000 0.0000 0.0000 -77074.5375 0.0000 -77074.5375 -77074.5375 0.0000 -4226.8382 -4216.1199 329585.6008 -4226.8382 -4216.1199 LINE MINIMIZER BRACKET: DX 0.000479927 0.000959853 DU -0.360938 1.9752 DUDX -1823.9 93.6295 3937.51 PRESSURE: 3640 -4406.08 -61.5545 -57.5988 -61.5545 -4385.75 1.72922 -57.5988 1.72922 -3900.32 GPRESSURE: 3640 -4394.43 -64.8718 -56.3518 -61.9091 -4373.08 2.28879 -60.1068 3.6142 -3888.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 2609.1702 3619.0328 5540.2957 9.2008 -91307.4973 2453.2756 0.0000 0.0000 0.0000 -77076.5221 0.0000 -77076.5221 -77076.5221 0.0000 -4230.7174 -4218.7039 329585.6008 -4230.7174 -4218.7039 LINE MINIMIZER BRACKET: DX 0.000431934 4.79927e-05 DU -0.370375 0.00943685 DUDX -1823.9 -98.3445 93.6295 PRESSURE: 3641 -4406.04 -61.5232 -57.5782 -61.5232 -4385.75 1.73948 -57.5782 1.73948 -3900.22 GPRESSURE: 3641 -4394.4 -64.8475 -56.3457 -61.8768 -4373.09 2.30632 -60.0879 3.62491 -3888.54 ENERGY: 3641 2609.1783 3619.0304 5540.2944 9.2008 -91307.4997 2453.2765 0.0000 0.0000 0.0000 -77076.5192 0.0000 -77076.5192 -77076.5192 0.0000 -4230.6704 -4218.6779 329585.6008 -4230.6704 -4218.6779 LINE MINIMIZER BRACKET: DX 0.000431934 8.00035e-06 DU -0.370375 0.00299152 DUDX -1823.9 -98.3445 -66.3561 PRESSURE: 3642 -4406.08 -61.5545 -57.5988 -61.5545 -4385.75 1.72922 -57.5988 1.72922 -3900.32 GPRESSURE: 3642 -4394.43 -64.8718 -56.3518 -61.9091 -4373.08 2.28879 -60.1068 3.61419 -3888.6 ENERGY: 3642 2609.1702 3619.0328 5540.2957 9.2008 -91307.4973 2453.2756 0.0000 0.0000 0.0000 -77076.5221 0.0000 -77076.5221 -77076.5221 0.0000 -4230.7174 -4218.7039 329585.6008 -4230.7174 -4218.7039 LINE MINIMIZER REDUCING GRADIENT FROM 3278.59 TO 3.27859 PRESSURE: 3643 -4399.58 -61.8411 -57.3541 -61.8411 -4373.85 1.16871 -57.3541 1.16871 -3896.73 GPRESSURE: 3643 -4395.96 -65.1833 -56.6891 -62.0138 -4369.78 2.08227 -60.2098 3.00662 -3890.65 ENERGY: 3643 2606.6934 3618.5912 5540.2583 9.1852 -91305.8120 2453.2656 0.0000 0.0000 0.0000 -77077.8183 0.0000 -77077.8183 -77077.8183 0.0000 -4223.3843 -4218.7985 329585.6008 -4223.3843 -4218.7985 PRESSURE: 3644 -4393.54 -62.1195 -57.0712 -62.1195 -4362.67 0.573284 -57.0712 0.573284 -3893.69 GPRESSURE: 3644 -4397.43 -65.505 -57.001 -62.1165 -4366.64 1.82943 -60.2757 2.35741 -3892.71 ENERGY: 3644 2604.7766 3618.2995 5540.2295 9.1826 -91304.1049 2453.3206 0.0000 0.0000 0.0000 -77078.2961 0.0000 -77078.2961 -77078.2961 0.0000 -4216.6333 -4218.9263 329585.6008 -4216.6333 -4218.9263 PRESSURE: 3645 -4383.45 -62.6637 -56.5841 -62.6637 -4342.09 -0.58336 -56.5841 -0.58336 -3889.43 GPRESSURE: 3645 -4400.72 -66.169 -57.7182 -62.332 -4360.44 1.32371 -60.5198 1.04769 -3897 ENERGY: 3645 2602.6213 3618.1661 5540.1978 9.2160 -91300.7244 2453.6300 0.0000 0.0000 0.0000 -77076.8933 0.0000 -77076.8933 -77076.8933 0.0000 -4204.9883 -4219.3866 329585.6008 -4204.9883 -4219.3866 LINE MINIMIZER BRACKET: DX 0.000515665 0.00103133 DU -0.477759 1.4028 DUDX -1748.46 -218.119 2846.83 PRESSURE: 3646 -4392.43 -62.1701 -57.0335 -62.1701 -4360.5 0.464576 -57.0335 0.464576 -3893.18 GPRESSURE: 3646 -4397.75 -65.5683 -57.0837 -62.1327 -4366.01 1.78819 -60.3104 2.23588 -3893.15 ENERGY: 3646 2604.4604 3618.2592 5540.2247 9.1836 -91303.7758 2453.3395 0.0000 0.0000 0.0000 -77078.3083 0.0000 -77078.3083 -77078.3083 0.0000 -4215.3703 -4218.9713 329585.6008 -4215.3703 -4218.9713 LINE MINIMIZER BRACKET: DX 0.000103133 0.000928197 DU -0.0122133 1.41502 DUDX -218.119 88.0546 2846.83 PRESSURE: 3647 -4392.66 -62.1528 -57.0494 -62.1528 -4360.96 0.483808 -57.0494 0.483808 -3893.3 GPRESSURE: 3647 -4397.68 -65.5485 -57.0743 -62.1227 -4366.14 1.79216 -60.3113 2.25741 -3893.07 ENERGY: 3647 2604.5260 3618.2673 5540.2257 9.1833 -91303.8481 2453.3353 0.0000 0.0000 0.0000 -77078.3105 0.0000 -77078.3105 -77078.3105 0.0000 -4215.6401 -4218.9640 329585.6008 -4215.6401 -4218.9640 LINE MINIMIZER BRACKET: DX 8.11419e-05 2.19911e-05 DU -0.0144777 0.00226441 DUDX -218.119 22.7019 88.0546 PRESSURE: 3648 -4392.75 -62.1477 -57.0522 -62.1477 -4361.13 0.493258 -57.0522 0.493258 -3893.34 GPRESSURE: 3648 -4397.66 -65.5425 -57.0676 -62.1205 -4366.19 1.79652 -60.3084 2.26741 -3893.04 ENERGY: 3648 2604.5504 3618.2704 5540.2261 9.1832 -91303.8761 2453.3337 0.0000 0.0000 0.0000 -77078.3123 0.0000 -77078.3123 -77078.3123 0.0000 -4215.7414 -4218.9629 329585.6008 -4215.7414 -4218.9629 LINE MINIMIZER BRACKET: DX 7.30277e-05 8.11419e-06 DU -0.0161998 0.00172215 DUDX -218.119 -1.38765 22.7019 LINE MINIMIZER REDUCING GRADIENT FROM 3837.8 TO 3.8378 PRESSURE: 3649 -4387.12 -61.6094 -57.799 -61.6094 -4358.52 -0.0504817 -57.799 -0.0504817 -3884.87 GPRESSURE: 3649 -4394.32 -65.1867 -57.5909 -61.8992 -4366.3 1.48408 -60.6493 1.30347 -3886.59 ENERGY: 3649 2603.9074 3618.1493 5540.1938 9.1703 -91304.4319 2453.3239 0.0000 0.0000 0.0000 -77079.6873 0.0000 -77079.6873 -77079.6873 0.0000 -4210.1734 -4215.7362 329585.6008 -4210.1734 -4215.7362 PRESSURE: 3650 -4382.3 -61.0342 -58.611 -61.0342 -4356.65 -0.619164 -58.611 -0.619164 -3877.27 GPRESSURE: 3650 -4391.15 -64.804 -58.1821 -61.6519 -4366.5 1.12863 -61.0553 0.303725 -3880.36 TIMING: 3650 CPU: 36.0249, 0.00955456/step Wall: 36.0249, 0.00955454/step, 0.000928913 hours remaining, 3658.347656 MB of memory 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 2603.7670 3618.1655 5540.1724 9.1765 -91305.0800 2453.3944 0.0000 0.0000 0.0000 -77080.4042 0.0000 -77080.4042 -77080.4042 0.0000 -4205.4094 -4212.6681 329585.6008 -4205.4094 -4212.6681 PRESSURE: 3651 -4374.58 -59.8176 -60.1489 -59.8176 -4355.03 -1.7383 -60.1489 -1.7383 -3864.21 GPRESSURE: 3651 -4384.78 -64.0079 -59.2783 -61.1126 -4367.02 0.401251 -61.7874 -1.71578 -3868.09 ENERGY: 3651 2604.9993 3618.6098 5540.1627 9.2459 -91306.3542 2453.7810 0.0000 0.0000 0.0000 -77079.5555 0.0000 -77079.5555 -77079.5555 0.0000 -4197.9385 -4206.6342 329585.6008 -4197.9385 -4206.6342 LINE MINIMIZER BRACKET: DX 0.000466405 0.00093281 DU -0.716936 0.848735 DUDX -2252.83 -664.214 2531.04 PRESSURE: 3652 -4380.45 -60.7852 -58.9329 -60.7852 -4356.04 -0.866036 -58.9329 -0.866036 -3874.27 GPRESSURE: 3652 -4389.81 -64.6373 -58.4091 -61.5434 -4366.55 0.965922 -61.2049 -0.131014 -3877.74 ENERGY: 3652 2603.8589 3618.2135 5540.1666 9.1848 -91305.3352 2453.4486 0.0000 0.0000 0.0000 -77080.4628 0.0000 -77080.4628 -77080.4628 0.0000 -4203.5862 -4211.3653 329585.6008 -4203.5862 -4211.3653 LINE MINIMIZER BRACKET: DX 0.000196808 0.000736002 DU -0.0585611 0.907296 DUDX -664.214 7.6485 2531.04 PRESSURE: 3653 -4380.64 -60.8238 -58.9013 -60.8238 -4356.11 -0.833551 -58.9013 -0.833551 -3874.57 GPRESSURE: 3653 -4389.95 -64.6679 -58.3871 -61.5682 -4366.57 0.989924 -61.1911 -0.0798069 -3878.01 ENERGY: 3653 2603.8457 3618.2076 5540.1671 9.1838 -91305.3207 2453.4425 0.0000 0.0000 0.0000 -77080.4740 0.0000 -77080.4740 -77080.4740 0.0000 -4203.7759 -4211.5079 329585.6008 -4203.7759 -4211.5079 LINE MINIMIZER BRACKET: DX 0.000177128 1.96808e-05 DU -0.0697411 0.01118 DUDX -664.214 -59.567 7.6485 PRESSURE: 3654 -4380.63 -60.8199 -58.9029 -60.8199 -4356.11 -0.836108 -58.9029 -0.836108 -3874.55 GPRESSURE: 3654 -4389.94 -64.6646 -58.3875 -61.5653 -4366.57 0.988117 -61.1908 -0.0843954 -3877.99 ENERGY: 3654 2603.8470 3618.2081 5540.1671 9.1839 -91305.3259 2453.4431 0.0000 0.0000 0.0000 -77080.4767 0.0000 -77080.4767 -77080.4767 0.0000 -4203.7613 -4211.4981 329585.6008 -4203.7613 -4211.4981 LINE MINIMIZER BRACKET: DX 1.96808e-06 1.77128e-05 DU -0.00272622 0.0139062 DUDX -59.567 -52.846 7.6485 PRESSURE: 3655 -4380.6 -60.814 -58.9077 -60.814 -4356.1 -0.840458 -58.9077 -0.840458 -3874.52 GPRESSURE: 3655 -4389.92 -64.6597 -58.3913 -61.5608 -4366.57 0.984685 -61.1939 -0.0904648 -3877.96 ENERGY: 3655 2603.8481 3618.2087 5540.1670 9.1840 -91305.3252 2453.4436 0.0000 0.0000 0.0000 -77080.4738 0.0000 -77080.4738 -77080.4738 0.0000 -4203.7418 -4211.4831 329585.6008 -4203.7418 -4211.4831 LINE MINIMIZER BRACKET: DX 1.96808e-06 1.77128e-06 DU -0.00272622 0.00295427 DUDX -59.567 -52.846 -46.8047 PRESSURE: 3656 -4380.63 -60.8199 -58.9029 -60.8199 -4356.11 -0.836107 -58.9029 -0.836107 -3874.55 GPRESSURE: 3656 -4389.94 -64.6646 -58.3874 -61.5653 -4366.57 0.988121 -61.1908 -0.0843901 -3877.99 ENERGY: 3656 2603.8470 3618.2081 5540.1671 9.1839 -91305.3259 2453.4431 0.0000 0.0000 0.0000 -77080.4767 0.0000 -77080.4767 -77080.4767 0.0000 -4203.7613 -4211.4981 329585.6008 -4203.7613 -4211.4981 LINE MINIMIZER REDUCING GRADIENT FROM 3564.64 TO 3.56464 PRESSURE: 3657 -4387.42 -58.699 -58.1921 -58.699 -4363.69 -1.88128 -58.1921 -1.88128 -3877.82 GPRESSURE: 3657 -4390.5 -62.8492 -58.0731 -59.6524 -4366.85 0.404388 -59.9561 -1.60269 -3877.12 ENERGY: 3657 2605.5051 3619.1016 5540.1076 9.1812 -91309.4185 2453.7188 0.0000 0.0000 0.0000 -77081.8042 0.0000 -77081.8042 -77081.8042 0.0000 -4209.6433 -4211.4865 329585.6008 -4209.6433 -4211.4865 PRESSURE: 3658 -4394.88 -56.6143 -57.494 -56.6143 -4371.89 -2.88892 -57.494 -2.88892 -3881.78 GPRESSURE: 3658 -4391.12 -61.0787 -57.782 -57.7762 -4367.12 -0.167222 -58.7352 -3.11003 -3876.31 ENERGY: 3658 2607.7431 3620.1434 5540.0569 9.1853 -91313.5121 2454.0673 0.0000 0.0000 0.0000 -77082.3161 0.0000 -77082.3161 -77082.3161 0.0000 -4216.1818 -4211.5177 329585.6008 -4216.1818 -4211.5177 PRESSURE: 3659 -4411.76 -52.3487 -56.1695 -52.3487 -4390.14 -4.84973 -56.1695 -4.84973 -3891.47 GPRESSURE: 3659 -4392.5 -57.4786 -57.2909 -53.9681 -4367.66 -1.31316 -56.3893 -6.14073 -3874.65 ENERGY: 3659 2613.9652 3622.6718 5539.9823 9.2140 -91321.6149 2454.9861 0.0000 0.0000 0.0000 -77080.7955 0.0000 -77080.7955 -77080.7955 0.0000 -4231.1232 -4211.6038 329585.6008 -4231.1232 -4211.6038 LINE MINIMIZER BRACKET: DX 0.000484914 0.000969828 DU -0.511871 1.52058 DUDX -1901.75 -234.914 3115.28 PRESSURE: 3660 -4396.44 -56.1952 -57.3664 -56.1952 -4373.63 -3.07814 -57.3664 -3.07814 -3882.6 GPRESSURE: 3660 -4391.24 -60.726 -57.7366 -57.4006 -4367.2 -0.273376 -58.5054 -3.40214 -3876.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 2608.2605 3620.3695 5540.0479 9.1869 -91314.3201 2454.1458 0.0000 0.0000 0.0000 -77082.3095 0.0000 -77082.3095 -77082.3095 0.0000 -4217.5556 -4211.5164 329585.6008 -4217.5556 -4211.5164 LINE MINIMIZER BRACKET: DX 0.000484914 9.69828e-05 DU -0.511871 0.00653603 DUDX -1901.75 -234.914 99.0725 PRESSURE: 3661 -4395.5 -56.4561 -57.4462 -56.4561 -4372.59 -2.96864 -57.4462 -2.96864 -3882.1 GPRESSURE: 3661 -4391.18 -60.9472 -57.7667 -57.6349 -4367.18 -0.21375 -58.647 -3.23001 -3876.24 ENERGY: 3661 2607.9414 3620.2305 5540.0534 9.1859 -91313.8417 2454.0974 0.0000 0.0000 0.0000 -77082.3331 0.0000 -77082.3331 -77082.3331 0.0000 -4216.7309 -4211.5359 329585.6008 -4216.7309 -4211.5359 LINE MINIMIZER BRACKET: DX 3.76812e-05 5.93016e-05 DU -0.0170506 0.0235866 DUDX -234.914 -105.219 99.0725 PRESSURE: 3662 -4395.59 -56.4266 -57.4406 -56.4266 -4372.69 -2.98297 -57.4406 -2.98297 -3882.16 GPRESSURE: 3662 -4391.19 -60.922 -57.7666 -57.6081 -4367.18 -0.222581 -58.6349 -3.25131 -3876.24 ENERGY: 3662 2607.9743 3620.2449 5540.0528 9.1860 -91313.8913 2454.1024 0.0000 0.0000 0.0000 -77082.3307 0.0000 -77082.3307 -77082.3307 0.0000 -4216.8161 -4211.5333 329585.6008 -4216.8161 -4211.5333 LINE MINIMIZER BRACKET: DX 3.76812e-05 6.20294e-06 DU -0.0170506 0.00238198 DUDX -234.914 -105.219 -83.8024 PRESSURE: 3663 -4395.5 -56.4561 -57.4462 -56.4561 -4372.59 -2.96864 -57.4462 -2.96864 -3882.1 GPRESSURE: 3663 -4391.18 -60.9472 -57.7667 -57.6349 -4367.18 -0.213746 -58.647 -3.23002 -3876.24 ENERGY: 3663 2607.9414 3620.2305 5540.0534 9.1859 -91313.8417 2454.0974 0.0000 0.0000 0.0000 -77082.3331 0.0000 -77082.3331 -77082.3331 0.0000 -4216.7309 -4211.5359 329585.6008 -4216.7309 -4211.5359 LINE MINIMIZER REDUCING GRADIENT FROM 3056.4 TO 3.0564 PRESSURE: 3664 -4398.6 -57.8566 -57.1873 -57.8566 -4375.24 -4.1324 -57.1873 -4.1324 -3887.03 GPRESSURE: 3664 -4392.68 -61.6757 -58.2895 -58.1498 -4368.32 -0.936426 -58.6379 -4.37781 -3880.36 ENERGY: 3664 2607.9006 3620.6890 5540.0240 9.1588 -91315.6892 2454.3930 0.0000 0.0000 0.0000 -77083.5237 0.0000 -77083.5237 -77083.5237 0.0000 -4220.2914 -4213.7860 329585.6008 -4220.2914 -4213.7860 PRESSURE: 3665 -4402.38 -59.2771 -56.9117 -59.2771 -4378.39 -5.29821 -56.9117 -5.29821 -3892.55 GPRESSURE: 3665 -4394.33 -62.4315 -58.8103 -58.6898 -4369.45 -1.66745 -58.6215 -5.53646 -3884.57 ENERGY: 3665 2608.3111 3621.2827 5540.0051 9.1457 -91317.5619 2454.7458 0.0000 0.0000 0.0000 -77084.0716 0.0000 -77084.0716 -77084.0716 0.0000 -4224.4413 -4216.1155 329585.6008 -4224.4413 -4216.1155 PRESSURE: 3666 -4411.62 -61.9936 -56.3061 -61.9936 -4386.5 -7.55352 -56.3061 -7.55352 -3905.39 GPRESSURE: 3666 -4397.74 -63.8513 -59.843 -59.6553 -4371.94 -3.08351 -58.5833 -7.80524 -3893.27 ENERGY: 3666 2610.4859 3622.8759 5539.9983 9.1612 -91321.3770 2455.6246 0.0000 0.0000 0.0000 -77083.2311 0.0000 -77083.2311 -77083.2311 0.0000 -4234.5018 -4220.9851 329585.6008 -4234.5018 -4220.9851 LINE MINIMIZER BRACKET: DX 0.000522683 0.00104537 DU -0.547815 0.840503 DUDX -1789.28 -521.969 2017.44 PRESSURE: 3667 -4403.97 -59.7977 -56.7756 -59.7977 -4379.75 -5.74195 -56.7756 -5.74195 -3894.88 GPRESSURE: 3667 -4394.94 -62.695 -58.9894 -58.8659 -4369.87 -1.9434 -58.5932 -5.98122 -3886.23 ENERGY: 3667 2608.5964 3621.5535 5540.0005 9.1443 -91318.2722 2454.9004 0.0000 0.0000 0.0000 -77084.0771 0.0000 -77084.0771 -77084.0771 0.0000 -4226.1971 -4217.0125 329585.6008 -4226.1971 -4217.0125 LINE MINIMIZER BRACKET: DX 0.00020575 0.000839615 DU -0.00551489 0.846018 DUDX -521.969 -22.7283 2017.44 PRESSURE: 3668 -4404.67 -60.0055 -56.7504 -60.0055 -4380.37 -5.89853 -56.7504 -5.89853 -3895.86 GPRESSURE: 3668 -4395.22 -62.7982 -59.0931 -58.9333 -4370.09 -2.03333 -58.6134 -6.13744 -3886.93 ENERGY: 3668 2608.7329 3621.6701 5539.9990 9.1444 -91318.5887 2454.9661 0.0000 0.0000 0.0000 -77084.0762 0.0000 -77084.0762 -77084.0762 0.0000 -4226.9696 -4217.4122 329585.6008 -4226.9696 -4217.4122 LINE MINIMIZER BRACKET: DX 0.00020575 8.39615e-05 DU -0.00551489 0.000885853 DUDX -521.969 -22.7283 181.059 PRESSURE: 3669 -4404.22 -59.8669 -56.7751 -59.8669 -4379.96 -5.80004 -56.7751 -5.80004 -3895.22 GPRESSURE: 3669 -4395.04 -62.7274 -59.0335 -58.8864 -4369.95 -1.97928 -58.6087 -6.03905 -3886.48 ENERGY: 3669 2608.6417 3621.5929 5539.9999 9.1443 -91318.3872 2454.9227 0.0000 0.0000 0.0000 -77084.0856 0.0000 -77084.0856 -77084.0856 0.0000 -4226.4673 -4217.1574 329585.6008 -4226.4673 -4217.1574 LINE MINIMIZER BRACKET: DX 2.86713e-05 5.52903e-05 DU -0.00851085 0.0093967 DUDX -22.7283 46.9493 181.059 PRESSURE: 3670 -4404.19 -59.8555 -56.7756 -59.8555 -4379.94 -5.79431 -56.7756 -5.79431 -3895.19 GPRESSURE: 3670 -4395.04 -62.7198 -59.0298 -58.88 -4369.94 -1.97584 -58.6075 -6.03341 -3886.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 2608.6371 3621.5890 5540.0000 9.1443 -91318.3760 2454.9204 0.0000 0.0000 0.0000 -77084.0852 0.0000 -77084.0852 -77084.0852 0.0000 -4226.4405 -4217.1433 329585.6008 -4226.4405 -4217.1433 LINE MINIMIZER BRACKET: DX 2.86713e-06 5.52903e-05 DU -0.000425046 0.0093967 DUDX 40.0024 46.9493 181.059 PRESSURE: 3671 -4404.22 -59.8669 -56.7751 -59.8669 -4379.96 -5.80004 -56.7751 -5.80004 -3895.22 GPRESSURE: 3671 -4395.04 -62.7274 -59.0335 -58.8864 -4369.95 -1.97927 -58.6087 -6.03905 -3886.48 ENERGY: 3671 2608.6417 3621.5929 5539.9999 9.1443 -91318.3872 2454.9227 0.0000 0.0000 0.0000 -77084.0856 0.0000 -77084.0856 -77084.0856 0.0000 -4226.4673 -4217.1575 329585.6008 -4226.4673 -4217.1575 LINE MINIMIZER REDUCING GRADIENT FROM 3751.06 TO 3.75106 PRESSURE: 3672 -4395.79 -60.5834 -56.9659 -60.5834 -4376.36 -7.23753 -56.9659 -7.23753 -3883.8 GPRESSURE: 3672 -4391.08 -63.07 -59.4384 -59.0402 -4372.08 -2.79233 -58.4942 -7.10989 -3880.34 ENERGY: 3672 2606.8486 3620.9820 5539.9702 9.1414 -91317.4391 2455.1325 0.0000 0.0000 0.0000 -77085.3645 0.0000 -77085.3645 -77085.3645 0.0000 -4218.6513 -4214.5011 329585.6008 -4218.6513 -4214.5011 PRESSURE: 3673 -4388.08 -61.214 -57.1608 -61.214 -4373.52 -8.56105 -57.1608 -8.56105 -3873.1 GPRESSURE: 3673 -4387.19 -63.3349 -59.8598 -59.1068 -4374.31 -3.49445 -58.404 -8.07494 -3874.3 ENERGY: 3673 2605.6595 3620.5134 5539.9517 9.1580 -91316.5043 2455.4105 0.0000 0.0000 0.0000 -77085.8111 0.0000 -77085.8111 -77085.8111 0.0000 -4211.5672 -4211.9346 329585.6008 -4211.5672 -4211.9346 PRESSURE: 3674 -4375.03 -62.5359 -57.3843 -62.5359 -4370.02 -11.3588 -57.3843 -11.3588 -3853.77 GPRESSURE: 3674 -4379.81 -63.959 -60.5924 -59.3201 -4379 -5.06467 -58.1106 -10.1636 -3862.39 ENERGY: 3674 2605.0936 3620.0032 5539.9481 9.2494 -91314.6828 2456.1730 0.0000 0.0000 0.0000 -77084.2155 0.0000 -77084.2155 -77084.2155 0.0000 -4199.6037 -4207.0692 329585.6008 -4199.6037 -4207.0692 LINE MINIMIZER BRACKET: DX 0.000457252 0.000914504 DU -0.44668 1.59562 DUDX -1913.63 -76.7026 3600.32 PRESSURE: 3675 -4386.64 -61.3271 -57.1681 -61.3271 -4373.07 -8.83157 -57.1681 -8.83157 -3871.02 GPRESSURE: 3675 -4386.44 -63.3777 -59.9156 -59.1108 -4374.8 -3.64155 -58.3553 -8.27156 -3873.07 ENERGY: 3675 2605.4942 3620.4368 5539.9493 9.1636 -91316.3222 2455.4744 0.0000 0.0000 0.0000 -77085.8040 0.0000 -77085.8040 -77085.8040 0.0000 -4210.2421 -4211.4347 329585.6008 -4210.2421 -4211.4347 LINE MINIMIZER BRACKET: DX 0.000457252 9.14504e-05 DU -0.44668 0.00717995 DUDX -1913.63 -76.7026 290.74 PRESSURE: 3676 -4387.7 -61.2293 -57.1716 -61.2293 -4373.37 -8.63006 -57.1716 -8.63006 -3872.59 GPRESSURE: 3676 -4386.99 -63.3322 -59.8834 -59.0967 -4374.39 -3.53261 -58.4004 -8.12631 -3874 ENERGY: 3676 2605.6164 3620.4940 5539.9511 9.1593 -91316.4446 2455.4260 0.0000 0.0000 0.0000 -77085.7978 0.0000 -77085.7978 -77085.7978 0.0000 -4211.2198 -4211.7933 329585.6008 -4211.2198 -4211.7933 LINE MINIMIZER BRACKET: DX 0.000457252 2.25961e-05 DU -0.44668 0.0133717 DUDX -1913.63 -76.7026 14.1429 PRESSURE: 3677 -4388.04 -61.221 -57.1595 -61.221 -4373.51 -8.5678 -57.1595 -8.5678 -3873.05 GPRESSURE: 3677 -4387.17 -63.3403 -59.8598 -59.1115 -4374.32 -3.49823 -58.4011 -8.07975 -3874.27 ENERGY: 3677 2605.6552 3620.5115 5539.9516 9.1581 -91316.4992 2455.4121 0.0000 0.0000 0.0000 -77085.8108 0.0000 -77085.8108 -77085.8108 0.0000 -4211.5335 -4211.9215 329585.6008 -4211.5335 -4211.9215 LINE MINIMIZER BRACKET: DX 0.000457252 2.25961e-06 DU -0.44668 0.000326251 DUDX -1913.63 -76.7026 -67.614 PRESSURE: 3678 -4388.08 -61.214 -57.1608 -61.214 -4373.52 -8.56105 -57.1608 -8.56105 -3873.1 GPRESSURE: 3678 -4387.19 -63.3349 -59.8598 -59.1068 -4374.31 -3.49446 -58.404 -8.07495 -3874.3 ENERGY: 3678 2605.6595 3620.5134 5539.9517 9.1580 -91316.5043 2455.4105 0.0000 0.0000 0.0000 -77085.8111 0.0000 -77085.8111 -77085.8111 0.0000 -4211.5672 -4211.9346 329585.6008 -4211.5672 -4211.9346 LINE MINIMIZER REDUCING GRADIENT FROM 3566.69 TO 3.56669 PRESSURE: 3679 -4385.81 -59.1546 -57.6981 -59.1546 -4368.36 -8.73703 -57.6981 -8.73703 -3871.36 GPRESSURE: 3679 -4388.26 -61.6539 -59.7851 -57.5413 -4372.3 -3.84726 -58.0572 -8.37247 -3874.88 ENERGY: 3679 2604.1207 3620.0517 5539.9116 9.1758 -91316.0421 2455.5974 0.0000 0.0000 0.0000 -77087.1849 0.0000 -77087.1849 -77087.1849 0.0000 -4208.5071 -4211.8129 329585.6008 -4208.5071 -4211.8129 PRESSURE: 3680 -4384.18 -57.0949 -58.2718 -57.0949 -4363.66 -8.94704 -58.2718 -8.94704 -3870.19 GPRESSURE: 3680 -4389.37 -59.9791 -59.7641 -55.9758 -4370.14 -4.23736 -57.7618 -8.71838 -3875.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 2603.1031 3619.7234 5539.8792 9.2013 -91315.5015 2455.8438 0.0000 0.0000 0.0000 -77087.7506 0.0000 -77087.7506 -77087.7506 0.0000 -4206.0111 -4211.6489 329585.6008 -4206.0111 -4211.6489 PRESSURE: 3681 -4382.95 -53.0674 -59.3047 -53.0674 -4356.5 -9.33301 -59.3047 -9.33301 -3869.98 GPRESSURE: 3681 -4391.78 -56.7287 -59.6811 -52.944 -4366.22 -4.97366 -57.1105 -9.37549 -3876.92 ENERGY: 3681 2602.6345 3619.4673 5539.8375 9.2753 -91314.5545 2456.5165 0.0000 0.0000 0.0000 -77086.8233 0.0000 -77086.8233 -77086.8233 0.0000 -4203.1438 -4211.6402 329585.6008 -4203.1438 -4211.6402 LINE MINIMIZER BRACKET: DX 0.000475719 0.000951438 DU -0.565716 0.927371 DUDX -2043.68 -518.775 2539.16 PRESSURE: 3682 -4383.8 -56.3936 -58.4574 -56.3936 -4362.19 -9.00182 -58.4574 -9.00182 -3869.98 GPRESSURE: 3682 -4389.8 -59.4111 -59.7519 -55.4482 -4369.4 -4.35327 -57.651 -8.82132 -3875.69 ENERGY: 3682 2602.8717 3619.6406 5539.8698 9.2120 -91315.3368 2455.9433 0.0000 0.0000 0.0000 -77087.7994 0.0000 -77087.7994 -77087.7994 0.0000 -4205.3248 -4211.6306 329585.6008 -4205.3248 -4211.6306 LINE MINIMIZER BRACKET: DX 0.000165246 0.000786192 DU -0.0487694 0.97614 DUDX -518.775 11.532 2539.16 PRESSURE: 3683 -4383.85 -56.463 -58.4457 -56.463 -4362.35 -8.99244 -58.4457 -8.99244 -3870.01 GPRESSURE: 3683 -4389.77 -59.4678 -59.7594 -55.4998 -4369.49 -4.33753 -57.6688 -8.80729 -3875.68 ENERGY: 3683 2602.8920 3619.6482 5539.8707 9.2108 -91315.3644 2455.9331 0.0000 0.0000 0.0000 -77087.8096 0.0000 -77087.8096 -77087.8096 0.0000 -4205.4028 -4211.6450 329585.6008 -4205.4028 -4211.6450 LINE MINIMIZER BRACKET: DX 0.000148721 1.65246e-05 DU -0.0589446 0.0101752 DUDX -518.775 -41.5193 11.532 PRESSURE: 3684 -4383.85 -56.4545 -58.4447 -56.4545 -4362.33 -8.9945 -58.4447 -8.9945 -3870.01 GPRESSURE: 3684 -4389.78 -59.4606 -59.7563 -55.493 -4369.48 -4.34016 -57.6649 -8.80997 -3875.68 ENERGY: 3684 2602.8900 3619.6474 5539.8706 9.2110 -91315.3659 2455.9341 0.0000 0.0000 0.0000 -77087.8128 0.0000 -77087.8128 -77087.8128 0.0000 -4205.3999 -4211.6485 329585.6008 -4205.3999 -4211.6485 LINE MINIMIZER BRACKET: DX 1.65246e-06 1.48721e-05 DU -0.0032427 0.0134179 DUDX -41.5193 -36.2044 11.532 PRESSURE: 3685 -4383.85 -56.4479 -58.4482 -56.4479 -4362.32 -8.99314 -58.4482 -8.99314 -3870.01 GPRESSURE: 3685 -4389.78 -59.4552 -59.7581 -55.4879 -4369.47 -4.33922 -57.6659 -8.80912 -3875.69 ENERGY: 3685 2602.8881 3619.6467 5539.8705 9.2111 -91315.3640 2455.9350 0.0000 0.0000 0.0000 -77087.8126 0.0000 -77087.8126 -77087.8126 0.0000 -4205.3936 -4211.6479 329585.6008 -4205.3936 -4211.6479 LINE MINIMIZER BRACKET: DX 1.65246e-06 1.48721e-06 DU -0.0032427 0.000266887 DUDX -41.5193 -36.2044 -31.429 PRESSURE: 3686 -4383.85 -56.4545 -58.4447 -56.4545 -4362.33 -8.99451 -58.4447 -8.99451 -3870.01 GPRESSURE: 3686 -4389.78 -59.4606 -59.7563 -55.493 -4369.48 -4.34015 -57.6649 -8.80997 -3875.68 ENERGY: 3686 2602.8900 3619.6474 5539.8706 9.2110 -91315.3659 2455.9341 0.0000 0.0000 0.0000 -77087.8128 0.0000 -77087.8128 -77087.8128 0.0000 -4205.3999 -4211.6485 329585.6008 -4205.3999 -4211.6485 LINE MINIMIZER REDUCING GRADIENT FROM 3647.46 TO 3.64746 PRESSURE: 3687 -4388.38 -56.7031 -58.1388 -56.7031 -4366.22 -8.91703 -58.1388 -8.91703 -3878.62 GPRESSURE: 3687 -4390.36 -59.2454 -59.2251 -55.861 -4367.06 -4.95551 -57.094 -9.29791 -3880.45 ENERGY: 3687 2603.9085 3619.8513 5539.8363 9.2036 -91318.2527 2456.2792 0.0000 0.0000 0.0000 -77089.1738 0.0000 -77089.1738 -77089.1738 0.0000 -4211.0726 -4212.6231 329585.6008 -4211.0726 -4212.6231 PRESSURE: 3688 -4393.54 -56.871 -57.8685 -56.871 -4370.87 -8.83931 -57.8685 -8.83931 -3887.89 GPRESSURE: 3688 -4390.94 -58.9555 -58.7472 -56.1484 -4364.79 -5.57397 -56.5756 -9.79638 -3885.29 ENERGY: 3688 2605.3998 3620.1926 5539.8096 9.2031 -91321.1554 2456.6810 0.0000 0.0000 0.0000 -77089.8693 0.0000 -77089.8693 -77089.8693 0.0000 -4217.4333 -4213.6710 329585.6008 -4217.4333 -4213.6710 PRESSURE: 3689 -4405.89 -57.2877 -57.1509 -57.2877 -4382 -8.73056 -57.1509 -8.73056 -3908.42 GPRESSURE: 3689 -4392.26 -58.467 -57.669 -56.7935 -4360.18 -6.87121 -55.4276 -10.8468 -3895.17 ENERGY: 3689 2609.8056 3621.2869 5539.7795 9.2223 -91326.9105 2457.6564 0.0000 0.0000 0.0000 -77089.1597 0.0000 -77089.1597 -77089.1597 0.0000 -4232.1035 -4215.8707 329585.6008 -4232.1035 -4215.8707 LINE MINIMIZER BRACKET: DX 0.00046455 0.000929101 DU -0.695537 0.709569 DUDX -2190.73 -731.332 2200.65 PRESSURE: 3690 -4396.36 -56.9465 -57.6807 -56.9465 -4373.38 -8.77237 -57.6807 -8.77237 -3892.75 GPRESSURE: 3690 -4391.29 -58.8093 -58.4648 -56.2826 -4363.68 -5.85123 -56.279 -10.0095 -3887.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 2606.3018 3620.4096 5539.7994 9.2053 -91322.6094 2456.8983 0.0000 0.0000 0.0000 -77089.9950 0.0000 -77089.9950 -77089.9950 0.0000 -4220.8286 -4214.2430 329585.6008 -4220.8286 -4214.2430 LINE MINIMIZER BRACKET: DX 0.000227244 0.000701857 DU -0.125695 0.835264 DUDX -731.332 -15.489 2200.65 PRESSURE: 3691 -4397.2 -56.9682 -57.6182 -56.9682 -4374.13 -8.7685 -57.6182 -8.7685 -3894.29 GPRESSURE: 3691 -4391.35 -58.7607 -58.3736 -56.3198 -4363.29 -5.95381 -56.1823 -10.0946 -3888.53 ENERGY: 3691 2606.6033 3620.4832 5539.7966 9.2063 -91323.0296 2456.9682 0.0000 0.0000 0.0000 -77089.9719 0.0000 -77089.9719 -77089.9719 0.0000 -4221.8757 -4214.3879 329585.6008 -4221.8757 -4214.3879 LINE MINIMIZER BRACKET: DX 0.000227244 7.01857e-05 DU -0.125695 0.0230535 DUDX -731.332 -15.489 205.497 PRESSURE: 3692 -4396.44 -56.9476 -57.6766 -56.9476 -4373.45 -8.77342 -57.6766 -8.77342 -3892.91 GPRESSURE: 3692 -4391.3 -58.804 -58.4579 -56.2851 -4363.64 -5.863 -56.2717 -10.0195 -3887.84 ENERGY: 3692 2606.3314 3620.4168 5539.7991 9.2054 -91322.6529 2456.9052 0.0000 0.0000 0.0000 -77089.9950 0.0000 -77089.9950 -77089.9950 0.0000 -4220.9344 -4214.2592 329585.6008 -4220.9344 -4214.2592 LINE MINIMIZER BRACKET: DX 0.000227244 7.01857e-06 DU -0.125695 3.31645e-05 DUDX -731.332 -15.489 6.60678 PRESSURE: 3693 -4396.39 -56.9466 -57.6802 -56.9466 -4373.41 -8.77125 -57.6802 -8.77125 -3892.82 GPRESSURE: 3693 -4391.3 -58.8071 -58.4632 -56.2832 -4363.66 -5.85442 -56.2772 -10.0117 -3887.8 ENERGY: 3693 2606.3131 3620.4124 5539.7993 9.2053 -91322.6295 2456.9009 0.0000 0.0000 0.0000 -77089.9985 0.0000 -77089.9985 -77089.9985 0.0000 -4220.8732 -4214.2533 329585.6008 -4220.8732 -4214.2533 LINE MINIMIZER BRACKET: DX 2.68896e-06 4.32961e-06 DU -0.00349616 0.00352932 DUDX -15.489 -7.03003 6.60678 PRESSURE: 3694 -4396.4 -56.9467 -57.6796 -56.9467 -4373.41 -8.77132 -57.6796 -8.77132 -3892.83 GPRESSURE: 3694 -4391.3 -58.8067 -58.4624 -56.2834 -4363.66 -5.85514 -56.2764 -10.0123 -3887.8 ENERGY: 3694 2606.3150 3620.4128 5539.7993 9.2053 -91322.6326 2456.9014 0.0000 0.0000 0.0000 -77089.9988 0.0000 -77089.9988 -77089.9988 0.0000 -4220.8800 -4214.2546 329585.6008 -4220.8800 -4214.2546 LINE MINIMIZER BRACKET: DX 4.32961e-07 3.89665e-06 DU -0.000321509 0.00385083 DUDX -7.03003 -5.66462 6.60678 PRESSURE: 3695 -4396.4 -56.9463 -57.6798 -56.9463 -4373.42 -8.77148 -57.6798 -8.77148 -3892.84 GPRESSURE: 3695 -4391.3 -58.8059 -58.4624 -56.283 -4363.66 -5.85589 -56.2764 -10.0129 -3887.81 ENERGY: 3695 2606.3166 3620.4132 5539.7993 9.2053 -91322.6344 2456.9018 0.0000 0.0000 0.0000 -77089.9982 0.0000 -77089.9982 -77089.9982 0.0000 -4220.8853 -4214.2549 329585.6008 -4220.8853 -4214.2549 LINE MINIMIZER BRACKET: DX 4.32961e-07 3.89665e-07 DU -0.000321509 0.000611086 DUDX -7.03003 -5.66462 -4.43362 PRESSURE: 3696 -4396.4 -56.9467 -57.6796 -56.9467 -4373.41 -8.77132 -57.6796 -8.77132 -3892.83 GPRESSURE: 3696 -4391.3 -58.8067 -58.4624 -56.2834 -4363.66 -5.85515 -56.2764 -10.0123 -3887.8 ENERGY: 3696 2606.3150 3620.4128 5539.7993 9.2053 -91322.6326 2456.9014 0.0000 0.0000 0.0000 -77089.9988 0.0000 -77089.9988 -77089.9988 0.0000 -4220.8800 -4214.2546 329585.6008 -4220.8800 -4214.2546 LINE MINIMIZER REDUCING GRADIENT FROM 3879.72 TO 3.87972 PRESSURE: 3697 -4398.84 -57.4828 -56.6206 -57.4828 -4378.28 -10.0137 -56.6206 -10.0137 -3890.29 GPRESSURE: 3697 -4390.33 -58.4113 -57.9506 -56.4369 -4364.44 -7.22844 -55.6027 -11.6062 -3883.77 ENERGY: 3697 2607.6372 3620.2399 5539.7339 9.1830 -91325.3263 2457.2566 0.0000 0.0000 0.0000 -77091.2758 0.0000 -77091.2758 -77091.2758 0.0000 -4222.4703 -4212.8475 329585.6008 -4222.4703 -4212.8475 PRESSURE: 3698 -4402.09 -58.0266 -55.5281 -58.0266 -4383.94 -11.2048 -55.5281 -11.2048 -3888.38 GPRESSURE: 3698 -4389.48 -58.0286 -57.4257 -56.6058 -4365.36 -8.55672 -54.917 -13.1549 -3879.75 ENERGY: 3698 2609.5064 3620.2206 5539.6793 9.1759 -91328.0382 2457.6698 0.0000 0.0000 0.0000 -77091.7862 0.0000 -77091.7862 -77091.7862 0.0000 -4224.8055 -4211.5282 329585.6008 -4224.8055 -4211.5282 PRESSURE: 3699 -4410.8 -59.0753 -53.4734 -59.0753 -4397.28 -13.5954 -53.4734 -13.5954 -3887.07 GPRESSURE: 3699 -4387.95 -57.223 -56.5744 -56.8831 -4367.23 -11.2341 -53.7431 -16.2757 -3872.31 ENERGY: 3699 2614.8862 3620.6421 5539.6022 9.2068 -91333.5230 2458.6729 0.0000 0.0000 0.0000 -77090.5127 0.0000 -77090.5127 -77090.5127 0.0000 -4231.7170 -4209.1629 329585.6008 -4231.7170 -4209.1629 LINE MINIMIZER BRACKET: DX 0.000445982 0.000891963 DU -0.51048 1.27354 DUDX -2132.71 -384.945 3114.1 PRESSURE: 3700 -4402.87 -58.1484 -55.2989 -58.1484 -4385.27 -11.4422 -55.2989 -11.4422 -3888.1 GPRESSURE: 3700 -4389.3 -57.9535 -57.3214 -56.6467 -4365.6 -8.82445 -54.7781 -13.4701 -3878.94 TIMING: 3700 CPU: 36.5044, 0.00958982/step Wall: 36.5044, 0.00958984/step, 0.000799153 hours remaining, 3658.347656 MB of memory 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 2609.9737 3620.2363 5539.6690 9.1763 -91328.6313 2457.7651 0.0000 0.0000 0.0000 -77091.8108 0.0000 -77091.8108 -77091.8108 0.0000 -4225.4148 -4211.2777 329585.6008 -4225.4148 -4211.2777 LINE MINIMIZER BRACKET: DX 9.47066e-05 0.000797257 DU -0.0246031 1.29814 DUDX -384.945 -13.835 3114.1 PRESSURE: 3701 -4403.56 -58.2522 -55.1456 -58.2522 -4386.38 -11.6649 -55.1456 -11.6649 -3887.9 GPRESSURE: 3701 -4389.16 -57.8919 -57.2737 -56.6828 -4365.77 -9.07041 -54.6979 -13.7579 -3878.26 ENERGY: 3701 2610.3863 3620.2548 5539.6608 9.1772 -91329.1247 2457.8473 0.0000 0.0000 0.0000 -77091.7983 0.0000 -77091.7983 -77091.7983 0.0000 -4225.9461 -4211.0621 329585.6008 -4225.9461 -4211.0621 LINE MINIMIZER BRACKET: DX 9.47066e-05 7.97257e-05 DU -0.0246031 0.0125484 DUDX -384.945 -13.835 298.728 PRESSURE: 3702 -4402.94 -58.1614 -55.2926 -58.1614 -4385.37 -11.4613 -55.2926 -11.4613 -3888.06 GPRESSURE: 3702 -4389.28 -57.9504 -57.3257 -56.6532 -4365.6 -8.84583 -54.7791 -13.4956 -3878.85 ENERGY: 3702 2610.0142 3620.2379 5539.6682 9.1764 -91328.6731 2457.7732 0.0000 0.0000 0.0000 -77091.8032 0.0000 -77091.8032 -77091.8032 0.0000 -4225.4580 -4211.2470 329585.6008 -4225.4580 -4211.2470 LINE MINIMIZER BRACKET: DX 9.47066e-05 7.97257e-06 DU -0.0246031 0.00768033 DUDX -384.945 -13.835 17.4783 PRESSURE: 3703 -4402.88 -58.1475 -55.2994 -58.1475 -4385.27 -11.4479 -55.2994 -11.4479 -3888.1 GPRESSURE: 3703 -4389.3 -57.951 -57.323 -56.6451 -4365.59 -8.83041 -54.7794 -13.4764 -3878.93 ENERGY: 3703 2609.9778 3620.2364 5539.6689 9.1763 -91328.6338 2457.7659 0.0000 0.0000 0.0000 -77091.8084 0.0000 -77091.8084 -77091.8084 0.0000 -4225.4171 -4211.2727 329585.6008 -4225.4171 -4211.2727 LINE MINIMIZER BRACKET: DX 9.47066e-05 7.97257e-07 DU -0.0246031 0.00241524 DUDX -384.945 -13.835 -10.6896 PRESSURE: 3704 -4402.87 -58.1484 -55.2989 -58.1484 -4385.27 -11.4422 -55.2989 -11.4422 -3888.1 GPRESSURE: 3704 -4389.3 -57.9535 -57.3214 -56.6467 -4365.6 -8.82445 -54.7781 -13.47 -3878.94 ENERGY: 3704 2609.9737 3620.2363 5539.6690 9.1763 -91328.6313 2457.7651 0.0000 0.0000 0.0000 -77091.8108 0.0000 -77091.8108 -77091.8108 0.0000 -4225.4148 -4211.2777 329585.6008 -4225.4148 -4211.2777 LINE MINIMIZER REDUCING GRADIENT FROM 3644.74 TO 3.64474 PRESSURE: 3705 -4398.18 -56.1114 -55.4811 -56.1114 -4378.04 -10.1004 -55.4811 -10.1004 -3886.99 GPRESSURE: 3705 -4388.31 -56.0521 -57.5741 -54.7479 -4365.28 -7.99365 -55.4243 -12.2806 -3880.15 ENERGY: 3705 2608.5686 3619.4684 5539.6114 9.1823 -91327.8033 2457.8528 0.0000 0.0000 0.0000 -77093.1198 0.0000 -77093.1198 -77093.1198 0.0000 -4221.0696 -4211.2455 329585.6008 -4221.0696 -4211.2455 PRESSURE: 3706 -4394.11 -54.0968 -55.6963 -54.0968 -4371.41 -8.69469 -55.6963 -8.69469 -3886.45 GPRESSURE: 3706 -4387.32 -54.1654 -57.8781 -52.8601 -4364.93 -7.09574 -56.1243 -11.0181 -3881.35 ENERGY: 3706 2607.6733 3618.8518 5539.5625 9.1999 -91326.9106 2457.9951 0.0000 0.0000 0.0000 -77093.6280 0.0000 -77093.6280 -77093.6280 0.0000 -4217.3259 -4211.2003 329585.6008 -4217.3259 -4211.2003 PRESSURE: 3707 -4388.13 -50.2638 -55.8773 -50.2638 -4360.26 -5.86756 -55.8773 -5.86756 -3887.52 GPRESSURE: 3707 -4385.6 -50.5739 -58.296 -49.2584 -4364.48 -5.24969 -57.3286 -8.46071 -3884.11 ENERGY: 3707 2607.4118 3618.0717 5539.4910 9.2698 -91325.2093 2458.4459 0.0000 0.0000 0.0000 -77092.5192 0.0000 -77092.5192 -77092.5192 0.0000 -4211.9683 -4211.3945 329585.6008 -4211.9683 -4211.3945 LINE MINIMIZER BRACKET: DX 0.000458081 0.000916163 DU -0.508235 1.10886 DUDX -2054.51 -464.567 2719.55 PRESSURE: 3708 -4393.1 -53.5738 -55.7195 -53.5738 -4369.69 -8.27605 -55.7195 -8.27605 -3886.46 GPRESSURE: 3708 -4387.05 -53.6817 -57.9303 -52.3705 -4364.84 -6.81185 -56.287 -10.6427 -3881.73 ENERGY: 3708 2607.5153 3618.7075 5539.5505 9.2068 -91326.6711 2458.0443 0.0000 0.0000 0.0000 -77093.6467 0.0000 -77093.6467 -77093.6467 0.0000 -4216.4172 -4211.2082 329585.6008 -4216.4172 -4211.2082 LINE MINIMIZER BRACKET: DX 0.000127058 0.000789105 DU -0.0186415 1.1275 DUDX -464.567 -23.3439 2719.55 PRESSURE: 3709 -4392.5 -53.2272 -55.7264 -53.2272 -4368.66 -8.02793 -55.7264 -8.02793 -3886.49 GPRESSURE: 3709 -4386.89 -53.3563 -57.9545 -52.0463 -4364.8 -6.64931 -56.3809 -10.4197 -3881.97 ENERGY: 3709 2607.4369 3618.6237 5539.5434 9.2115 -91326.5239 2458.0771 0.0000 0.0000 0.0000 -77093.6313 0.0000 -77093.6313 -77093.6313 0.0000 -4215.8808 -4211.2183 329585.6008 -4215.8808 -4211.2183 LINE MINIMIZER BRACKET: DX 0.000127058 7.89105e-05 DU -0.0186415 0.0153332 DUDX -464.567 -23.3439 250.575 PRESSURE: 3710 -4393.04 -53.5484 -55.7232 -53.5484 -4369.6 -8.25228 -55.7232 -8.25228 -3886.47 GPRESSURE: 3710 -4387.04 -53.6582 -57.9356 -52.3468 -4364.85 -6.79717 -56.2994 -10.6212 -3881.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 2607.5068 3618.6989 5539.5498 9.2072 -91326.6603 2458.0475 0.0000 0.0000 0.0000 -77093.6500 0.0000 -77093.6500 -77093.6500 0.0000 -4216.3672 -4211.2135 329585.6008 -4216.3672 -4211.2135 LINE MINIMIZER BRACKET: DX 7.89105e-06 7.10194e-05 DU -0.00335687 0.0186901 DUDX -23.3439 4.01153 250.575 PRESSURE: 3711 -4393.04 -53.5519 -55.7232 -53.5519 -4369.61 -8.25471 -55.7232 -8.25471 -3886.47 GPRESSURE: 3711 -4387.04 -53.6615 -57.9354 -52.3501 -4364.85 -6.79877 -56.2984 -10.6234 -3881.76 ENERGY: 3711 2607.5076 3618.6998 5539.5499 9.2072 -91326.6619 2458.0472 0.0000 0.0000 0.0000 -77093.6502 0.0000 -77093.6502 -77093.6502 0.0000 -4216.3728 -4211.2136 329585.6008 -4216.3728 -4211.2136 LINE MINIMIZER BRACKET: DX 7.10194e-06 7.89105e-07 DU -0.00358455 0.000227675 DUDX -23.3439 1.27102 4.01153 LINE MINIMIZER REDUCING GRADIENT FROM 3573.56 TO 3.57356 PRESSURE: 3712 -4385.98 -53.7636 -55.9174 -53.7636 -4361.09 -8.51977 -55.9174 -8.51977 -3879.43 GPRESSURE: 3712 -4384.76 -54.8455 -57.633 -53.7639 -4363.93 -8.02859 -56.148 -10.8406 -3879.23 ENERGY: 3712 2605.7357 3617.9898 5539.4939 9.2052 -91325.3752 2458.0371 0.0000 0.0000 0.0000 -77094.9135 0.0000 -77094.9135 -77094.9135 0.0000 -4208.8320 -4209.3095 329585.6008 -4208.8320 -4209.3095 PRESSURE: 3713 -4379.59 -54.0315 -56.0295 -54.0315 -4353.25 -8.78215 -56.0295 -8.78215 -3873.02 GPRESSURE: 3713 -4382.55 -56.0775 -57.2696 -55.2166 -4363.06 -9.25196 -55.9368 -11.0512 -3876.76 ENERGY: 3713 2604.4658 3617.4192 5539.4460 9.2099 -91324.0852 2458.0789 0.0000 0.0000 0.0000 -77095.4654 0.0000 -77095.4654 -77095.4654 0.0000 -4201.9521 -4207.4564 329585.6008 -4201.9521 -4207.4564 PRESSURE: 3714 -4368.79 -54.5627 -56.2977 -54.5627 -4339.73 -9.46564 -56.2977 -9.46564 -3862.15 GPRESSURE: 3714 -4378.26 -58.5069 -56.6378 -58.0733 -4361.63 -11.8397 -55.6124 -11.6123 -3871.99 ENERGY: 3714 2603.4333 3616.6963 5539.3744 9.2394 -91321.5388 2458.3207 0.0000 0.0000 0.0000 -77094.4747 0.0000 -77094.4747 -77094.4747 0.0000 -4190.2245 -4203.9623 329585.6008 -4190.2245 -4203.9623 LINE MINIMIZER BRACKET: DX 0.000458458 0.000916916 DU -0.551895 0.990707 DUDX -2045.89 -516.672 2547.52 PRESSURE: 3715 -4377.64 -54.0992 -56.0947 -54.0992 -4350.86 -8.90484 -56.0947 -8.90484 -3871.09 GPRESSURE: 3715 -4381.82 -56.4576 -57.1845 -55.6637 -4362.8 -9.68385 -55.8995 -11.1508 -3875.98 ENERGY: 3715 2604.1625 3617.2645 5539.4322 9.2128 -91323.6650 2458.1036 0.0000 0.0000 0.0000 -77095.4893 0.0000 -77095.4893 -77095.4893 0.0000 -4199.8654 -4206.8686 329585.6008 -4199.8654 -4206.8686 LINE MINIMIZER BRACKET: DX 0.000148309 0.000768607 DU -0.0239019 1.01461 DUDX -516.672 -21.9812 2547.52 PRESSURE: 3716 -4376.66 -54.1579 -56.1265 -54.1579 -4349.67 -8.94119 -56.1265 -8.94119 -3870.09 GPRESSURE: 3716 -4381.45 -56.6774 -57.1415 -55.9186 -4362.69 -9.88023 -55.8816 -11.1778 -3875.55 ENERGY: 3716 2604.0260 3617.1900 5539.4254 9.2146 -91323.4423 2458.1186 0.0000 0.0000 0.0000 -77095.4677 0.0000 -77095.4677 -77095.4677 0.0000 -4198.8057 -4206.5591 329585.6008 -4198.8057 -4206.5591 LINE MINIMIZER BRACKET: DX 0.000148309 7.68607e-05 DU -0.0239019 0.0216708 DUDX -516.672 -21.9812 234.554 PRESSURE: 3717 -4377.54 -54.1107 -56.1021 -54.1107 -4350.73 -8.91585 -56.1021 -8.91585 -3871 GPRESSURE: 3717 -4381.78 -56.4849 -57.1841 -55.6952 -4362.78 -9.71079 -55.902 -11.1611 -3875.94 ENERGY: 3717 2604.1482 3617.2569 5539.4315 9.2130 -91323.6383 2458.1050 0.0000 0.0000 0.0000 -77095.4837 0.0000 -77095.4837 -77095.4837 0.0000 -4199.7535 -4206.8323 329585.6008 -4199.7535 -4206.8323 LINE MINIMIZER BRACKET: DX 0.000148309 7.68607e-06 DU -0.0239019 0.00567407 DUDX -516.672 -21.9812 3.68299 PRESSURE: 3718 -4377.63 -54.1015 -56.0972 -54.1015 -4350.85 -8.90855 -56.0972 -8.90855 -3871.08 GPRESSURE: 3718 -4381.82 -56.4613 -57.1863 -55.6682 -4362.8 -9.6891 -55.9019 -11.1546 -3875.98 ENERGY: 3718 2604.1610 3617.2637 5539.4322 9.2128 -91323.6614 2458.1037 0.0000 0.0000 0.0000 -77095.4879 0.0000 -77095.4879 -77095.4879 0.0000 -4199.8532 -4206.8639 329585.6008 -4199.8532 -4206.8639 LINE MINIMIZER BRACKET: DX 0.000148309 7.68607e-07 DU -0.0239019 0.00147544 DUDX -516.672 -21.9812 -19.4299 PRESSURE: 3719 -4377.64 -54.0992 -56.0947 -54.0992 -4350.86 -8.90484 -56.0947 -8.90484 -3871.09 GPRESSURE: 3719 -4381.82 -56.4576 -57.1845 -55.6637 -4362.8 -9.68385 -55.8995 -11.1509 -3875.98 ENERGY: 3719 2604.1625 3617.2645 5539.4322 9.2128 -91323.6649 2458.1036 0.0000 0.0000 0.0000 -77095.4893 0.0000 -77095.4893 -77095.4893 0.0000 -4199.8654 -4206.8686 329585.6008 -4199.8654 -4206.8686 LINE MINIMIZER REDUCING GRADIENT FROM 3530.33 TO 3.53033 PRESSURE: 3720 -4381.59 -53.9895 -56.1019 -53.9895 -4352.69 -10.518 -56.1019 -10.518 -3867.24 GPRESSURE: 3720 -4383.38 -56.6374 -57.4465 -56.4836 -4361.67 -11.822 -55.738 -12.4757 -3871.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 2604.8335 3617.5023 5539.3681 9.1837 -91325.7814 2458.1690 0.0000 0.0000 0.0000 -77096.7248 0.0000 -77096.7248 -77096.7248 0.0000 -4200.5080 -4205.3593 329585.6008 -4200.5080 -4205.3593 PRESSURE: 3721 -4386.18 -53.8937 -56.1096 -53.8937 -4355.09 -12.0799 -56.1096 -12.0799 -3864.01 GPRESSURE: 3721 -4384.98 -56.8171 -57.7114 -57.3136 -4360.51 -13.9164 -55.5844 -13.7454 -3866.12 ENERGY: 3721 2606.0238 3617.8804 5539.3129 9.1671 -91327.8603 2458.2888 0.0000 0.0000 0.0000 -77097.1871 0.0000 -77097.1871 -77097.1871 0.0000 -4201.7621 -4203.8696 329585.6008 -4201.7621 -4203.8696 PRESSURE: 3722 -4397.54 -53.8429 -56.0475 -53.8429 -4362.2 -15.1161 -56.0475 -15.1161 -3859.74 GPRESSURE: 3722 -4388.54 -57.2856 -58.201 -59.0676 -4358.64 -17.9896 -55.2308 -16.182 -3856.82 ENERGY: 3722 2609.9672 3619.0581 5539.2295 9.1709 -91332.2386 2458.6942 0.0000 0.0000 0.0000 -77096.1186 0.0000 -77096.1186 -77096.1186 0.0000 -4206.4937 -4201.3340 329585.6008 -4206.4937 -4201.3340 LINE MINIMIZER BRACKET: DX 0.000459704 0.000919408 DU -0.462248 1.06843 DUDX -1951.07 -369.068 2805.99 PRESSURE: 3723 -4387.37 -53.8955 -56.1042 -53.8955 -4355.81 -12.4621 -56.1042 -12.4621 -3863.29 GPRESSURE: 3723 -4385.35 -56.8837 -57.7697 -57.5336 -4360.28 -14.4251 -55.5416 -14.0586 -3864.92 ENERGY: 3723 2606.3886 3617.9926 5539.3010 9.1650 -91328.3568 2458.3259 0.0000 0.0000 0.0000 -77097.1837 0.0000 -77097.1837 -77097.1837 0.0000 -4202.1569 -4203.5148 329585.6008 -4202.1569 -4203.5148 LINE MINIMIZER BRACKET: DX 0.000459704 0.000110807 DU -0.462248 0.00338486 DUDX -1951.07 -369.068 12.8256 PRESSURE: 3724 -4386.72 -53.8902 -56.1279 -53.8902 -4355.4 -12.2566 -56.1279 -12.2566 -3863.65 GPRESSURE: 3724 -4385.14 -56.8442 -57.7595 -57.4119 -4360.38 -14.1514 -55.5853 -13.8907 -3865.53 ENERGY: 3724 2606.1885 3617.9312 5539.3074 9.1660 -91328.0739 2458.3056 0.0000 0.0000 0.0000 -77097.1752 0.0000 -77097.1752 -77097.1752 0.0000 -4201.9213 -4203.6872 329585.6008 -4201.9213 -4203.6872 LINE MINIMIZER BRACKET: DX 0.000459704 5.11683e-05 DU -0.462248 0.0118498 DUDX -1951.07 -369.068 -192.691 PRESSURE: 3725 -4386.18 -53.8937 -56.1096 -53.8937 -4355.09 -12.0799 -56.1096 -12.0799 -3864.01 GPRESSURE: 3725 -4384.98 -56.8171 -57.7114 -57.3136 -4360.51 -13.9164 -55.5844 -13.7454 -3866.12 ENERGY: 3725 2606.0238 3617.8804 5539.3129 9.1671 -91327.8603 2458.2888 0.0000 0.0000 0.0000 -77097.1871 0.0000 -77097.1871 -77097.1871 0.0000 -4201.7621 -4203.8696 329585.6008 -4201.7621 -4203.8696 LINE MINIMIZER REDUCING GRADIENT FROM 3568.3 TO 3.5683 PRESSURE: 3726 -4390.68 -53.9359 -56.1739 -53.9359 -4359.67 -10.1637 -56.1739 -10.1637 -3872.26 GPRESSURE: 3726 -4383.99 -55.8636 -58.4935 -56.5988 -4358.59 -12.0534 -56.4464 -11.5523 -3867.98 ENERGY: 3726 2607.5719 3618.4144 5539.2928 9.1483 -91331.3748 2458.3868 0.0000 0.0000 0.0000 -77098.5606 0.0000 -77098.5606 -77098.5606 0.0000 -4207.5362 -4203.5222 329585.6008 -4207.5362 -4203.5222 PRESSURE: 3727 -4395.88 -53.9742 -56.2363 -53.9742 -4364.78 -8.18597 -56.2363 -8.18597 -3881.15 GPRESSURE: 3727 -4383.15 -54.8955 -59.2823 -55.8657 -4356.63 -10.1232 -57.3133 -9.29183 -3869.95 ENERGY: 3727 2609.6170 3619.0849 5539.2827 9.1459 -91334.9008 2458.5390 0.0000 0.0000 0.0000 -77099.2313 0.0000 -77099.2313 -77099.2313 0.0000 -4213.9367 -4203.2428 329585.6008 -4213.9367 -4203.2428 PRESSURE: 3728 -4407.9 -54.1171 -56.4937 -54.1171 -4376.96 -4.48648 -56.4937 -4.48648 -3900.73 GPRESSURE: 3728 -4381.37 -52.9941 -61.0264 -54.4258 -4352.93 -6.49296 -59.2153 -5.02051 -3874.07 ENERGY: 3728 2615.2000 3620.8356 5539.2927 9.1914 -91341.9165 2459.0078 0.0000 0.0000 0.0000 -77098.3890 0.0000 -77098.3890 -77098.3890 0.0000 -4228.5303 -4202.7920 329585.6008 -4228.5303 -4202.7920 LINE MINIMIZER BRACKET: DX 0.00047525 0.0009505 DU -0.670631 0.84228 DUDX -2088.38 -607.106 2362.82 PRESSURE: 3729 -4398.05 -54.0004 -56.2795 -54.0004 -4367.08 -7.47053 -56.2795 -7.47053 -3884.94 GPRESSURE: 3729 -4382.7 -54.5067 -59.6258 -55.5767 -4355.88 -9.42268 -57.6848 -8.46351 -3870.77 ENERGY: 3729 2610.5907 3619.3965 5539.2815 9.1497 -91336.3129 2458.6164 0.0000 0.0000 0.0000 -77099.2780 0.0000 -77099.2780 -77099.2780 0.0000 -4216.6889 -4203.1172 329585.6008 -4216.6889 -4203.1172 LINE MINIMIZER BRACKET: DX 0.000193221 0.000757279 DU -0.0467887 0.889069 DUDX -607.106 -4.50269 2362.82 PRESSURE: 3730 -4398.94 -53.9956 -56.3009 -53.9956 -4367.95 -7.1772 -56.3009 -7.1772 -3886.46 GPRESSURE: 3730 -4382.53 -54.339 -59.7644 -55.4474 -4355.54 -9.1352 -57.8357 -8.12434 -3871.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 2610.9947 3619.5248 5539.2815 9.1520 -91336.8561 2458.6493 0.0000 0.0000 0.0000 -77099.2538 0.0000 -77099.2538 -77099.2538 0.0000 -4217.7829 -4203.0591 329585.6008 -4217.7829 -4203.0591 LINE MINIMIZER BRACKET: DX 0.000193221 7.57279e-05 DU -0.0467887 0.0241955 DUDX -607.106 -4.50269 231.765 PRESSURE: 3731 -4398.13 -53.9932 -56.287 -53.9932 -4367.16 -7.43768 -56.287 -7.43768 -3885.09 GPRESSURE: 3731 -4382.67 -54.4832 -59.6451 -55.5572 -4355.85 -9.39029 -57.705 -8.42642 -3870.8 ENERGY: 3731 2610.6305 3619.4092 5539.2815 9.1500 -91336.3627 2458.6197 0.0000 0.0000 0.0000 -77099.2719 0.0000 -77099.2719 -77099.2719 0.0000 -4216.7922 -4203.1061 329585.6008 -4216.7922 -4203.1061 LINE MINIMIZER BRACKET: DX 0.000193221 7.57279e-06 DU -0.0467887 0.00612825 DUDX -607.106 -4.50269 19.0938 PRESSURE: 3732 -4398.06 -54.0005 -56.2797 -54.0005 -4367.09 -7.46753 -56.2797 -7.46753 -3884.96 GPRESSURE: 3732 -4382.7 -54.5051 -59.6272 -55.5755 -4355.88 -9.41977 -57.6863 -8.46004 -3870.77 ENERGY: 3732 2610.5947 3619.3978 5539.2815 9.1498 -91336.3186 2458.6168 0.0000 0.0000 0.0000 -77099.2781 0.0000 -77099.2781 -77099.2781 0.0000 -4216.6999 -4203.1168 329585.6008 -4216.6999 -4203.1168 LINE MINIMIZER BRACKET: DX 7.57279e-07 6.81551e-06 DU -1.76489e-05 0.0061459 DUDX -4.50269 -2.13946 19.0938 LINE MINIMIZER REDUCING GRADIENT FROM 3816.85 TO 3.81685 PRESSURE: 3733 -4396.94 -54.8782 -55.9885 -54.8782 -4365.99 -8.20049 -55.9885 -8.20049 -3882.3 GPRESSURE: 3733 -4382.66 -54.3501 -59.3206 -55.3643 -4356.75 -9.90172 -57.3942 -8.97217 -3869.88 ENERGY: 3733 2610.0155 3619.3349 5539.2832 9.1508 -91337.1049 2458.6881 0.0000 0.0000 0.0000 -77100.6324 0.0000 -77100.6324 -77100.6324 0.0000 -4215.0790 -4203.0976 329585.6008 -4215.0790 -4203.0976 PRESSURE: 3734 -4396.63 -55.7279 -55.5831 -55.7279 -4365.68 -8.98221 -55.5831 -8.98221 -3880.31 GPRESSURE: 3734 -4382.77 -54.1541 -58.912 -55.1023 -4357.74 -10.4123 -57.009 -9.51543 -3869.03 ENERGY: 3734 2609.8464 3619.3983 5539.2932 9.1618 -91337.9428 2458.8228 0.0000 0.0000 0.0000 -77101.4203 0.0000 -77101.4203 -77101.4203 0.0000 -4214.2094 -4203.1787 329585.6008 -4214.2094 -4203.1787 PRESSURE: 3735 -4398.01 -57.4267 -54.9133 -57.4267 -4367.03 -10.5164 -54.9133 -10.5164 -3878.37 GPRESSURE: 3735 -4383.02 -53.7065 -58.2826 -54.5298 -4359.63 -11.3786 -56.41 -10.5288 -3867.47 ENERGY: 3735 2610.7397 3619.9045 5539.3378 9.2135 -91339.5595 2459.2848 0.0000 0.0000 0.0000 -77101.0792 0.0000 -77101.0792 -77101.0792 0.0000 -4214.4706 -4203.3758 329585.6008 -4214.4706 -4203.3758 LINE MINIMIZER BRACKET: DX 0.000434263 0.000868527 DU -0.787856 0.34106 DUDX -2423.17 -1028.91 1766.91 PRESSURE: 3736 -4396.86 -56.3332 -55.3519 -56.3332 -4365.79 -9.50916 -55.3519 -9.50916 -3879.27 GPRESSURE: 3736 -4382.89 -53.9858 -58.6896 -54.893 -4358.36 -10.7406 -56.7973 -9.86223 -3868.42 ENERGY: 3736 2609.9800 3619.5231 5539.3055 9.1759 -91338.5180 2458.9601 0.0000 0.0000 0.0000 -77101.5734 0.0000 -77101.5734 -77101.5734 0.0000 -4213.9741 -4203.2227 329585.6008 -4213.9741 -4203.2227 LINE MINIMIZER BRACKET: DX 0.000314307 0.00055422 DU -0.153118 0.494178 DUDX -1028.91 -18.3507 1766.91 PRESSURE: 3737 -4396.93 -56.4402 -55.3275 -56.4402 -4365.88 -9.63133 -55.3275 -9.63133 -3879.14 GPRESSURE: 3737 -4382.9 -53.956 -58.6672 -54.8565 -4358.51 -10.8273 -56.777 -9.95181 -3868.33 ENERGY: 3737 2610.0259 3619.5519 5539.3081 9.1790 -91338.6302 2458.9878 0.0000 0.0000 0.0000 -77101.5775 0.0000 -77101.5775 -77101.5775 0.0000 -4213.9828 -4203.2463 329585.6008 -4213.9828 -4203.2463 LINE MINIMIZER BRACKET: DX 5.5422e-05 0.000498798 DU -0.00412193 0.4983 DUDX -18.3507 159.985 1766.91 PRESSURE: 3738 -4396.9 -56.4055 -55.3475 -56.4055 -4365.84 -9.5907 -55.3475 -9.5907 -3879.19 GPRESSURE: 3738 -4382.9 -53.9676 -58.687 -54.87 -4358.45 -10.7991 -56.796 -9.92199 -3868.37 ENERGY: 3738 2610.0095 3619.5419 5539.3072 9.1779 -91338.5923 2458.9783 0.0000 0.0000 0.0000 -77101.5776 0.0000 -77101.5776 -77101.5776 0.0000 -4213.9789 -4203.2383 329585.6008 -4213.9789 -4203.2383 LINE MINIMIZER BRACKET: DX 3.65051e-05 1.89169e-05 DU -0.00418348 6.15472e-05 DUDX -18.3507 99.0859 159.985 LINE MINIMIZER REDUCING GRADIENT FROM 3722.72 TO 3.72272 PRESSURE: 3739 -4394.57 -54.2775 -56.1277 -54.2775 -4360.87 -11.0463 -56.1277 -11.0463 -3873.15 GPRESSURE: 3739 -4386.18 -52.3731 -58.69 -52.9843 -4359.86 -11.7462 -56.3793 -10.8236 -3869.92 ENERGY: 3739 2607.3962 3619.3182 5539.3141 9.1706 -91337.0651 2459.0636 0.0000 0.0000 0.0000 -77102.8024 0.0000 -77102.8024 -77102.8024 0.0000 -4209.5307 -4205.3185 329585.6008 -4209.5307 -4205.3185 PRESSURE: 3740 -4392.96 -52.1721 -56.8132 -52.1721 -4356.66 -12.4966 -56.8132 -12.4966 -3867.85 GPRESSURE: 3740 -4389.53 -50.7942 -58.6212 -51.0979 -4361.36 -12.6748 -55.8781 -11.709 -3871.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 2605.3059 3619.2357 5539.3299 9.1736 -91335.5692 2459.2099 0.0000 0.0000 0.0000 -77103.3141 0.0000 -77103.3141 -77103.3141 0.0000 -4205.8245 -4207.4913 329585.6008 -4205.8245 -4207.4913 PRESSURE: 3741 -4391.92 -48.0419 -58.3019 -48.0419 -4350.47 -15.4632 -58.3019 -15.4632 -3859.26 GPRESSURE: 3741 -4396.46 -47.6739 -58.6494 -47.3692 -4364.54 -14.568 -55.0666 -13.5209 -3875.04 ENERGY: 3741 2602.6946 3619.4944 5539.3886 9.2106 -91332.5992 2459.6886 0.0000 0.0000 0.0000 -77102.1225 0.0000 -77102.1225 -77102.1225 0.0000 -4200.5498 -4212.0124 329585.6008 -4200.5498 -4212.0124 LINE MINIMIZER BRACKET: DX 0.000432412 0.000864824 DU -0.511661 1.19161 DUDX -2034 -344.897 3040.84 PRESSURE: 3742 -4392.76 -51.7213 -56.9872 -51.7213 -4355.92 -12.76 -56.9872 -12.76 -3866.88 GPRESSURE: 3742 -4390.24 -50.4464 -58.6444 -50.6898 -4361.68 -12.8351 -55.819 -11.8586 -3871.93 ENERGY: 3742 2604.9503 3619.2362 5539.3342 9.1755 -91335.2862 2459.2466 0.0000 0.0000 0.0000 -77103.3434 0.0000 -77103.3434 -77103.3434 0.0000 -4205.1864 -4207.9515 329585.6008 -4205.1864 -4207.9515 LINE MINIMIZER BRACKET: DX 8.65692e-05 0.000778255 DU -0.0293435 1.22095 DUDX -344.897 -6.63285 3040.84 PRESSURE: 3743 -4392.58 -51.3502 -57.1029 -51.3502 -4355.31 -13.0424 -57.1029 -13.0424 -3866.01 GPRESSURE: 3743 -4390.86 -50.1676 -58.6276 -50.3575 -4362 -13.0224 -55.7252 -12.0384 -3872.24 ENERGY: 3743 2604.6485 3619.2414 5539.3383 9.1775 -91335.0297 2459.2817 0.0000 0.0000 0.0000 -77103.3423 0.0000 -77103.3423 -77103.3423 0.0000 -4204.6345 -4208.3652 329585.6008 -4204.6345 -4208.3652 LINE MINIMIZER BRACKET: DX 8.65692e-05 7.78255e-05 DU -0.0293435 0.00112172 DUDX -344.897 -6.63285 297.878 PRESSURE: 3744 -4392.73 -51.6518 -57.0115 -51.6518 -4355.83 -12.8054 -57.0115 -12.8054 -3866.75 GPRESSURE: 3744 -4390.34 -50.3913 -58.6488 -50.6265 -4361.73 -12.8657 -55.8108 -11.8872 -3871.99 ENERGY: 3744 2604.9016 3619.2367 5539.3348 9.1758 -91335.2478 2459.2520 0.0000 0.0000 0.0000 -77103.3469 0.0000 -77103.3469 -77103.3469 0.0000 -4205.1003 -4208.0191 329585.6008 -4205.1003 -4208.0191 LINE MINIMIZER BRACKET: DX 1.22637e-05 6.55619e-05 DU -0.0035052 0.00462692 DUDX -6.63285 41.3944 297.878 PRESSURE: 3745 -4392.73 -51.6552 -57.0108 -51.6552 -4355.83 -12.8012 -57.0108 -12.8012 -3866.76 GPRESSURE: 3745 -4390.32 -50.3936 -58.6498 -50.6291 -4361.73 -12.8629 -55.8133 -11.8849 -3871.98 ENERGY: 3745 2604.9065 3619.2366 5539.3347 9.1758 -91335.2501 2459.2515 0.0000 0.0000 0.0000 -77103.3450 0.0000 -77103.3450 -77103.3450 0.0000 -4205.1070 -4208.0103 329585.6008 -4205.1070 -4208.0103 LINE MINIMIZER BRACKET: DX 1.22637e-06 6.55619e-05 DU -0.00193895 0.00462692 DUDX 36.6 41.3944 297.878 PRESSURE: 3746 -4392.73 -51.6518 -57.0115 -51.6518 -4355.83 -12.8054 -57.0115 -12.8054 -3866.75 GPRESSURE: 3746 -4390.34 -50.3913 -58.6488 -50.6265 -4361.73 -12.8658 -55.8108 -11.8872 -3871.99 ENERGY: 3746 2604.9016 3619.2367 5539.3348 9.1758 -91335.2478 2459.2520 0.0000 0.0000 0.0000 -77103.3469 0.0000 -77103.3469 -77103.3469 0.0000 -4205.1003 -4208.0191 329585.6008 -4205.1003 -4208.0191 LINE MINIMIZER REDUCING GRADIENT FROM 3498.28 TO 3.49828 PRESSURE: 3747 -4390.35 -51.0668 -57.6979 -51.0668 -4356.34 -11.9136 -57.6979 -11.9136 -3869.34 GPRESSURE: 3747 -4389.23 -50.4898 -58.8182 -50.3181 -4362.32 -11.7033 -55.9923 -10.9927 -3875.16 ENERGY: 3747 2604.1012 3619.2712 5539.3567 9.1671 -91335.8919 2459.4495 0.0000 0.0000 0.0000 -77104.5463 0.0000 -77104.5463 -77104.5463 0.0000 -4205.3453 -4208.9035 329585.6008 -4205.3453 -4208.9035 PRESSURE: 3748 -4388.54 -50.5077 -58.3536 -50.5077 -4357.51 -10.9674 -58.3536 -10.9674 -3872.47 GPRESSURE: 3748 -4388.09 -50.6086 -58.9627 -50.0272 -4362.93 -10.4713 -56.1579 -10.0328 -3878.3 ENERGY: 3748 2603.8723 3619.4410 5539.3902 9.1807 -91336.4670 2459.7006 0.0000 0.0000 0.0000 -77104.8822 0.0000 -77104.8822 -77104.8822 0.0000 -4206.1740 -4209.7733 329585.6008 -4206.1740 -4209.7733 PRESSURE: 3749 -4387.09 -49.3935 -59.5874 -49.3935 -4362.03 -9.08984 -59.5874 -9.08984 -3880.93 GPRESSURE: 3749 -4386.23 -50.832 -59.216 -49.4241 -4364.44 -8.00357 -56.4448 -8.10494 -3885.06 ENERGY: 3749 2605.1318 3620.1866 5539.4925 9.2754 -91337.7822 2460.3665 0.0000 0.0000 0.0000 -77103.3295 0.0000 -77103.3295 -77103.3295 0.0000 -4210.0168 -4211.9127 329585.6008 -4210.0168 -4211.9127 LINE MINIMIZER BRACKET: DX 0.000446902 0.000893804 DU -0.335932 1.55266 DUDX -1749.18 2.63118 3517.63 PRESSURE: 3750 -4388.65 -50.5572 -58.2782 -50.5572 -4357.37 -11.0615 -58.2782 -11.0615 -3872.11 GPRESSURE: 3750 -4388.16 -50.5921 -58.9369 -50.0508 -4362.87 -10.5943 -56.1303 -10.1289 -3877.97 TIMING: 3750 CPU: 36.9888, 0.00968688/step Wall: 36.9888, 0.00968688/step, 0.0006727 hours remaining, 3658.347656 MB of memory 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 2603.8695 3619.4179 5539.3864 9.1783 -91336.3946 2459.6731 0.0000 0.0000 0.0000 -77104.8695 0.0000 -77104.8695 -77104.8695 0.0000 -4206.0436 -4209.6654 329585.6008 -4206.0436 -4209.6654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER BRACKET: DX 4.46902e-05 0.000893804 DU -0.0127395 1.55266 DUDX -172.581 2.63118 3517.63 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 -4388.56 -50.5114 -58.3463 -50.5114 -4357.49 -10.9758 -58.3463 -10.9758 -3872.44 GPRESSURE: 3751 -4388.11 -50.6057 -58.9604 -50.0284 -4362.91 -10.4828 -56.1555 -10.0413 -3878.27 ENERGY: 3751 2603.8718 3619.4386 5539.3898 9.1804 -91336.4608 2459.6978 0.0000 0.0000 0.0000 -77104.8823 0.0000 -77104.8823 -77104.8823 0.0000 -4206.1618 -4209.7634 329585.6008 -4206.1618 -4209.7634 LINE MINIMIZER BRACKET: DX 4.02212e-05 4.46902e-06 DU -0.0128528 0.000113293 DUDX -172.581 -14.9433 2.63118 PRESSURE: 3752 -4388.56 -50.5103 -58.3471 -50.5103 -4357.49 -10.9758 -58.3471 -10.9758 -3872.44 GPRESSURE: 3752 -4388.11 -50.6059 -58.9604 -50.0278 -4362.92 -10.4822 -56.1554 -10.0412 -3878.27 ENERGY: 3752 2603.8719 3619.4390 5539.3899 9.1805 -91336.4626 2459.6984 0.0000 0.0000 0.0000 -77104.8829 0.0000 -77104.8829 -77104.8829 0.0000 -4206.1649 -4209.7660 329585.6008 -4206.1649 -4209.7660 LINE MINIMIZER BRACKET: DX 8.28685e-07 3.64034e-06 DU -0.00061349 0.000726783 DUDX -14.9433 -11.6755 2.63118 PRESSURE: 3753 -4388.56 -50.51 -58.3468 -50.51 -4357.49 -10.9749 -58.3468 -10.9749 -3872.45 GPRESSURE: 3753 -4388.11 -50.6061 -58.9596 -50.0277 -4362.92 -10.4811 -56.1548 -10.0402 -3878.28 ENERGY: 3753 2603.8719 3619.4392 5539.3900 9.1805 -91336.4635 2459.6986 0.0000 0.0000 0.0000 -77104.8834 0.0000 -77104.8834 -77104.8834 0.0000 -4206.1664 -4209.7673 329585.6008 -4206.1664 -4209.7673 LINE MINIMIZER BRACKET: DX 3.64034e-07 3.2763e-06 DU -0.000448722 0.00117551 DUDX -11.6755 -10.251 2.63118 PRESSURE: 3754 -4388.55 -50.5091 -58.3485 -50.5091 -4357.5 -10.9746 -58.3485 -10.9746 -3872.45 GPRESSURE: 3754 -4388.1 -50.6058 -58.9612 -50.0271 -4362.92 -10.4808 -56.1561 -10.0399 -3878.28 ENERGY: 3754 2603.8720 3619.4394 5539.3900 9.1805 -91336.4629 2459.6988 0.0000 0.0000 0.0000 -77104.8823 0.0000 -77104.8823 -77104.8823 0.0000 -4206.1660 -4209.7669 329585.6008 -4206.1660 -4209.7669 LINE MINIMIZER BRACKET: DX 3.64034e-07 3.2763e-07 DU -0.000448722 0.00111759 DUDX -11.6755 -10.251 -8.96643 PRESSURE: 3755 -4388.56 -50.51 -58.3468 -50.51 -4357.49 -10.9748 -58.3468 -10.9748 -3872.45 GPRESSURE: 3755 -4388.11 -50.6061 -58.9596 -50.0277 -4362.92 -10.4811 -56.1548 -10.0402 -3878.28 ENERGY: 3755 2603.8719 3619.4392 5539.3900 9.1805 -91336.4635 2459.6986 0.0000 0.0000 0.0000 -77104.8834 0.0000 -77104.8834 -77104.8834 0.0000 -4206.1664 -4209.7673 329585.6008 -4206.1664 -4209.7673 LINE MINIMIZER REDUCING GRADIENT FROM 3339.29 TO 3.33929 PRESSURE: 3756 -4392.62 -50.1555 -57.6621 -50.1555 -4362.39 -10.5792 -57.6621 -10.5792 -3875.92 GPRESSURE: 3756 -4388.72 -49.955 -58.3596 -49.4353 -4362.17 -10.0233 -55.6833 -10.3443 -3876.01 ENERGY: 3756 2605.4948 3619.7595 5539.3591 9.1799 -91339.7520 2459.8122 0.0000 0.0000 0.0000 -77106.1465 0.0000 -77106.1465 -77106.1465 0.0000 -4210.3099 -4208.9687 329585.6008 -4210.3099 -4208.9687 PRESSURE: 3757 -4397.18 -49.8017 -56.9515 -49.8017 -4367.91 -10.2029 -56.9515 -10.2029 -3879.99 GPRESSURE: 3757 -4389.29 -49.2997 -57.7474 -48.8479 -4361.46 -9.58584 -55.1887 -10.6668 -3873.81 ENERGY: 3757 2607.5115 3620.2025 5539.3376 9.1979 -91343.0128 2459.9739 0.0000 0.0000 0.0000 -77106.7894 0.0000 -77106.7894 -77106.7894 0.0000 -4215.0246 -4208.1851 329585.6008 -4215.0246 -4208.1851 PRESSURE: 3758 -4408.05 -49.1672 -55.5766 -49.1672 -4381.01 -9.49427 -55.5766 -9.49427 -3889.99 GPRESSURE: 3758 -4390.47 -48.063 -56.596 -47.7179 -4360.35 -8.7195 -54.278 -11.3388 -3869.7 ENERGY: 3758 2612.7287 3621.4565 5539.3233 9.2893 -91349.6108 2460.4445 0.0000 0.0000 0.0000 -77106.3685 0.0000 -77106.3685 -77106.3685 0.0000 -4226.3515 -4206.8413 329585.6008 -4226.3515 -4206.8413 LINE MINIMIZER BRACKET: DX 0.000457284 0.000914568 DU -0.642832 0.420864 DUDX -2069.39 -797.66 1753.89 PRESSURE: 3759 -4400.39 -49.586 -56.5225 -49.586 -4371.81 -9.95433 -56.5225 -9.95433 -3882.9 GPRESSURE: 3759 -4389.66 -48.8937 -57.3851 -48.4737 -4361.11 -9.29276 -54.8999 -10.8598 -3872.48 ENERGY: 3759 2608.9947 3620.5469 5539.3289 9.2189 -91345.1126 2460.1017 0.0000 0.0000 0.0000 -77106.9215 0.0000 -77106.9215 -77106.9215 0.0000 -4218.3645 -4207.7482 329585.6008 -4218.3645 -4207.7482 LINE MINIMIZER BRACKET: DX 0.000289987 0.000624581 DU -0.132114 0.552978 DUDX -797.66 9.91748 1753.89 PRESSURE: 3760 -4400.09 -49.5923 -56.5722 -49.5923 -4371.42 -9.97905 -56.5722 -9.97905 -3882.61 GPRESSURE: 3760 -4389.65 -48.9187 -57.4284 -48.497 -4361.15 -9.31993 -54.9353 -10.8405 -3872.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 2608.8393 3620.5103 5539.3296 9.2164 -91344.9164 2460.0880 0.0000 0.0000 0.0000 -77106.9328 0.0000 -77106.9328 -77106.9328 0.0000 -4218.0358 -4207.8075 329585.6008 -4218.0358 -4207.8075 LINE MINIMIZER BRACKET: DX 0.000260989 2.89987e-05 DU -0.143413 0.0112986 DUDX -797.66 -70.9236 9.91748 PRESSURE: 3761 -4400.11 -49.5898 -56.5668 -49.5898 -4371.46 -9.97494 -56.5668 -9.97494 -3882.64 GPRESSURE: 3761 -4389.65 -48.9142 -57.4236 -48.4927 -4361.15 -9.3155 -54.9319 -10.8409 -3872.61 ENERGY: 3761 2608.8548 3620.5139 5539.3296 9.2167 -91344.9361 2460.0894 0.0000 0.0000 0.0000 -77106.9319 0.0000 -77106.9319 -77106.9319 0.0000 -4218.0687 -4207.8015 329585.6008 -4218.0687 -4207.8015 LINE MINIMIZER BRACKET: DX 0.000260989 2.89987e-06 DU -0.143413 0.000911215 DUDX -797.66 -70.9236 -62.835 PRESSURE: 3762 -4400.09 -49.5923 -56.5722 -49.5923 -4371.42 -9.97905 -56.5722 -9.97905 -3882.61 GPRESSURE: 3762 -4389.65 -48.9187 -57.4284 -48.497 -4361.15 -9.31993 -54.9353 -10.8405 -3872.62 ENERGY: 3762 2608.8393 3620.5103 5539.3296 9.2164 -91344.9164 2460.0880 0.0000 0.0000 0.0000 -77106.9328 0.0000 -77106.9328 -77106.9328 0.0000 -4218.0358 -4207.8075 329585.6008 -4218.0358 -4207.8075 LINE MINIMIZER REDUCING GRADIENT FROM 3491.57 TO 3.49157 PRESSURE: 3763 -4400.09 -49.5046 -57.7361 -49.5046 -4367.59 -8.75518 -57.7361 -8.75518 -3882.8 GPRESSURE: 3763 -4390.29 -48.7529 -58.3787 -48.5222 -4357.81 -7.86835 -55.9358 -9.62384 -3872.34 ENERGY: 3763 2608.9771 3620.5006 5539.2671 9.2203 -91346.2807 2460.1401 0.0000 0.0000 0.0000 -77108.1754 0.0000 -77108.1754 -77108.1754 0.0000 -4216.8281 -4206.8122 329585.6008 -4216.8281 -4206.8122 PRESSURE: 3764 -4400.92 -49.3437 -58.8937 -49.3437 -4364.51 -7.44316 -58.8937 -7.44316 -3883.6 GPRESSURE: 3764 -4391.17 -48.5119 -59.3407 -48.4734 -4354.59 -6.32661 -56.9511 -8.31202 -3872.13 ENERGY: 3764 2609.5096 3620.6094 5539.2125 9.2319 -91347.7390 2460.2427 0.0000 0.0000 0.0000 -77108.9328 0.0000 -77108.9328 -77108.9328 0.0000 -4216.3415 -4205.9671 329585.6008 -4216.3415 -4205.9671 PRESSURE: 3765 -4404.36 -49.031 -61.1188 -49.031 -4360.15 -4.89212 -61.1188 -4.89212 -3887.06 GPRESSURE: 3765 -4393.06 -48.0318 -61.2352 -48.3685 -4348.19 -3.28795 -58.9512 -5.7456 -3871.96 ENERGY: 3765 2611.7608 3621.1824 5539.1270 9.2782 -91350.6508 2460.6028 0.0000 0.0000 0.0000 -77108.6995 0.0000 -77108.6995 -77108.6995 0.0000 -4217.1905 -4204.4031 329585.6008 -4217.1905 -4204.4031 LINE MINIMIZER BRACKET: DX 0.00044813 0.000896259 DU -0.757456 0.23329 DUDX -2223.87 -954.399 1594.22 PRESSURE: 3766 -4401.99 -49.2179 -59.7722 -49.2179 -4362.51 -6.42926 -59.7722 -6.42926 -3884.62 GPRESSURE: 3766 -4391.9 -48.3253 -60.0781 -48.4313 -4352.07 -5.12169 -57.7325 -7.29563 -3871.98 ENERGY: 3766 2610.2051 3620.7781 5539.1752 9.2465 -91348.8725 2460.3592 0.0000 0.0000 0.0000 -77109.1085 0.0000 -77109.1085 -77109.1085 0.0000 -4216.3725 -4205.3192 329585.6008 -4216.3725 -4205.3192 LINE MINIMIZER BRACKET: DX 0.000352101 0.000544158 DU -0.175637 0.408927 DUDX -954.399 45.2043 1594.22 PRESSURE: 3767 -4401.89 -49.2407 -59.6777 -49.2407 -4362.71 -6.53934 -59.6777 -6.53934 -3884.52 GPRESSURE: 3767 -4391.85 -48.3543 -59.9978 -48.4461 -4352.34 -5.25049 -57.6469 -7.40585 -3872.01 ENERGY: 3767 2610.1246 3620.7579 5539.1787 9.2448 -91348.7742 2460.3461 0.0000 0.0000 0.0000 -77109.1221 0.0000 -77109.1221 -77109.1221 0.0000 -4216.3701 -4205.4000 329585.6008 -4216.3701 -4205.4000 LINE MINIMIZER BRACKET: DX 0.000316891 3.52101e-05 DU -0.189227 0.0135907 DUDX -954.399 -54.8831 45.2043 PRESSURE: 3768 -4401.9 -49.24 -59.6851 -49.24 -4362.68 -6.52867 -59.6851 -6.52867 -3884.52 GPRESSURE: 3768 -4391.85 -48.353 -60.004 -48.446 -4352.31 -5.23781 -57.6533 -7.39531 -3872 ENERGY: 3768 2610.1325 3620.7599 5539.1783 9.2450 -91348.7795 2460.3474 0.0000 0.0000 0.0000 -77109.1163 0.0000 -77109.1163 -77109.1163 0.0000 -4216.3648 -4205.3866 329585.6008 -4216.3648 -4205.3866 LINE MINIMIZER BRACKET: DX 0.000316891 3.52101e-06 DU -0.189227 0.00572442 DUDX -954.399 -54.8831 -44.8839 PRESSURE: 3769 -4401.89 -49.2407 -59.6777 -49.2407 -4362.71 -6.53934 -59.6777 -6.53934 -3884.52 GPRESSURE: 3769 -4391.85 -48.3543 -59.9978 -48.4461 -4352.34 -5.25049 -57.6469 -7.40584 -3872.01 ENERGY: 3769 2610.1246 3620.7579 5539.1787 9.2448 -91348.7742 2460.3461 0.0000 0.0000 0.0000 -77109.1221 0.0000 -77109.1221 -77109.1221 0.0000 -4216.3701 -4205.4000 329585.6008 -4216.3701 -4205.4000 LINE MINIMIZER REDUCING GRADIENT FROM 4114.86 TO 4.11486 PRESSURE: 3770 -4393.51 -48.7876 -60.9507 -48.7876 -4356.24 -5.53884 -60.9507 -5.53884 -3879.92 GPRESSURE: 3770 -4389 -48.2926 -61.0592 -48.3179 -4351.33 -4.07625 -59.1975 -6.48077 -3872.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 2608.3444 3620.0651 5539.1684 9.2329 -91347.7194 2460.4510 0.0000 0.0000 0.0000 -77110.4577 0.0000 -77110.4577 -77110.4577 0.0000 -4209.8911 -4204.3985 329585.6008 -4209.8911 -4204.3985 PRESSURE: 3771 -4385.87 -48.4099 -62.1645 -48.4099 -4350.45 -4.6095 -62.1645 -4.6095 -3875.95 GPRESSURE: 3771 -4386.21 -48.3111 -62.0878 -48.2616 -4350.31 -2.96918 -60.7156 -5.61668 -3873.72 ENERGY: 3771 2607.0986 3619.5126 5539.1687 9.2346 -91346.6224 2460.6157 0.0000 0.0000 0.0000 -77110.9921 0.0000 -77110.9921 -77110.9921 0.0000 -4204.0930 -4203.4112 329585.6008 -4204.0930 -4203.4112 PRESSURE: 3772 -4372.82 -47.7036 -64.3913 -47.7036 -4341.08 -2.56864 -64.3913 -2.56864 -3870.32 GPRESSURE: 3772 -4380.89 -48.3894 -64.0119 -48.2034 -4348.4 -0.543278 -63.6265 -3.6873 -3875.82 ENERGY: 3772 2606.2112 3618.8280 5539.2008 9.2795 -91344.4781 2461.1315 0.0000 0.0000 0.0000 -77109.8272 0.0000 -77109.8272 -77109.8272 0.0000 -4194.7409 -4201.7039 329585.6008 -4194.7409 -4201.7039 LINE MINIMIZER BRACKET: DX 0.000409726 0.000819451 DU -0.534435 1.16496 DUDX -2294.88 -471.801 3186.72 PRESSURE: 3773 -4384.06 -48.3127 -62.4268 -48.3127 -4349.17 -4.38028 -62.4268 -4.38028 -3875.04 GPRESSURE: 3773 -4385.5 -48.3099 -62.3069 -48.2452 -4350.11 -2.69288 -61.0578 -5.4007 -3873.91 ENERGY: 3773 2606.8714 3619.3967 5539.1704 9.2372 -91346.3429 2460.6663 0.0000 0.0000 0.0000 -77111.0009 0.0000 -77111.0009 -77111.0009 0.0000 -4202.7547 -4203.1696 329585.6008 -4202.7547 -4203.1696 LINE MINIMIZER BRACKET: DX 0.000102094 0.000717357 DU -0.00875953 1.17372 DUDX -471.801 -17.1868 3186.72 PRESSURE: 3774 -4382.87 -48.251 -62.6188 -48.251 -4348.25 -4.18133 -62.6188 -4.18133 -3874.48 GPRESSURE: 3774 -4385.07 -48.3152 -62.4689 -48.2405 -4349.93 -2.46186 -61.3069 -5.21057 -3874.09 ENERGY: 3774 2606.7316 3619.3205 5539.1720 9.2395 -91346.1689 2460.7041 0.0000 0.0000 0.0000 -77111.0012 0.0000 -77111.0012 -77111.0012 0.0000 -4201.8677 -4203.0291 329585.6008 -4201.8677 -4203.0291 LINE MINIMIZER BRACKET: DX 7.17357e-05 0.000645621 DU -0.000339782 1.17406 DUDX -17.1868 302.38 3186.72 PRESSURE: 3775 -4383.45 -48.2792 -62.5329 -48.2792 -4348.7 -4.27742 -62.5329 -4.27742 -3874.75 GPRESSURE: 3775 -4385.28 -48.3092 -62.3974 -48.2407 -4350.01 -2.57261 -61.1928 -5.30177 -3874 ENERGY: 3775 2606.7984 3619.3575 5539.1712 9.2383 -91346.2537 2460.6852 0.0000 0.0000 0.0000 -77111.0031 0.0000 -77111.0031 -77111.0031 0.0000 -4202.3006 -4203.0971 329585.6008 -4202.3006 -4203.0971 LINE MINIMIZER BRACKET: DX 3.6421e-05 3.53147e-05 DU -0.00223904 0.00189925 DUDX -17.1868 145.062 302.38 PRESSURE: 3776 -4383.66 -48.2947 -62.4951 -48.2947 -4348.86 -4.31398 -62.4951 -4.31398 -3874.85 GPRESSURE: 3776 -4385.35 -48.3139 -62.3657 -48.2463 -4350.04 -2.61561 -61.1448 -5.33716 -3873.96 ENERGY: 3776 2606.8235 3619.3712 5539.1709 9.2379 -91346.2830 2460.6785 0.0000 0.0000 0.0000 -77111.0010 0.0000 -77111.0010 -77111.0010 0.0000 -4202.4570 -4203.1202 329585.6008 -4202.4570 -4203.1202 LINE MINIMIZER BRACKET: DX 1.27901e-05 3.53147e-05 DU -0.00216415 0.00189925 DUDX 88.0508 145.062 302.38 PRESSURE: 3777 -4383.45 -48.2792 -62.5329 -48.2792 -4348.7 -4.27742 -62.5329 -4.27742 -3874.75 GPRESSURE: 3777 -4385.28 -48.3092 -62.3974 -48.2407 -4350.01 -2.57261 -61.1928 -5.30176 -3874 ENERGY: 3777 2606.7984 3619.3575 5539.1712 9.2383 -91346.2537 2460.6852 0.0000 0.0000 0.0000 -77111.0031 0.0000 -77111.0031 -77111.0031 0.0000 -4202.3006 -4203.0971 329585.6008 -4202.3006 -4203.0971 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4407.31 TO 4.40731 PRESSURE: 3778 -4426.67 -33.1848 -30.9658 -33.1848 -4383.64 -17.7555 -30.9658 -17.7555 -3834.69 GPRESSURE: 3778 -4420.4 -30.7174 -36.2916 -31.6104 -4364.84 -13.7627 -34.4569 -23.9299 -3832.1 ENERGY: 3778 2651.0457 3625.9141 5539.2547 9.1119 -91351.0403 2458.5187 0.0000 0.0000 0.0000 -77067.1953 0.0000 -77067.1953 -77067.1953 0.0000 -4215.0008 -4205.7805 329585.6008 -4215.0008 -4205.7805 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 43.8079 DUDX -4407.31 -4407.31 25787.6 PRESSURE: 3779 -4388.52 -46.0229 -58.2554 -46.0229 -4352.79 -6.25492 -58.2554 -6.25492 -3867.69 GPRESSURE: 3779 -4389.51 -45.6748 -58.9113 -45.7465 -4351.52 -4.23732 -57.6197 -8.05366 -3867.03 ENERGY: 3779 2606.8873 3619.1396 5539.1512 9.1750 -91346.9686 2460.2868 0.0000 0.0000 0.0000 -77112.3287 0.0000 -77112.3287 -77112.3287 0.0000 -4202.9993 -4202.6881 329585.6008 -4202.9993 -4202.6881 LINE MINIMIZER BRACKET: DX 0.000597657 0.00349834 DU -1.3256 45.1335 DUDX -4407.31 1.58036 25787.6 LINE MINIMIZER REDUCING GRADIENT FROM 2745.99 TO 2.74599 PRESSURE: 3780 -4387.93 -47.3091 -57.5358 -47.3091 -4357.21 -6.43203 -57.5358 -6.43203 -3869.39 GPRESSURE: 3780 -4387.68 -46.967 -58.1189 -46.8257 -4354.67 -4.33472 -57.2343 -8.3004 -3867.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 2607.0393 3619.0603 5539.1913 9.1366 -91348.2541 2460.2199 0.0000 0.0000 0.0000 -77113.6067 0.0000 -77113.6067 -77113.6067 0.0000 -4204.8452 -4203.3435 329585.6008 -4204.8452 -4203.3435 PRESSURE: 3781 -4387.56 -48.5742 -56.8073 -48.5742 -4361.81 -6.60373 -56.8073 -6.60373 -3871.27 GPRESSURE: 3781 -4385.95 -48.2379 -57.3199 -47.8839 -4357.86 -4.42399 -56.839 -8.53893 -3868.4 ENERGY: 3781 2607.6819 3619.1847 5539.2411 9.1170 -91349.5590 2460.1755 0.0000 0.0000 0.0000 -77114.1589 0.0000 -77114.1589 -77114.1589 0.0000 -4206.8777 -4204.0720 329585.6008 -4206.8777 -4204.0720 PRESSURE: 3782 -4387.25 -51.1427 -55.296 -51.1427 -4371.6 -6.90625 -55.296 -6.90625 -3875.49 GPRESSURE: 3782 -4382.59 -50.819 -55.669 -50.0411 -4364.49 -4.55387 -56.0016 -8.96432 -3870 ENERGY: 3782 2610.4387 3620.0448 5539.3696 9.1342 -91352.1787 2460.1541 0.0000 0.0000 0.0000 -77113.0372 0.0000 -77113.0372 -77113.0372 0.0000 -4211.4453 -4205.6916 329585.6008 -4211.4453 -4205.6916 LINE MINIMIZER BRACKET: DX 0.000604513 0.00120903 DU -0.552186 1.12163 DUDX -1513.24 -280.204 2186.68 PRESSURE: 3783 -4387.5 -48.8686 -56.6363 -48.8686 -4362.93 -6.63377 -56.6363 -6.63377 -3871.74 GPRESSURE: 3783 -4385.57 -48.5333 -57.1331 -48.1311 -4358.64 -4.43463 -56.7461 -8.58382 -3868.59 ENERGY: 3783 2607.9010 3619.2427 5539.2540 9.1151 -91349.8783 2460.1684 0.0000 0.0000 0.0000 -77114.1971 0.0000 -77114.1971 -77114.1971 0.0000 -4207.3921 -4204.2674 329585.6008 -4207.3921 -4204.2674 LINE MINIMIZER BRACKET: DX 0.00014023 0.0010688 DU -0.038191 1.15982 DUDX -280.204 5.85155 2186.68 PRESSURE: 3784 -4387.5 -48.8406 -56.6568 -48.8406 -4362.82 -6.62906 -56.6568 -6.62906 -3871.69 GPRESSURE: 3784 -4385.6 -48.5052 -57.1553 -48.1076 -4358.57 -4.43177 -56.7589 -8.57754 -3868.57 ENERGY: 3784 2607.8779 3619.2364 5539.2527 9.1152 -91349.8452 2460.1690 0.0000 0.0000 0.0000 -77114.1938 0.0000 -77114.1938 -77114.1938 0.0000 -4207.3387 -4204.2462 329585.6008 -4207.3387 -4204.2462 LINE MINIMIZER BRACKET: DX 1.4023e-05 0.0010688 DU -0.00323359 1.15982 DUDX -22.7383 5.85155 2186.68 PRESSURE: 3785 -4387.5 -48.8656 -56.638 -48.8656 -4362.92 -6.63341 -56.638 -6.63341 -3871.74 GPRESSURE: 3785 -4385.57 -48.5304 -57.135 -48.1286 -4358.64 -4.43449 -56.7471 -8.58332 -3868.59 ENERGY: 3785 2607.8987 3619.2421 5539.2539 9.1151 -91349.8753 2460.1685 0.0000 0.0000 0.0000 -77114.1971 0.0000 -77114.1971 -77114.1971 0.0000 -4207.3871 -4204.2656 329585.6008 -4207.3871 -4204.2656 LINE MINIMIZER BRACKET: DX 1.26207e-05 1.4023e-06 DU -0.00325543 2.18393e-05 DUDX -22.7383 2.99076 5.85155 PRESSURE: 3786 -4387.51 -48.8629 -56.6396 -48.8629 -4362.91 -6.63308 -56.6396 -6.63308 -3871.73 GPRESSURE: 3786 -4385.57 -48.5277 -57.1367 -48.1264 -4358.63 -4.43433 -56.7479 -8.58284 -3868.59 ENERGY: 3786 2607.8966 3619.2415 5539.2538 9.1151 -91349.8726 2460.1685 0.0000 0.0000 0.0000 -77114.1970 0.0000 -77114.1970 -77114.1970 0.0000 -4207.3826 -4204.2640 329585.6008 -4207.3826 -4204.2640 LINE MINIMIZER BRACKET: DX 1.26207e-06 1.4023e-06 DU -4.59296e-05 2.18393e-05 DUDX 0.415991 2.99076 5.85155 PRESSURE: 3787 -4387.5 -48.8656 -56.638 -48.8656 -4362.92 -6.63341 -56.638 -6.63341 -3871.74 GPRESSURE: 3787 -4385.57 -48.5304 -57.135 -48.1286 -4358.64 -4.43449 -56.7471 -8.58331 -3868.59 ENERGY: 3787 2607.8987 3619.2421 5539.2539 9.1151 -91349.8753 2460.1685 0.0000 0.0000 0.0000 -77114.1971 0.0000 -77114.1971 -77114.1971 0.0000 -4207.3871 -4204.2656 329585.6008 -4207.3871 -4204.2656 LINE MINIMIZER REDUCING GRADIENT FROM 3938.02 TO 3.93802 PRESSURE: 3788 -4390.27 -47.2583 -57.3124 -47.2583 -4362.83 -6.59685 -57.3124 -6.59685 -3873.04 GPRESSURE: 3788 -4387.94 -47.1708 -57.3639 -46.7407 -4359.92 -4.47493 -57.0033 -7.85957 -3870.11 ENERGY: 3788 2607.3699 3619.5104 5539.2718 9.1247 -91350.9673 2460.0931 0.0000 0.0000 0.0000 -77115.5974 0.0000 -77115.5974 -77115.5974 0.0000 -4208.7139 -4205.9906 329585.6008 -4208.7139 -4205.9906 PRESSURE: 3789 -4393.13 -45.6404 -57.9663 -45.6404 -4362.84 -6.55352 -57.9663 -6.55352 -3874.51 GPRESSURE: 3789 -4390.27 -45.8029 -57.5729 -45.3457 -4361.17 -4.5073 -57.2393 -7.12774 -3871.67 ENERGY: 3789 2607.1282 3619.8970 5539.2948 9.1440 -91352.0410 2460.0486 0.0000 0.0000 0.0000 -77116.5284 0.0000 -77116.5284 -77116.5284 0.0000 -4210.1614 -4207.7019 329585.6008 -4210.1614 -4207.7019 PRESSURE: 3790 -4399.36 -42.4069 -59.3276 -42.4069 -4363.27 -6.45133 -59.3276 -6.45133 -3877.81 GPRESSURE: 3790 -4395.03 -43.0754 -58.0457 -42.5603 -4363.68 -4.55051 -57.7635 -5.6436 -3874.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 2607.5063 3621.0249 5539.3557 9.2120 -91354.1863 2460.0520 0.0000 0.0000 0.0000 -77117.0353 0.0000 -77117.0353 -77117.0353 0.0000 -4213.4807 -4211.1481 329585.6008 -4213.4807 -4211.1481 PRESSURE: 3791 -4413.51 -36.0243 -61.9137 -36.0243 -4365.8 -6.3457 -61.9137 -6.3457 -3886.28 GPRESSURE: 3791 -4404.64 -37.7438 -58.8644 -37.0995 -4368.78 -4.71087 -58.6675 -2.75031 -3881.11 ENERGY: 3791 2611.7081 3624.7003 5539.5348 9.4659 -91358.5052 2460.4279 0.0000 0.0000 0.0000 -77112.6682 0.0000 -77112.6682 -77112.6682 0.0000 -4221.8609 -4218.1794 329585.6008 -4221.8609 -4218.1794 LINE MINIMIZER BRACKET: DX 0.000822777 0.00164555 DU -0.506926 4.36709 DUDX -1744.1 449.069 4833.98 PRESSURE: 3792 -4398.03 -43.1022 -59.0584 -43.1022 -4363.16 -6.50002 -59.0584 -6.50002 -3877.09 GPRESSURE: 3792 -4394.05 -43.6622 -57.9642 -43.1598 -4363.18 -4.56889 -57.6699 -5.98362 -3874.11 ENERGY: 3792 2607.3311 3620.7478 5539.3413 9.1944 -91353.7564 2460.0411 0.0000 0.0000 0.0000 -77117.1008 0.0000 -77117.1008 -77117.1008 0.0000 -4212.7598 -4210.4450 329585.6008 -4212.7598 -4210.4450 LINE MINIMIZER BRACKET: DX 0.000649341 0.000173436 DU -0.572451 0.0655249 DUDX -1744.1 -13.1813 449.069 PRESSURE: 3793 -4398.15 -43.0305 -59.0872 -43.0305 -4363.16 -6.49722 -59.0872 -6.49722 -3877.15 GPRESSURE: 3793 -4394.13 -43.6011 -57.9743 -43.098 -4363.22 -4.56908 -57.6806 -5.95228 -3874.17 ENERGY: 3793 2607.3463 3620.7746 5539.3427 9.1961 -91353.7906 2460.0419 0.0000 0.0000 0.0000 -77117.0890 0.0000 -77117.0890 -77117.0890 0.0000 -4212.8204 -4210.5050 329585.6008 -4212.8204 -4210.5050 LINE MINIMIZER BRACKET: DX 0.000649341 1.73436e-05 DU -0.572451 0.0117904 DUDX -1744.1 -13.1813 33.0455 PRESSURE: 3794 -4398.03 -43.0955 -59.0625 -43.0955 -4363.16 -6.49911 -59.0625 -6.49911 -3877.1 GPRESSURE: 3794 -4394.05 -43.6565 -57.9665 -43.154 -4363.17 -4.56831 -57.6721 -5.97966 -3874.12 ENERGY: 3794 2607.3326 3620.7505 5539.3414 9.1946 -91353.7558 2460.0411 0.0000 0.0000 0.0000 -77117.0956 0.0000 -77117.0956 -77117.0956 0.0000 -4212.7612 -4210.4462 329585.6008 -4212.7612 -4210.4462 LINE MINIMIZER BRACKET: DX 0.000649341 1.73436e-06 DU -0.572451 0.00521769 DUDX -1744.1 -13.1813 -8.55505 PRESSURE: 3795 -4398.03 -43.1022 -59.0584 -43.1022 -4363.16 -6.50001 -59.0584 -6.50001 -3877.09 GPRESSURE: 3795 -4394.05 -43.6622 -57.9642 -43.1598 -4363.18 -4.56889 -57.6699 -5.98362 -3874.11 ENERGY: 3795 2607.3311 3620.7478 5539.3413 9.1944 -91353.7564 2460.0411 0.0000 0.0000 0.0000 -77117.1008 0.0000 -77117.1008 -77117.1008 0.0000 -4212.7598 -4210.4450 329585.6008 -4212.7598 -4210.4450 LINE MINIMIZER REDUCING GRADIENT FROM 5541.94 TO 5.54194 PRESSURE: 3796 -4398.09 -49.4311 -56.8251 -49.4311 -4358.21 -6.29158 -56.8251 -6.29158 -3868 GPRESSURE: 3796 -4393.68 -49.2294 -56.2844 -49.0469 -4360.99 -4.90617 -56.4596 -5.37024 -3866.25 ENERGY: 3796 2607.2391 3620.6418 5539.3048 9.2021 -91356.1006 2459.8740 0.0000 0.0000 0.0000 -77119.8389 0.0000 -77119.8389 -77119.8389 0.0000 -4208.1030 -4206.9729 329585.6008 -4208.1030 -4206.9729 PRESSURE: 3797 -4398.97 -55.8139 -54.6282 -55.8139 -4354.11 -6.19017 -54.6282 -6.19017 -3859.86 GPRESSURE: 3797 -4393.3 -54.86 -54.6578 -54.9937 -4358.81 -5.31897 -55.2982 -4.82734 -3858.48 ENERGY: 3797 2608.6636 3621.0015 5539.2873 9.2255 -91358.4859 2459.9037 0.0000 0.0000 0.0000 -77120.4042 0.0000 -77120.4042 -77120.4042 0.0000 -4204.3128 -4203.5296 329585.6008 -4204.3128 -4203.5296 PRESSURE: 3798 -4403.32 -68.4837 -50.0725 -68.4837 -4348.48 -5.96823 -50.0725 -5.96823 -3846.17 GPRESSURE: 3798 -4392.65 -66.0499 -51.2747 -66.8196 -4354.46 -6.0457 -52.8563 -3.62534 -3843.01 ENERGY: 3798 2616.0609 3623.1191 5539.3094 9.3197 -91363.3694 2460.5522 0.0000 0.0000 0.0000 -77115.0082 0.0000 -77115.0082 -77115.0082 0.0000 -4199.3202 -4196.7099 329585.6008 -4199.3202 -4196.7099 LINE MINIMIZER BRACKET: DX 0.000703614 0.00140723 DU -0.56536 5.39598 DUDX -2400.92 739.18 7018.6 PRESSURE: 3799 -4398.67 -54.296 -55.1643 -54.296 -4355.04 -6.22297 -55.1643 -6.22297 -3861.72 GPRESSURE: 3799 -4393.38 -53.5215 -55.0575 -53.5797 -4359.36 -5.23055 -55.5847 -4.96862 -3860.32 ENERGY: 3799 2608.1842 3620.8729 5539.2897 9.2185 -91357.9118 2459.8787 0.0000 0.0000 0.0000 -77120.4678 0.0000 -77120.4678 -77120.4678 0.0000 -4205.1431 -4204.3537 329585.6008 -4205.1431 -4204.3537 LINE MINIMIZER BRACKET: DX 0.000535046 0.000168569 DU -0.628914 0.0635536 DUDX -2400.92 -13.0576 739.18 PRESSURE: 3800 -4398.7 -54.4417 -55.1098 -54.4417 -4354.95 -6.22068 -55.1098 -6.22068 -3861.53 GPRESSURE: 3800 -4393.37 -53.6496 -55.0165 -53.7147 -4359.31 -5.24036 -55.5543 -4.95646 -3860.14 TIMING: 3800 CPU: 37.4771, 0.00976702/step Wall: 37.4771, 0.00976702/step, 0.000542612 hours remaining, 3658.347656 MB of memory 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 2608.2283 3620.8846 5539.2894 9.2192 -91357.9717 2459.8807 0.0000 0.0000 0.0000 -77120.4696 0.0000 -77120.4696 -77120.4696 0.0000 -4205.0609 -4204.2745 329585.6008 -4205.0609 -4204.2745 LINE MINIMIZER BRACKET: DX 1.68569e-05 0.000151712 DU -0.00182887 0.0653825 DUDX -13.0576 62.1534 739.18 PRESSURE: 3801 -4398.69 -54.4146 -55.1198 -54.4146 -4354.96 -6.22412 -55.1198 -6.22412 -3861.56 GPRESSURE: 3801 -4393.37 -53.6256 -55.0241 -53.6894 -4359.31 -5.24159 -55.5603 -4.96142 -3860.17 ENERGY: 3801 2608.2202 3620.8824 5539.2895 9.2190 -91357.9577 2459.8803 0.0000 0.0000 0.0000 -77120.4663 0.0000 -77120.4663 -77120.4663 0.0000 -4205.0723 -4204.2854 329585.6008 -4205.0723 -4204.2854 LINE MINIMIZER BRACKET: DX 3.06981e-06 0.000151712 DU -0.00332994 0.0653825 DUDX 48.4531 62.1534 739.18 PRESSURE: 3802 -4398.7 -54.4417 -55.1098 -54.4417 -4354.95 -6.22068 -55.1098 -6.22068 -3861.53 GPRESSURE: 3802 -4393.37 -53.6496 -55.0165 -53.7147 -4359.31 -5.24033 -55.5543 -4.95645 -3860.14 ENERGY: 3802 2608.2283 3620.8846 5539.2894 9.2192 -91357.9717 2459.8807 0.0000 0.0000 0.0000 -77120.4696 0.0000 -77120.4696 -77120.4696 0.0000 -4205.0609 -4204.2745 329585.6008 -4205.0609 -4204.2745 LINE MINIMIZER REDUCING GRADIENT FROM 6277.46 TO 6.27746 PRESSURE: 3803 -4396.01 -50.3915 -55.1911 -50.3915 -4353.19 -3.57273 -55.1911 -3.57273 -3868.97 GPRESSURE: 3803 -4389.27 -49.1751 -55.3716 -49.3727 -4356.4 -3.88909 -56.7758 -3.32285 -3865.57 ENERGY: 3803 2607.7814 3620.6965 5539.2021 9.1665 -91360.1076 2459.9735 0.0000 0.0000 0.0000 -77123.2876 0.0000 -77123.2876 -77123.2876 0.0000 -4206.0551 -4203.7493 329585.6008 -4206.0551 -4203.7493 PRESSURE: 3804 -4394.35 -46.3403 -55.2047 -46.3403 -4352.55 -0.95165 -55.2047 -0.95165 -3877.49 GPRESSURE: 3804 -4385.24 -44.6974 -55.6587 -45.0345 -4353.62 -2.52754 -57.9289 -1.68279 -3871.09 ENERGY: 3804 2609.1227 3621.0019 5539.1400 9.1543 -91362.3381 2460.2987 0.0000 0.0000 0.0000 -77123.6205 0.0000 -77123.6205 -77123.6205 0.0000 -4208.1296 -4203.3119 329585.6008 -4208.1296 -4203.3119 PRESSURE: 3805 -4393.69 -38.3412 -55.1658 -38.3412 -4353.93 4.26553 -55.1658 4.26553 -3897.4 GPRESSURE: 3805 -4376.88 -35.8389 -56.1668 -36.4528 -4347.69 0.259952 -60.1556 1.65966 -3881.99 ENERGY: 3805 2617.1749 3623.0939 5539.0916 9.2536 -91366.6434 2461.6437 0.0000 0.0000 0.0000 -77116.3858 0.0000 -77116.3858 -77116.3858 0.0000 -4215.0090 -4202.1900 329585.6008 -4215.0090 -4202.1900 LINE MINIMIZER BRACKET: DX 0.000654637 0.00130927 DU -0.332962 7.23473 DUDX -2345.03 1589.34 9468.13 PRESSURE: 3806 -4394.88 -47.8905 -55.1765 -47.8905 -4352.68 -1.95019 -55.1765 -1.95019 -3874.14 GPRESSURE: 3806 -4386.78 -46.409 -55.5267 -46.6928 -4354.68 -3.05321 -57.4697 -2.31432 -3868.99 ENERGY: 3806 2608.4042 3620.8282 5539.1606 9.1541 -91361.4970 2460.1482 0.0000 0.0000 0.0000 -77123.8017 0.0000 -77123.8017 -77123.8017 0.0000 -4207.2340 -4203.4852 329585.6008 -4207.2340 -4203.4852 LINE MINIMIZER BRACKET: DX 0.000406672 0.000247965 DU -0.514127 0.181165 DUDX -2345.03 98.9158 1589.34 PRESSURE: 3807 -4394.97 -48.1401 -55.1794 -48.1401 -4352.7 -2.10959 -55.1794 -2.10959 -3873.6 GPRESSURE: 3807 -4387.03 -46.6841 -55.5123 -46.9594 -4354.84 -3.13428 -57.4021 -2.41349 -3868.65 ENERGY: 3807 2608.3109 3620.8064 5539.1643 9.1547 -91361.3502 2460.1267 0.0000 0.0000 0.0000 -77123.7872 0.0000 -77123.7872 -77123.7872 0.0000 -4207.0900 -4203.5025 329585.6008 -4207.0900 -4203.5025 LINE MINIMIZER BRACKET: DX 4.06672e-05 0.000247965 DU -0.0144944 0.181165 DUDX -145.499 98.9158 1589.34 PRESSURE: 3808 -4394.89 -47.9166 -55.1749 -47.9166 -4352.68 -1.96291 -55.1749 -1.96291 -3874.09 GPRESSURE: 3808 -4386.81 -46.4377 -55.5233 -46.721 -4354.69 -3.05762 -57.4605 -2.32024 -3868.96 ENERGY: 3808 2608.3937 3620.8257 5539.1610 9.1542 -91361.4809 2460.1458 0.0000 0.0000 0.0000 -77123.8004 0.0000 -77123.8004 -77123.8004 0.0000 -4207.2180 -4203.4867 329585.6008 -4207.2180 -4203.4867 LINE MINIMIZER BRACKET: DX 4.41726e-06 0.000247965 DU -0.00125746 0.181165 DUDX 72.3669 98.9158 1589.34 PRESSURE: 3809 -4394.88 -47.8905 -55.1765 -47.8905 -4352.68 -1.95018 -55.1765 -1.95018 -3874.14 GPRESSURE: 3809 -4386.78 -46.409 -55.5267 -46.6928 -4354.68 -3.0532 -57.4697 -2.31432 -3868.99 ENERGY: 3809 2608.4042 3620.8282 5539.1606 9.1541 -91361.4970 2460.1482 0.0000 0.0000 0.0000 -77123.8017 0.0000 -77123.8017 -77123.8017 0.0000 -4207.2340 -4203.4852 329585.6008 -4207.2340 -4203.4852 LINE MINIMIZER REDUCING GRADIENT FROM 6003.1 TO 6.0031 PRESSURE: 3810 -4395.66 -50.526 -55.8401 -50.526 -4349.44 -0.813009 -55.8401 -0.813009 -3871.55 GPRESSURE: 3810 -4387.87 -50.2346 -55.2341 -51.0248 -4351.88 -2.52753 -56.6071 -1.93418 -3868.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 2607.9915 3620.3733 5538.9582 9.1342 -91363.5509 2460.5306 0.0000 0.0000 0.0000 -77126.5631 0.0000 -77126.5631 -77126.5631 0.0000 -4205.5487 -4202.8497 329585.6008 -4205.5487 -4202.8497 PRESSURE: 3811 -4397.2 -53.1747 -56.4442 -53.1747 -4346.97 0.275185 -56.4442 0.275185 -3869.73 GPRESSURE: 3811 -4388.86 -54.0893 -54.8789 -55.3777 -4348.96 -2.03202 -55.6816 -1.58172 -3868.51 ENERGY: 3811 2609.1200 3620.4178 5538.7821 9.1693 -91365.5082 2461.1145 0.0000 0.0000 0.0000 -77126.9046 0.0000 -77126.9046 -77126.9046 0.0000 -4204.6345 -4202.1131 329585.6008 -4204.6345 -4202.1131 PRESSURE: 3812 -4403.03 -58.4402 -57.6518 -58.4402 -4344.62 2.30575 -57.6518 2.30575 -3869.01 GPRESSURE: 3812 -4390.99 -61.8007 -54.1744 -64.0782 -4343.05 -1.12304 -53.8321 -0.9655 -3868.21 ENERGY: 3812 2616.0071 3622.0053 5538.5092 9.4035 -91369.4994 2462.8847 0.0000 0.0000 0.0000 -77120.6896 0.0000 -77120.6896 -77120.6896 0.0000 -4205.5529 -4200.7535 329585.6008 -4205.5529 -4200.7535 LINE MINIMIZER BRACKET: DX 0.000644841 0.00128968 DU -0.341446 6.21493 DUDX -2409.74 1184.57 8380.18 PRESSURE: 3813 -4396.56 -52.2577 -56.2158 -52.2577 -4347.73 -0.103328 -56.2158 -0.103328 -3870.2 GPRESSURE: 3813 -4388.51 -52.7536 -54.9824 -53.8725 -4349.98 -2.20774 -55.9813 -1.70973 -3868.55 ENERGY: 3813 2608.5557 3620.3459 5538.8400 9.1510 -91364.8140 2460.8899 0.0000 0.0000 0.0000 -77127.0314 0.0000 -77127.0314 -77127.0314 0.0000 -4204.8294 -4202.3470 329585.6008 -4204.8294 -4202.3470 LINE MINIMIZER BRACKET: DX 0.000422022 0.00022282 DU -0.468297 0.12685 DUDX -2409.74 -57.6289 1184.57 PRESSURE: 3814 -4396.61 -52.3532 -56.2444 -52.3532 -4347.65 -0.064336 -56.2444 -0.064336 -3870.14 GPRESSURE: 3814 -4388.54 -52.8911 -54.9776 -54.0267 -4349.88 -2.18946 -55.9565 -1.69526 -3868.53 ENERGY: 3814 2608.6039 3620.3504 5538.8341 9.1525 -91364.8772 2460.9113 0.0000 0.0000 0.0000 -77127.0250 0.0000 -77127.0250 -77127.0250 0.0000 -4204.7978 -4202.3161 329585.6008 -4204.7978 -4202.3161 LINE MINIMIZER BRACKET: DX 0.000422022 2.2282e-05 DU -0.468297 0.00643418 DUDX -2409.74 -57.6289 66.5966 PRESSURE: 3815 -4396.56 -52.2679 -56.2186 -52.2679 -4347.72 -0.0987709 -56.2186 -0.0987709 -3870.2 GPRESSURE: 3815 -4388.51 -52.768 -54.9819 -53.8885 -4349.97 -2.2053 -55.9788 -1.70764 -3868.55 ENERGY: 3815 2608.5605 3620.3463 5538.8394 9.1511 -91364.8203 2460.8921 0.0000 0.0000 0.0000 -77127.0309 0.0000 -77127.0309 -77127.0309 0.0000 -4204.8262 -4202.3440 329585.6008 -4204.8262 -4202.3440 LINE MINIMIZER BRACKET: DX 0.000422022 2.2282e-06 DU -0.468297 0.000476492 DUDX -2409.74 -57.6289 -45.2024 PRESSURE: 3816 -4396.56 -52.2577 -56.2158 -52.2577 -4347.73 -0.103329 -56.2158 -0.103329 -3870.2 GPRESSURE: 3816 -4388.51 -52.7536 -54.9824 -53.8725 -4349.98 -2.20775 -55.9814 -1.70973 -3868.55 ENERGY: 3816 2608.5557 3620.3459 5538.8400 9.1510 -91364.8140 2460.8899 0.0000 0.0000 0.0000 -77127.0314 0.0000 -77127.0314 -77127.0314 0.0000 -4204.8294 -4202.3470 329585.6008 -4204.8294 -4202.3470 LINE MINIMIZER REDUCING GRADIENT FROM 4663.01 TO 4.66301 PRESSURE: 3817 -4392.76 -49.8362 -56.5938 -49.8362 -4348.27 -2.01355 -56.5938 -2.01355 -3871.77 GPRESSURE: 3817 -4387.62 -51.2417 -54.6851 -52.1326 -4354.1 -4.57363 -55.8951 -4.70958 -3870.39 ENERGY: 3817 2607.9503 3619.3422 5538.7294 9.1751 -91365.6885 2461.3130 0.0000 0.0000 0.0000 -77129.1783 0.0000 -77129.1783 -77129.1783 0.0000 -4204.2670 -4204.0363 329585.6008 -4204.2670 -4204.0363 PRESSURE: 3818 -4389.69 -47.4335 -56.8992 -47.4335 -4349.4 -3.95513 -56.8992 -3.95513 -3873.97 GPRESSURE: 3818 -4386.81 -49.7628 -54.3213 -50.4237 -4358.2 -6.95109 -55.7394 -7.72415 -3872.25 ENERGY: 3818 2608.8572 3618.7950 5538.6389 9.2273 -91366.5439 2461.8713 0.0000 0.0000 0.0000 -77129.1543 0.0000 -77129.1543 -77129.1543 0.0000 -4204.3533 -4205.7560 329585.6008 -4204.3533 -4205.7560 LINE MINIMIZER BRACKET: DX 0.000693777 0.000693777 DU -2.14692 0.0240524 DUDX -4663.01 -1565.85 1530.65 PRESSURE: 3819 -4391.24 -48.6799 -56.7415 -48.6799 -4348.77 -2.92382 -56.7415 -2.92382 -3872.8 GPRESSURE: 3819 -4387.28 -50.5348 -54.5047 -51.3157 -4356.13 -5.69957 -55.8185 -6.14571 -3871.33 ENERGY: 3819 2608.2050 3619.0175 5538.6826 9.1972 -91366.1448 2461.5692 0.0000 0.0000 0.0000 -77129.4733 0.0000 -77129.4733 -77129.4733 0.0000 -4204.2698 -4204.9155 329585.6008 -4204.2698 -4204.9155 LINE MINIMIZER BRACKET: DX 0.000339374 0.000354402 DU -0.294938 0.318991 DUDX -1565.85 -51.1322 1530.65 PRESSURE: 3820 -4391.07 -48.5575 -56.7557 -48.5575 -4348.82 -3.02923 -56.7557 -3.02923 -3872.92 GPRESSURE: 3820 -4387.23 -50.4594 -54.4851 -51.2285 -4356.34 -5.82699 -55.8094 -6.30597 -3871.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 2608.2524 3618.9899 5538.6780 9.1998 -91366.1833 2461.5978 0.0000 0.0000 0.0000 -77129.4653 0.0000 -77129.4653 -77129.4653 0.0000 -4204.2687 -4204.9974 329585.6008 -4204.2687 -4204.9974 LINE MINIMIZER BRACKET: DX 0.000339374 3.54402e-05 DU -0.294938 0.00799181 DUDX -1565.85 -51.1322 107.044 PRESSURE: 3821 -4391.22 -48.6672 -56.7421 -48.6672 -4348.77 -2.93347 -56.7421 -2.93347 -3872.81 GPRESSURE: 3821 -4387.28 -50.527 -54.502 -51.3065 -4356.15 -5.71151 -55.8167 -6.16104 -3871.34 ENERGY: 3821 2608.2095 3619.0147 5538.6822 9.1974 -91366.1488 2461.5721 0.0000 0.0000 0.0000 -77129.4729 0.0000 -77129.4729 -77129.4729 0.0000 -4204.2698 -4204.9239 329585.6008 -4204.2698 -4204.9239 LINE MINIMIZER BRACKET: DX 0.000339374 3.54402e-06 DU -0.294938 0.000347629 DUDX -1565.85 -51.1322 -35.312 PRESSURE: 3822 -4391.24 -48.6799 -56.7415 -48.6799 -4348.77 -2.92382 -56.7415 -2.92382 -3872.8 GPRESSURE: 3822 -4387.28 -50.5348 -54.5047 -51.3157 -4356.13 -5.69957 -55.8185 -6.14571 -3871.33 ENERGY: 3822 2608.2050 3619.0175 5538.6826 9.1972 -91366.1448 2461.5692 0.0000 0.0000 0.0000 -77129.4733 0.0000 -77129.4733 -77129.4733 0.0000 -4204.2698 -4204.9155 329585.6008 -4204.2698 -4204.9155 LINE MINIMIZER REDUCING GRADIENT FROM 3985.29 TO 3.98529 PRESSURE: 3823 -4391.05 -49.5164 -56.8296 -49.5164 -4348.38 -1.95248 -56.8296 -1.95248 -3874.79 GPRESSURE: 3823 -4388.16 -51.1962 -55.0472 -51.6218 -4355.66 -3.95286 -56.5371 -5.11024 -3872.84 ENERGY: 3823 2608.0434 3618.5072 5538.6679 9.1873 -91366.8369 2461.8042 0.0000 0.0000 0.0000 -77130.6268 0.0000 -77130.6268 -77130.6268 0.0000 -4204.7417 -4205.5531 329585.6008 -4204.7417 -4205.5531 PRESSURE: 3824 -4391.09 -50.3322 -56.9201 -50.3322 -4348.14 -0.970742 -56.9201 -0.970742 -3876.94 GPRESSURE: 3824 -4389.13 -51.8324 -55.5908 -51.9093 -4355.23 -2.19635 -57.2552 -4.05986 -3874.4 ENERGY: 3824 2608.1084 3618.0898 5538.6583 9.1825 -91367.5742 2462.0627 0.0000 0.0000 0.0000 -77131.4726 0.0000 -77131.4726 -77131.4726 0.0000 -4205.3911 -4206.2531 329585.6008 -4205.3911 -4206.2531 PRESSURE: 3825 -4391.56 -51.9901 -57.0725 -51.9901 -4348 0.996713 -57.0725 0.996713 -3881.57 GPRESSURE: 3825 -4391.12 -53.1416 -56.6317 -52.5166 -4354.34 1.33117 -58.6516 -1.94835 -3877.5 ENERGY: 3825 2608.9177 3617.5339 5538.6542 9.1881 -91369.0322 2462.6497 0.0000 0.0000 0.0000 -77132.0886 0.0000 -77132.0886 -77132.0886 0.0000 -4207.0437 -4207.6546 329585.6008 -4207.0437 -4207.6546 PRESSURE: 3826 -4394.14 -55.3109 -57.4046 -55.3109 -4349.31 4.87864 -57.4046 4.87864 -3892.26 GPRESSURE: 3826 -4395.3 -55.7803 -58.6875 -53.7489 -4352.77 8.35504 -61.4279 2.26402 -3883.82 ENERGY: 3826 2613.2539 3617.5380 5538.7060 9.2601 -91372.0012 2464.1041 0.0000 0.0000 0.0000 -77129.1392 0.0000 -77129.1392 -77129.1392 0.0000 -4211.9051 -4210.6270 329585.6008 -4211.9051 -4210.6270 LINE MINIMIZER BRACKET: DX 0.000687563 0.00137513 DU -0.616003 2.9494 DUDX -1933.35 117.781 4219.54 PRESSURE: 3827 -4391.47 -51.8325 -57.0462 -51.8325 -4348 0.7867 -57.0462 0.7867 -3881.09 GPRESSURE: 3827 -4390.91 -53.0197 -56.5182 -52.4634 -4354.44 0.965882 -58.502 -2.17321 -3877.2 ENERGY: 3827 2608.7960 3617.5728 5538.6537 9.1866 -91368.8869 2462.5868 0.0000 0.0000 0.0000 -77132.0910 0.0000 -77132.0910 -77132.0910 0.0000 -4206.8566 -4207.5136 329585.6008 -4206.8566 -4207.5136 LINE MINIMIZER BRACKET: DX 0.000618807 6.87563e-05 DU -0.618392 0.00238937 DUDX -1933.35 -87.3287 117.781 PRESSURE: 3828 -4391.5 -51.8868 -57.0593 -51.8868 -4348 0.860677 -57.0593 0.860677 -3881.27 GPRESSURE: 3828 -4390.99 -53.0617 -56.5624 -52.4805 -4354.4 1.0954 -58.5599 -2.09401 -3877.31 ENERGY: 3828 2608.8385 3617.5584 5538.6539 9.1871 -91368.9405 2462.6092 0.0000 0.0000 0.0000 -77132.0933 0.0000 -77132.0933 -77132.0933 0.0000 -4206.9247 -4207.5657 329585.6008 -4206.9247 -4207.5657 LINE MINIMIZER BRACKET: DX 2.45921e-05 4.41643e-05 DU -0.00237568 0.00476505 DUDX -87.3287 -13.9519 117.781 PRESSURE: 3829 -4391.5 -51.8963 -57.0632 -51.8963 -4348 0.876743 -57.0632 0.876743 -3881.29 GPRESSURE: 3829 -4390.99 -53.0687 -56.5717 -52.4834 -4354.39 1.12123 -58.5716 -2.07706 -3877.32 ENERGY: 3829 2608.8463 3617.5559 5538.6539 9.1872 -91368.9451 2462.6133 0.0000 0.0000 0.0000 -77132.0886 0.0000 -77132.0886 -77132.0886 0.0000 -4206.9312 -4207.5693 329585.6008 -4206.9312 -4207.5693 LINE MINIMIZER BRACKET: DX 2.45921e-05 4.41643e-06 DU -0.00237568 0.00475786 DUDX -87.3287 -13.9519 -0.774921 PRESSURE: 3830 -4391.5 -51.8868 -57.0593 -51.8868 -4348 0.860678 -57.0593 0.860678 -3881.27 GPRESSURE: 3830 -4390.99 -53.0617 -56.5624 -52.4805 -4354.4 1.09541 -58.5599 -2.09402 -3877.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 2608.8385 3617.5584 5538.6539 9.1871 -91368.9405 2462.6092 0.0000 0.0000 0.0000 -77132.0933 0.0000 -77132.0933 -77132.0933 0.0000 -4206.9247 -4207.5657 329585.6008 -4206.9247 -4207.5657 LINE MINIMIZER REDUCING GRADIENT FROM 4473.43 TO 4.47343 PRESSURE: 3831 -4387.61 -49.0422 -58.8382 -49.0422 -4354.71 -1.56361 -58.8382 -1.56361 -3876.58 GPRESSURE: 3831 -4387.42 -49.8652 -58.7433 -49.3093 -4356.17 0.125448 -60.5345 -3.96984 -3874.41 ENERGY: 3831 2608.8354 3617.3250 5538.6753 9.1503 -91371.0408 2463.0738 0.0000 0.0000 0.0000 -77133.9810 0.0000 -77133.9810 -77133.9810 0.0000 -4206.3015 -4205.9983 329585.6008 -4206.3015 -4205.9983 PRESSURE: 3832 -4384.29 -46.2431 -60.5457 -46.2431 -4362.04 -4.04845 -60.5457 -4.04845 -3872.45 GPRESSURE: 3832 -4383.9 -46.7203 -60.8435 -46.1873 -4358.06 -0.897686 -62.4294 -5.90013 -3871.55 ENERGY: 3832 2609.9770 3617.5032 5538.7172 9.1327 -91373.1459 2463.6404 0.0000 0.0000 0.0000 -77134.1755 0.0000 -77134.1755 -77134.1755 0.0000 -4206.2572 -4204.5011 329585.6008 -4206.2572 -4204.5011 PRESSURE: 3833 -4379.37 -40.9274 -63.9128 -40.9274 -4378.18 -8.95513 -63.9128 -8.95513 -3865.74 GPRESSURE: 3833 -4377.03 -40.7299 -64.9635 -40.2571 -4361.81 -2.86331 -66.1375 -9.69154 -3865.88 ENERGY: 3833 2615.6956 3619.0935 5538.8628 9.1543 -91377.2504 2465.0788 0.0000 0.0000 0.0000 -77129.3654 0.0000 -77129.3654 -77129.3654 0.0000 -4207.7644 -4201.5715 329585.6008 -4207.7644 -4201.5715 LINE MINIMIZER BRACKET: DX 0.000607172 0.00121434 DU -0.194468 4.8101 DUDX -1677.9 1117.26 6707.52 PRESSURE: 3834 -4385.48 -47.3168 -59.9084 -47.3168 -4359.08 -3.09381 -59.9084 -3.09381 -3873.97 GPRESSURE: 3834 -4385.24 -47.9296 -60.0542 -47.3866 -4357.27 -0.513043 -61.719 -5.16363 -3872.64 ENERGY: 3834 2609.3973 3617.3851 5538.6985 9.1373 -91372.3050 2463.4081 0.0000 0.0000 0.0000 -77134.2787 0.0000 -77134.2787 -77134.2787 0.0000 -4206.1794 -4205.0491 329585.6008 -4206.1794 -4205.0491 LINE MINIMIZER BRACKET: DX 0.000371225 0.000235947 DU -0.297658 0.10319 DUDX -1677.9 31.0914 1117.26 PRESSURE: 3835 -4385.66 -47.4877 -59.806 -47.4877 -4358.63 -2.95168 -59.806 -2.95168 -3874.21 GPRESSURE: 3835 -4385.43 -48.1215 -59.9288 -47.5774 -4357.16 -0.459955 -61.6046 -5.0551 -3872.8 ENERGY: 3835 2609.3219 3617.3721 5538.6958 9.1383 -91372.1657 2463.3730 0.0000 0.0000 0.0000 -77134.2646 0.0000 -77134.2646 -77134.2646 0.0000 -4206.1669 -4205.1280 329585.6008 -4206.1669 -4205.1280 LINE MINIMIZER BRACKET: DX 3.71225e-05 0.000235947 DU -0.0140353 0.10319 DUDX -139.796 31.0914 1117.26 PRESSURE: 3836 -4385.5 -47.337 -59.8941 -47.337 -4359.03 -3.07951 -59.8941 -3.07951 -3873.99 GPRESSURE: 3836 -4385.25 -47.9519 -60.0377 -47.4087 -4357.26 -0.507781 -61.7035 -5.15285 -3872.65 ENERGY: 3836 2609.3896 3617.3837 5538.6982 9.1374 -91372.2884 2463.4046 0.0000 0.0000 0.0000 -77134.2749 0.0000 -77134.2749 -77134.2749 0.0000 -4206.1750 -4205.0539 329585.6008 -4206.1750 -4205.0539 LINE MINIMIZER BRACKET: DX 3.71225e-06 0.000235947 DU -0.00377133 0.10319 DUDX 13.996 31.0914 1117.26 PRESSURE: 3837 -4385.48 -47.3168 -59.9084 -47.3168 -4359.08 -3.09381 -59.9084 -3.09381 -3873.97 GPRESSURE: 3837 -4385.24 -47.9296 -60.0542 -47.3866 -4357.27 -0.513049 -61.719 -5.16363 -3872.64 ENERGY: 3837 2609.3973 3617.3851 5538.6985 9.1373 -91372.3050 2463.4081 0.0000 0.0000 0.0000 -77134.2787 0.0000 -77134.2787 -77134.2787 0.0000 -4206.1794 -4205.0491 329585.6008 -4206.1794 -4205.0491 LINE MINIMIZER REDUCING GRADIENT FROM 3888.01 TO 3.88801 PRESSURE: 3838 -4390.94 -51.2554 -58.414 -51.2554 -4358.14 -1.86622 -58.414 -1.86622 -3879.59 GPRESSURE: 3838 -4390.51 -52.2655 -57.8415 -51.8649 -4352.87 0.353843 -59.3963 -4.32619 -3877.65 ENERGY: 3838 2609.0404 3617.7155 5538.7651 9.1261 -91374.4710 2463.9061 0.0000 0.0000 0.0000 -77135.9178 0.0000 -77135.9178 -77135.9178 0.0000 -4209.5578 -4207.0087 329585.6008 -4209.5578 -4207.0087 PRESSURE: 3839 -4396.92 -55.2467 -56.888 -55.2467 -4357.61 -0.605346 -56.888 -0.605346 -3885.73 GPRESSURE: 3839 -4395.81 -56.667 -55.5994 -56.4093 -4348.41 1.25997 -57.0422 -3.45516 -3882.69 ENERGY: 3839 2609.8146 3618.4087 5538.8481 9.1359 -91376.5873 2464.4963 0.0000 0.0000 0.0000 -77135.8836 0.0000 -77135.8836 -77135.8836 0.0000 -4213.4191 -4208.9714 329585.6008 -4213.4191 -4208.9714 LINE MINIMIZER BRACKET: DX 0.000624634 0.000624634 DU -1.63913 0.0341875 DUDX -3888.01 -1293.71 1301.71 PRESSURE: 3840 -4393.77 -53.1725 -57.6837 -53.1725 -4357.85 -1.25831 -57.6837 -1.25831 -3882.49 GPRESSURE: 3840 -4393.08 -54.3769 -56.7689 -54.0468 -4350.76 0.790972 -58.2699 -3.90474 -3880.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 2609.2706 3618.0028 5538.8029 9.1282 -91375.5121 2464.1777 0.0000 0.0000 0.0000 -77136.1299 0.0000 -77136.1299 -77136.1299 0.0000 -4211.3730 -4207.9731 329585.6008 -4211.3730 -4207.9731 LINE MINIMIZER BRACKET: DX 0.00029964 0.000324994 DU -0.21212 0.246307 DUDX -1293.71 -48.8611 1301.71 PRESSURE: 3841 -4394.09 -53.3793 -57.6056 -53.3793 -4357.85 -1.19622 -57.6056 -1.19622 -3882.82 GPRESSURE: 3841 -4393.36 -54.6052 -56.654 -54.2817 -4350.55 0.834998 -58.1484 -3.86316 -3880.35 ENERGY: 3841 2609.3112 3618.0390 5538.8072 9.1287 -91375.6308 2464.2084 0.0000 0.0000 0.0000 -77136.1363 0.0000 -77136.1363 -77136.1363 0.0000 -4211.5841 -4208.0851 329585.6008 -4211.5841 -4208.0851 LINE MINIMIZER BRACKET: DX 3.24994e-05 0.000292494 DU -0.0064124 0.252719 DUDX -48.8611 86.1693 1301.71 PRESSURE: 3842 -4394.04 -53.3482 -57.6176 -53.3482 -4357.85 -1.2057 -57.6176 -1.2057 -3882.77 GPRESSURE: 3842 -4393.31 -54.5708 -56.6717 -54.2462 -4350.58 0.828302 -58.1669 -3.86951 -3880.31 ENERGY: 3842 2609.3048 3618.0334 5538.8065 9.1286 -91375.6138 2464.2037 0.0000 0.0000 0.0000 -77136.1366 0.0000 -77136.1366 -77136.1366 0.0000 -4211.5531 -4208.0693 329585.6008 -4211.5531 -4208.0693 LINE MINIMIZER BRACKET: DX 2.75599e-05 4.93945e-06 DU -0.00671213 0.000299727 DUDX -48.8611 65.6462 86.1693 PRESSURE: 3843 -4394.01 -53.3283 -57.6265 -53.3283 -4357.85 -1.21138 -57.6265 -1.21138 -3882.74 GPRESSURE: 3843 -4393.29 -54.5491 -56.6842 -54.2236 -4350.6 0.824072 -58.1799 -3.87328 -3880.29 ENERGY: 3843 2609.3011 3618.0301 5538.8061 9.1286 -91375.6018 2464.2010 0.0000 0.0000 0.0000 -77136.1349 0.0000 -77136.1349 -77136.1349 0.0000 -4211.5325 -4208.0575 329585.6008 -4211.5325 -4208.0575 LINE MINIMIZER BRACKET: DX 2.92569e-06 4.93945e-06 DU -0.00176814 0.000299727 DUDX 53.4898 65.6462 86.1693 PRESSURE: 3844 -4394.04 -53.3482 -57.6176 -53.3482 -4357.85 -1.2057 -57.6176 -1.2057 -3882.77 GPRESSURE: 3844 -4393.31 -54.5708 -56.6717 -54.2462 -4350.58 0.828301 -58.167 -3.8695 -3880.31 ENERGY: 3844 2609.3048 3618.0334 5538.8065 9.1286 -91375.6138 2464.2037 0.0000 0.0000 0.0000 -77136.1366 0.0000 -77136.1366 -77136.1366 0.0000 -4211.5531 -4208.0693 329585.6008 -4211.5531 -4208.0693 LINE MINIMIZER REDUCING GRADIENT FROM 3212.25 TO 3.21225 PRESSURE: 3845 -4392.38 -52.6241 -58.4765 -52.6241 -4357.28 -0.926783 -58.4765 -0.926783 -3881.51 GPRESSURE: 3845 -4391.64 -54.1478 -57.4115 -53.4202 -4350.59 1.14854 -58.8294 -3.54161 -3879.05 ENERGY: 3845 2609.0034 3617.9379 5538.8132 9.1338 -91376.2080 2464.3337 0.0000 0.0000 0.0000 -77136.9860 0.0000 -77136.9860 -77136.9860 0.0000 -4210.3925 -4207.0943 329585.6008 -4210.3925 -4207.0943 PRESSURE: 3846 -4390.85 -51.861 -59.3725 -51.861 -4356.89 -0.677978 -59.3725 -0.677978 -3880.38 GPRESSURE: 3846 -4390 -53.6862 -58.1878 -52.559 -4350.68 1.43788 -59.5261 -3.24195 -3877.8 ENERGY: 3846 2608.8805 3617.9060 5538.8230 9.1440 -91376.8329 2464.4835 0.0000 0.0000 0.0000 -77137.5959 0.0000 -77137.5959 -77137.5959 0.0000 -4209.3717 -4206.1593 329585.6008 -4209.3717 -4206.1593 PRESSURE: 3847 -4388.25 -50.4529 -61.0701 -50.4529 -4356.42 -0.136421 -61.0701 -0.136421 -3878.49 GPRESSURE: 3847 -4386.86 -52.8864 -59.649 -50.9598 -4350.89 2.05984 -60.8299 -2.59943 -3875.39 ENERGY: 3847 2609.1701 3618.0330 5538.8517 9.1796 -91378.1477 2464.8423 0.0000 0.0000 0.0000 -77138.0709 0.0000 -77138.0709 -77138.0709 0.0000 -4207.7185 -4204.3790 329585.6008 -4207.7185 -4204.3790 PRESSURE: 3848 -4384.25 -47.5428 -64.4546 -47.5428 -4356.83 0.954924 -64.4546 0.954924 -3875.95 GPRESSURE: 3848 -4380.54 -51.2238 -62.5599 -47.6881 -4351.46 3.31026 -63.4275 -1.3097 -3870.65 ENERGY: 3848 2611.8878 3619.0505 5538.9460 9.3117 -91380.7914 2465.7974 0.0000 0.0000 0.0000 -77135.7980 0.0000 -77135.7980 -77135.7980 0.0000 -4205.6770 -4200.8835 329585.6008 -4205.6770 -4200.8835 LINE MINIMIZER BRACKET: DX 0.000643032 0.00128606 DU -0.475087 2.27291 DUDX -1539.06 133.045 3475.24 PRESSURE: 3849 -4388.51 -50.5961 -60.9008 -50.5961 -4356.45 -0.179411 -60.9008 -0.179411 -3878.65 GPRESSURE: 3849 -4387.19 -52.9688 -59.504 -51.1222 -4350.87 2.00799 -60.701 -2.65268 -3875.62 ENERGY: 3849 2609.1090 3618.0088 5538.8482 9.1752 -91378.0201 2464.8029 0.0000 0.0000 0.0000 -77138.0759 0.0000 -77138.0759 -77138.0759 0.0000 -4207.8697 -4204.5613 329585.6008 -4207.8697 -4204.5613 LINE MINIMIZER BRACKET: DX 0.000578728 6.43032e-05 DU -0.480055 0.00496813 DUDX -1539.06 -34.1106 133.045 PRESSURE: 3850 -4388.47 -50.5736 -60.93 -50.5736 -4356.45 -0.171003 -60.93 -0.171003 -3878.63 GPRESSURE: 3850 -4387.14 -52.9554 -59.5291 -51.0969 -4350.88 2.01801 -60.7242 -2.64253 -3875.59 TIMING: 3850 CPU: 37.9555, 0.0095682/step Wall: 37.9555, 0.00956818/step, 0.000398674 hours remaining, 3658.347656 MB of memory 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 2609.1179 3618.0124 5538.8488 9.1758 -91378.0415 2464.8089 0.0000 0.0000 0.0000 -77138.0777 0.0000 -77138.0777 -77138.0777 0.0000 -4207.8484 -4204.5355 329585.6008 -4207.8484 -4204.5355 LINE MINIMIZER BRACKET: DX 9.8473e-06 5.44559e-05 DU -0.00182837 0.0067965 DUDX -34.1106 -8.51119 133.045 PRESSURE: 3851 -4388.45 -50.5653 -60.947 -50.5653 -4356.45 -0.168786 -60.947 -0.168786 -3878.61 GPRESSURE: 3851 -4387.12 -52.9523 -59.5442 -51.0871 -4350.88 2.02085 -60.7379 -2.63936 -3875.57 ENERGY: 3851 2609.1229 3618.0144 5538.8491 9.1762 -91378.0553 2464.8122 0.0000 0.0000 0.0000 -77138.0806 0.0000 -77138.0806 -77138.0806 0.0000 -4207.8390 -4204.5236 329585.6008 -4207.8390 -4204.5236 LINE MINIMIZER BRACKET: DX 5.44559e-06 4.90103e-05 DU -0.00281673 0.00961323 DUDX -8.51119 5.65355 133.045 PRESSURE: 3852 -4388.45 -50.5666 -60.9455 -50.5666 -4356.45 -0.169249 -60.9455 -0.169249 -3878.62 GPRESSURE: 3852 -4387.12 -52.953 -59.5429 -51.0884 -4350.88 2.02032 -60.7368 -2.63992 -3875.57 ENERGY: 3852 2609.1224 3618.0142 5538.8490 9.1762 -91378.0541 2464.8119 0.0000 0.0000 0.0000 -77138.0805 0.0000 -77138.0805 -77138.0805 0.0000 -4207.8403 -4204.5251 329585.6008 -4207.8403 -4204.5251 LINE MINIMIZER BRACKET: DX 5.44559e-07 4.90103e-05 DU -2.88301e-05 0.00961323 DUDX 4.2379 5.65355 133.045 PRESSURE: 3853 -4388.45 -50.5653 -60.947 -50.5653 -4356.45 -0.168788 -60.947 -0.168788 -3878.61 GPRESSURE: 3853 -4387.12 -52.9523 -59.5442 -51.0871 -4350.88 2.02085 -60.7379 -2.63937 -3875.57 ENERGY: 3853 2609.1229 3618.0144 5538.8491 9.1762 -91378.0553 2464.8122 0.0000 0.0000 0.0000 -77138.0805 0.0000 -77138.0805 -77138.0805 0.0000 -4207.8390 -4204.5236 329585.6008 -4207.8390 -4204.5236 LINE MINIMIZER REDUCING GRADIENT FROM 3384.94 TO 3.38494 PRESSURE: 3854 -4389.66 -53.084 -60.8765 -53.084 -4357.2 -0.828026 -60.8765 -0.828026 -3873.46 GPRESSURE: 3854 -4388.51 -54.7632 -59.5893 -52.4172 -4352.22 2.33555 -60.9138 -2.08855 -3872.18 ENERGY: 3854 2608.6000 3618.1561 5538.8281 9.1813 -91379.5849 2465.2439 0.0000 0.0000 0.0000 -77139.5755 0.0000 -77139.5755 -77139.5755 0.0000 -4206.7760 -4204.3056 329585.6008 -4206.7760 -4204.3056 PRESSURE: 3855 -4391.41 -55.6575 -60.7961 -55.6575 -4358.43 -1.43679 -60.7961 -1.43679 -3868.73 GPRESSURE: 3855 -4390.03 -56.6366 -59.6188 -53.8094 -4353.66 2.69845 -61.0754 -1.49555 -3868.82 ENERGY: 3855 2608.7606 3618.5357 5538.8159 9.1972 -91381.1798 2465.7537 0.0000 0.0000 0.0000 -77140.1167 0.0000 -77140.1167 -77140.1167 0.0000 -4206.1917 -4204.1694 329585.6008 -4206.1917 -4204.1694 PRESSURE: 3856 -4396.12 -60.7051 -60.5685 -60.7051 -4361.89 -2.67275 -60.5685 -2.67275 -3860.39 GPRESSURE: 3856 -4393.07 -60.3069 -59.5973 -56.5061 -4356.37 3.37938 -61.317 -0.356468 -3862 ENERGY: 3856 2611.1318 3620.0081 5538.8174 9.2613 -91384.2896 2467.0077 0.0000 0.0000 0.0000 -77138.0633 0.0000 -77138.0633 -77138.0633 0.0000 -4206.1349 -4203.8114 329585.6008 -4206.1349 -4203.8114 LINE MINIMIZER BRACKET: DX 0.000594627 0.00118925 DU -0.541251 2.0534 DUDX -1687.51 9.47792 3402.47 PRESSURE: 3857 -4391.19 -55.3906 -60.8079 -55.3906 -4358.28 -1.38441 -60.8079 -1.38441 -3869.19 GPRESSURE: 3857 -4389.86 -56.4389 -59.6193 -53.6619 -4353.51 2.65435 -61.063 -1.56369 -3869.15 ENERGY: 3857 2608.7138 3618.4870 5538.8167 9.1951 -91381.0109 2465.6992 0.0000 0.0000 0.0000 -77140.0990 0.0000 -77140.0990 -77140.0990 0.0000 -4206.2209 -4204.1719 329585.6008 -4206.2209 -4204.1719 LINE MINIMIZER BRACKET: DX 5.94627e-05 0.00118925 DU -0.0177546 2.0534 DUDX -160.229 9.47792 3402.47 PRESSURE: 3858 -4391.4 -55.6283 -60.7952 -55.6283 -4358.43 -1.43386 -60.7952 -1.43386 -3868.78 GPRESSURE: 3858 -4390.02 -56.6145 -59.617 -53.7925 -4353.66 2.69189 -61.072 -1.50484 -3868.85 ENERGY: 3858 2608.7556 3618.5307 5538.8159 9.1970 -91381.1676 2465.7483 0.0000 0.0000 0.0000 -77140.1201 0.0000 -77140.1201 -77140.1201 0.0000 -4206.1998 -4204.1751 329585.6008 -4206.1998 -4204.1751 LINE MINIMIZER BRACKET: DX 5.35165e-05 5.94627e-06 DU -0.021074 0.00331933 DUDX -160.229 -7.50742 9.47792 PRESSURE: 3859 -4391.4 -55.6308 -60.7953 -55.6308 -4358.43 -1.43482 -60.7953 -1.43482 -3868.77 GPRESSURE: 3859 -4390.02 -56.6162 -59.6172 -53.7937 -4353.65 2.69193 -61.0724 -1.50465 -3868.85 ENERGY: 3859 2608.7561 3618.5312 5538.8159 9.1970 -91381.1681 2465.7488 0.0000 0.0000 0.0000 -77140.1190 0.0000 -77140.1190 -77140.1190 0.0000 -4206.1983 -4204.1738 329585.6008 -4206.1983 -4204.1738 LINE MINIMIZER BRACKET: DX 5.35165e-05 5.94627e-07 DU -0.021074 0.00102466 DUDX -160.229 -7.50742 -5.80502 PRESSURE: 3860 -4391.4 -55.6283 -60.7952 -55.6283 -4358.43 -1.43386 -60.7952 -1.43386 -3868.78 GPRESSURE: 3860 -4390.02 -56.6145 -59.617 -53.7925 -4353.66 2.69189 -61.072 -1.50484 -3868.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 2608.7556 3618.5307 5538.8159 9.1970 -91381.1676 2465.7483 0.0000 0.0000 0.0000 -77140.1201 0.0000 -77140.1201 -77140.1201 0.0000 -4206.1998 -4204.1751 329585.6008 -4206.1998 -4204.1751 LINE MINIMIZER REDUCING GRADIENT FROM 3236.3 TO 3.2363 PRESSURE: 3861 -4389.73 -55.4423 -60.5802 -55.4423 -4357.1 -0.349818 -60.5802 -0.349818 -3875.82 GPRESSURE: 3861 -4389.29 -56.1158 -59.325 -53.4702 -4351.62 4.21441 -61.3625 0.285669 -3875.79 ENERGY: 3861 2608.2435 3619.0902 5538.7350 9.1779 -91382.8457 2466.1493 0.0000 0.0000 0.0000 -77141.4498 0.0000 -77141.4498 -77141.4498 0.0000 -4207.5472 -4205.5650 329585.6008 -4207.5472 -4205.5650 PRESSURE: 3862 -4388.43 -55.2642 -60.3116 -55.2642 -4356.15 0.708338 -60.3116 0.708338 -3883.24 GPRESSURE: 3862 -4388.55 -55.6309 -58.9766 -53.1639 -4349.63 5.70313 -61.5984 2.04036 -3882.75 ENERGY: 3862 2608.5120 3619.8926 5538.6640 9.1684 -91384.5156 2466.6191 0.0000 0.0000 0.0000 -77141.6594 0.0000 -77141.6594 -77141.6594 0.0000 -4209.2726 -4206.9767 329585.6008 -4209.2726 -4206.9767 PRESSURE: 3863 -4387.31 -54.8771 -59.6889 -54.8771 -4355.4 2.92671 -59.6889 2.92671 -3899.48 GPRESSURE: 3863 -4387.44 -54.6749 -58.1867 -52.5557 -4345.75 8.76883 -61.9819 5.62699 -3897 ENERGY: 3863 2611.3910 3622.2260 5538.5518 9.1784 -91388.0072 2467.7652 0.0000 0.0000 0.0000 -77138.8947 0.0000 -77138.8947 -77138.8947 0.0000 -4214.0654 -4210.0637 329585.6008 -4214.0654 -4210.0637 LINE MINIMIZER BRACKET: DX 0.000585646 0.00117129 DU -0.209588 2.76475 DUDX -1358.66 518.952 4274.33 PRESSURE: 3864 -4388.78 -55.3244 -60.3828 -55.3244 -4356.41 0.393097 -60.3828 0.393097 -3881.02 GPRESSURE: 3864 -4388.78 -55.7802 -59.0721 -53.26 -4350.24 5.26021 -61.5201 1.51941 -3880.7 ENERGY: 3864 2608.3513 3619.6298 5538.6840 9.1702 -91384.0357 2466.4729 0.0000 0.0000 0.0000 -77141.7275 0.0000 -77141.7275 -77141.7275 0.0000 -4208.7382 -4206.5729 329585.6008 -4208.7382 -4206.5729 LINE MINIMIZER BRACKET: DX 0.000412338 0.000173308 DU -0.277645 0.068057 DUDX -1358.66 -36.6547 518.952 PRESSURE: 3865 -4388.74 -55.3268 -60.3824 -55.3268 -4356.4 0.431009 -60.3824 0.431009 -3881.24 GPRESSURE: 3865 -4388.75 -55.7734 -59.0691 -53.2589 -4350.19 5.31134 -61.5346 1.57793 -3880.91 ENERGY: 3865 2608.3643 3619.6552 5538.6820 9.1700 -91384.0875 2466.4873 0.0000 0.0000 0.0000 -77141.7288 0.0000 -77141.7288 -77141.7288 0.0000 -4208.7946 -4206.6177 329585.6008 -4208.7946 -4206.6177 LINE MINIMIZER BRACKET: DX 1.73308e-05 0.000155977 DU -0.00133603 0.069393 DUDX -36.6547 18.8929 518.952 PRESSURE: 3866 -4388.74 -55.329 -60.3822 -55.329 -4356.39 0.423518 -60.3822 0.423518 -3881.22 GPRESSURE: 3866 -4388.75 -55.7765 -59.0689 -53.2614 -4350.19 5.30214 -61.5329 1.56828 -3880.89 ENERGY: 3866 2608.3629 3619.6526 5538.6822 9.1700 -91384.0792 2466.4858 0.0000 0.0000 0.0000 -77141.7256 0.0000 -77141.7256 -77141.7256 0.0000 -4208.7854 -4206.6095 329585.6008 -4208.7854 -4206.6095 LINE MINIMIZER BRACKET: DX 1.73308e-06 0.000155977 DU -0.00317463 0.069393 DUDX 13.3482 18.8929 518.952 PRESSURE: 3867 -4388.74 -55.3268 -60.3824 -55.3268 -4356.4 0.431009 -60.3824 0.431009 -3881.24 GPRESSURE: 3867 -4388.75 -55.7734 -59.0691 -53.2589 -4350.19 5.31134 -61.5346 1.57793 -3880.91 ENERGY: 3867 2608.3643 3619.6552 5538.6820 9.1700 -91384.0875 2466.4873 0.0000 0.0000 0.0000 -77141.7288 0.0000 -77141.7288 -77141.7288 0.0000 -4208.7946 -4206.6177 329585.6008 -4208.7946 -4206.6177 LINE MINIMIZER REDUCING GRADIENT FROM 3062.13 TO 3.06213 PRESSURE: 3868 -4386.46 -52.8959 -59.6676 -52.8959 -4355.41 1.00266 -59.6676 1.00266 -3877.72 GPRESSURE: 3868 -4388.69 -53.9762 -58.3958 -51.798 -4351 5.3912 -61.2803 2.04606 -3878.25 ENERGY: 3868 2608.3266 3619.5616 5538.5637 9.1462 -91385.5372 2466.9115 0.0000 0.0000 0.0000 -77143.0277 0.0000 -77143.0277 -77143.0277 0.0000 -4206.5299 -4205.9800 329585.6008 -4206.5299 -4205.9800 PRESSURE: 3869 -4384.56 -50.4066 -58.9676 -50.4066 -4354.87 1.61315 -58.9676 1.61315 -3874.57 GPRESSURE: 3869 -4388.68 -52.1367 -57.7341 -50.2908 -4351.93 5.50598 -61.0355 2.54229 -3875.66 ENERGY: 3869 2608.8562 3619.7007 5538.4596 9.1433 -91387.0418 2467.3952 0.0000 0.0000 0.0000 -77143.4868 0.0000 -77143.4868 -77143.4868 0.0000 -4204.6665 -4205.4259 329585.6008 -4204.6665 -4205.4259 PRESSURE: 3870 -4381.86 -45.4342 -57.5251 -45.4342 -4354.72 2.77559 -57.5251 2.77559 -3869.28 GPRESSURE: 3870 -4388.78 -48.4961 -56.3415 -47.3146 -4353.81 5.67176 -60.4728 3.4594 -3870.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 2611.6168 3620.6775 5538.2939 9.1998 -91390.0555 2468.5415 0.0000 0.0000 0.0000 -77141.7259 0.0000 -77141.7259 -77141.7259 0.0000 -4201.9548 -4204.3811 329585.6008 -4201.9548 -4204.3811 LINE MINIMIZER BRACKET: DX 0.000573674 0.00114735 DU -0.459166 1.76088 DUDX -1522.23 17.3727 3096.27 PRESSURE: 3871 -4384.71 -50.6465 -59.039 -50.6465 -4354.89 1.55103 -59.039 1.55103 -3874.86 GPRESSURE: 3871 -4388.66 -52.311 -57.801 -50.4315 -4351.82 5.49346 -61.0613 2.49192 -3875.91 ENERGY: 3871 2608.7777 3619.6763 5538.4694 9.1426 -91386.8767 2467.3442 0.0000 0.0000 0.0000 -77143.4665 0.0000 -77143.4665 -77143.4665 0.0000 -4204.8204 -4205.4630 329585.6008 -4204.8204 -4205.4630 LINE MINIMIZER BRACKET: DX 5.73674e-05 0.00114735 DU -0.0203545 1.76088 DUDX -136.55 17.3727 3096.27 PRESSURE: 3872 -4384.57 -50.4252 -58.973 -50.4252 -4354.87 1.60708 -58.973 1.60708 -3874.59 GPRESSURE: 3872 -4388.68 -52.1486 -57.7392 -50.2996 -4351.92 5.50513 -61.0369 2.53714 -3875.68 ENERGY: 3872 2608.8481 3619.6982 5538.4606 9.1432 -91387.0210 2467.3901 0.0000 0.0000 0.0000 -77143.4809 0.0000 -77143.4809 -77143.4809 0.0000 -4204.6766 -4205.4246 329585.6008 -4204.6766 -4205.4246 LINE MINIMIZER BRACKET: DX 5.73674e-06 0.00114735 DU -0.00596421 1.76088 DUDX 1.97465 17.3727 3096.27 PRESSURE: 3873 -4384.56 -50.4066 -58.9676 -50.4066 -4354.87 1.61315 -58.9676 1.61315 -3874.57 GPRESSURE: 3873 -4388.68 -52.1367 -57.7341 -50.2908 -4351.93 5.50598 -61.0355 2.54228 -3875.66 ENERGY: 3873 2608.8562 3619.7007 5538.4596 9.1433 -91387.0418 2467.3952 0.0000 0.0000 0.0000 -77143.4868 0.0000 -77143.4868 -77143.4868 0.0000 -4204.6665 -4205.4259 329585.6008 -4204.6665 -4205.4259 LINE MINIMIZER REDUCING GRADIENT FROM 2661.33 TO 2.66133 PRESSURE: 3874 -4382.1 -53.4818 -60.2889 -53.4818 -4347.83 3.55205 -60.2889 3.55205 -3879.2 GPRESSURE: 3874 -4387.1 -55.2721 -59.0238 -52.9918 -4348.48 6.15248 -62.5428 3.9909 -3879 ENERGY: 3874 2608.6910 3619.2372 5538.3812 9.1487 -91388.0116 2467.8895 0.0000 0.0000 0.0000 -77144.6640 0.0000 -77144.6640 -77144.6640 0.0000 -4203.0414 -4204.8591 329585.6008 -4203.0414 -4204.8591 PRESSURE: 3875 -4379.93 -56.5497 -61.6174 -56.5497 -4341.14 5.45798 -61.6174 5.45798 -3884.04 GPRESSURE: 3875 -4385.55 -58.4158 -60.3152 -55.6936 -4345.13 6.75728 -64.0493 5.39537 -3882.29 ENERGY: 3875 2609.0761 3618.9535 5538.3127 9.1657 -91388.9910 2468.4339 0.0000 0.0000 0.0000 -77145.0492 0.0000 -77145.0492 -77145.0492 0.0000 -4201.7051 -4204.3217 329585.6008 -4201.7051 -4204.3217 PRESSURE: 3876 -4376.62 -62.5178 -64.3623 -62.5178 -4328.58 9.29877 -64.3623 9.29877 -3894.56 GPRESSURE: 3876 -4382.68 -64.5567 -62.9724 -60.9691 -4338.46 7.95694 -67.1398 8.20547 -3888.95 ENERGY: 3876 2611.4974 3618.9254 5538.2053 9.2341 -91390.9965 2469.6732 0.0000 0.0000 0.0000 -77143.4611 0.0000 -77143.4611 -77143.4611 0.0000 -4199.9195 -4203.3609 329585.6008 -4199.9195 -4203.3609 LINE MINIMIZER BRACKET: DX 0.000587688 0.00117538 DU -0.385169 1.58804 DUDX -1312.51 36.2452 2734.02 PRESSURE: 3877 -4380.12 -56.252 -61.485 -56.252 -4341.8 5.25651 -61.485 5.25651 -3883.55 GPRESSURE: 3877 -4385.69 -58.1111 -60.1865 -55.4318 -4345.46 6.68608 -63.898 5.24483 -3881.96 ENERGY: 3877 2609.0128 3618.9737 5538.3191 9.1635 -91388.8905 2468.3772 0.0000 0.0000 0.0000 -77145.0441 0.0000 -77145.0441 -77145.0441 0.0000 -4201.8231 -4204.3713 329585.6008 -4201.8231 -4204.3713 LINE MINIMIZER BRACKET: DX 5.87688e-05 0.00117538 DU -0.00506906 1.58804 DUDX -98.6293 36.2452 2734.02 PRESSURE: 3878 -4379.96 -56.5032 -61.5953 -56.5032 -4341.23 5.42831 -61.5953 5.42831 -3883.96 GPRESSURE: 3878 -4385.56 -58.3687 -60.294 -55.6521 -4345.17 6.74732 -64.0245 5.37335 -3882.23 ENERGY: 3878 2609.0664 3618.9564 5538.3137 9.1654 -91388.9713 2468.4255 0.0000 0.0000 0.0000 -77145.0441 0.0000 -77145.0441 -77145.0441 0.0000 -4201.7166 -4204.3233 329585.6008 -4201.7166 -4204.3233 LINE MINIMIZER BRACKET: DX 8.69427e-06 0.00117538 DU -0.00510122 1.58804 DUDX 16.303 36.2452 2734.02 PRESSURE: 3879 -4379.93 -56.5497 -61.6174 -56.5497 -4341.14 5.45798 -61.6174 5.45798 -3884.04 GPRESSURE: 3879 -4385.55 -58.4158 -60.3152 -55.6936 -4345.13 6.75728 -64.0493 5.39537 -3882.29 ENERGY: 3879 2609.0761 3618.9535 5538.3127 9.1657 -91388.9910 2468.4339 0.0000 0.0000 0.0000 -77145.0492 0.0000 -77145.0492 -77145.0492 0.0000 -4201.7051 -4204.3217 329585.6008 -4201.7051 -4204.3217 LINE MINIMIZER REDUCING GRADIENT FROM 2740.61 TO 2.74061 PRESSURE: 3880 -4382.76 -55.3003 -60.4506 -55.3003 -4341.19 4.78931 -60.4506 4.78931 -3885.15 GPRESSURE: 3880 -4386.48 -57.4624 -59.5929 -54.3901 -4345.76 5.26596 -62.8661 4.38188 -3884.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 2608.7866 3618.6641 5538.2230 9.1485 -91390.0582 2468.9729 0.0000 0.0000 0.0000 -77146.2631 0.0000 -77146.2631 -77146.2631 0.0000 -4203.0340 -4205.5491 329585.6008 -4203.0340 -4205.5491 PRESSURE: 3881 -4385.89 -54.1015 -59.2672 -54.1015 -4341.38 4.14016 -59.2672 4.14016 -3886.48 GPRESSURE: 3881 -4387.45 -56.575 -58.8389 -53.1455 -4346.31 3.78773 -61.6568 3.38435 -3886.49 ENERGY: 3881 2608.9521 3618.5337 5538.1400 9.1375 -91391.0898 2469.5570 0.0000 0.0000 0.0000 -77146.7695 0.0000 -77146.7695 -77146.7695 0.0000 -4204.5818 -4206.7495 329585.6008 -4204.5818 -4206.7495 PRESSURE: 3882 -4392.98 -51.6789 -57.0175 -51.6789 -4342.53 2.8144 -57.0175 2.8144 -3889.98 GPRESSURE: 3882 -4389.44 -54.7912 -57.425 -50.6483 -4347.46 0.796999 -59.331 1.34893 -3890.82 ENERGY: 3882 2610.6485 3618.7503 5537.9940 9.1340 -91393.1841 2470.8603 0.0000 0.0000 0.0000 -77145.7970 0.0000 -77145.7970 -77145.7970 0.0000 -4208.4957 -4209.2389 329585.6008 -4208.4957 -4209.2389 LINE MINIMIZER BRACKET: DX 0.000550336 0.00110067 DU -0.506389 0.97247 DUDX -1529.8 -318.583 2104.98 PRESSURE: 3883 -4386.73 -53.7852 -58.9569 -53.7852 -4341.46 3.96521 -58.9569 3.96521 -3886.85 GPRESSURE: 3883 -4387.67 -56.3423 -58.6412 -52.8178 -4346.45 3.39222 -61.3376 3.1153 -3887.02 ENERGY: 3883 2609.0723 3618.5258 5538.1191 9.1356 -91391.3433 2469.7193 0.0000 0.0000 0.0000 -77146.7712 0.0000 -77146.7712 -77146.7712 0.0000 -4205.0124 -4207.0480 329585.6008 -4205.0124 -4207.0480 LINE MINIMIZER BRACKET: DX 0.00014585 0.000954822 DU -0.00166347 0.974133 DUDX -318.583 2.47129 2104.98 LINE MINIMIZER REDUCING GRADIENT FROM 3156.15 TO 3.15615 PRESSURE: 3884 -4388.97 -54.2546 -58.0699 -54.2546 -4341.91 4.40889 -58.0699 4.40889 -3886.33 GPRESSURE: 3884 -4386.97 -57.3425 -57.7398 -53.982 -4344.73 3.75515 -60.3348 3.92162 -3886.18 ENERGY: 3884 2609.4809 3617.8833 5538.0597 9.1044 -91392.7316 2470.2080 0.0000 0.0000 0.0000 -77147.9953 0.0000 -77147.9953 -77147.9953 0.0000 -4205.7354 -4205.9634 329585.6008 -4205.7354 -4205.9634 PRESSURE: 3885 -4391.5 -54.7479 -57.124 -54.7479 -4342.7 4.7911 -57.124 4.7911 -3886.01 GPRESSURE: 3885 -4386.27 -58.3763 -56.77 -55.1803 -4343.09 4.05103 -59.2666 4.66152 -3885.29 ENERGY: 3885 2610.4114 3617.4176 5538.0100 9.0874 -91394.1004 2470.7450 0.0000 0.0000 0.0000 -77148.4290 0.0000 -77148.4290 -77148.4290 0.0000 -4206.7336 -4204.8806 329585.6008 -4206.7336 -4204.8806 PRESSURE: 3886 -4397.46 -55.691 -55.176 -55.691 -4345.28 5.75735 -55.176 5.75735 -3886.38 GPRESSURE: 3886 -4384.93 -60.4383 -54.7455 -57.5628 -4339.98 4.82232 -57.0442 6.31011 -3883.73 ENERGY: 3886 2613.8379 3617.0170 5537.9401 9.0954 -91396.9078 2471.9639 0.0000 0.0000 0.0000 -77147.0535 0.0000 -77147.0535 -77147.0535 0.0000 -4209.7065 -4202.8775 329585.6008 -4209.7065 -4202.8775 LINE MINIMIZER BRACKET: DX 0.000501771 0.00100354 DU -0.433686 1.37547 DUDX -1627.19 -98.6949 2958.88 PRESSURE: 3887 -4392.02 -54.8264 -56.9306 -54.8264 -4342.88 4.8751 -56.9306 4.8751 -3885.97 GPRESSURE: 3887 -4386.11 -58.5657 -56.5706 -55.4011 -4342.75 4.11534 -59.047 4.81444 -3885.1 ENERGY: 3887 2610.6601 3617.3457 5538.0013 9.0857 -91394.3631 2470.8582 0.0000 0.0000 0.0000 -77148.4122 0.0000 -77148.4122 -77148.4122 0.0000 -4206.9562 -4204.6551 329585.6008 -4206.9562 -4204.6551 LINE MINIMIZER BRACKET: DX 0.000501771 0.000100354 DU -0.433686 0.0167527 DUDX -1627.19 -98.6949 207.038 PRESSURE: 3888 -4391.6 -54.7652 -57.0863 -54.7652 -4342.73 4.80747 -57.0863 4.80747 -3886 GPRESSURE: 3888 -4386.25 -58.4142 -56.7313 -55.2241 -4343.02 4.06369 -59.2242 4.69069 -3885.26 ENERGY: 3888 2610.4560 3617.4037 5538.0084 9.0870 -91394.1530 2470.7659 0.0000 0.0000 0.0000 -77148.4320 0.0000 -77148.4320 -77148.4320 0.0000 -4206.7785 -4204.8432 329585.6008 -4206.7785 -4204.8432 LINE MINIMIZER BRACKET: DX 1.86433e-05 8.1711e-05 DU -0.0030102 0.0197629 DUDX -98.6949 -41.884 207.038 PRESSURE: 3889 -4391.64 -54.7657 -57.0684 -54.7657 -4342.75 4.8184 -57.0684 4.8184 -3886.01 GPRESSURE: 3889 -4386.23 -58.4238 -56.7134 -55.236 -4343 4.07324 -59.2036 4.70727 -3885.25 ENERGY: 3889 2610.4758 3617.3977 5538.0077 9.0869 -91394.1783 2470.7750 0.0000 0.0000 0.0000 -77148.4352 0.0000 -77148.4352 -77148.4352 0.0000 -4206.8010 -4204.8294 329585.6008 -4206.8010 -4204.8294 LINE MINIMIZER BRACKET: DX 8.1711e-06 7.35399e-05 DU -0.00324077 0.0230037 DUDX -41.884 -16.9738 207.038 PRESSURE: 3890 -4391.68 -54.772 -57.0562 -54.772 -4342.77 4.82502 -57.0562 4.82502 -3886.01 GPRESSURE: 3890 -4386.23 -58.4384 -56.7008 -55.2526 -4342.98 4.07849 -59.1895 4.71888 -3885.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 2610.4937 3617.3923 5538.0070 9.0867 -91394.1986 2470.7833 0.0000 0.0000 0.0000 -77148.4355 0.0000 -77148.4355 -77148.4355 0.0000 -4206.8184 -4204.8139 329585.6008 -4206.8184 -4204.8139 LINE MINIMIZER BRACKET: DX 7.35399e-06 6.61859e-05 DU -0.000305098 0.0233088 DUDX -16.9738 5.43588 207.038 PRESSURE: 3891 -4391.68 -54.7713 -57.0576 -54.7713 -4342.76 4.82433 -57.0576 4.82433 -3886.01 GPRESSURE: 3891 -4386.23 -58.4369 -56.7022 -55.2509 -4342.98 4.07792 -59.1911 4.7177 -3885.24 ENERGY: 3891 2610.4919 3617.3929 5538.0071 9.0867 -91394.1966 2470.7825 0.0000 0.0000 0.0000 -77148.4355 0.0000 -77148.4355 -77148.4355 0.0000 -4206.8167 -4204.8155 329585.6008 -4206.8167 -4204.8155 LINE MINIMIZER BRACKET: DX 7.35399e-07 6.61859e-05 DU -4.52543e-05 0.0233088 DUDX 3.19556 5.43588 207.038 PRESSURE: 3892 -4391.68 -54.772 -57.0562 -54.772 -4342.77 4.82503 -57.0562 4.82503 -3886.01 GPRESSURE: 3892 -4386.23 -58.4385 -56.7008 -55.2526 -4342.98 4.07849 -59.1895 4.71888 -3885.24 ENERGY: 3892 2610.4937 3617.3923 5538.0070 9.0867 -91394.1986 2470.7833 0.0000 0.0000 0.0000 -77148.4355 0.0000 -77148.4355 -77148.4355 0.0000 -4206.8184 -4204.8139 329585.6008 -4206.8184 -4204.8139 LINE MINIMIZER REDUCING GRADIENT FROM 2809.89 TO 2.80989 PRESSURE: 3893 -4393.66 -54.2209 -59.4757 -54.2209 -4348 4.01112 -59.4757 4.01112 -3891.27 GPRESSURE: 3893 -4387.07 -58.2086 -58.6459 -54.8676 -4347.03 3.66087 -61.4626 4.62706 -3886.48 ENERGY: 3893 2610.5069 3617.0204 5538.0241 9.0963 -91395.6362 2471.4255 0.0000 0.0000 0.0000 -77149.5629 0.0000 -77149.5629 -77149.5629 0.0000 -4210.9767 -4206.8571 329585.6008 -4210.9767 -4206.8571 PRESSURE: 3894 -4396.01 -53.6461 -61.8978 -53.6461 -4353.45 3.21257 -61.8978 3.21257 -3896.82 GPRESSURE: 3894 -4388.05 -57.9616 -60.591 -54.4619 -4351.05 3.24628 -63.7309 4.54018 -3887.78 ENERGY: 3894 2611.0098 3616.8050 5538.0495 9.1175 -91397.0934 2472.1063 0.0000 0.0000 0.0000 -77150.0053 0.0000 -77150.0053 -77150.0053 0.0000 -4215.4283 -4208.9607 329585.6008 -4215.4283 -4208.9607 PRESSURE: 3895 -4401.58 -52.5783 -66.6884 -52.5783 -4365.17 1.71017 -66.6884 1.71017 -3908.54 GPRESSURE: 3895 -4390.14 -57.5712 -64.4171 -53.7506 -4359.22 2.47391 -68.2031 4.4268 -3890.34 ENERGY: 3895 2613.4865 3616.8438 5538.1253 9.1949 -91399.9703 2473.5838 0.0000 0.0000 0.0000 -77148.7361 0.0000 -77148.7361 -77148.7361 0.0000 -4225.0975 -4213.2346 329585.6008 -4225.0975 -4213.2346 LINE MINIMIZER BRACKET: DX 0.000518578 0.00103716 DU -0.442335 1.26918 DUDX -1456.73 -102.931 2607.99 PRESSURE: 3896 -4396.51 -53.5396 -62.3629 -53.5396 -4354.57 3.06467 -62.3629 3.06467 -3897.97 GPRESSURE: 3896 -4388.24 -57.9221 -60.9599 -54.3898 -4351.86 3.17505 -64.1646 4.5335 -3888.05 ENERGY: 3896 2611.1692 3616.7807 5538.0556 9.1231 -91397.3807 2472.2471 0.0000 0.0000 0.0000 -77150.0049 0.0000 -77150.0049 -77150.0049 0.0000 -4216.3461 -4209.3806 329585.6008 -4216.3461 -4209.3806 LINE MINIMIZER BRACKET: DX 0.000518578 0.000103716 DU -0.442335 0.000324187 DUDX -1456.73 -102.931 167.986 PRESSURE: 3897 -4396.24 -53.5935 -62.1236 -53.5935 -4353.99 3.13773 -62.1236 3.13773 -3897.36 GPRESSURE: 3897 -4388.13 -57.9414 -60.7701 -54.4264 -4351.44 3.20859 -63.942 4.53398 -3887.89 ENERGY: 3897 2611.0847 3616.7924 5538.0524 9.1202 -91397.2242 2472.1745 0.0000 0.0000 0.0000 -77150.0000 0.0000 -77150.0000 -77150.0000 0.0000 -4215.8623 -4209.1537 329585.6008 -4215.8623 -4209.1537 LINE MINIMIZER BRACKET: DX 0.000518578 5.03295e-05 DU -0.442335 0.00525033 DUDX -1456.73 -102.931 28.5056 PRESSURE: 3898 -4396.07 -53.6349 -61.9535 -53.6349 -4353.58 3.19461 -61.9535 3.19461 -3896.96 GPRESSURE: 3898 -4388.07 -57.9588 -60.6351 -54.4552 -4351.15 3.23759 -63.7826 4.5393 -3887.81 ENERGY: 3898 2611.0280 3616.8017 5538.0502 9.1181 -91397.1266 2472.1232 0.0000 0.0000 0.0000 -77150.0053 0.0000 -77150.0053 -77150.0053 0.0000 -4215.5368 -4209.0096 329585.6008 -4215.5368 -4209.0096 LINE MINIMIZER BRACKET: DX 1.24981e-05 3.78314e-05 DU -5.9076e-05 0.00530941 DUDX -102.931 -70.3029 28.5056 PRESSURE: 3899 -4396.1 -53.6326 -61.9778 -53.6326 -4353.65 3.18231 -61.9778 3.18231 -3897.03 GPRESSURE: 3899 -4388.08 -57.9608 -60.6538 -54.4546 -4351.2 3.23016 -63.8053 4.53547 -3887.82 ENERGY: 3899 2611.0373 3616.8001 5538.0506 9.1185 -91397.1437 2472.1317 0.0000 0.0000 0.0000 -77150.0055 0.0000 -77150.0055 -77150.0055 0.0000 -4215.5919 -4209.0343 329585.6008 -4215.5919 -4209.0343 LINE MINIMIZER BRACKET: DX 6.31307e-06 3.15183e-05 DU -0.00021976 0.00552917 DUDX -70.3029 -53.8038 28.5056 PRESSURE: 3900 -4396.12 -53.6279 -61.9898 -53.6279 -4353.69 3.17688 -61.9898 3.17688 -3897.07 GPRESSURE: 3900 -4388.09 -57.9583 -60.6623 -54.4511 -4351.23 3.22741 -63.8162 4.53509 -3887.84 TIMING: 3900 CPU: 38.4333, 0.00955522/step Wall: 38.4333, 0.00955524/step, 0.000265423 hours remaining, 3658.347656 MB of memory 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 2611.0427 3616.7992 5538.0508 9.1187 -91397.1551 2472.1367 0.0000 0.0000 0.0000 -77150.0069 0.0000 -77150.0069 -77150.0069 0.0000 -4215.6258 -4209.0506 329585.6008 -4215.6258 -4209.0506 LINE MINIMIZER BRACKET: DX 3.6989e-06 2.78194e-05 DU -0.00137826 0.00690743 DUDX -53.8038 -44.1414 28.5056 PRESSURE: 3901 -4396.13 -53.6286 -62.0013 -53.6286 -4353.73 3.17205 -62.0013 3.17205 -3897.1 GPRESSURE: 3901 -4388.09 -57.9608 -60.671 -54.4527 -4351.25 3.22462 -63.8269 4.53402 -3887.84 ENERGY: 3901 2611.0469 3616.7985 5538.0509 9.1188 -91397.1635 2472.1405 0.0000 0.0000 0.0000 -77150.0079 0.0000 -77150.0079 -77150.0079 0.0000 -4215.6512 -4209.0626 329585.6008 -4215.6512 -4209.0626 LINE MINIMIZER BRACKET: DX 2.78194e-06 2.50375e-05 DU -0.000940091 0.00784752 DUDX -44.1414 -36.8778 28.5056 PRESSURE: 3902 -4396.14 -53.6219 -62.0136 -53.6219 -4353.75 3.16878 -62.0136 3.16878 -3897.13 GPRESSURE: 3902 -4388.09 -57.9557 -60.681 -54.4469 -4351.27 3.22317 -63.8384 4.53418 -3887.85 ENERGY: 3902 2611.0506 3616.7979 5538.0511 9.1189 -91397.1689 2472.1439 0.0000 0.0000 0.0000 -77150.0065 0.0000 -77150.0065 -77150.0065 0.0000 -4215.6716 -4209.0710 329585.6008 -4215.6716 -4209.0710 LINE MINIMIZER BRACKET: DX 2.78194e-06 2.50375e-06 DU -0.000940091 0.00133645 DUDX -44.1414 -36.8778 -30.3342 PRESSURE: 3903 -4396.13 -53.6286 -62.0013 -53.6286 -4353.73 3.17205 -62.0013 3.17205 -3897.1 GPRESSURE: 3903 -4388.09 -57.9608 -60.6711 -54.4527 -4351.25 3.22462 -63.8269 4.53402 -3887.84 ENERGY: 3903 2611.0469 3616.7985 5538.0509 9.1188 -91397.1635 2472.1405 0.0000 0.0000 0.0000 -77150.0079 0.0000 -77150.0079 -77150.0079 0.0000 -4215.6512 -4209.0626 329585.6008 -4215.6512 -4209.0626 LINE MINIMIZER REDUCING GRADIENT FROM 3100.91 TO 3.10091 PRESSURE: 3904 -4395.95 -51.9375 -61.0389 -51.9375 -4352.22 1.47816 -61.0389 1.47816 -3893.1 GPRESSURE: 3904 -4388.79 -55.7791 -60.0996 -52.1453 -4349.67 2.0751 -63.036 3.84088 -3884.57 ENERGY: 3904 2610.5849 3616.6375 5538.0572 9.1480 -91398.3366 2472.6989 0.0000 0.0000 0.0000 -77151.2101 0.0000 -77151.2101 -77151.2101 0.0000 -4213.7576 -4207.6766 329585.6008 -4213.7576 -4207.6766 PRESSURE: 3905 -4396.05 -50.2791 -60.0949 -50.2791 -4350.98 -0.222233 -60.0949 -0.222233 -3889.26 GPRESSURE: 3905 -4389.51 -53.6366 -59.5367 -49.8766 -4348.1 0.914911 -62.2552 3.12632 -3881.22 ENERGY: 3905 2610.5692 3616.6234 5538.0708 9.1863 -91399.4769 2473.2944 0.0000 0.0000 0.0000 -77151.7328 0.0000 -77151.7328 -77151.7328 0.0000 -4212.0976 -4206.2771 329585.6008 -4212.0976 -4206.2771 PRESSURE: 3906 -4397.12 -46.8451 -58.2236 -46.8451 -4349.19 -3.53967 -58.2236 -3.53967 -3882.29 GPRESSURE: 3906 -4391.05 -49.2548 -58.3978 -45.2334 -4344.92 -1.34666 -60.673 1.75596 -3874.54 ENERGY: 3906 2611.8773 3617.0362 5538.1199 9.2900 -91401.7074 2474.5965 0.0000 0.0000 0.0000 -77150.7875 0.0000 -77150.7875 -77150.7875 0.0000 -4209.5360 -4203.5047 329585.6008 -4209.5360 -4203.5047 LINE MINIMIZER BRACKET: DX 0.000479726 0.000959452 DU -0.522711 0.945325 DUDX -1762.7 -424.288 2253.83 PRESSURE: 3907 -4396.18 -49.7735 -59.8121 -49.7735 -4350.68 -0.719634 -59.8121 -0.719634 -3888.14 GPRESSURE: 3907 -4389.78 -52.9877 -59.3672 -49.187 -4347.65 0.577466 -62.0187 2.92401 -3880.2 ENERGY: 3907 2610.6519 3616.6480 5538.0763 9.1996 -91399.8340 2473.4809 0.0000 0.0000 0.0000 -77151.7773 0.0000 -77151.7773 -77151.7773 0.0000 -4211.6675 -4205.8781 329585.6008 -4211.6675 -4205.8781 LINE MINIMIZER BRACKET: DX 0.000144401 0.000815052 DU -0.0445358 0.989861 DUDX -424.288 -21.3182 2253.83 PRESSURE: 3908 -4396.23 -49.4796 -59.6534 -49.4796 -4350.47 -0.992181 -59.6534 -0.992181 -3887.51 GPRESSURE: 3908 -4389.9 -52.612 -59.2724 -48.7899 -4347.35 0.39455 -61.8847 2.81814 -3879.62 ENERGY: 3908 2610.7164 3616.6677 5538.0797 9.2075 -91400.0094 2473.5876 0.0000 0.0000 0.0000 -77151.7505 0.0000 -77151.7505 -77151.7505 0.0000 -4211.4050 -4205.6231 329585.6008 -4211.4050 -4205.6231 LINE MINIMIZER BRACKET: DX 0.000144401 8.15052e-05 DU -0.0445358 0.0268576 DUDX -424.288 -21.3182 206.126 PRESSURE: 3909 -4396.19 -49.7455 -59.7992 -49.7455 -4350.66 -0.745427 -59.7992 -0.745427 -3888.08 GPRESSURE: 3909 -4389.79 -52.9515 -59.3611 -49.1485 -4347.62 0.560321 -62.0084 2.91483 -3880.15 ENERGY: 3909 2610.6578 3616.6498 5538.0766 9.2004 -91399.8540 2473.4915 0.0000 0.0000 0.0000 -77151.7779 0.0000 -77151.7779 -77151.7779 0.0000 -4211.6438 -4205.8557 329585.6008 -4211.6438 -4205.8557 LINE MINIMIZER BRACKET: DX 8.15052e-06 7.33547e-05 DU -0.000566671 0.0274242 DUDX -21.3182 1.41408 206.126 LINE MINIMIZER REDUCING GRADIENT FROM 2947.89 TO 2.94789 PRESSURE: 3910 -4394.6 -51.1416 -59.0083 -51.1416 -4350.69 -0.178706 -59.0083 -0.178706 -3881.1 GPRESSURE: 3910 -4389.56 -53.6989 -58.9641 -50.3981 -4346.71 1.09917 -61.201 3.54941 -3877.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 2610.0428 3616.8626 5538.0330 9.2023 -91400.9254 2473.9230 0.0000 0.0000 0.0000 -77152.8617 0.0000 -77152.8617 -77152.8617 0.0000 -4208.7986 -4204.5895 329585.6008 -4208.7986 -4204.5895 PRESSURE: 3911 -4393.41 -52.5428 -58.1638 -52.5428 -4351 0.376513 -58.1638 0.376513 -3874.46 GPRESSURE: 3911 -4389.49 -54.462 -58.5081 -51.6658 -4345.85 1.61481 -60.3325 4.16191 -3874.96 ENERGY: 3911 2609.7802 3617.2003 5537.9948 9.2092 -91402.0758 2474.3869 0.0000 0.0000 0.0000 -77153.5043 0.0000 -77153.5043 -77153.5043 0.0000 -4206.2914 -4203.4303 329585.6008 -4206.2914 -4203.4303 PRESSURE: 3912 -4391.85 -55.3155 -56.5925 -55.3155 -4352.48 1.5444 -56.5925 1.5444 -3861.82 GPRESSURE: 3912 -4389.45 -55.9905 -57.6795 -54.2053 -4344.27 2.66336 -58.6796 5.40079 -3869.86 ENERGY: 3912 2610.3129 3618.2508 5537.9347 9.2379 -91404.4096 2475.4120 0.0000 0.0000 0.0000 -77153.2613 0.0000 -77153.2613 -77153.2613 0.0000 -4202.0521 -4201.1897 329585.6008 -4202.0521 -4201.1897 LINE MINIMIZER BRACKET: DX 0.00047758 0.000955161 DU -0.642633 0.243059 DUDX -1874.56 -800.873 1348.22 PRESSURE: 3913 -4392.75 -53.6208 -57.577 -53.6208 -4351.5 0.794461 -57.577 0.794461 -3869.59 GPRESSURE: 3913 -4389.52 -55.0641 -58.2089 -52.6501 -4345.29 1.9954 -59.7216 4.61275 -3873.06 ENERGY: 3913 2609.8162 3617.5400 5537.9695 9.2178 -91403.0017 2474.7606 0.0000 0.0000 0.0000 -77153.6976 0.0000 -77153.6976 -77153.6976 0.0000 -4204.6146 -4202.6221 329585.6008 -4204.6146 -4202.6221 LINE MINIMIZER BRACKET: DX 0.000362424 0.000592737 DU -0.193271 0.43633 DUDX -800.873 14.1797 1348.22 PRESSURE: 3914 -4392.83 -53.5182 -57.6362 -53.5182 -4351.46 0.748619 -57.6362 0.748619 -3870.08 GPRESSURE: 3914 -4389.53 -55.0089 -58.239 -52.5568 -4345.36 1.9532 -59.7827 4.56411 -3873.26 ENERGY: 3914 2609.8035 3617.5028 5537.9719 9.2168 -91402.9200 2474.7224 0.0000 0.0000 0.0000 -77153.7026 0.0000 -77153.7026 -77153.7026 0.0000 -4204.7887 -4202.7152 329585.6008 -4204.7887 -4202.7152 LINE MINIMIZER BRACKET: DX 0.000326181 3.62424e-05 DU -0.198319 0.00504762 DUDX -800.873 -67.328 14.1797 PRESSURE: 3915 -4392.82 -53.534 -57.6269 -53.534 -4351.46 0.755584 -57.6269 0.755584 -3870.01 GPRESSURE: 3915 -4389.52 -55.0167 -58.2343 -52.5712 -4345.35 1.95944 -59.773 4.57204 -3873.23 ENERGY: 3915 2609.8054 3617.5088 5537.9715 9.2169 -91402.9347 2474.7286 0.0000 0.0000 0.0000 -77153.7035 0.0000 -77153.7035 -77153.7035 0.0000 -4204.7619 -4202.7016 329585.6008 -4204.7619 -4202.7016 LINE MINIMIZER BRACKET: DX 5.90538e-06 3.0337e-05 DU -0.000832024 0.00587965 DUDX -67.328 -54.0415 14.1797 PRESSURE: 3916 -4392.8 -53.5463 -57.6217 -53.5463 -4351.47 0.760375 -57.6217 0.760375 -3869.96 GPRESSURE: 3916 -4389.52 -55.0249 -58.2317 -52.5827 -4345.34 1.96383 -59.7678 4.57684 -3873.21 ENERGY: 3916 2609.8065 3617.5122 5537.9713 9.2170 -91402.9387 2474.7321 0.0000 0.0000 0.0000 -77153.6996 0.0000 -77153.6996 -77153.6996 0.0000 -4204.7418 -4202.6890 329585.6008 -4204.7418 -4202.6890 LINE MINIMIZER BRACKET: DX 5.90538e-06 3.30732e-06 DU -0.000832024 0.00391831 DUDX -67.328 -54.0415 -46.5889 PRESSURE: 3917 -4392.82 -53.534 -57.6269 -53.534 -4351.46 0.755584 -57.6269 0.755584 -3870.01 GPRESSURE: 3917 -4389.52 -55.0167 -58.2343 -52.5712 -4345.35 1.95945 -59.773 4.57203 -3873.23 ENERGY: 3917 2609.8054 3617.5088 5537.9715 9.2169 -91402.9347 2474.7286 0.0000 0.0000 0.0000 -77153.7035 0.0000 -77153.7035 -77153.7035 0.0000 -4204.7619 -4202.7016 329585.6008 -4204.7619 -4202.7016 LINE MINIMIZER REDUCING GRADIENT FROM 3045.75 TO 3.04575 PRESSURE: 3918 -4388.94 -52.4662 -58.903 -52.4662 -4349.65 1.05485 -58.903 1.05485 -3872.01 GPRESSURE: 3918 -4386.89 -54.1026 -59.3619 -51.6413 -4343.29 1.96006 -60.4939 4.2751 -3874.61 ENERGY: 3918 2609.5622 3617.7562 5537.9109 9.2011 -91404.4952 2475.2188 0.0000 0.0000 0.0000 -77154.8460 0.0000 -77154.8460 -77154.8460 0.0000 -4203.5352 -4201.5989 329585.6008 -4203.5352 -4201.5989 PRESSURE: 3919 -4385.2 -51.4171 -60.2068 -51.4171 -4348.05 1.333 -60.2068 1.333 -3874.27 GPRESSURE: 3919 -4384.16 -53.2191 -60.5081 -50.7398 -4341.21 1.92471 -61.2269 3.94196 -3876.03 ENERGY: 3919 2609.6354 3618.1299 5537.8569 9.1926 -91406.0185 2475.7380 0.0000 0.0000 0.0000 -77155.4657 0.0000 -77155.4657 -77155.4657 0.0000 -4202.5064 -4200.4646 329585.6008 -4202.5064 -4200.4646 PRESSURE: 3920 -4378.47 -49.2432 -62.748 -49.2432 -4345.68 1.90557 -62.748 1.90557 -3879.62 GPRESSURE: 3920 -4378.73 -51.412 -62.696 -48.8792 -4337.18 1.83471 -62.5823 3.24338 -3879.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 2610.7322 3619.2566 5537.7690 9.1977 -91409.1372 2476.8632 0.0000 0.0000 0.0000 -77155.3185 0.0000 -77155.3185 -77155.3185 0.0000 -4201.2570 -4198.3176 329585.6008 -4201.2570 -4198.3176 LINE MINIMIZER BRACKET: DX 0.000460715 0.000921429 DU -0.61966 0.147146 DUDX -2010.5 -974.5 1100.49 PRESSURE: 3921 -4382.18 -50.4986 -61.282 -50.4986 -4346.87 1.58313 -61.282 1.58313 -3876.45 GPRESSURE: 3921 -4381.82 -52.4522 -61.4384 -49.9526 -4339.44 1.89519 -61.7994 3.65339 -3877.31 ENERGY: 3921 2609.9513 3618.5520 5537.8159 9.1912 -91407.3447 2476.2071 0.0000 0.0000 0.0000 -77155.6273 0.0000 -77155.6273 -77155.6273 0.0000 -4201.8355 -4199.5203 329585.6008 -4201.8355 -4199.5203 LINE MINIMIZER BRACKET: DX 0.000395846 0.000525583 DU -0.161624 0.30877 DUDX -974.5 -83.854 1100.49 PRESSURE: 3922 -4381.8 -50.3706 -61.423 -50.3706 -4346.75 1.62009 -61.423 1.62009 -3876.77 GPRESSURE: 3922 -4381.51 -52.3452 -61.5591 -49.8428 -4339.22 1.89576 -61.873 3.61797 -3877.5 ENERGY: 3922 2610.0108 3618.6150 5537.8108 9.1914 -91407.5322 2476.2711 0.0000 0.0000 0.0000 -77155.6332 0.0000 -77155.6332 -77155.6332 0.0000 -4201.7732 -4199.4093 329585.6008 -4201.7732 -4199.4093 LINE MINIMIZER BRACKET: DX 5.25583e-05 0.000473025 DU -0.00584051 0.314611 DUDX -83.854 34.5261 1100.49 PRESSURE: 3923 -4381.84 -50.3853 -61.4081 -50.3853 -4346.76 1.61855 -61.4081 1.61855 -3876.73 GPRESSURE: 3923 -4381.54 -52.3573 -61.547 -49.8554 -4339.24 1.89866 -61.8662 3.62519 -3877.47 ENERGY: 3923 2610.0035 3618.6075 5537.8114 9.1914 -91407.5051 2476.2635 0.0000 0.0000 0.0000 -77155.6280 0.0000 -77155.6280 -77155.6280 0.0000 -4201.7747 -4199.4169 329585.6008 -4201.7747 -4199.4169 LINE MINIMIZER BRACKET: DX 6.22941e-06 0.000473025 DU -0.00518035 0.314611 DUDX 20.5025 34.5261 1100.49 PRESSURE: 3924 -4381.8 -50.3706 -61.423 -50.3706 -4346.75 1.62009 -61.423 1.62009 -3876.77 GPRESSURE: 3924 -4381.51 -52.3452 -61.5591 -49.8427 -4339.22 1.89576 -61.873 3.61797 -3877.5 ENERGY: 3924 2610.0108 3618.6150 5537.8108 9.1914 -91407.5322 2476.2711 0.0000 0.0000 0.0000 -77155.6332 0.0000 -77155.6332 -77155.6332 0.0000 -4201.7732 -4199.4093 329585.6008 -4201.7732 -4199.4093 LINE MINIMIZER REDUCING GRADIENT FROM 3368.34 TO 3.36834 PRESSURE: 3925 -4381.15 -50.8065 -61.5351 -50.8065 -4344.57 1.7214 -61.5351 1.7214 -3869.57 GPRESSURE: 3925 -4382.74 -52.0054 -61.461 -50.0303 -4338.66 2.28287 -61.4599 3.88622 -3871.38 ENERGY: 3925 2610.0129 3618.8377 5537.7051 9.1851 -91409.0686 2476.5765 0.0000 0.0000 0.0000 -77156.7512 0.0000 -77156.7512 -77156.7512 0.0000 -4198.4314 -4197.5943 329585.6008 -4198.4314 -4197.5943 PRESSURE: 3926 -4380.92 -51.2451 -61.6475 -51.2451 -4342.75 1.83733 -61.6475 1.83733 -3862.67 GPRESSURE: 3926 -4384.15 -51.685 -61.3464 -50.2358 -4338.19 2.66602 -61.0277 4.14958 -3865.32 ENERGY: 3926 2610.4104 3619.1974 5537.6084 9.1865 -91410.6714 2476.9105 0.0000 0.0000 0.0000 -77157.3582 0.0000 -77157.3582 -77157.3582 0.0000 -4195.4436 -4195.8839 329585.6008 -4195.4436 -4195.8839 PRESSURE: 3927 -4381.28 -52.0561 -61.9211 -52.0561 -4339.82 2.11023 -61.9211 2.11023 -3849.81 GPRESSURE: 3927 -4387.03 -51.0153 -61.1265 -50.6313 -4337.2 3.425 -60.1614 4.66857 -3853.41 ENERGY: 3927 2612.3943 3620.3267 5537.4418 9.2122 -91413.8811 2477.6647 0.0000 0.0000 0.0000 -77156.8413 0.0000 -77156.8413 -77156.8413 0.0000 -4190.3015 -4192.5465 329585.6008 -4190.3015 -4192.5465 LINE MINIMIZER BRACKET: DX 0.000422879 0.000845758 DU -0.606935 0.516869 DUDX -2029.67 -690.241 1993.61 PRESSURE: 3928 -4380.94 -51.4887 -61.7319 -51.4887 -4341.89 1.89044 -61.7319 1.89044 -3859.09 GPRESSURE: 3928 -4384.94 -51.5301 -61.3079 -50.3657 -4337.95 2.85511 -60.816 4.27852 -3862.09 ENERGY: 3928 2610.7820 3619.4437 5537.5608 9.1904 -91411.5242 2477.0992 0.0000 0.0000 0.0000 -77157.4482 0.0000 -77157.4482 -77157.4482 0.0000 -4193.9741 -4194.9920 329585.6008 -4193.9741 -4194.9920 LINE MINIMIZER BRACKET: DX 0.000224293 0.000621465 DU -0.090041 0.60691 DUDX -690.241 20.7155 1993.61 PRESSURE: 3929 -4380.94 -51.4622 -61.7224 -51.4622 -4341.98 1.88538 -61.7224 1.88538 -3859.46 GPRESSURE: 3929 -4384.87 -51.5441 -61.3116 -50.3506 -4337.98 2.83659 -60.8353 4.26593 -3862.42 ENERGY: 3929 2610.7398 3619.4173 5537.5654 9.1899 -91411.4472 2477.0800 0.0000 0.0000 0.0000 -77157.4548 0.0000 -77157.4548 -77157.4548 0.0000 -4194.1272 -4195.0904 329585.6008 -4194.1272 -4195.0904 LINE MINIMIZER BRACKET: DX 0.000201864 2.24293e-05 DU -0.0965788 0.00653773 DUDX -690.241 -50.3868 20.7155 PRESSURE: 3930 -4380.94 -51.4649 -61.7239 -51.4649 -4341.97 1.88828 -61.7239 1.88828 -3859.42 GPRESSURE: 3930 -4384.87 -51.5428 -61.3119 -50.3523 -4337.98 2.84087 -60.834 4.26948 -3862.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 2610.7440 3619.4199 5537.5649 9.1899 -91411.4540 2477.0819 0.0000 0.0000 0.0000 -77157.4533 0.0000 -77157.4533 -77157.4533 0.0000 -4194.1109 -4195.0796 329585.6008 -4194.1109 -4195.0796 LINE MINIMIZER BRACKET: DX 0.000201864 2.24293e-06 DU -0.0965788 0.00140261 DUDX -690.241 -50.3868 -43.2777 PRESSURE: 3931 -4380.94 -51.4622 -61.7224 -51.4622 -4341.98 1.88538 -61.7224 1.88538 -3859.46 GPRESSURE: 3931 -4384.87 -51.5441 -61.3116 -50.3506 -4337.98 2.8366 -60.8352 4.26593 -3862.42 ENERGY: 3931 2610.7398 3619.4173 5537.5654 9.1899 -91411.4472 2477.0800 0.0000 0.0000 0.0000 -77157.4547 0.0000 -77157.4547 -77157.4547 0.0000 -4194.1272 -4195.0904 329585.6008 -4194.1272 -4195.0904 LINE MINIMIZER REDUCING GRADIENT FROM 3492.31 TO 3.49231 PRESSURE: 3932 -4379.63 -52.2576 -62.1657 -52.2576 -4341.46 1.77461 -62.1657 1.77461 -3862.77 GPRESSURE: 3932 -4385.07 -51.3997 -61.8071 -50.9345 -4339.75 3.42352 -60.8501 4.49831 -3866.53 ENERGY: 3932 2610.0060 3619.5464 5537.4224 9.1992 -91412.4446 2477.6230 0.0000 0.0000 0.0000 -77158.6476 0.0000 -77158.6476 -77158.6476 0.0000 -4194.6211 -4197.1182 329585.6008 -4194.6211 -4197.1182 PRESSURE: 3933 -4378.6 -53.0089 -62.5763 -53.0089 -4341.19 1.67433 -62.5763 1.67433 -3866.28 GPRESSURE: 3933 -4385.3 -51.2315 -62.2499 -51.4863 -4341.51 4.00492 -60.8122 4.72065 -3870.58 ENERGY: 3933 2609.6699 3619.8005 5537.2876 9.2153 -91413.4106 2478.1947 0.0000 0.0000 0.0000 -77159.2427 0.0000 -77159.2427 -77159.2427 0.0000 -4195.3574 -4199.1322 329585.6008 -4195.3574 -4199.1322 PRESSURE: 3934 -4377.39 -54.5982 -63.5282 -54.5982 -4341.57 1.49054 -63.5282 1.49054 -3874.17 GPRESSURE: 3934 -4385.81 -51.022 -63.2239 -52.7164 -4345.16 5.13169 -60.8154 5.12563 -3878.84 ENERGY: 3934 2610.1933 3620.6837 5537.0423 9.2683 -91415.3809 2479.4253 0.0000 0.0000 0.0000 -77158.7680 0.0000 -77158.7680 -77158.7680 0.0000 -4197.7123 -4203.2690 329585.6008 -4197.7123 -4203.2690 LINE MINIMIZER BRACKET: DX 0.000414279 0.000828557 DU -0.595036 0.474614 DUDX -2153.26 -812.427 1877.72 PRESSURE: 3935 -4378.13 -53.4719 -62.8297 -53.4719 -4341.17 1.63816 -62.8297 1.63816 -3868.49 GPRESSURE: 3935 -4385.44 -51.1621 -62.5153 -51.837 -4342.55 4.35976 -60.7955 4.86575 -3873 ENERGY: 3935 2609.6581 3620.0076 5537.2123 9.2280 -91413.9836 2478.5434 0.0000 0.0000 0.0000 -77159.3342 0.0000 -77159.3342 -77159.3342 0.0000 -4195.9267 -4200.3305 329585.6008 -4195.9267 -4200.3305 LINE MINIMIZER BRACKET: DX 0.000242968 0.000585589 DU -0.0915335 0.566148 DUDX -812.427 -24.8837 1877.72 PRESSURE: 3936 -4378 -53.5855 -62.9175 -53.5855 -4341.13 1.63142 -62.9175 1.63142 -3869.02 GPRESSURE: 3936 -4385.45 -51.1464 -62.6063 -51.926 -4342.76 4.44739 -60.8177 4.90276 -3873.57 ENERGY: 3936 2609.6757 3620.0640 5537.1945 9.2314 -91414.0990 2478.6290 0.0000 0.0000 0.0000 -77159.3044 0.0000 -77159.3044 -77159.3044 0.0000 -4196.0518 -4200.5947 329585.6008 -4196.0518 -4200.5947 LINE MINIMIZER BRACKET: DX 0.000242968 5.85589e-05 DU -0.0915335 0.0297494 DUDX -812.427 -24.8837 165.122 PRESSURE: 3937 -4378.12 -53.4835 -62.8406 -53.4835 -4341.16 1.63862 -62.8406 1.63862 -3868.53 GPRESSURE: 3937 -4385.45 -51.1609 -62.5266 -51.8463 -4342.57 4.36965 -60.8001 4.87065 -3873.05 ENERGY: 3937 2609.6595 3620.0131 5537.2105 9.2283 -91413.9952 2478.5520 0.0000 0.0000 0.0000 -77159.3318 0.0000 -77159.3318 -77159.3318 0.0000 -4195.9391 -4200.3570 329585.6008 -4195.9391 -4200.3570 LINE MINIMIZER BRACKET: DX 0.000242968 5.85589e-06 DU -0.0915335 0.00239049 DUDX -812.427 -24.8837 -5.88484 PRESSURE: 3938 -4378.13 -53.4719 -62.8297 -53.4719 -4341.17 1.63816 -62.8297 1.63816 -3868.49 GPRESSURE: 3938 -4385.44 -51.1621 -62.5153 -51.837 -4342.55 4.35977 -60.7955 4.86576 -3873 ENERGY: 3938 2609.6581 3620.0076 5537.2123 9.2280 -91413.9836 2478.5434 0.0000 0.0000 0.0000 -77159.3342 0.0000 -77159.3342 -77159.3342 0.0000 -4195.9267 -4200.3305 329585.6008 -4195.9267 -4200.3305 LINE MINIMIZER REDUCING GRADIENT FROM 2842.93 TO 2.84293 PRESSURE: 3939 -4378.76 -53.1355 -63.204 -53.1355 -4342.85 1.55217 -63.204 1.55217 -3870.12 GPRESSURE: 3939 -4385 -51.1348 -63.1379 -52.2212 -4344.51 4.18963 -61.6391 4.42168 -3873.99 ENERGY: 3939 2609.6270 3619.5100 5537.1378 9.1989 -91414.8963 2479.0816 0.0000 0.0000 0.0000 -77160.3411 0.0000 -77160.3411 -77160.3411 0.0000 -4197.2451 -4201.1668 329585.6008 -4197.2451 -4201.1668 PRESSURE: 3940 -4379.7 -52.7944 -63.5427 -52.7944 -4344.9 1.52063 -63.5427 1.52063 -3872.08 GPRESSURE: 3940 -4384.64 -51.119 -63.7082 -52.6121 -4346.6 4.05179 -62.4291 4.01015 -3875.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 2609.8947 3619.1156 5537.0684 9.1756 -91415.8959 2479.6425 0.0000 0.0000 0.0000 -77160.9990 0.0000 -77160.9990 -77160.9990 0.0000 -4198.8901 -4202.1204 329585.6008 -4198.8901 -4202.1204 PRESSURE: 3941 -4382.26 -51.9267 -64.2621 -51.9267 -4349.64 1.48842 -64.2621 1.48842 -3876.36 GPRESSURE: 3941 -4383.97 -50.9499 -64.8504 -53.2544 -4350.8 3.75126 -63.9972 3.16316 -3877.14 ENERGY: 3941 2611.3285 3618.6369 5536.9450 9.1459 -91417.8072 2480.8340 0.0000 0.0000 0.0000 -77160.9169 0.0000 -77160.9169 -77160.9169 0.0000 -4202.7509 -4203.9701 329585.6008 -4202.7509 -4203.9701 LINE MINIMIZER BRACKET: DX 0.000446497 0.000892994 DU -0.657897 0.0821418 DUDX -1885.93 -927.593 995.62 PRESSURE: 3942 -4380.76 -52.4167 -63.8594 -52.4167 -4346.86 1.49429 -63.8594 1.49429 -3873.89 GPRESSURE: 3942 -4384.34 -51.0507 -64.2291 -52.9139 -4348.42 3.91422 -63.14 3.62289 -3876 ENERGY: 3942 2610.3982 3618.8466 5537.0097 9.1593 -91416.7370 2480.1730 0.0000 0.0000 0.0000 -77161.1502 0.0000 -77161.1502 -77161.1502 0.0000 -4200.5018 -4202.9214 329585.6008 -4200.5018 -4202.9214 LINE MINIMIZER BRACKET: DX 0.000406215 0.000486779 DU -0.151199 0.233341 DUDX -927.593 -53.9635 995.62 PRESSURE: 3943 -4380.9 -52.3633 -63.9011 -52.3633 -4347.11 1.48707 -63.9011 1.48707 -3874.11 GPRESSURE: 3943 -4384.31 -51.035 -64.2943 -52.943 -4348.65 3.89265 -63.229 3.57195 -3876.1 ENERGY: 3943 2610.4752 3618.8201 5537.0030 9.1576 -91416.8395 2480.2378 0.0000 0.0000 0.0000 -77161.1457 0.0000 -77161.1457 -77161.1457 0.0000 -4200.7092 -4203.0205 329585.6008 -4200.7092 -4203.0205 LINE MINIMIZER BRACKET: DX 0.000406215 4.86779e-05 DU -0.151199 0.00453222 DUDX -927.593 -53.9635 50.8632 PRESSURE: 3944 -4380.78 -52.4061 -63.8643 -52.4061 -4346.91 1.49726 -63.8643 1.49726 -3873.94 GPRESSURE: 3944 -4384.33 -51.0473 -64.2384 -52.9183 -4348.47 3.91439 -63.1534 3.61806 -3876.02 ENERGY: 3944 2610.4121 3618.8417 5537.0085 9.1590 -91416.7585 2480.1848 0.0000 0.0000 0.0000 -77161.1524 0.0000 -77161.1524 -77161.1524 0.0000 -4200.5427 -4202.9427 329585.6008 -4200.5427 -4202.9427 LINE MINIMIZER BRACKET: DX 8.93057e-06 3.97474e-05 DU -0.00220257 0.00673479 DUDX -53.9635 -34.7266 50.8632 PRESSURE: 3945 -4380.8 -52.3975 -63.869 -52.3975 -4346.93 1.49749 -63.869 1.49749 -3873.96 GPRESSURE: 3945 -4384.34 -51.0421 -64.245 -52.9165 -4348.49 3.91369 -63.1619 3.61451 -3876.03 ENERGY: 3945 2610.4183 3618.8395 5537.0080 9.1588 -91416.7693 2480.1901 0.0000 0.0000 0.0000 -77161.1546 0.0000 -77161.1546 -77161.1546 0.0000 -4200.5625 -4202.9535 329585.6008 -4200.5625 -4202.9535 LINE MINIMIZER BRACKET: DX 3.97474e-06 3.57726e-05 DU -0.00219477 0.00892956 DUDX -34.7266 -26.1649 50.8632 PRESSURE: 3946 -4380.81 -52.3931 -63.871 -52.3931 -4346.95 1.49773 -63.871 1.49773 -3873.97 GPRESSURE: 3946 -4384.34 -51.0404 -64.2485 -52.9182 -4348.5 3.91312 -63.1674 3.61152 -3876.04 ENERGY: 3946 2610.4239 3618.8375 5537.0075 9.1587 -91416.7766 2480.1949 0.0000 0.0000 0.0000 -77161.1541 0.0000 -77161.1541 -77161.1541 0.0000 -4200.5774 -4202.9604 329585.6008 -4200.5774 -4202.9604 LINE MINIMIZER BRACKET: DX 3.97474e-06 3.57726e-06 DU -0.00219477 0.000498137 DUDX -34.7266 -26.1649 -18.4639 PRESSURE: 3947 -4380.8 -52.3975 -63.869 -52.3975 -4346.93 1.49749 -63.869 1.49749 -3873.96 GPRESSURE: 3947 -4384.34 -51.0421 -64.245 -52.9165 -4348.49 3.91369 -63.1619 3.61451 -3876.03 ENERGY: 3947 2610.4183 3618.8395 5537.0080 9.1588 -91416.7693 2480.1901 0.0000 0.0000 0.0000 -77161.1546 0.0000 -77161.1546 -77161.1546 0.0000 -4200.5625 -4202.9535 329585.6008 -4200.5625 -4202.9535 LINE MINIMIZER REDUCING GRADIENT FROM 3186.87 TO 3.18687 PRESSURE: 3948 -4383.82 -51.8822 -64.2053 -51.8822 -4348.48 1.99391 -64.2053 1.99391 -3874.73 GPRESSURE: 3948 -4384.83 -51.0655 -64.4388 -53.3574 -4348.14 4.15274 -63.7294 3.83107 -3874.33 ENERGY: 3948 2610.5680 3618.4945 5537.0076 9.1411 -91418.0177 2480.5834 0.0000 0.0000 0.0000 -77162.2230 0.0000 -77162.2230 -77162.2230 0.0000 -4202.3433 -4202.4322 329585.6008 -4202.3433 -4202.4322 PRESSURE: 3949 -4387.18 -51.352 -64.5771 -51.352 -4350.25 2.50397 -64.5771 2.50397 -3875.77 GPRESSURE: 3949 -4385.44 -51.0877 -64.6592 -53.7959 -4347.77 4.38633 -64.3103 4.04312 -3872.68 ENERGY: 3949 2611.0423 3618.2556 5537.0117 9.1297 -91419.2951 2481.0005 0.0000 0.0000 0.0000 -77162.8553 0.0000 -77162.8553 -77162.8553 0.0000 -4204.4007 -4201.9620 329585.6008 -4204.4007 -4201.9620 PRESSURE: 3950 -4394.76 -50.275 -65.2641 -50.275 -4354.55 3.56002 -65.2641 3.56002 -3878.7 GPRESSURE: 3950 -4386.81 -51.1653 -65.0036 -54.7031 -4347.09 4.84102 -65.3697 4.44661 -3869.61 TIMING: 3950 CPU: 38.9096, 0.0095254/step Wall: 38.9096, 0.00952538/step, 0.000132297 hours remaining, 3658.347656 MB of memory 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 2612.9670 3618.0956 5537.0334 9.1259 -91421.9290 2481.9079 0.0000 0.0000 0.0000 -77162.7992 0.0000 -77162.7992 -77162.7992 0.0000 -4209.3364 -4201.1705 329585.6008 -4209.3364 -4201.1705 LINE MINIMIZER BRACKET: DX 0.000409907 0.000819814 DU -0.632289 0.0560755 DUDX -2074.42 -959.478 1281.42 PRESSURE: 3951 -4390.6 -50.8343 -64.8959 -50.8343 -4352.12 2.99817 -64.8959 2.99817 -3877.01 GPRESSURE: 3951 -4386.08 -51.1004 -64.8243 -54.1993 -4347.44 4.60894 -64.8135 4.24146 -3871.22 ENERGY: 3951 2611.7783 3618.1281 5537.0196 9.1248 -91420.5192 2481.4118 0.0000 0.0000 0.0000 -77163.0566 0.0000 -77163.0566 -77163.0566 0.0000 -4206.5775 -4201.5779 329585.6008 -4206.5775 -4201.5779 LINE MINIMIZER BRACKET: DX 0.00038263 0.000437185 DU -0.201356 0.257431 DUDX -959.478 84.4779 1281.42 PRESSURE: 3952 -4390.25 -50.8948 -64.868 -50.8948 -4351.94 2.94656 -64.868 2.94656 -3876.89 GPRESSURE: 3952 -4386.01 -51.1075 -64.8129 -54.1677 -4347.49 4.58441 -64.7678 4.21969 -3871.38 ENERGY: 3952 2611.6919 3618.1367 5537.0186 9.1250 -91420.4066 2481.3697 0.0000 0.0000 0.0000 -77163.0646 0.0000 -77163.0646 -77163.0646 0.0000 -4206.3618 -4201.6271 329585.6008 -4206.3618 -4201.6271 LINE MINIMIZER BRACKET: DX 0.000344367 3.8263e-05 DU -0.209325 0.0079695 DUDX -959.478 -20.0643 84.4779 PRESSURE: 3953 -4390.29 -50.887 -64.8727 -50.887 -4351.95 2.95188 -64.8727 2.95188 -3876.91 GPRESSURE: 3953 -4386.02 -51.105 -64.8161 -54.1692 -4347.48 4.58696 -64.7745 4.22182 -3871.37 ENERGY: 3953 2611.7004 3618.1358 5537.0187 9.1250 -91420.4180 2481.3739 0.0000 0.0000 0.0000 -77163.0641 0.0000 -77163.0641 -77163.0641 0.0000 -4206.3834 -4201.6222 329585.6008 -4206.3834 -4201.6222 LINE MINIMIZER BRACKET: DX 0.000344367 3.8263e-06 DU -0.209325 0.000483287 DUDX -959.478 -20.0643 -9.61898 PRESSURE: 3954 -4390.25 -50.8948 -64.868 -50.8948 -4351.94 2.94656 -64.868 2.94656 -3876.89 GPRESSURE: 3954 -4386.01 -51.1075 -64.8129 -54.1677 -4347.49 4.58441 -64.7678 4.21971 -3871.38 ENERGY: 3954 2611.6919 3618.1367 5537.0186 9.1250 -91420.4066 2481.3697 0.0000 0.0000 0.0000 -77163.0646 0.0000 -77163.0646 -77163.0646 0.0000 -4206.3618 -4201.6271 329585.6008 -4206.3618 -4201.6271 LINE MINIMIZER REDUCING GRADIENT FROM 3807.05 TO 3.80705 PRESSURE: 3955 -4391.33 -51.666 -63.1254 -51.666 -4352.81 3.3206 -63.1254 3.3206 -3882.58 GPRESSURE: 3955 -4386.17 -52.0669 -63.1878 -55.4535 -4347.02 4.97487 -63.1173 4.58364 -3875.24 ENERGY: 3955 2611.5444 3617.8385 5537.0283 9.1503 -91421.8439 2482.0574 0.0000 0.0000 0.0000 -77164.2249 0.0000 -77164.2249 -77164.2249 0.0000 -4208.9058 -4202.8115 329585.6008 -4208.9058 -4202.8115 PRESSURE: 3956 -4392.64 -52.4509 -61.4038 -52.4509 -4353.93 3.74576 -61.4038 3.74576 -3888.45 GPRESSURE: 3956 -4386.3 -53.0623 -61.5666 -56.7703 -4346.53 5.39153 -61.4678 4.98294 -3879.02 ENERGY: 3956 2611.8110 3617.6697 5537.0443 9.1825 -91423.2209 2482.7735 0.0000 0.0000 0.0000 -77164.7400 0.0000 -77164.7400 -77164.7400 0.0000 -4211.6716 -4203.9513 329585.6008 -4211.6716 -4203.9513 PRESSURE: 3957 -4396.31 -53.8609 -57.9908 -53.8609 -4357.24 4.52425 -57.9908 4.52425 -3901.06 GPRESSURE: 3957 -4386.78 -54.9471 -58.2991 -59.2977 -4345.77 6.08176 -58.1288 5.62149 -3886.74 ENERGY: 3957 2613.5898 3617.7205 5537.0950 9.2678 -91426.0806 2484.2934 0.0000 0.0000 0.0000 -77164.1141 0.0000 -77164.1141 -77164.1141 0.0000 -4218.2033 -4206.4284 329585.6008 -4218.2033 -4206.4284 LINE MINIMIZER BRACKET: DX 0.000370017 0.000740033 DU -0.515028 0.625903 DUDX -2256.06 -700.816 2428.4 PRESSURE: 3958 -4393.39 -52.7673 -60.6219 -52.7673 -4354.6 3.93875 -60.6219 3.93875 -3891.19 GPRESSURE: 3958 -4386.42 -53.4783 -60.8256 -57.3339 -4346.37 5.57117 -60.7102 5.15306 -3880.75 ENERGY: 3958 2612.0683 3617.6358 5537.0536 9.1994 -91423.8763 2483.1075 0.0000 0.0000 0.0000 -77164.8118 0.0000 -77164.8118 -77164.8118 0.0000 -4213.0578 -4204.5132 329585.6008 -4213.0578 -4204.5132 LINE MINIMIZER BRACKET: DX 0.000167668 0.000572366 DU -0.0717974 0.697701 DUDX -700.816 5.88209 2428.4 PRESSURE: 3959 -4393.31 -52.7337 -60.6982 -52.7337 -4354.52 3.92775 -60.6982 3.92775 -3890.91 GPRESSURE: 3959 -4386.41 -53.4343 -60.8982 -57.275 -4346.38 5.5624 -60.7843 5.14509 -3880.57 ENERGY: 3959 2612.0387 3617.6380 5537.0526 9.1976 -91423.8077 2483.0739 0.0000 0.0000 0.0000 -77164.8069 0.0000 -77164.8069 -77164.8069 0.0000 -4212.9129 -4204.4533 329585.6008 -4212.9129 -4204.4533 LINE MINIMIZER BRACKET: DX 1.67668e-05 0.000572366 DU -0.00484403 0.697701 DUDX -64.852 5.88209 2428.4 PRESSURE: 3960 -4393.38 -52.7639 -60.6297 -52.7639 -4354.59 3.93782 -60.6297 3.93782 -3891.16 GPRESSURE: 3960 -4386.42 -53.4738 -60.8331 -57.3279 -4346.38 5.57054 -60.7178 5.15243 -3880.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 2612.0653 3617.6360 5537.0535 9.1992 -91423.8704 2483.1042 0.0000 0.0000 0.0000 -77164.8123 0.0000 -77164.8123 -77164.8123 0.0000 -4213.0444 -4204.5084 329585.6008 -4213.0444 -4204.5084 LINE MINIMIZER BRACKET: DX 1.50901e-05 1.67668e-06 DU -0.00535322 0.000509191 DUDX -64.852 -1.19223 5.88209 LINE MINIMIZER REDUCING GRADIENT FROM 3067.9 TO 3.0679 PRESSURE: 3961 -4391.75 -52.9268 -61.264 -52.9268 -4352.84 3.80908 -61.264 3.80908 -3888.81 GPRESSURE: 3961 -4386.05 -53.2174 -61.8194 -57.1571 -4345.78 5.57867 -61.6015 5.27019 -3880.56 ENERGY: 3961 2611.7364 3617.0405 5537.0371 9.2019 -91424.5021 2483.6233 0.0000 0.0000 0.0000 -77165.8629 0.0000 -77165.8629 -77165.8629 0.0000 -4211.1351 -4204.1295 329585.6008 -4211.1351 -4204.1295 PRESSURE: 3962 -4390.36 -53.0554 -61.9076 -53.0554 -4351.33 3.69355 -61.9076 3.69355 -3886.6 GPRESSURE: 3962 -4385.71 -52.9423 -62.7982 -56.9697 -4345.19 5.57809 -62.4754 5.38164 -3880.32 ENERGY: 3962 2611.6952 3616.5362 5537.0241 9.2104 -91425.1136 2484.1657 0.0000 0.0000 0.0000 -77166.4820 0.0000 -77166.4820 -77166.4820 0.0000 -4209.4301 -4203.7388 329585.6008 -4209.4301 -4203.7388 PRESSURE: 3963 -4388.23 -53.2342 -63.2021 -53.2342 -4349.12 3.53456 -63.2021 3.53456 -3882.9 GPRESSURE: 3963 -4385 -52.3699 -64.7175 -56.565 -4344.13 5.59183 -64.1744 5.62833 -3879.98 ENERGY: 3963 2612.4777 3615.8010 5537.0083 9.2447 -91426.3793 2485.3228 0.0000 0.0000 0.0000 -77166.5248 0.0000 -77166.5248 -77166.5248 0.0000 -4206.7534 -4203.0384 329585.6008 -4206.7534 -4203.0384 PRESSURE: 3964 -4387.03 -53.3522 -65.9991 -53.3522 -4347.59 3.29509 -65.9991 3.29509 -3878.32 GPRESSURE: 3964 -4384.02 -51.1951 -68.5593 -55.7176 -4342.09 5.52738 -67.5425 6.02383 -3879.68 ENERGY: 3964 2617.5273 3615.4264 5537.0166 9.3824 -91429.0638 2487.9425 0.0000 0.0000 0.0000 -77161.7686 0.0000 -77161.7686 -77161.7686 0.0000 -4204.3114 -4201.9279 329585.6008 -4204.3114 -4201.9279 LINE MINIMIZER BRACKET: DX 0.000810915 0.00162183 DU -0.0428247 4.7562 DUDX -1076.54 928.385 5001.46 PRESSURE: 3965 -4389.11 -53.1793 -62.5493 -53.1793 -4350.02 3.59621 -62.5493 3.59621 -3884.56 GPRESSURE: 3965 -4385.32 -52.6627 -63.7746 -56.7772 -4344.59 5.58055 -63.338 5.50436 -3880.15 ENERGY: 3965 2611.9636 3616.1034 5537.0141 9.2256 -91425.7727 2484.7632 0.0000 0.0000 0.0000 -77166.7028 0.0000 -77166.7028 -77166.7028 0.0000 -4207.8969 -4203.3556 329585.6008 -4207.8969 -4203.3556 LINE MINIMIZER BRACKET: DX 0.00042728 0.000383635 DU -0.220869 0.178044 DUDX -1076.54 -22.1869 928.385 PRESSURE: 3966 -4389.02 -53.1905 -62.6088 -53.1905 -4349.92 3.59908 -62.6088 3.59908 -3884.4 GPRESSURE: 3966 -4385.29 -52.6377 -63.8638 -56.7615 -4344.55 5.59069 -63.4159 5.52645 -3880.15 ENERGY: 3966 2612.0033 3616.0694 5537.0133 9.2273 -91425.8403 2484.8182 0.0000 0.0000 0.0000 -77166.7087 0.0000 -77166.7087 -77166.7087 0.0000 -4207.7815 -4203.3310 329585.6008 -4207.7815 -4203.3310 LINE MINIMIZER BRACKET: DX 3.83635e-05 0.000345271 DU -0.00584422 0.183888 DUDX -22.1869 72.6602 928.385 PRESSURE: 3967 -4389.04 -53.186 -62.5994 -53.186 -4349.93 3.59867 -62.5994 3.59867 -3884.43 GPRESSURE: 3967 -4385.29 -52.6392 -63.8496 -56.7615 -4344.56 5.58943 -63.4037 5.52334 -3880.16 ENERGY: 3967 2611.9967 3616.0749 5537.0135 9.2270 -91425.8302 2484.8093 0.0000 0.0000 0.0000 -77166.7088 0.0000 -77166.7088 -77166.7088 0.0000 -4207.8010 -4203.3360 329585.6008 -4207.8010 -4203.3360 LINE MINIMIZER BRACKET: DX 3.2169e-05 6.19449e-06 DU -0.00597566 0.000131441 DUDX -22.1869 57.3469 72.6602 PRESSURE: 3968 -4389.06 -53.1841 -62.5859 -53.1841 -4349.95 3.59427 -62.5859 3.59427 -3884.44 GPRESSURE: 3968 -4385.31 -52.6414 -63.8327 -56.762 -4344.56 5.58417 -63.3883 5.51691 -3880.14 ENERGY: 3968 2611.9927 3616.0782 5537.0135 9.2269 -91425.8239 2484.8038 0.0000 0.0000 0.0000 -77166.7087 0.0000 -77166.7087 -77166.7087 0.0000 -4207.8128 -4203.3388 329585.6008 -4207.8128 -4203.3388 LINE MINIMIZER BRACKET: DX 3.79423e-06 6.19449e-06 DU -0.000106835 0.000131441 DUDX 47.9563 57.3469 72.6602 PRESSURE: 3969 -4389.04 -53.186 -62.5994 -53.186 -4349.93 3.59867 -62.5994 3.59867 -3884.43 GPRESSURE: 3969 -4385.29 -52.6392 -63.8496 -56.7615 -4344.56 5.58942 -63.4037 5.52334 -3880.16 ENERGY: 3969 2611.9967 3616.0749 5537.0135 9.2270 -91425.8302 2484.8093 0.0000 0.0000 0.0000 -77166.7088 0.0000 -77166.7088 -77166.7088 0.0000 -4207.8010 -4203.3360 329585.6008 -4207.8010 -4203.3360 LINE MINIMIZER REDUCING GRADIENT FROM 3030.97 TO 3.03097 PRESSURE: 3970 -4385.22 -53.289 -63.0683 -53.289 -4345.34 4.60116 -63.0683 4.60116 -3876.75 GPRESSURE: 3970 -4381.98 -52.5381 -63.7715 -56.0102 -4340.98 5.68034 -62.7244 6.41687 -3872.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 2611.3751 3615.8750 5536.9817 9.1888 -91427.3119 2485.4532 0.0000 0.0000 0.0000 -77168.4381 0.0000 -77168.4381 -77168.4381 0.0000 -4202.4362 -4198.6293 329585.6008 -4202.4362 -4198.6293 PRESSURE: 3971 -4382.3 -53.3997 -63.5488 -53.3997 -4341.59 5.68422 -63.5488 5.68422 -3869.93 GPRESSURE: 3971 -4378.7 -52.5015 -63.6438 -55.3194 -4337.36 5.79319 -61.9744 7.32898 -3865.81 ENERGY: 3971 2611.6251 3616.0025 5536.9743 9.1850 -91428.8107 2486.1928 0.0000 0.0000 0.0000 -77168.8309 0.0000 -77168.8309 -77168.8309 0.0000 -4197.9405 -4193.9588 329585.6008 -4197.9405 -4193.9588 PRESSURE: 3972 -4379.04 -53.3989 -64.5711 -53.3989 -4336.91 7.88521 -64.5711 7.88521 -3858.82 GPRESSURE: 3972 -4372.17 -52.3667 -63.2655 -53.8493 -4330.25 5.89151 -60.3227 9.01997 -3851.79 ENERGY: 3972 2614.7644 3617.2420 5537.0311 9.2813 -91431.8881 2487.9774 0.0000 0.0000 0.0000 -77165.5918 0.0000 -77165.5918 -77165.5918 0.0000 -4191.5886 -4184.7352 329585.6008 -4191.5886 -4184.7352 LINE MINIMIZER BRACKET: DX 0.000787715 0.00157543 DU -0.392826 3.23911 DUDX -1348.14 348.243 3802.89 PRESSURE: 3973 -4382.78 -53.3822 -63.4437 -53.3822 -4342.26 5.45931 -63.4437 5.45931 -3871.25 GPRESSURE: 3973 -4379.33 -52.5093 -63.6665 -55.4623 -4338.08 5.77423 -62.1269 7.14472 -3867.25 ENERGY: 3973 2611.5023 3615.9496 5536.9738 9.1830 -91428.4733 2486.0328 0.0000 0.0000 0.0000 -77168.8318 0.0000 -77168.8318 -77168.8318 0.0000 -4198.7610 -4194.8834 329585.6008 -4198.7610 -4194.8834 LINE MINIMIZER BRACKET: DX 0.000625768 0.000161947 DU -0.393687 0.00086019 DUDX -1348.14 -1.86999 348.243 LINE MINIMIZER REDUCING GRADIENT FROM 2787.86 TO 2.78786 PRESSURE: 3974 -4383.08 -53.6259 -61.4844 -53.6259 -4339.92 5.55868 -61.4844 5.55868 -3873.29 GPRESSURE: 3974 -4381.79 -53.0872 -61.9083 -55.376 -4336.63 5.04647 -59.4748 6.72876 -3868.93 ENERGY: 3974 2611.2888 3616.5617 5536.8215 9.1851 -91431.1370 2486.9017 0.0000 0.0000 0.0000 -77170.3782 0.0000 -77170.3782 -77170.3782 0.0000 -4198.7642 -4195.7838 329585.6008 -4198.7642 -4195.7838 PRESSURE: 3975 -4384.09 -53.8826 -59.5608 -53.8826 -4338.47 5.63499 -59.5608 5.63499 -3876.12 GPRESSURE: 3975 -4384.18 -53.7225 -60.124 -55.3414 -4335.27 4.26336 -56.7894 6.24276 -3870.7 ENERGY: 3975 2612.1109 3617.5516 5536.6837 9.2044 -91433.7846 2487.8572 0.0000 0.0000 0.0000 -77170.3769 0.0000 -77170.3769 -77170.3769 0.0000 -4199.5576 -4196.7159 329585.6008 -4199.5576 -4196.7159 LINE MINIMIZER BRACKET: DX 0.000813069 0.000813069 DU -1.5464 0.00133492 DUDX -2787.86 -924.461 949.114 PRESSURE: 3976 -4383.49 -53.7505 -60.535 -53.7505 -4339.09 5.56683 -60.535 5.56683 -3874.64 GPRESSURE: 3976 -4382.99 -53.393 -61.036 -55.3492 -4335.94 4.6306 -58.1525 6.46291 -3869.83 ENERGY: 3976 2611.5695 3617.0086 5536.7509 9.1925 -91432.4674 2487.3676 0.0000 0.0000 0.0000 -77170.5783 0.0000 -77170.5783 -77170.5783 0.0000 -4199.0696 -4196.2523 329585.6008 -4199.0696 -4196.2523 LINE MINIMIZER BRACKET: DX 0.000405814 0.000407255 DU -0.20014 0.201475 DUDX -924.461 9.2022 949.114 PRESSURE: 3977 -4383.42 -53.7291 -60.6306 -53.7291 -4339.16 5.56672 -60.6306 5.56672 -3874.5 GPRESSURE: 3977 -4382.85 -53.352 -61.1245 -55.342 -4336.01 4.6736 -58.2863 6.49129 -3869.75 ENERGY: 3977 2611.5298 3616.9597 5536.7578 9.1916 -91432.3311 2487.3200 0.0000 0.0000 0.0000 -77170.5723 0.0000 -77170.5723 -77170.5723 0.0000 -4199.0262 -4196.2010 329585.6008 -4199.0262 -4196.2010 LINE MINIMIZER BRACKET: DX 4.05814e-05 0.000407255 DU -0.0060648 0.201475 DUDX -84.2546 9.2022 949.114 PRESSURE: 3978 -4383.48 -53.7502 -60.5443 -53.7502 -4339.1 5.56681 -60.5443 5.56681 -3874.62 GPRESSURE: 3978 -4382.98 -53.3905 -61.0448 -55.3505 -4335.95 4.63512 -58.1657 6.46564 -3869.82 ENERGY: 3978 2611.5654 3617.0036 5536.7516 9.1924 -91432.4562 2487.3628 0.0000 0.0000 0.0000 -77170.5803 0.0000 -77170.5803 -77170.5803 0.0000 -4199.0679 -4196.2498 329585.6008 -4199.0679 -4196.2498 LINE MINIMIZER BRACKET: DX 3.65232e-05 4.05814e-06 DU -0.00801396 0.00194917 DUDX -84.2546 -0.151211 9.2022 LINE MINIMIZER REDUCING GRADIENT FROM 2924.77 TO 2.92477 PRESSURE: 3979 -4381.65 -54.3947 -62.6574 -54.3947 -4338.31 5.84669 -62.6574 5.84669 -3871.61 GPRESSURE: 3979 -4382.31 -53.8923 -63.1225 -55.6682 -4336.73 4.78003 -60.1458 6.44154 -3868.64 ENERGY: 3979 2611.6095 3616.9286 5536.6838 9.1697 -91433.6160 2487.7458 0.0000 0.0000 0.0000 -77171.4786 0.0000 -77171.4786 -77171.4786 0.0000 -4197.1887 -4195.8937 329585.6008 -4197.1887 -4195.8937 PRESSURE: 3980 -4379.99 -55.0278 -64.7276 -55.0278 -4337.7 6.15842 -64.7276 6.15842 -3868.87 GPRESSURE: 3980 -4381.61 -54.3916 -65.1483 -55.9817 -4337.49 4.93939 -62.0704 6.44157 -3867.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 2611.9786 3616.9612 5536.6198 9.1532 -91434.7680 2488.1512 0.0000 0.0000 0.0000 -77171.9041 0.0000 -77171.9041 -77171.9041 0.0000 -4195.5213 -4195.5522 329585.6008 -4195.5213 -4195.5522 PRESSURE: 3981 -4377.43 -56.2689 -69.0079 -56.2689 -4337.14 6.66694 -69.0079 6.66694 -3864.01 GPRESSURE: 3981 -4380.36 -55.3883 -69.2998 -56.6007 -4339.02 5.11091 -66.0213 6.29098 -3865.47 ENERGY: 3981 2613.6921 3617.3486 5536.5027 9.1391 -91437.0809 2489.0309 0.0000 0.0000 0.0000 -77171.3674 0.0000 -77171.3674 -77171.3674 0.0000 -4192.8607 -4194.9502 329585.6008 -4192.8607 -4194.9502 LINE MINIMIZER BRACKET: DX 0.000388109 0.000776218 DU -0.42544 0.536661 DUDX -1730.78 -535.469 1860.3 PRESSURE: 3982 -4379.31 -55.3038 -65.6563 -55.3038 -4337.47 6.25215 -65.6563 6.25215 -3867.72 GPRESSURE: 3982 -4381.29 -54.6126 -66.0534 -56.1195 -4337.79 4.96207 -62.9302 6.39428 -3867.07 ENERGY: 3982 2612.2415 3617.0091 5536.5930 9.1480 -91435.2466 2488.3353 0.0000 0.0000 0.0000 -77171.9197 0.0000 -77171.9197 -77171.9197 0.0000 -4194.8345 -4195.3822 329585.6008 -4194.8345 -4195.3822 LINE MINIMIZER BRACKET: DX 0.000169394 0.000606824 DU -0.0155946 0.552255 DUDX -535.469 -13.2588 1860.3 PRESSURE: 3983 -4379.09 -55.4065 -65.9828 -55.4065 -4337.4 6.27371 -65.9828 6.27371 -3867.33 GPRESSURE: 3983 -4381.18 -54.6968 -66.3702 -56.1725 -4337.9 4.95813 -63.2312 6.3656 -3866.92 ENERGY: 3983 2612.3508 3617.0312 5536.5836 9.1464 -91435.4278 2488.4023 0.0000 0.0000 0.0000 -77171.9135 0.0000 -77171.9135 -77171.9135 0.0000 -4194.6102 -4195.3343 329585.6008 -4194.6102 -4195.3343 LINE MINIMIZER BRACKET: DX 0.000169394 6.06824e-05 DU -0.0155946 0.00621033 DUDX -535.469 -13.2588 173.939 PRESSURE: 3984 -4379.29 -55.3134 -65.6867 -55.3134 -4337.47 6.25643 -65.6867 6.25643 -3867.68 GPRESSURE: 3984 -4381.27 -54.6202 -66.0832 -56.1241 -4337.8 4.96385 -62.9579 6.39342 -3867.06 ENERGY: 3984 2612.2521 3617.0112 5536.5920 9.1478 -91435.2636 2488.3420 0.0000 0.0000 0.0000 -77171.9184 0.0000 -77171.9184 -77171.9184 0.0000 -4194.8106 -4195.3760 329585.6008 -4194.8106 -4195.3760 LINE MINIMIZER BRACKET: DX 0.000169394 6.06824e-06 DU -0.0155946 0.0012332 DUDX -535.469 -13.2588 5.45594 PRESSURE: 3985 -4379.31 -55.3048 -65.6596 -55.3048 -4337.47 6.25259 -65.6596 6.25259 -3867.71 GPRESSURE: 3985 -4381.28 -54.6134 -66.0566 -56.12 -4337.79 4.96224 -62.9333 6.39421 -3867.07 ENERGY: 3985 2612.2426 3617.0093 5536.5929 9.1479 -91435.2484 2488.3360 0.0000 0.0000 0.0000 -77171.9197 0.0000 -77171.9197 -77171.9197 0.0000 -4194.8323 -4195.3817 329585.6008 -4194.8323 -4195.3817 LINE MINIMIZER BRACKET: DX 6.06824e-07 5.46142e-06 DU -2.59569e-05 0.00125916 DUDX -13.2588 -11.3875 5.45594 PRESSURE: 3986 -4379.31 -55.3057 -65.6627 -55.3057 -4337.47 6.25299 -65.6627 6.25299 -3867.71 GPRESSURE: 3986 -4381.28 -54.6141 -66.0596 -56.1204 -4337.79 4.96241 -62.9361 6.39415 -3867.07 ENERGY: 3986 2612.2435 3617.0095 5536.5928 9.1479 -91435.2500 2488.3366 0.0000 0.0000 0.0000 -77171.9196 0.0000 -77171.9196 -77171.9196 0.0000 -4194.8302 -4195.3812 329585.6008 -4194.8302 -4195.3812 LINE MINIMIZER BRACKET: DX 6.06824e-07 5.46142e-07 DU -2.59569e-05 8.14454e-05 DUDX -13.2588 -11.3875 -9.70346 PRESSURE: 3987 -4379.31 -55.3048 -65.6596 -55.3048 -4337.47 6.25259 -65.6596 6.25259 -3867.71 GPRESSURE: 3987 -4381.28 -54.6134 -66.0566 -56.12 -4337.79 4.96224 -62.9333 6.39422 -3867.07 ENERGY: 3987 2612.2426 3617.0093 5536.5929 9.1479 -91435.2484 2488.3360 0.0000 0.0000 0.0000 -77171.9197 0.0000 -77171.9197 -77171.9197 0.0000 -4194.8323 -4195.3817 329585.6008 -4194.8323 -4195.3817 LINE MINIMIZER REDUCING GRADIENT FROM 2599.81 TO 2.59981 PRESSURE: 3988 -4378.94 -55.4119 -64.4622 -55.4119 -4335.05 4.64083 -64.4622 4.64083 -3869.05 GPRESSURE: 3988 -4380.8 -55.0172 -65.308 -56.0893 -4336.6 3.51883 -61.998 4.84388 -3868.76 ENERGY: 3988 2611.7882 3616.9694 5536.5449 9.1476 -91435.7900 2488.5303 0.0000 0.0000 0.0000 -77172.8096 0.0000 -77172.8096 -77172.8096 0.0000 -4194.3487 -4195.3864 329585.6008 -4194.3487 -4195.3864 PRESSURE: 3989 -4378.73 -55.5033 -63.3042 -55.5033 -4332.82 3.0824 -63.3042 3.0824 -3870.51 GPRESSURE: 3989 -4380.28 -55.4115 -64.5922 -56.0502 -4335.42 2.1164 -61.0899 3.33663 -3870.39 ENERGY: 3989 2611.5675 3617.0073 5536.5007 9.1541 -91436.2991 2488.7440 0.0000 0.0000 0.0000 -77173.3256 0.0000 -77173.3256 -77173.3256 0.0000 -4194.0190 -4195.3649 329585.6008 -4194.0190 -4195.3649 PRESSURE: 3990 -4378.92 -55.6803 -60.9391 -55.6803 -4328.99 0.0344012 -60.9391 0.0344012 -3874.08 GPRESSURE: 3990 -4379.31 -56.2407 -63.0895 -55.9978 -4333.11 -0.649129 -59.194 0.353028 -3873.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 2611.8271 3617.3161 5536.4238 9.1878 -91437.3678 2489.2299 0.0000 0.0000 0.0000 -77173.3830 0.0000 -77173.3830 -77173.3830 0.0000 -4193.9939 -4195.4218 329585.6008 -4193.9939 -4195.4218 PRESSURE: 3991 -4381.84 -55.9153 -56.2764 -55.9153 -4323.68 -6.06136 -56.2764 -6.06136 -3883.35 GPRESSURE: 3991 -4377.63 -57.8893 -60.0616 -55.8767 -4328.56 -6.29705 -55.3491 -5.72416 -3880.96 ENERGY: 3991 2615.1538 3618.8648 5536.3162 9.3372 -91439.5427 2490.4429 0.0000 0.0000 0.0000 -77169.4277 0.0000 -77169.4277 -77169.4277 0.0000 -4196.2891 -4195.7172 329585.6008 -4196.2891 -4195.7172 LINE MINIMIZER BRACKET: DX 0.000809927 0.00161985 DU -0.0574633 3.95533 DUDX -916.408 769.662 4158.12 PRESSURE: 3992 -4378.75 -55.6069 -61.992 -55.6069 -4330.65 1.39667 -61.992 1.39667 -3872.33 GPRESSURE: 3992 -4379.77 -55.8647 -63.7487 -56.0245 -4334.16 0.589323 -60.0351 1.69174 -3872.24 ENERGY: 3992 2611.5922 3617.1362 5536.4571 9.1690 -91436.8793 2488.9977 0.0000 0.0000 0.0000 -77173.5272 0.0000 -77173.5272 -77173.5272 0.0000 -4193.9111 -4195.3904 329585.6008 -4193.9111 -4195.3904 LINE MINIMIZER BRACKET: DX 0.000439143 0.000370784 DU -0.201588 0.144125 DUDX -916.408 -2.83857 769.662 PRESSURE: 3993 -4378.76 -55.6147 -61.8838 -55.6147 -4330.47 1.26321 -61.8838 1.26321 -3872.48 GPRESSURE: 3993 -4379.72 -55.9028 -63.6809 -56.0223 -4334.05 0.468198 -59.9491 1.56199 -3872.39 ENERGY: 3993 2611.6069 3617.1512 5536.4537 9.1706 -91436.9212 2489.0201 0.0000 0.0000 0.0000 -77173.5187 0.0000 -77173.5187 -77173.5187 0.0000 -4193.9040 -4195.3849 329585.6008 -4193.9040 -4195.3849 LINE MINIMIZER BRACKET: DX 0.000439143 3.70784e-05 DU -0.201588 0.00845178 DUDX -916.408 -2.83857 74.3853 PRESSURE: 3994 -4378.76 -55.6039 -61.9831 -55.6039 -4330.63 1.38669 -61.9831 1.38669 -3872.33 GPRESSURE: 3994 -4379.77 -55.8643 -63.7435 -56.0203 -4334.15 0.580751 -60.0285 1.68231 -3872.25 ENERGY: 3994 2611.5936 3617.1376 5536.4568 9.1692 -91436.8825 2488.9999 0.0000 0.0000 0.0000 -77173.5255 0.0000 -77173.5255 -77173.5255 0.0000 -4193.9091 -4195.3889 329585.6008 -4193.9091 -4195.3889 LINE MINIMIZER BRACKET: DX 0.000439143 3.70784e-06 DU -0.201588 0.00170876 DUDX -916.408 -2.83857 4.88585 PRESSURE: 3995 -4378.75 -55.6077 -61.9886 -55.6077 -4330.65 1.39331 -61.9886 1.39331 -3872.32 GPRESSURE: 3995 -4379.77 -55.8657 -63.7458 -56.0252 -4334.16 0.58607 -60.032 1.68835 -3872.24 ENERGY: 3995 2611.5924 3617.1363 5536.4571 9.1690 -91436.8776 2488.9979 0.0000 0.0000 0.0000 -77173.5249 0.0000 -77173.5249 -77173.5249 0.0000 -4193.9085 -4195.3877 329585.6008 -4193.9085 -4195.3877 LINE MINIMIZER BRACKET: DX 0.000439143 3.70784e-07 DU -0.201588 0.00225562 DUDX -916.408 -2.83857 -2.05928 PRESSURE: 3996 -4378.75 -55.6069 -61.992 -55.6069 -4330.65 1.39667 -61.992 1.39667 -3872.33 GPRESSURE: 3996 -4379.77 -55.8647 -63.7487 -56.0245 -4334.16 0.589324 -60.0351 1.69174 -3872.24 ENERGY: 3996 2611.5922 3617.1362 5536.4571 9.1690 -91436.8793 2488.9977 0.0000 0.0000 0.0000 -77173.5271 0.0000 -77173.5271 -77173.5271 0.0000 -4193.9111 -4195.3904 329585.6008 -4193.9111 -4195.3904 LINE MINIMIZER REDUCING GRADIENT FROM 2686.69 TO 2.68669 PRESSURE: 3997 -4381.71 -53.1653 -61.9257 -53.1653 -4333.15 4.05451 -61.9257 4.05451 -3877.17 GPRESSURE: 3997 -4381.38 -53.6088 -63.5977 -53.5871 -4334.79 3.57521 -60.0517 5.28788 -3876 ENERGY: 3997 2611.1735 3617.4761 5536.3322 9.2000 -91438.4720 2489.3728 0.0000 0.0000 0.0000 -77174.9173 0.0000 -77174.9173 -77174.9173 0.0000 -4197.3413 -4197.3901 329585.6008 -4197.3413 -4197.3901 PRESSURE: 3998 -4385.58 -50.744 -61.8501 -50.744 -4336.53 6.69778 -61.8501 6.69778 -3882.72 GPRESSURE: 3998 -4383.13 -51.4019 -63.4159 -51.1856 -4335.53 6.51748 -60.0277 8.83768 -3879.8 ENERGY: 3998 2611.7119 3618.1295 5536.2191 9.2435 -91440.1036 2489.8270 0.0000 0.0000 0.0000 -77174.9725 0.0000 -77174.9725 -77174.9725 0.0000 -4201.6084 -4199.4868 329585.6008 -4201.6084 -4199.4868 PRESSURE: 3999 -4395.49 -45.6923 -61.7643 -45.6923 -4345.5 12.0079 -61.7643 12.0079 -3896.26 GPRESSURE: 3999 -4386.52 -46.8637 -63.0676 -46.2381 -4336.9 12.3424 -59.9772 15.8713 -3887.8 ENERGY: 3999 2615.6690 3620.3735 5536.0288 9.3676 -91443.2831 2490.9776 0.0000 0.0000 0.0000 -77170.8667 0.0000 -77170.8667 -77170.8667 0.0000 -4212.4173 -4203.7384 329585.6008 -4212.4173 -4203.7384 LINE MINIMIZER BRACKET: DX 0.000777622 0.00155524 DU -0.0552276 4.10583 DUDX -922.772 844.99 4397.2 PRESSURE: 4000 -4385.58 -50.744 -61.8501 -50.744 -4336.53 6.69778 -61.8501 6.69778 -3882.72 GPRESSURE: 4000 -4383.13 -51.4018 -63.416 -51.1856 -4335.53 6.51749 -60.0277 8.83768 -3879.8 TIMING: 4000 CPU: 39.3978, 0.00976466/step Wall: 39.3978, 0.00976468/step, 0 hours remaining, 3658.347656 MB of memory 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 2611.7119 3618.1295 5536.2191 9.2435 -91440.1036 2489.8270 0.0000 0.0000 0.0000 -77174.9726 0.0000 -77174.9726 -77174.9726 0.0000 -4201.6084 -4199.4868 329585.6008 -4201.6084 -4199.4868 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: 61.376999 CPUTime: 61.376999 Memory: 3664.347656 MB End of program Application 7844431 resources: utime ~7836s, stime ~80s, Rss ~41668, inblocks ~97873, outblocks ~240877