Charm++> Running on Gemini (GNI) with 20 processes Charm++> static SMSG Charm++> SMSG memory: 98.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> only comm thread send/recv messages Charm++> Cray TLB page size: 8192K Charm++> Running in SMP mode: numNodes 20, 7 worker threads per process Charm++> The comm. thread both sends and receives messages Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Sep-14-128936 CharmLB> Load balancer assumes all CPUs are same. Charm++> cpu affinity enabled. Charm++> cpuaffinity PE-core map : 2-14:2 Charm++> set comm 0 on node 0 to core #0 Charm++> Running on 20 unique compute nodes (16-way SMP). Info: Built with CUDA version 7050 Did not find +devices i,j,k,... argument, using all Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 4 physical rank 4 binding to CUDA device 0 on physical node 0: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Info: NAMD 2.11 for CRAY-XE-ugni-smp-BlueWaters-CUDA 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 60701 for gemini_gni-crayxe-persistent-smp Info: Built Thu Sep 29 18:33:35 CDT 2016 by jphillip on h2ologin3 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0364018 s Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.3086 MB of memory in use based on /proc/self/stat Info: Configuration file is Minimization.conf Info: Working in the current directory /mnt/c/scratch/sciteam/ribeiro/1kjf/1kjf/HIVprotease_without_substrate/run TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: EXTENDED SYSTEM FILE Minimization.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 98.879 0 0 Info: PERIODIC CELL BASIS 2 0 80.699 0 Info: PERIODIC CELL BASIS 3 0 0 76.351 Info: PERIODIC CELL CENTER -1.94839 -0.767252 0.471599 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING LOAD FROM NODE 0 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 Minimization.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME Minimization.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME Minimization Info: RESTART FILENAME Minimization.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 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 0.495 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.995 Info: ENERGY OUTPUT STEPS 40 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 40 Info: PRESSURE OUTPUT STEPS 40 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: HARMONIC CONS SCALING 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 0 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 273 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 108 84 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from system Info: Attempting to read FFTW data from FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1475257616 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_without_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_without_substrate_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS toppar_all36_prot_heme_qwikmd.str Info: PARAMETERS Retinal_schiff_based_qwikmd.str Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 960 BONDS Info: 2764 ANGLES Info: 6606 DIHEDRAL Info: 220 IMPROPER Info: 6 CROSSTERM Info: 366 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 1.33858 Info: Reading pdb file HIVprotease_without_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.163858 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57206 ATOMS Info: 39144 BONDS Info: 23804 ANGLES Info: 8488 DIHEDRALS Info: 528 IMPROPERS Info: 194 CROSSTERMS Info: 0 EXCLUSIONS Info: 794 CONSTRAINTS Info: 55568 RIGID BONDS Info: 116050 DEGREES OF FREEDOM Info: 19618 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19618 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 348861 amu Info: TOTAL CHARGE = 2.30223e-06 e Info: MASS DENSITY = 0.950878 g/cm^3 Info: ATOM DENSITY = 0.0938976 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 4.36242 s, 166.281 MB of memory in use Info: Startup phase 0 took 0.000302024 s, 166.43 MB of memory in use Info: ADDED 71306 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0938744 s, 176.949 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Updated CUDA LJ table with 366 x 366 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.010557 s, 181.746 MB of memory in use Info: Startup phase 3 took 0.000234865 s, 181.848 MB of memory in use Info: Startup phase 4 took 0.00148479 s, 184.258 MB of memory in use Info: Startup phase 5 took 0.000214296 s, 184.441 MB of memory in use Info: PATCH GRID IS 11 (PERIODIC) BY 4 (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 (14) HAS 361 ATOMS Info: TORUS A SIZE 24 USING 5 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 16 17 18 19 20 Info: TORUS MINIMAL MESH SIZE IS 1 BY 2 BY 5 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0373657 s, 195.258 MB of memory in use Info: PME using 54 and 42 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 5 8 10 12 17 19 22 24 26 ... Info: PME TRANS LOCATIONS: 1 6 9 13 15 16 20 23 27 29 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.621001 s, 195.523 MB of memory in use Info: Startup phase 8 took 0.00282393 s, 194.094 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0242432 s, 194.332 MB of memory in use Info: CREATING 6430 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 247 unique exclusion lists needing 708 bytes Pe 3 hosts 0 local and 6 remote patches for pe 4 Pe 6 hosts 0 local and 8 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 2 hosts 0 local and 5 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 4 hosts 0 local and 9 remote patches for pe 4 Pe 5 hosts 0 local and 4 remote patches for pe 4 Pe 8 hosts 0 local and 10 remote patches for pe 7 Pe 12 hosts 0 local and 8 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 13 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Pe 11 hosts 0 local and 5 remote patches for pe 7 Pe 7 hosts 0 local and 5 remote patches for pe 7 Info: Startup phase 10 took 0.0270015 s, 197.824 MB of memory in use Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 Info: Startup phase 11 took 0.000388133 s, 197.922 MB of memory in use Info: Startup phase 12 took 9.5244e-05 s, 197.922 MB of memory in use Info: Finished startup at 5.18201 s, 197.922 MB of memory in use TCL: Minimizing for 2000 steps Pe 4 has 0 local and 42 remote patches and 0 local and 161 remote computes. Pe 7 has 0 local and 42 remote patches and 0 local and 207 remote computes. PRESSURE: 0 1.42898e+06 -95489.4 -20462.8 -95490.7 784390 284984 -20461.3 284986 378074 GPRESSURE: 0 1.44652e+06 -143662 -36400.5 -71250.4 788306 326250 -12794.6 301426 379976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 440.9414 593.7274 1592.5028 15.0828 -176843.8220 2286058.3980 0.0000 0.0000 0.0000 2111856.8304 0.0000 2111856.8304 2111856.8304 0.0000 863814.0289 871599.3275 609237.9502 863814.0289 871599.3275 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 98 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 727280 -31458.9 -239744 -31460.4 162306 77035.5 -239745 77036.6 248348 GPRESSURE: 1 734948 -56524.1 -251811 -30091.1 138311 84758.3 -254758 90262.4 229361 ENERGY: 1 443.8775 595.3744 1592.6734 15.0866 -177013.5592 921198.0154 0.0000 0.0000 0.0000 746831.4681 0.0000 746831.4681 746831.4681 0.0000 379311.5811 367540.0621 609237.9502 379311.5811 367540.0621 MINIMIZER SLOWLY MOVING 51 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 249751 -14546.6 -106526 -14545.8 49505.9 16379.2 -106525 16379.1 103139 GPRESSURE: 2 230574 -21877.3 -110482 -15743.4 20334.3 17917.6 -112359 20872.3 74765.4 ENERGY: 2 448.1694 600.6016 1593.0368 15.1717 -177082.9375 272219.0413 0.0000 0.0000 0.0000 97793.0834 0.0000 97793.0834 97793.0834 0.0000 134131.8432 108557.7948 609237.9502 134131.8432 108557.7948 MINIMIZER SLOWLY MOVING 28 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 59341.5 -1513.62 -13278.3 -1513.68 31062.1 1626.32 -13278.3 1626.32 37181.1 GPRESSURE: 3 30039.1 -2218.72 -14160.2 -2398.01 681.648 2087 -13797.3 2578.43 6211.72 ENERGY: 3 452.5630 606.2068 1593.5041 15.3421 -177122.6527 71598.0085 0.0000 0.0000 0.0000 -102857.0282 0.0000 -102857.0282 -102857.0282 0.0000 42528.2435 12310.8117 609237.9502 42528.2435 12310.8117 MINIMIZER SLOWLY MOVING 13 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 33693.7 351.487 -1706.05 351.483 27978.1 -492.188 -1706.04 -492.178 28596.6 GPRESSURE: 4 3044.48 532.423 -2383.75 -162.255 -2737.91 -18.8767 -1692.65 79.814 -2684.76 ENERGY: 4 452.5630 606.2068 1593.5041 15.3421 -177143.4765 44386.0205 0.0000 0.0000 0.0000 -130089.8399 0.0000 -130089.8399 -130089.8399 0.0000 30089.4447 -792.7287 609237.9502 30089.4447 -792.7287 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 29308.7 646.255 295.764 646.254 27607.1 -889.123 295.766 -889.121 27157.6 GPRESSURE: 5 -1503.69 952.467 -315.258 125.483 -3130.03 -446.133 380.104 -380.267 -4173.65 ENERGY: 5 452.5630 606.2068 1593.5041 15.3421 -177157.0863 39884.1625 0.0000 0.0000 0.0000 -134605.3077 0.0000 -134605.3077 -134605.3077 0.0000 28024.4722 -2935.7890 609237.9502 28024.4722 -2935.7890 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 28616.7 721.117 731.019 721.116 27607.5 -929.44 731.022 -929.436 26889.9 GPRESSURE: 6 -2197.19 1069.35 130.34 211.579 -3126.73 -488.944 825.747 -440.304 -4449.42 ENERGY: 6 452.5630 606.2068 1593.5041 15.3421 -177163.0947 39188.8003 0.0000 0.0000 0.0000 -135306.6783 0.0000 -135306.6783 -135306.6783 0.0000 27704.7326 -3257.7773 609237.9502 27704.7326 -3257.7773 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.89527e+08 TO 389527 PRESSURE: 7 24536.8 450.214 289.92 450.188 24162.4 -1061.67 289.987 -1061.62 23507.9 GPRESSURE: 7 8864.59 749.403 396.475 258.383 8257.03 -1000.15 473.684 -969.375 7496.53 ENERGY: 7 395.7283 589.5717 1593.1092 15.0954 -177280.8731 31344.4931 0.0064 0.0000 0.0000 -143342.8691 0.0000 -143342.8691 -143342.8691 0.0000 24069.0606 8206.0496 609237.9502 24069.0606 8206.0496 PRESSURE: 8 22276.3 338.931 87.6587 338.881 22163.5 -1039.55 87.7929 -1039.45 21650.3 GPRESSURE: 8 6709.58 571.019 217.465 213.064 6250.86 -970.119 128.394 -898.316 5565.35 ENERGY: 8 344.7653 577.5059 1592.8382 14.9800 -177406.5805 26965.6093 0.0254 0.0000 0.0000 -147910.8565 0.0000 -147910.8565 -147910.8565 0.0000 22030.0353 6175.2644 609237.9502 22030.0353 6175.2644 PRESSURE: 9 20907.9 285.896 -8.48292 285.82 20911.5 -970.679 -8.27996 -970.518 20503.9 GPRESSURE: 9 5399.63 487.281 110.851 199.07 4993.71 -908.315 -30.3683 -777.436 4433.5 ENERGY: 9 299.7260 569.8467 1592.6820 15.0009 -177540.6997 24283.7603 0.0572 0.0000 0.0000 -150779.6266 0.0000 -150779.6266 -150779.6266 0.0000 20774.4071 4942.2780 609237.9502 20774.4071 4942.2780 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.03021e+07 TO 20302.1 PRESSURE: 10 19191 279.248 -0.497838 279.126 19258.3 -714.437 -0.0509592 -714.169 18899.7 GPRESSURE: 10 3705.88 466.04 105.222 200.301 3375.8 -661.896 -35.877 -457.536 2893.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 157.9603 521.7373 1589.8993 13.4064 -178409.4757 20850.3114 0.3133 0.0000 0.0000 -155275.8476 0.0000 -155275.8476 -155275.8476 0.0000 19116.3629 3325.2106 609237.9502 19116.3629 3325.2106 PRESSURE: 11 18149.4 298.303 -0.765198 298.138 18266.4 -578.685 -0.0731031 -578.31 17943.2 GPRESSURE: 11 2656.16 479.107 93.3311 220.253 2367.8 -529.125 -46.0896 -289.062 1948.88 ENERGY: 11 127.1057 516.7089 1587.9139 13.0051 -179234.9725 18860.3837 0.7829 0.0000 0.0000 -158129.0722 0.0000 -158129.0722 -158129.0722 0.0000 18119.6379 2324.2793 609237.9502 18119.6379 2324.2793 PRESSURE: 12 17478.1 329.827 -4.97263 329.618 17643.7 -504.88 -4.03461 -504.397 17343.3 GPRESSURE: 12 1962.18 508.69 80.5584 250.054 1709.31 -456.826 -56.8994 -196.709 1338.39 ENERGY: 12 209.9259 552.6657 1586.7018 14.1361 -180016.9436 17673.3870 1.4659 0.0000 0.0000 -159978.6610 0.0000 -159978.6610 -159978.6610 0.0000 17488.3684 1669.9590 609237.9502 17488.3684 1669.9590 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.68582e+06 TO 4685.82 PRESSURE: 13 17188.2 303.891 -0.465011 303.622 17318.9 -480.338 0.647195 -479.814 17048.8 GPRESSURE: 13 1607.51 482.086 72.9277 219.235 1320.81 -430.988 -54.3088 -170.246 980.186 ENERGY: 13 103.8188 504.8268 1586.7906 13.2262 -180943.9510 17101.3609 0.9991 0.0000 0.0000 -161632.9286 0.0000 -161632.9286 -161632.9286 0.0000 17185.3089 1302.8333 609237.9502 17185.3089 1302.8333 PRESSURE: 14 16916.3 273.697 0.358438 273.367 17016.2 -457.656 1.64735 -457.087 16770.5 GPRESSURE: 14 1272.96 451.965 63.059 185.588 955.701 -409.11 -55.1492 -149.263 638.891 ENERGY: 14 184.4779 499.0549 1587.2489 13.6054 -181842.5241 16606.8338 0.7782 0.0000 0.0000 -162950.5250 0.0000 -162950.5250 -162950.5250 0.0000 16901.0006 955.8494 609237.9502 16901.0006 955.8494 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.66664e+06 TO 3666.64 PRESSURE: 15 16676 290.219 12.9765 289.814 16805.6 -442.161 14.2495 -441.591 16571.2 GPRESSURE: 15 984.436 465.854 76.2576 200.174 698.014 -386.038 -39.2456 -133.607 396.337 ENERGY: 15 103.6154 487.8319 1585.6478 14.7367 -182703.1170 16219.7345 1.1196 0.0000 0.0000 -164290.4310 0.0000 -164290.4310 -164290.4310 0.0000 16684.2764 692.9292 609237.9502 16684.2764 692.9292 PRESSURE: 16 16436.4 306.701 21.2527 306.221 16593.6 -424.031 22.5113 -423.454 16372.3 GPRESSURE: 16 698.17 480.069 84.9801 215.281 439.798 -360.784 -27.42 -115.727 154.861 ENERGY: 16 211.4258 511.5742 1584.2812 16.1996 -183537.9177 15868.1507 1.6267 0.0000 0.0000 -165344.6596 0.0000 -165344.6596 -165344.6596 0.0000 16467.4342 430.9431 609237.9502 16467.4342 430.9431 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.35021e+06 TO 3350.21 PRESSURE: 17 16323.6 298.94 15.8084 298.387 16467.3 -418.485 17.1387 -417.912 16251.8 GPRESSURE: 17 545.884 474.051 74.4458 208.207 273.869 -356.211 -33.0574 -110.807 -4.59567 ENERGY: 17 101.7292 486.7221 1584.7343 16.0842 -184027.1153 15683.2971 1.4683 0.0000 0.0000 -166153.0802 0.0000 -166153.0802 -166153.0802 0.0000 16347.5758 271.7188 609237.9502 16347.5758 271.7188 PRESSURE: 18 16203.4 292.869 5.54783 292.244 16332.5 -410.008 6.94789 -409.434 16125.7 GPRESSURE: 18 386.814 469.816 59.0535 202.986 100.018 -348.777 -43.4237 -103.023 -169.039 ENERGY: 18 126.3168 477.8654 1585.2398 16.1435 -184507.6089 15507.8671 1.3815 0.0000 0.0000 -166792.7948 0.0000 -166792.7948 -166792.7948 0.0000 16220.5568 105.9312 609237.9502 16220.5568 105.9312 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.6003e+06 TO 2600.3 PRESSURE: 19 16066.4 284.813 18.677 284.04 16210.8 -402.269 20.0415 -401.75 16011 GPRESSURE: 19 208.937 459.824 71.2737 193.554 -61.6351 -337.121 -26.8617 -95.1694 -321.056 ENERGY: 19 99.6140 476.3664 1584.7070 16.4821 -185208.9491 15269.4136 1.5390 0.0000 0.0000 -167760.8270 0.0000 -167760.8270 -167760.8270 0.0000 16096.0493 -57.9180 609237.9502 16096.0493 -57.9180 LDB: ============= START OF LOAD BALANCING ============== 5.27738 LDB: ============== END OF LOAD BALANCING =============== 5.27756 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.27922 PRESSURE: 20 15927 279.447 26.8573 278.529 16087.1 -392.251 28.1853 -391.786 15896 GPRESSURE: 20 36.9092 459.76 74.6623 182.888 -227.192 -327.55 -14.0289 -83.9781 -478.613 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 176.9615 486.1031 1584.2553 16.9038 -185892.8159 15045.5574 1.7399 0.0000 0.0000 -168581.2948 0.0000 -168581.2948 -168581.2948 0.0000 15970.0374 -222.9653 609237.9502 15970.0374 -222.9653 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.55045e+06 TO 2550.45 PRESSURE: 21 15833.4 281.203 20.5927 280.211 15983 -388.022 21.9488 -387.556 15795.9 GPRESSURE: 21 -91.2453 463.98 63.9704 186.483 -366.301 -323.596 -20.1057 -80.1989 -612.79 ENERGY: 21 99.8168 474.4031 1584.4370 17.1082 -186301.5124 14921.2058 1.7517 0.0000 0.0000 -169202.7898 0.0000 -169202.7898 -169202.7898 0.0000 15870.7684 -356.7786 609237.9502 15870.7684 -356.7786 PRESSURE: 22 15732.9 286.133 9.55182 285.072 15872.6 -381.254 10.9364 -380.788 15691.5 GPRESSURE: 22 -225.649 471.37 48.4867 193.221 -511.079 -317.165 -30.874 -73.915 -750.824 ENERGY: 22 119.7259 472.3771 1584.6413 17.3707 -186703.7408 14801.6763 1.7969 0.0000 0.0000 -169706.1526 0.0000 -169706.1526 -169706.1526 0.0000 15765.6626 -495.8507 609237.9502 15765.6626 -495.8507 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.09676e+06 TO 2096.76 PRESSURE: 23 15639.7 274.285 22.2629 273.052 15793.3 -375.657 23.5833 -375.27 15617 GPRESSURE: 23 -352.981 457.715 60.4349 180.143 -623.535 -309.087 -15.0395 -67.9027 -855.891 ENERGY: 23 99.2610 471.4206 1584.3628 17.5001 -187294.8508 14632.7843 1.9227 0.0000 0.0000 -170487.5993 0.0000 -170487.5993 -170487.5993 0.0000 15683.3445 -610.8022 609237.9502 15683.3445 -610.8022 PRESSURE: 24 15542.4 265.864 30.5556 264.457 15710.8 -367.654 31.812 -367.344 15540.7 GPRESSURE: 24 -483.329 447.498 67.9451 170.457 -738.059 -298.681 -3.52579 -59.5349 -961.703 ENERGY: 24 167.3234 479.6775 1584.1287 17.6920 -187872.5028 14472.4241 2.0805 0.0000 0.0000 -171149.1765 0.0000 -171149.1765 -171149.1765 0.0000 15597.9498 -727.6971 609237.9502 15597.9498 -727.6971 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.1205e+06 TO 2120.5 PRESSURE: 25 15465.7 269.307 24.1222 267.822 15623.3 -365.067 25.3864 -364.764 15456.9 GPRESSURE: 25 -590.68 453.566 57.1823 175.984 -856.658 -296.319 -9.83479 -57.5834 -1075.98 ENERGY: 25 100.2063 470.4938 1584.2624 17.8922 -188219.7155 14381.7733 2.1188 0.0000 0.0000 -171662.9688 0.0000 -171662.9688 -171662.9688 0.0000 15515.2832 -841.1077 609237.9502 15515.2832 -841.1077 PRESSURE: 26 15382.2 276.425 13.3625 274.859 15530 -359.932 14.6351 -359.639 15368.6 GPRESSURE: 26 -704.309 463.281 42.094 185.113 -980.618 -291.442 -20.3852 -53.1135 -1194.23 ENERGY: 26 117.7450 469.8253 1584.4103 18.1404 -188562.0112 14294.1599 2.1830 0.0000 0.0000 -172075.5472 0.0000 -172075.5472 -172075.5472 0.0000 15426.9591 -959.7200 609237.9502 15426.9591 -959.7200 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.75643e+06 TO 1756.43 PRESSURE: 27 15314.2 263.533 25.6957 261.784 15475.4 -355.342 26.8835 -355.138 15317.5 GPRESSURE: 27 -801.292 448.565 53.8592 171.016 -1063.48 -285.112 -5.19836 -48.0129 -1270.99 ENERGY: 27 99.7284 469.5382 1584.2290 18.1819 -189071.0860 14165.7169 2.3044 0.0000 0.0000 -172731.3872 0.0000 -172731.3872 -172731.3872 0.0000 15369.0297 -1045.2538 609237.9502 15369.0297 -1045.2538 PRESSURE: 28 15241.4 254.462 33.8753 252.529 15416.8 -348.264 34.978 -348.152 15263.7 GPRESSURE: 28 -902.277 437.655 61.4672 160.667 -1149.3 -276.34 5.92628 -40.4619 -1349.53 ENERGY: 28 161.6840 477.5807 1584.0760 18.2788 -189569.9424 14042.9781 2.4516 0.0000 0.0000 -173282.8934 0.0000 -173282.8934 -173282.8934 0.0000 15307.2831 -1133.7025 609237.9502 15307.2831 -1133.7025 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.82398e+06 TO 1823.98 PRESSURE: 29 15176.7 258.539 27.6449 256.519 15341.2 -346.813 28.7426 -346.718 15191.3 GPRESSURE: 29 -994.36 444.356 51.0391 166.914 -1252.84 -275.104 -0.367188 -39.7364 -1449.4 ENERGY: 29 100.6998 469.3578 1584.1887 18.4576 -189869.2582 13973.6352 2.4980 0.0000 0.0000 -173720.4212 0.0000 -173720.4212 -173720.4212 0.0000 15236.4088 -1232.2017 609237.9502 15236.4088 -1232.2017 PRESSURE: 30 15105.5 266.587 17.2888 264.484 15259.9 -342.769 18.3799 -342.69 15114.6 GPRESSURE: 30 -1092.67 454.977 36.4901 177.043 -1361.65 -271.311 -10.6993 -36.4398 -1553.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 117.2122 468.9990 1584.3111 18.6811 -190164.8674 13906.4045 2.5655 0.0000 0.0000 -174066.6940 0.0000 -174066.6940 -174066.6940 0.0000 15159.9957 -1335.8816 609237.9502 15159.9957 -1335.8816 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.50946e+06 TO 1509.46 PRESSURE: 31 15054.1 253.23 29.3545 250.936 15221.3 -338.765 30.3483 -338.785 15078.6 GPRESSURE: 31 -1169.06 439.751 48.1868 162.447 -1424.7 -266.007 3.96585 -31.8907 -1611.2 ENERGY: 31 100.4766 469.2236 1584.1824 18.6705 -190611.2929 13804.1681 2.6861 0.0000 0.0000 -174631.8855 0.0000 -174631.8855 -174631.8855 0.0000 15117.9984 -1401.6536 609237.9502 15117.9984 -1401.6536 PRESSURE: 32 14997.6 243.936 37.4081 241.452 15178.4 -332.215 38.3046 -332.337 15039.6 GPRESSURE: 32 -1249.97 428.545 55.8873 151.837 -1491.25 -258.19 14.7125 -24.8232 -1671.4 ENERGY: 32 158.5457 477.2338 1584.0736 18.7118 -191049.5690 13706.0747 2.8281 0.0000 0.0000 -175102.1013 0.0000 -175102.1013 -175102.1013 0.0000 15071.8216 -1470.8757 609237.9502 15071.8216 -1470.8757 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.60811e+06 TO 1608.11 PRESSURE: 33 14941.7 248.502 31.3917 245.928 15111.3 -331.501 32.2705 -331.647 14975.5 GPRESSURE: 33 -1330.7 435.666 45.8301 158.607 -1583.58 -257.667 8.43969 -24.869 -1760.59 ENERGY: 33 101.3690 469.4672 1584.1679 18.8723 -191311.1562 13651.2393 2.8787 0.0000 0.0000 -175483.1617 0.0000 -175483.1617 -175483.1617 0.0000 15009.5115 -1558.2921 609237.9502 15009.5115 -1558.2921 PRESSURE: 34 14879.3 257.225 21.3773 254.563 15038.8 -328.184 22.239 -328.354 14907.1 GPRESSURE: 34 -1417.63 446.887 31.799 169.436 -1681.15 -254.571 -1.74038 -22.3326 -1853.88 ENERGY: 34 117.3378 469.1500 1584.2690 19.0758 -191569.8446 13597.9728 2.9470 0.0000 0.0000 -175779.0922 0.0000 -175779.0922 -175779.0922 0.0000 14941.7372 -1650.8844 609237.9502 14941.7372 -1650.8844 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.32267e+06 TO 1322.67 PRESSURE: 35 14839.8 243.64 33.2349 240.783 15011.3 -324.587 33.9884 -324.86 14881.7 GPRESSURE: 35 -1479.11 431.339 43.4847 154.574 -1730.06 -249.965 12.5019 -18.1816 -1898.34 ENERGY: 35 101.3442 469.7178 1584.1756 19.0298 -191967.0241 13513.9785 3.0672 0.0000 0.0000 -176275.7109 0.0000 -176275.7109 -176275.7109 0.0000 14910.9202 -1702.5046 609237.9502 14910.9202 -1702.5046 PRESSURE: 36 14794.7 234.27 41.1505 231.219 14979.4 -318.406 41.7979 -318.785 14852.9 GPRESSURE: 36 -1545.45 419.95 51.2543 143.825 -1782.86 -242.792 22.9011 -11.4728 -1945.52 ENERGY: 36 156.9822 477.7143 1584.0973 19.0333 -192357.6838 13433.1743 3.2055 0.0000 0.0000 -176683.4769 0.0000 -176683.4769 -176683.4769 0.0000 14875.6865 -1757.9425 609237.9502 14875.6865 -1757.9425 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.4455e+06 TO 1445.5 PRESSURE: 37 14745.5 239.256 35.3053 236.115 14918.9 -318.19 35.9287 -318.6 14795.2 GPRESSURE: 37 -1617.48 427.394 41.5449 151.05 -1866.53 -242.729 16.6261 -12.0202 -2026.48 ENERGY: 37 102.1590 470.1772 1584.1741 19.1799 -192588.9507 13388.7333 3.2589 0.0000 0.0000 -177021.2685 0.0000 -177021.2685 -177021.2685 0.0000 14819.8610 -1836.8290 609237.9502 14819.8610 -1836.8290 PRESSURE: 38 14689.7 248.534 25.6461 245.302 14852.9 -315.358 26.2447 -315.797 14733 GPRESSURE: 38 -1695.88 439.345 28.3185 162.397 -1955.37 -239.979 6.62863 -10.1452 -2111.82 ENERGY: 38 117.7955 469.8154 1584.2560 19.3682 -192818.6107 13345.5127 3.3272 0.0000 0.0000 -177278.5356 0.0000 -177278.5356 -177278.5356 0.0000 14758.5341 -1921.0239 609237.9502 14758.5341 -1921.0239 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.1768e+06 TO 1176.8 PRESSURE: 39 14658.6 234.799 37.5463 231.371 14833.7 -312.064 38.0324 -312.614 14715.1 GPRESSURE: 39 -1746.42 424.002 40.7115 147.258 -1993.62 -235.695 20.7351 -6.61549 -2146.81 ENERGY: 39 102.2675 470.6134 1584.1892 19.2969 -193177.5385 13274.8925 3.4471 0.0000 0.0000 -177722.8320 0.0000 -177722.8320 -177722.8320 0.0000 14735.7992 -1962.2816 609237.9502 14735.7992 -1962.2816 PRESSURE: 40 14622 225.4 45.5375 221.778 14809.7 -306.168 45.9116 -306.826 14693.7 GPRESSURE: 40 -1805.55 417.962 46.7942 135.822 -2040.37 -229.687 36.1868 -1.13066 -2194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.211378, 0.00413004/step Wall: 0.211378, 0.00413004/step, 0.00224858 hours remaining, 207.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 156.4095 478.5979 1584.1344 19.2737 -193531.0825 13206.8399 3.5825 0.0000 0.0000 -178082.2446 0.0000 -178082.2446 -178082.2446 0.0000 14708.4508 -2013.3075 609237.9502 14708.4508 -2013.3075 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.31883e+06 TO 1318.83 PRESSURE: 41 14577.7 230.762 39.9272 227.048 14754.4 -306.257 40.2716 -306.95 14640.8 GPRESSURE: 41 -1870.92 426 37.7587 143.419 -2117.12 -229.774 30.004 -2.18453 -2268.69 ENERGY: 41 103.0188 471.1690 1584.1954 19.4092 -193738.2653 13170.1551 3.6377 0.0000 0.0000 -178386.6801 0.0000 -178386.6801 -178386.6801 0.0000 14657.6336 -2085.5757 609237.9502 14657.6336 -2085.5757 PRESSURE: 42 14527 240.503 30.4142 236.698 14693.5 -303.719 30.7277 -304.445 14583.7 GPRESSURE: 42 -1942.51 438.349 24.846 155.285 -2199.19 -227.256 20.0135 -0.633513 -2347.45 ENERGY: 42 118.4211 470.7295 1584.2604 19.5859 -193943.6393 13134.4643 3.7057 0.0000 0.0000 -178612.4723 0.0000 -178612.4723 -178612.4723 0.0000 14601.4107 -2163.0501 609237.9502 14601.4107 -2163.0501 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.05927e+06 TO 1059.27 PRESSURE: 43 14502.7 226.635 42.187 222.636 14680.5 -300.657 42.386 -301.493 14571.5 GPRESSURE: 43 -1984.36 422.729 37.2463 140.035 -2229.29 -223.313 33.8491 2.68694 -2374.86 ENERGY: 43 103.2162 471.6886 1584.2150 19.4963 -194270.2856 13074.0444 3.8252 0.0000 0.0000 -179013.7998 0.0000 -179013.7998 -179013.7998 0.0000 14584.8977 -2196.1694 609237.9502 14584.8977 -2196.1694 PRESSURE: 44 14472.6 217.201 50.0342 213.007 14662.5 -294.986 50.1197 -295.936 14555.9 GPRESSURE: 44 -2031.52 411.49 45.7529 129.111 -2263.84 -216.778 43.8648 8.59484 -2405.39 ENERGY: 44 156.4761 479.6663 1584.1798 19.4536 -194592.4159 13015.7424 3.9582 0.0000 0.0000 -179332.9395 0.0000 -179332.9395 -179332.9395 0.0000 14563.6560 -2233.5844 609237.9502 14563.6560 -2233.5844 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.2184e+06 TO 1218.4 PRESSURE: 45 14432.5 222.879 44.4961 218.594 14611.4 -295.284 44.5472 -296.271 14507.1 GPRESSURE: 45 -2091.33 419.763 36.9312 137.071 -2334.91 -217.002 37.6147 7.35309 -2474.68 ENERGY: 45 103.9164 472.2750 1584.2271 19.5804 -194779.0675 12985.0167 4.0145 0.0000 0.0000 -179610.0374 0.0000 -179610.0374 -179610.0374 0.0000 14516.9696 -2300.3066 609237.9502 14516.9696 -2300.3066 PRESSURE: 46 14385.9 232.996 35.048 228.619 14554.7 -292.948 35.0656 -293.972 14454 GPRESSURE: 46 -2157.37 432.401 24.227 149.353 -2411.38 -214.621 27.5589 8.72222 -2548.07 ENERGY: 46 119.1269 471.7443 1584.2777 19.7478 -194964.2580 12955.1021 4.0819 0.0000 0.0000 -179810.1773 0.0000 -179810.1773 -179810.1773 0.0000 14464.8679 -2372.2750 609237.9502 14464.8679 -2372.2750 PRESSURE: 47 14333.1 247.493 21.7388 243.025 14492.5 -288.02 21.7249 -289.079 14396.8 GPRESSURE: 47 -2229.51 449.344 7.68047 165.871 -2493.23 -209.679 13.7467 12.669 -2625.45 ENERGY: 47 200.5962 479.1395 1584.3328 19.9890 -195147.9073 12926.0455 4.1604 0.0000 0.0000 -179933.6440 0.0000 -179933.6440 -179933.6440 0.0000 14407.4537 -2449.3957 609237.9502 14407.4537 -2449.3957 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.52908e+06 TO 1529.08 PRESSURE: 48 14343.8 230.357 36.5313 225.796 14513.1 -289.568 36.4533 -290.689 14415.1 GPRESSURE: 48 -2222.34 430.197 24.0731 147.243 -2475.74 -210.644 29.8819 11.6489 -2609.07 ENERGY: 48 119.0555 472.1440 1584.2962 19.7795 -195278.6810 12902.0412 4.2046 0.0000 0.0000 -180177.1600 0.0000 -180177.1600 -180177.1600 0.0000 14424.0052 -2435.7149 609237.9502 14424.0052 -2435.7149 PRESSURE: 49 14347.9 217.721 47.4382 213.065 14527.9 -288.507 47.298 -289.689 14429.1 GPRESSURE: 49 -2221.62 415.47 36.6104 132.971 -2464.03 -209.041 42.2404 13.2211 -2596.92 ENERGY: 49 104.5173 473.1094 1584.2627 19.6522 -195408.7265 12878.5686 4.2589 0.0000 0.0000 -180344.3573 0.0000 -180344.3573 -180344.3573 0.0000 14434.9816 -2427.5234 609237.9502 14434.9816 -2427.5234 PRESSURE: 50 14345.5 209.618 54.4237 204.869 14536.8 -284.806 54.2198 -286.049 14438.7 GPRESSURE: 50 -2227.41 405.212 45.2587 123.115 -2458.13 -204.829 50.7786 17.4044 -2589.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 158.4924 480.9604 1584.2313 19.5703 -195538.0218 12855.6224 4.3233 0.0000 0.0000 -180434.8217 0.0000 -180434.8217 -180434.8217 0.0000 14440.3389 -2424.8600 609237.9502 14440.3389 -2424.8600 PRESSURE: 51 14336.3 206.132 57.4286 201.29 14539.7 -278.43 57.1613 -279.735 14443.9 GPRESSURE: 51 -2239.82 399.514 49.9548 117.771 -2458.14 -197.972 55.4405 24.2361 -2585.53 ENERGY: 51 282.3354 494.7605 1584.2029 19.5163 -195666.6566 12833.1603 4.3978 0.0000 0.0000 -180448.2834 0.0000 -180448.2834 -180448.2834 0.0000 14439.9693 -2427.8311 609237.9502 14439.9693 -2427.8311 PRESSURE: 52 14320.4 207.28 56.3975 202.344 14536.6 -269.337 56.0683 -270.701 14444.7 GPRESSURE: 52 -2258.86 398.384 50.6601 116.976 -2464.07 -188.414 56.1552 33.7675 -2586.4 ENERGY: 52 477.2267 513.7068 1584.1804 19.4811 -195794.5026 12811.1847 4.4823 0.0000 0.0000 -180384.2405 0.0000 -180384.2405 -180384.2405 0.0000 14433.8733 -2436.4420 609237.9502 14433.8733 -2436.4420 LINE MINIMIZER BRACKET: DX 0.00018412 0.00018412 DU -13.4616 64.0429 DUDX -282509 137215 558748 PRESSURE: 53 14340 206.752 56.8845 201.94 14539.4 -280.808 56.6381 -282.093 14442.7 GPRESSURE: 53 -2235.04 400.861 48.8527 119.01 -2457.49 -200.509 54.3444 21.7128 -2586.2 ENERGY: 53 234.1843 489.6563 1584.2117 19.5315 -195624.7980 12840.4290 4.3724 0.0000 0.0000 -180452.4129 0.0000 -180452.4129 -180452.4129 0.0000 14440.7140 -2426.2466 609237.9502 14440.7140 -2426.2466 LINE MINIMIZER BRACKET: DX 0.000124061 6.00585e-05 DU -17.5912 4.12955 DUDX -282509 82.6134 137215 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.65026e+06 TO 1650.26 PRESSURE: 54 14316 209.993 53.8141 205.129 14504.1 -283.778 53.5542 -285.079 14407.7 GPRESSURE: 54 -2273.01 406.592 42.9206 124.534 -2507.09 -203.47 50.2366 17.918 -2636.15 ENERGY: 54 134.1276 478.0458 1584.2479 19.6189 -195731.9554 12824.4497 4.3976 0.0000 0.0000 -180687.0679 0.0000 -180687.0679 -180687.0679 0.0000 14409.2731 -2472.0851 609237.9502 14409.2731 -2472.0851 PRESSURE: 55 14285.4 217.724 46.768 212.809 14462.8 -284.101 46.4939 -285.418 14368.3 GPRESSURE: 55 -2317.49 416.75 33.0441 134.443 -2562.53 -203.813 42.258 16.7486 -2690.56 ENERGY: 55 102.5001 472.6212 1584.2843 19.7300 -195838.6750 12808.8629 4.4322 0.0000 0.0000 -180846.2443 0.0000 -180846.2443 -180846.2443 0.0000 14372.1536 -2523.5253 609237.9502 14372.1536 -2523.5253 PRESSURE: 56 14248.3 229.904 35.8134 224.936 14415.7 -281.807 35.5253 -283.143 14324.3 GPRESSURE: 56 -2368.39 431.285 19.2821 148.674 -2623.71 -201.575 30.4743 18.166 -2749.35 ENERGY: 56 137.8776 474.3610 1584.3206 19.8811 -195944.8757 12793.6812 4.4761 0.0000 0.0000 -180930.2781 0.0000 -180930.2781 -180930.2781 0.0000 14329.4358 -2580.4824 609237.9502 14329.4358 -2580.4824 PRESSURE: 57 14204.7 246.472 20.9682 241.453 14362.8 -276.929 20.6654 -278.281 14276 GPRESSURE: 57 -2425.66 450.128 1.65647 167.143 -2690.61 -196.794 14.9091 22.1498 -2812.43 ENERGY: 57 238.6939 484.3780 1584.3582 20.1080 -196050.5930 12778.9303 4.5294 0.0000 0.0000 -180939.5952 0.0000 -180939.5952 -180939.5952 0.0000 14281.1871 -2642.9039 609237.9502 14281.1871 -2642.9039 PRESSURE: 58 14154.9 267.378 2.2639 262.307 14304.2 -269.501 1.94745 -270.872 14223.4 GPRESSURE: 58 -2489.18 473.19 -19.8123 189.73 -2763.21 -189.526 -4.40691 28.6748 -2879.77 ENERGY: 58 403.2768 503.8738 1584.4034 20.4999 -196155.7983 12764.6505 4.5921 0.0000 0.0000 -180874.5019 0.0000 -180874.5019 -180874.5019 0.0000 14227.5002 -2710.7230 609237.9502 14227.5002 -2710.7230 LINE MINIMIZER BRACKET: DX 0.000165209 0.000165209 DU -9.31709 65.0933 DUDX -282274 168856 618077 PRESSURE: 59 14221.8 239.749 26.9733 234.747 14383.3 -279.045 26.6753 -280.393 14294.6 GPRESSURE: 59 -2403.47 442.561 8.69939 159.727 -2664.87 -198.869 21.1687 20.3674 -2788.29 ENERGY: 59 193.3434 479.5781 1584.3438 20.0103 -196011.0524 12784.4080 4.5083 0.0000 0.0000 -180944.8606 0.0000 -180944.8606 -180944.8606 0.0000 14299.9101 -2618.8749 609237.9502 14299.9101 -2618.8749 LINE MINIMIZER BRACKET: DX 0.000103286 6.19232e-05 DU -14.5825 5.26539 DUDX -282274 19.1612 168856 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.39863e+06 TO 1398.63 PRESSURE: 60 14233.1 222.81 41.5106 217.716 14404.4 -280.472 41.1498 -281.883 14313.4 GPRESSURE: 60 -2396.8 424.914 25.5384 145.166 -2649.87 -199.854 37.5115 15.0376 -2769.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 116.7943 473.1014 1584.3247 19.8391 -196136.3994 12762.4094 4.5554 0.0000 0.0000 -181175.3752 0.0000 -181175.3752 -181175.3752 0.0000 14316.9659 -2605.4808 609237.9502 14316.9659 -2605.4808 PRESSURE: 61 14237.9 210.365 52.1317 205.176 14419.6 -279.274 51.709 -280.743 14327.9 GPRESSURE: 61 -2395.16 410.332 37.8528 131.061 -2637.53 -198.139 49.5663 16.7468 -2756.97 ENERGY: 61 106.8009 474.5192 1584.3064 19.7299 -196261.1003 12740.9121 4.6114 0.0000 0.0000 -181330.2204 0.0000 -181330.2204 -181330.2204 0.0000 14328.4686 -2596.5564 609237.9502 14328.4686 -2596.5564 PRESSURE: 62 14236.1 202.463 58.7624 197.178 14428.9 -275.43 58.2776 -276.958 14338 GPRESSURE: 62 -2399.94 400.221 46.2 121.389 -2631.06 -193.81 57.7362 21.0713 -2748.54 ENERGY: 62 164.8881 482.7517 1584.2888 19.6557 -196385.2038 12719.8997 4.6763 0.0000 0.0000 -181409.0435 0.0000 -181409.0435 -181409.0435 0.0000 14334.3338 -2593.1800 609237.9502 14334.3338 -2593.1800 PRESSURE: 63 14227.8 199.143 61.3903 193.764 14432.2 -268.896 60.8424 -270.488 14343.6 GPRESSURE: 63 -2411.23 394.635 50.5909 116.194 -2630.44 -186.808 62.0051 28.0534 -2744.48 ENERGY: 63 292.4277 496.8607 1584.2730 19.6035 -196508.5819 12699.3513 4.7502 0.0000 0.0000 -181411.3156 0.0000 -181411.3156 -181411.3156 0.0000 14334.5293 -2595.3831 609237.9502 14334.5293 -2595.3831 PRESSURE: 64 14212.8 200.455 59.9225 194.982 14429.5 -259.657 59.3115 -261.311 14344.7 GPRESSURE: 64 -2429.05 393.618 50.9208 115.539 -2635.79 -177.118 62.2663 37.7242 -2744.84 ENERGY: 64 490.6238 516.0447 1584.2614 19.5666 -196631.2516 12679.2532 4.8330 0.0000 0.0000 -181336.6690 0.0000 -181336.6690 -181336.6690 0.0000 14329.0011 -2603.2304 609237.9502 14329.0011 -2603.2304 LINE MINIMIZER BRACKET: DX 0.000191796 0.000191796 DU -2.27207 74.6466 DUDX -211562 188387 590255 PRESSURE: 65 14232.6 200.125 60.6639 194.791 14431.4 -272.304 60.1453 -273.867 14341.5 GPRESSURE: 65 -2405.09 396.69 49.0297 118.071 -2629.98 -190.432 60.4931 24.4365 -2745.84 ENERGY: 65 223.6987 489.5447 1584.2801 19.6258 -196450.5677 12708.9628 4.7143 0.0000 0.0000 -181419.7412 0.0000 -181419.7412 -181419.7412 0.0000 14335.1572 -2593.6377 609237.9502 14335.1572 -2593.6377 LINE MINIMIZER BRACKET: DX 0.000101572 9.02247e-05 DU -10.6977 8.42566 DUDX -211562 -17.5158 188387 LINE MINIMIZER REDUCING GRADIENT FROM 1.51463e+06 TO 1514.63 PRESSURE: 66 14009 186.684 70.3684 180.124 14209.4 -252.932 69.1901 -255.167 14135.2 GPRESSURE: 66 -2760.78 385.732 49.5535 109.195 -2983.58 -166.25 74.1034 40.8749 -3081.23 ENERGY: 66 203.9981 490.2502 1584.5879 19.9095 -198246.1467 12450.1398 5.5875 0.0000 0.0000 -183491.6737 0.0000 -183491.6737 -183491.6737 0.0000 14117.8372 -2941.8630 609237.9502 14117.8372 -2941.8630 PRESSURE: 67 13821.1 173.371 81.2682 165.582 14023.8 -233.577 79.4319 -236.484 13966.1 GPRESSURE: 67 -3066.72 375.332 51.1884 100.624 -3286.24 -141.094 88.328 57.7291 -3366.04 ENERGY: 67 187.8464 493.2813 1585.3588 20.3210 -199883.7646 12256.7325 6.5781 0.0000 0.0000 -185333.6465 0.0000 -185333.6465 -185333.6465 0.0000 13937.0008 -3239.6641 609237.9502 13937.0008 -3239.6641 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.00481e+06 TO 1004.81 PRESSURE: 68 13798.5 178.056 75.3837 170.209 13989.4 -235.449 73.5339 -238.381 13930.5 GPRESSURE: 68 -3102.65 382.139 42.6572 107.664 -3334.58 -142.99 81.2756 54.9129 -3416.5 ENERGY: 68 117.0929 484.2854 1585.4438 20.3583 -199972.2458 12245.4138 6.6072 0.0000 0.0000 -185513.0445 0.0000 -185513.0445 -185513.0445 0.0000 13906.1405 -3284.5757 609237.9502 13906.1405 -3284.5757 PRESSURE: 69 13769 187.01 65.5793 179.104 13949.3 -234.657 63.717 -237.608 13890.1 GPRESSURE: 69 -3145.45 393.151 30.2438 118.862 -3388.51 -142.262 70.4077 54.7302 -3471.71 ENERGY: 69 115.6968 482.0376 1585.5285 20.4212 -200060.3963 12234.4314 6.6504 0.0000 0.0000 -185615.6305 0.0000 -185615.6305 -185615.6305 0.0000 13869.4867 -3335.2241 609237.9502 13869.4867 -3335.2241 PRESSURE: 70 13732.6 200.202 51.9121 192.238 13903.7 -231.195 50.0379 -234.169 13845 GPRESSURE: 70 -3195.07 408.338 14.0032 134.166 -3447.98 -138.915 55.797 57.1816 -3531.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 182.2296 487.5542 1585.6127 20.5292 -200148.2005 12223.8044 6.7075 0.0000 0.0000 -185641.7629 0.0000 -185641.7629 -185641.7629 0.0000 13827.0995 -3391.5528 609237.9502 13827.0995 -3391.5528 PRESSURE: 71 13689.4 217.595 34.3985 209.574 13852.4 -225.124 32.5127 -228.119 13795.3 GPRESSURE: 71 -3251.4 427.636 -6.05104 153.505 -3512.96 -133.006 37.4657 62.2177 -3596.15 ENERGY: 71 315.1264 501.9700 1585.6985 20.7275 -200235.7029 12213.5547 6.7788 0.0000 0.0000 -185591.8471 0.0000 -185591.8471 -185591.8471 0.0000 13779.0486 -3453.5056 609237.9502 13779.0486 -3453.5056 LINE MINIMIZER BRACKET: DX 0.000216873 0.000216873 DU -26.1324 49.9158 DUDX -296507 54985.6 404832 PRESSURE: 72 13738.7 197.855 54.299 189.9 13911.2 -231.906 52.4262 -234.874 13852.4 GPRESSURE: 72 -3186.85 405.684 16.7907 131.497 -3438.3 -139.601 58.3252 56.635 -3521.92 ENERGY: 72 167.3804 486.1318 1585.5995 20.5080 -200134.4766 12225.4399 6.6977 0.0000 0.0000 -185642.7194 0.0000 -185642.7194 -185642.7194 0.0000 13834.1118 -3382.3581 609237.9502 13834.1118 -3382.3581 LINE MINIMIZER BRACKET: DX 0.000182896 3.39777e-05 DU -27.0889 0.956521 DUDX -296507 29.5664 54985.6 LINE MINIMIZER REDUCING GRADIENT FROM 904860 TO 904.86 PRESSURE: 73 13571 180.264 55.5762 170.871 13751.8 -213.996 52.9174 -217.817 13686.5 GPRESSURE: 73 -3481.7 385.17 14.5145 121.632 -3728.1 -116.029 61.2276 70.3006 -3817.69 ENERGY: 73 161.4747 486.2129 1585.9230 20.2087 -201726.8998 12021.2420 7.6748 0.0000 0.0000 -187444.1637 0.0000 -187444.1637 -187444.1637 0.0000 13669.7448 -3675.8275 609237.9502 13669.7448 -3675.8275 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 770056 TO 770.056 PRESSURE: 74 13583.7 167.515 68.3651 158.009 13775.6 -214.523 65.6219 -218.427 13709.4 GPRESSURE: 74 -3470.4 369.935 29.5399 107.686 -3705.29 -115.829 75.1043 70.0439 -3794.35 ENERGY: 74 111.5279 483.4350 1585.7687 20.0582 -201826.1421 12008.9555 7.7297 0.0000 0.0000 -187608.6672 0.0000 -187608.6672 -187608.6672 0.0000 13689.5506 -3656.6796 609237.9502 13689.5506 -3656.6796 PRESSURE: 75 13588.6 158.919 77.4655 149.304 13793.4 -212.614 74.6389 -216.603 13727.6 GPRESSURE: 75 -3466.83 358.798 40.9254 97.7814 -3688.39 -113.253 85.431 72.1779 -3775.71 ENERGY: 75 135.4527 488.3664 1585.6185 19.9783 -201924.8970 11997.0701 7.8050 0.0000 0.0000 -187690.6058 0.0000 -187690.6058 -187690.6058 0.0000 13703.1954 -3643.6434 609237.9502 13703.1954 -3643.6434 PRESSURE: 76 13585.7 154.491 82.7889 144.765 13805.1 -208.2 79.8774 -212.275 13740.9 GPRESSURE: 76 -3471.07 351.786 48.5881 91.9437 -3677.54 -108.222 92.0973 76.7705 -3761.87 ENERGY: 76 234.5467 500.0397 1585.4717 19.9408 -202023.3593 11985.5591 7.9007 0.0000 0.0000 -187689.9005 0.0000 -187689.9005 -187689.9005 0.0000 13710.5736 -3636.8285 609237.9502 13710.5736 -3636.8285 LINE MINIMIZER BRACKET: DX 0.00026698 0.00026698 DU -81.9386 0.705253 DUDX -461821 -152388 158088 PRESSURE: 77 13588.2 156.23 80.5626 146.559 13799.9 -210.75 77.6943 -214.781 13734.8 GPRESSURE: 77 -3467.94 354.844 45.1635 94.4081 -3682.32 -111.083 89.1732 74.1353 -3768.31 ENERGY: 77 174.6906 493.3149 1585.5459 19.9557 -201973.3722 11991.3667 7.8495 0.0000 0.0000 -187700.6488 0.0000 -187700.6488 -187700.6488 0.0000 13707.5991 -3639.5222 609237.9502 13707.5991 -3639.5222 LINE MINIMIZER BRACKET: DX 0.000131215 0.000135765 DU -10.043 10.7483 DUDX -152388 93.732 158088 LINE MINIMIZER REDUCING GRADIENT FROM 801982 TO 801.982 PRESSURE: 78 13415.4 145.919 84.0848 134.861 13635.7 -195.435 80.5209 -200.357 13577.2 GPRESSURE: 78 -3758.42 340.779 45.3472 92.9777 -3964.6 -92.7218 93.0005 82.6253 -4041.52 ENERGY: 78 171.6984 491.9422 1585.8023 20.4341 -203473.2832 11849.8922 8.8944 0.0000 0.0000 -189344.6198 0.0000 -189344.6198 -189344.6198 0.0000 13542.7719 -3921.5117 609237.9502 13542.7719 -3921.5117 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 697292 TO 697.292 PRESSURE: 79 13405.5 149.828 73.9963 138.711 13608.8 -195.404 70.4465 -200.339 13545.1 GPRESSURE: 79 -3782.25 347.016 32.6419 99.5911 -4006.97 -92.5875 81.3045 82.5414 -4091.83 ENERGY: 79 113.6799 484.6367 1586.0802 20.3150 -203558.5271 11842.5686 8.9166 0.0000 0.0000 -189502.3301 0.0000 -189502.3301 -189502.3301 0.0000 13519.8043 -3960.3536 609237.9502 13519.8043 -3960.3536 PRESSURE: 80 13385.5 157.347 60.6539 146.17 13574.9 -193.658 57.1163 -198.608 13508.3 GPRESSURE: 80 -3819.46 356.49 22.0821 108.098 -4061.9 -89.4374 70.9645 87.1271 -4149.99 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.359677, 0.00370747/step Wall: 0.359677, 0.00370747/step, 0.00197732 hours remaining, 208.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 142.3296 485.6971 1586.3622 20.2386 -203643.4472 11835.7278 8.9704 0.0000 0.0000 -189564.1215 0.0000 -189564.1215 -189564.1215 0.0000 13489.5952 -4010.4510 609237.9502 13489.5952 -4010.4510 PRESSURE: 81 13355.5 168.434 44.1459 157.198 13534.1 -190.231 40.6224 -195.196 13466.9 GPRESSURE: 81 -3863.56 369.89 3.1934 121.732 -4118.15 -86.0767 53.3033 90.2732 -4209.52 ENERGY: 81 256.8636 495.9695 1586.6493 20.2287 -203728.1198 11829.3742 9.0557 0.0000 0.0000 -189529.9788 0.0000 -189529.9788 -189529.9788 0.0000 13452.1568 -4063.7429 609237.9502 13452.1568 -4063.7429 LINE MINIMIZER BRACKET: DX 0.000294791 0.000294791 DU -61.7913 34.1427 DUDX -372400 -47132.2 277917 PRESSURE: 82 13381.8 158.727 58.4624 147.541 13569.5 -193.269 54.9262 -198.224 13502.6 GPRESSURE: 82 -3825.23 358.206 19.5402 109.849 -4069.6 -89.0521 68.5915 87.4769 -4158.32 ENERGY: 82 153.6054 486.5889 1586.4034 20.2323 -203655.7293 11834.7795 8.9808 0.0000 0.0000 -189565.1390 0.0000 -189565.1390 -189565.1390 0.0000 13484.6259 -4017.7135 609237.9502 13484.6259 -4017.7135 LINE MINIMIZER BRACKET: DX 4.26325e-05 0.000252158 DU -1.01753 35.1603 DUDX -47132.2 -105.736 277917 LINE MINIMIZER REDUCING GRADIENT FROM 630487 TO 630.487 PRESSURE: 83 13354.1 146.641 57.8741 134.717 13540.9 -189.855 53.9963 -195.246 13466.9 GPRESSURE: 83 -3916.63 344.784 19.636 103.662 -4164.79 -80.9483 66.6165 91.0152 -4267.86 ENERGY: 83 164.3984 490.2113 1586.8992 19.6852 -204392.7430 11770.8587 9.4762 0.0000 0.0000 -190351.2141 0.0000 -190351.2141 -190351.2141 0.0000 13453.9624 -4116.4295 609237.9502 13453.9624 -4116.4295 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 607611 TO 607.611 PRESSURE: 84 13351.2 139.672 69.0043 127.658 13548.5 -188.84 65.0354 -194.324 13478.1 GPRESSURE: 84 -3920.82 334.613 32.2311 94.77 -4157.29 -79.9235 78.9455 90.5642 -4252.57 ENERGY: 84 117.8854 487.5770 1586.6104 19.6759 -204486.6323 11763.9670 9.5499 0.0000 0.0000 -190501.3666 0.0000 -190501.3666 -190501.3666 0.0000 13459.2863 -4110.2253 609237.9502 13459.2863 -4110.2253 PRESSURE: 85 13336.8 135.432 79.042 123.329 13550.2 -187.655 74.9815 -193.229 13486.6 GPRESSURE: 85 -3936.89 327.237 43.9837 88.6217 -4155.66 -78.9028 90.4998 90.1268 -4239.82 ENERGY: 85 150.9449 492.2717 1586.3308 19.7303 -204580.2405 11757.6466 9.6529 0.0000 0.0000 -190563.6632 0.0000 -190563.6632 -190563.6632 0.0000 13457.8765 -4110.7879 609237.9502 13457.8765 -4110.7879 PRESSURE: 86 13311.2 133.94 87.6757 121.748 13546 -186.191 83.5231 -191.857 13492.3 GPRESSURE: 86 -3964.49 322.706 54.5206 85.2621 -4159.96 -77.7084 100.864 89.8691 -4229.68 ENERGY: 86 261.3205 504.7610 1586.0574 19.8372 -204673.4887 11751.9141 9.7853 0.0000 0.0000 -190539.8132 0.0000 -190539.8132 -190539.8132 0.0000 13449.8449 -4118.0428 609237.9502 13449.8449 -4118.0428 LINE MINIMIZER BRACKET: DX 0.000320147 0.000320147 DU -62.2966 23.85 DUDX -331203 -58717.8 207785 PRESSURE: 87 13332.1 134.853 81.077 122.731 13549.8 -187.361 76.9957 -192.954 13488.1 GPRESSURE: 87 -3941.99 325.977 46.4228 87.6278 -4156.07 -78.6586 92.8954 90.0507 -4237.36 ENERGY: 87 168.7269 494.3308 1586.2701 19.7496 -204600.8119 11756.3332 9.6796 0.0000 0.0000 -190565.7219 0.0000 -190565.7219 -190565.7219 0.0000 13456.6756 -4111.8098 609237.9502 13456.6756 -4111.8098 LINE MINIMIZER BRACKET: DX 7.05565e-05 0.000249591 DU -2.05861 25.9086 DUDX -58717.8 610.47 207785 PRESSURE: 88 13332.6 134.912 80.8775 122.791 13549.9 -187.392 76.7986 -192.984 13488 GPRESSURE: 88 -3941.45 326.108 46.1805 87.7295 -4156.03 -78.6859 92.6611 90.0567 -4237.6 ENERGY: 88 166.7803 494.1077 1586.2762 19.7475 -204598.7425 11756.4635 9.6768 0.0000 0.0000 -190565.6905 0.0000 -190565.6905 -190565.6905 0.0000 13456.8127 -4111.6911 609237.9502 13456.8127 -4111.6911 LINE MINIMIZER BRACKET: DX 7.05565e-06 0.000249591 DU -0.0313625 25.9086 DUDX -5309.53 610.47 207785 PRESSURE: 89 13332.1 134.863 81.0578 122.741 13549.9 -187.366 76.977 -192.961 13488.1 GPRESSURE: 89 -3941.94 325.997 46.4008 87.6398 -4156.07 -78.6628 92.8748 90.0475 -4237.38 ENERGY: 89 168.5305 494.3083 1586.2707 19.7494 -204600.5953 11756.3471 9.6793 0.0000 0.0000 -190565.7100 0.0000 -190565.7100 -190565.7100 0.0000 13456.6923 -4111.7949 609237.9502 13456.6923 -4111.7949 LINE MINIMIZER BRACKET: DX 7.05565e-07 0.000249591 DU -0.0118593 25.9086 DUDX 18.6204 610.47 207785 PRESSURE: 90 13332.1 134.853 81.0767 122.731 13549.8 -187.361 76.9958 -192.954 13488.1 GPRESSURE: 90 -3941.99 325.977 46.4225 87.6277 -4156.07 -78.6585 92.8955 90.0506 -4237.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 168.7269 494.3308 1586.2701 19.7496 -204600.8128 11756.3331 9.6796 0.0000 0.0000 -190565.7227 0.0000 -190565.7227 -190565.7227 0.0000 13456.6756 -4111.8097 609237.9502 13456.6756 -4111.8097 LINE MINIMIZER REDUCING GRADIENT FROM 627558 TO 627.558 PRESSURE: 91 13260.1 136.366 84.5958 123.969 13490.8 -182.003 80.3548 -187.85 13435.3 GPRESSURE: 91 -4045.59 325.428 48.9037 90.6494 -4244.79 -75.0978 97.3428 90.9584 -4313.18 ENERGY: 91 165.0804 495.5779 1586.3429 20.1497 -204984.9110 11732.8650 9.9761 0.0000 0.0000 -190974.9189 0.0000 -190974.9189 -190974.9189 0.0000 13395.3975 -4201.1870 609237.9502 13395.3975 -4201.1870 PRESSURE: 92 13187.9 137.67 89.8154 124.998 13431.8 -174.277 85.4147 -180.375 13377 GPRESSURE: 92 -4149.36 324.838 53.1924 93.6788 -4332.98 -69.0544 103.44 94.3591 -4394.22 ENERGY: 92 194.0354 504.5777 1586.4863 20.7507 -205363.3651 11712.5506 10.2846 0.0000 0.0000 -191334.6798 0.0000 -191334.6798 -191334.6798 0.0000 13332.2417 -4292.1883 609237.9502 13332.2417 -4292.1883 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 692158 TO 692.158 PRESSURE: 93 13219.4 134.403 77.7136 121.658 13440.7 -176.245 73.3151 -182.37 13379.9 GPRESSURE: 93 -4124.98 323.33 41.194 92.8547 -4333.56 -69.8655 90.1696 94.2636 -4407.16 ENERGY: 93 133.6656 493.2617 1586.6887 20.4552 -205423.7911 11706.2047 10.2852 0.0000 0.0000 -191473.2301 0.0000 -191473.2301 -191473.2301 0.0000 13346.6257 -4288.5683 609237.9502 13346.6257 -4288.5683 PRESSURE: 94 13244.4 131.3 68.0425 118.483 13447.5 -177.88 63.6483 -184.032 13379 GPRESSURE: 94 -4107.1 321.995 31.5979 92.2059 -4336.31 -70.3014 79.2075 94.5692 -4423.87 ENERGY: 94 115.9986 488.6302 1586.9078 20.1995 -205484.1347 11700.5194 10.2969 0.0000 0.0000 -191561.5823 0.0000 -191561.5823 -191561.5823 0.0000 13356.9466 -4289.0949 609237.9502 13356.9466 -4289.0949 PRESSURE: 95 13262.6 128.524 60.8623 115.633 13452.2 -179.356 56.4699 -185.533 13374.7 GPRESSURE: 95 -4096.19 320.983 24.4879 91.9058 -4341.26 -70.5334 70.5817 95.1212 -4444.01 ENERGY: 95 141.2607 490.7719 1587.1467 19.9841 -205544.4123 11695.4090 10.3195 0.0000 0.0000 -191599.5203 0.0000 -191599.5203 -191599.5203 0.0000 13363.1590 -4293.8183 609237.9502 13363.1590 -4293.8183 PRESSURE: 96 13273.5 126.191 56.2853 113.227 13454.9 -180.849 51.8972 -187.051 13367.2 GPRESSURE: 96 -4092.69 320.374 20.0299 92.0692 -4348.39 -70.7401 64.4018 95.7582 -4467.36 ENERGY: 96 209.6940 500.0303 1587.4081 19.8097 -205604.6591 11690.8047 10.3531 0.0000 0.0000 -191586.5593 0.0000 -191586.5593 -191586.5593 0.0000 13365.2051 -4302.8115 609237.9502 13365.2051 -4302.8115 LINE MINIMIZER BRACKET: DX 0.000240247 0.000240247 DU -37.938 12.9611 DUDX -263184 -52608.6 160792 PRESSURE: 97 13266 127.905 59.4854 114.996 13453.1 -179.722 55.0945 -185.906 13373.1 GPRESSURE: 97 -4094.62 320.797 23.1363 91.9002 -4342.81 -70.5863 68.8263 95.2696 -4449.47 ENERGY: 97 154.1333 492.3740 1587.2091 19.9372 -205559.2525 11694.2278 10.3267 0.0000 0.0000 -191601.0443 0.0000 -191601.0443 -191601.0443 0.0000 13364.0608 -4295.6311 609237.9502 13364.0608 -4295.6311 LINE MINIMIZER BRACKET: DX 5.93061e-05 0.000180941 DU -1.52396 14.485 DUDX -52608.6 -247.391 160792 LINE MINIMIZER REDUCING GRADIENT FROM 485725 TO 485.725 PRESSURE: 98 13275 122.933 60.571 109.689 13459.1 -177.705 56.0263 -184.07 13372.1 GPRESSURE: 98 -4107.34 314.711 25.3494 89.017 -4359.9 -65.3446 68.3205 97.1054 -4478.54 ENERGY: 98 162.9364 501.7313 1587.1879 19.5813 -205835.6263 11677.1144 10.5143 0.0000 0.0000 -191876.5608 0.0000 -191876.5608 -191876.5608 0.0000 13368.7422 -4315.2604 609237.9502 13368.7422 -4315.2604 PRESSURE: 99 13280.6 117.441 62.3287 103.866 13462.2 -175.26 57.6293 -181.805 13367.2 GPRESSURE: 99 -4122.88 307.936 28.3492 85.5598 -4379.67 -59.8174 68.3455 99.3233 -4511.02 ENERGY: 99 214.8642 520.8660 1587.2293 19.4428 -206109.3545 11661.6545 10.7276 0.0000 0.0000 -192094.5702 0.0000 -192094.5702 -192094.5702 0.0000 13369.9885 -4337.8574 609237.9502 13369.9885 -4337.8574 LDB: ============= START OF LOAD BALANCING ============== 5.57238 LDB: Largest compute 5841 load 0.015004 is 12.3% of average load 0.121611 LDB: Average compute 0.001188 is 1.0% of average load 0.121611 LDB: Partitioning computes with target load 0.012161 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.015004 LDB: ============== END OF LOAD BALANCING =============== 5.57712 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.58145 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 651313 TO 651.313 PRESSURE: 100 13254.4 118.607 62.0067 105.048 13438.7 -175.664 57.3049 -182.232 13356.9 GPRESSURE: 100 -4156.61 307.143 26.7991 84.9681 -4408.14 -62.2923 71.8406 95.6592 -4523.23 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00374798 s/step 0.0216897 days/ns 209.18 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 152.9564 507.8858 1587.3289 19.4580 -206161.3166 11660.6768 10.7758 0.0000 0.0000 -192222.2349 0.0000 -192222.2349 -192222.2349 0.0000 13349.9643 -4362.6622 609237.9502 13349.9643 -4362.6622 PRESSURE: 101 13223.2 120.033 64.1265 106.489 13413.5 -175.437 59.4237 -182.024 13342.6 GPRESSURE: 101 -4193.96 307.689 28.1714 85.3725 -4437.81 -64.87 75.8756 92.9853 -4535.43 ENERGY: 101 124.0351 504.7065 1587.4486 19.5102 -206213.1539 11660.0123 10.8332 0.0000 0.0000 -192306.6079 0.0000 -192306.6079 -192306.6079 0.0000 13326.4260 -4389.0689 609237.9502 13326.4260 -4389.0689 PRESSURE: 102 13187.2 121.605 68.6866 108.076 13386.7 -174.395 63.9819 -181.004 13324.1 GPRESSURE: 102 -4236.35 308.574 31.7018 86.1537 -4469.61 -65.9749 81.8563 91.8381 -4553.41 ENERGY: 102 129.7388 509.7392 1587.5852 19.5990 -206265.0024 11659.7040 10.8997 0.0000 0.0000 -192347.7365 0.0000 -192347.7365 -192347.7365 0.0000 13299.3000 -4419.7915 609237.9502 13299.3000 -4419.7915 PRESSURE: 103 13146.7 123.224 75.7412 109.71 13358.2 -172.383 71.0346 -179.011 13300.9 GPRESSURE: 103 -4283.32 309.717 37.2863 87.1979 -4503.56 -65.2524 89.7327 92.5455 -4577.94 ENERGY: 103 171.4737 521.9569 1587.7352 19.7247 -206316.7745 11659.7845 10.9753 0.0000 0.0000 -192345.1242 0.0000 -192345.1242 -192345.1242 0.0000 13268.5799 -4454.9391 609237.9502 13268.5799 -4454.9391 LINE MINIMIZER BRACKET: DX 0.00022931 0.00022931 DU -41.1286 2.61223 DUDX -273761 -82988.1 110218 PRESSURE: 104 13169.9 122.315 71.4757 108.793 13374.4 -173.639 66.7691 -180.255 13314.5 GPRESSURE: 104 -4256.45 309.047 33.9079 86.5864 -4484.25 -65.8971 85.0868 91.901 -4563.31 ENERGY: 104 143.5698 514.2542 1587.6498 19.6497 -206287.6773 11659.6945 10.9318 0.0000 0.0000 -192351.9277 0.0000 -192351.9277 -192351.9277 0.0000 13286.2589 -4434.6703 609237.9502 13286.2589 -4434.6703 LINE MINIMIZER BRACKET: DX 0.000100816 0.000128494 DU -4.19119 6.80342 DUDX -82988.1 1625.18 110218 PRESSURE: 105 13171.7 122.248 71.1755 108.725 13375.6 -173.728 66.4705 -180.344 13315.5 GPRESSURE: 105 -4254.41 309.001 33.6748 86.5428 -4482.78 -65.929 84.7509 91.8712 -4562.28 ENERGY: 105 141.8698 513.7396 1587.6432 19.6443 -206285.4897 11659.6928 10.9285 0.0000 0.0000 -192351.9715 0.0000 -192351.9715 -192351.9715 0.0000 13287.5832 -4433.1551 609237.9502 13287.5832 -4433.1551 LINE MINIMIZER BRACKET: DX 9.07344e-05 1.00816e-05 DU -4.23499 0.0437946 DUDX -82988.1 -6861.54 1625.18 PRESSURE: 106 13171.1 122.264 71.2671 108.741 13375.2 -173.7 66.5612 -180.316 13315.2 GPRESSURE: 106 -4255.04 309.013 33.745 86.5531 -4483.24 -65.9208 84.8536 91.885 -4562.61 ENERGY: 106 142.3828 513.8957 1587.6452 19.6459 -206286.1926 11659.6885 10.9295 0.0000 0.0000 -192352.0049 0.0000 -192352.0049 -192352.0049 0.0000 13287.1690 -4433.6274 609237.9502 13287.1690 -4433.6274 LINE MINIMIZER BRACKET: DX 3.08665e-06 6.99495e-06 DU -0.0334038 0.0771983 DUDX -6861.54 -4263.73 1625.18 PRESSURE: 107 13171 122.27 71.2937 108.746 13375.1 -173.689 66.5878 -180.306 13315.1 GPRESSURE: 107 -4255.23 309.017 33.767 86.5551 -4483.39 -65.913 84.8829 91.8842 -4562.7 ENERGY: 107 142.5461 513.9453 1587.6458 19.6464 -206286.4283 11659.6913 10.9298 0.0000 0.0000 -192352.0234 0.0000 -192352.0234 -192352.0234 0.0000 13287.0381 -4433.7766 609237.9502 13287.0381 -4433.7766 LINE MINIMIZER BRACKET: DX 9.74657e-07 6.02029e-06 DU -0.0185397 0.095738 DUDX -4263.73 -3443.44 1625.18 PRESSURE: 108 13170.9 122.273 71.3126 108.75 13375 -173.684 66.6077 -180.301 13315 GPRESSURE: 108 -4255.35 309.019 33.7826 86.5573 -4483.46 -65.9103 84.9062 91.8852 -4562.76 ENERGY: 108 142.6474 513.9760 1587.6462 19.6468 -206286.5073 11659.6914 10.9300 0.0000 0.0000 -192351.9696 0.0000 -192351.9696 -192351.9696 0.0000 13286.9679 -4433.8574 609237.9502 13286.9679 -4433.8574 LINE MINIMIZER BRACKET: DX 9.74657e-07 6.02029e-07 DU -0.0185397 0.0538295 DUDX -4263.73 -3443.44 -2936.6 PRESSURE: 109 13171 122.27 71.2937 108.746 13375.1 -173.69 66.5879 -180.306 13315.1 GPRESSURE: 109 -4255.23 309.017 33.767 86.555 -4483.39 -65.9132 84.883 91.8842 -4562.7 ENERGY: 109 142.5461 513.9453 1587.6458 19.6464 -206286.4283 11659.6913 10.9298 0.0000 0.0000 -192352.0234 0.0000 -192352.0234 -192352.0234 0.0000 13287.0382 -4433.7765 609237.9502 13287.0382 -4433.7765 LINE MINIMIZER REDUCING GRADIENT FROM 477088 TO 477.088 PRESSURE: 110 13141.4 123.668 71.6062 109.992 13361.9 -161.984 66.7431 -168.849 13300.5 GPRESSURE: 110 -4303.6 307.961 33.0856 89.1269 -4512.37 -51.7515 84.0588 103.895 -4590.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 143.6886 511.4168 1587.3755 20.0056 -206557.1797 11649.0736 11.1421 0.0000 0.0000 -192634.4774 0.0000 -192634.4774 -192634.4774 0.0000 13267.9651 -4468.6647 609237.9502 13267.9651 -4468.6647 PRESSURE: 111 13109.6 123.748 73.152 109.918 13345.5 -148.794 68.1323 -155.906 13280.3 GPRESSURE: 111 -4353.54 305.553 33.0804 90.3293 -4544.52 -35.6458 83.9274 117.84 -4623.19 ENERGY: 111 192.4452 517.9494 1587.1947 20.5913 -206825.3432 11640.3215 11.3846 0.0000 0.0000 -192855.4564 0.0000 -192855.4564 -192855.4564 0.0000 13245.1584 -4507.0823 609237.9502 13245.1584 -4507.0823 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 702471 TO 702.471 PRESSURE: 112 13130.6 119.582 69.2218 105.671 13348.6 -160.814 64.2087 -167.925 13286.3 GPRESSURE: 112 -4337.21 302.162 30.3702 87.6545 -4549.75 -47.9432 79.7 106.108 -4632.11 ENERGY: 112 134.8103 501.5758 1587.4171 20.3228 -206873.6795 11637.0195 11.3858 0.0000 0.0000 -192981.1481 0.0000 -192981.1481 -192981.1481 0.0000 13255.1694 -4506.3558 609237.9502 13255.1694 -4506.3558 PRESSURE: 113 13149.2 114.546 67.4601 100.554 13349.7 -170.383 62.4528 -177.494 13284.6 GPRESSURE: 113 -4323.65 298.11 29.8099 84.3481 -4557.36 -57.4112 77.4174 97.2314 -4649.56 ENERGY: 113 119.2028 492.8232 1587.6559 20.0831 -206921.9837 11634.1988 11.3973 0.0000 0.0000 -193056.6226 0.0000 -193056.6226 -193056.6226 0.0000 13261.1836 -4510.1935 609237.9502 13261.1836 -4510.1935 PRESSURE: 114 13165.4 108.786 67.519 94.7155 13348.9 -177.591 62.5185 -184.701 13275.8 GPRESSURE: 114 -4313.08 293.486 31.2278 80.5311 -4567.29 -64.3767 76.8732 90.889 -4674.52 ENERGY: 114 141.6108 493.4038 1587.9157 19.8754 -206970.2397 11631.8235 11.4190 0.0000 0.0000 -193084.1915 0.0000 -193084.1915 -193084.1915 0.0000 13263.3399 -4518.2984 609237.9502 13263.3399 -4518.2984 PRESSURE: 115 13179.1 102.5 69.028 88.3465 13345.9 -182.599 64.0336 -189.708 13260.4 GPRESSURE: 115 -4305.63 288.452 34.4 76.3571 -4579.48 -69.1803 77.7977 86.7546 -4706.01 ENERGY: 115 197.1085 505.7865 1588.2012 19.7030 -207018.4541 11629.8584 11.4511 0.0000 0.0000 -193066.3454 0.0000 -193066.3454 -193066.3454 0.0000 13261.8151 -4530.3742 609237.9502 13261.8151 -4530.3742 LINE MINIMIZER BRACKET: DX 0.000215669 0.000215669 DU -27.5688 17.846 DUDX -236594 -22848.6 177331 PRESSURE: 116 13167 108.132 67.6087 94.0513 13348.6 -178.233 62.6092 -185.343 13274.4 GPRESSURE: 116 -4312.11 292.963 31.4843 80.0948 -4568.51 -64.9973 76.9064 90.3327 -4677.61 ENERGY: 116 146.1093 494.1237 1587.9454 19.8551 -206975.4387 11631.5943 11.4220 0.0000 0.0000 -193084.3890 0.0000 -193084.3890 -193084.3890 0.0000 13263.3503 -4519.4096 609237.9502 13263.3503 -4519.4096 LINE MINIMIZER BRACKET: DX 2.33331e-05 0.000192336 DU -0.197497 18.0435 DUDX -22848.6 -614.503 177331 LINE MINIMIZER REDUCING GRADIENT FROM 412481 TO 412.481 PRESSURE: 117 13176.5 110.576 57.9839 96.1832 13361.9 -169.651 52.8009 -176.877 13279.8 GPRESSURE: 117 -4320.41 295.772 21.7169 85.7378 -4573.92 -52.5416 64.1403 100.459 -4697.73 ENERGY: 117 151.9572 496.3843 1587.9869 19.5460 -207192.8038 11621.7551 11.5678 0.0000 0.0000 -193303.6066 0.0000 -193303.6066 -193303.6066 0.0000 13272.7301 -4530.6839 609237.9502 13272.7301 -4530.6839 PRESSURE: 118 13175.9 115.928 49.2961 101.221 13372.8 -161.481 43.9277 -168.826 13284.3 GPRESSURE: 118 -4339.28 301.605 13.1756 94.3379 -4581.55 -40.61 52.5943 110.038 -4718.45 ENERGY: 118 210.0989 505.7334 1588.1084 19.4613 -207408.4010 11613.0426 11.7336 0.0000 0.0000 -193460.2228 0.0000 -193460.2228 -193460.2228 0.0000 13277.6495 -4546.4253 609237.9502 13277.6495 -4546.4253 PRESSURE: 119 13164.7 124.132 42.0218 109.111 13381.3 -153.845 36.4702 -161.309 13287.7 GPRESSURE: 119 -4369.24 310.349 6.42455 105.796 -4591.39 -29.3784 42.8031 118.899 -4739.85 ENERGY: 119 324.2094 521.5061 1588.3069 19.5922 -207622.4695 11605.4267 11.9192 0.0000 0.0000 -193551.5090 0.0000 -193551.5090 -193551.5090 0.0000 13277.8828 -4566.8234 609237.9502 13277.8828 -4566.8234 LDB: ============= START OF LOAD BALANCING ============== 5.6445 LDB: ============== END OF LOAD BALANCING =============== 5.64466 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.6462 PRESSURE: 120 13142.8 135.08 36.5033 119.744 13387.6 -146.832 30.7686 -154.413 13289.8 GPRESSURE: 120 -4414.47 324.043 2.72307 119.854 -4606.11 -20.3314 39.3697 129.583 -4770.06 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.496433, 0.00341889/step Wall: 0.496432, 0.00341889/step, 0.00178542 hours remaining, 209.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 496.8970 543.4199 1588.5738 19.9323 -207834.7855 11598.8997 12.1248 0.0000 0.0000 -193574.9380 0.0000 -193574.9380 -193574.9380 0.0000 13273.3720 -4596.8799 609237.9502 13273.3720 -4596.8799 PRESSURE: 121 13110 148.765 32.9508 133.116 13391.6 -140.472 27.0321 -148.173 13290.5 GPRESSURE: 121 -4467.12 338.16 0.793086 136.623 -4620.02 -10.8329 34.1325 136.741 -4793.15 ENERGY: 121 729.9385 571.5761 1588.8977 20.4836 -208045.4226 11593.4701 12.3502 0.0000 0.0000 -193528.7065 0.0000 -193528.7065 -193528.7065 0.0000 13264.0456 -4626.7629 609237.9502 13264.0456 -4626.7629 LINE MINIMIZER BRACKET: DX 0.000603986 0.000603986 DU -23.429 46.2315 DUDX -98517.2 13439.3 127883 PRESSURE: 122 13146.2 133.526 37.1016 118.232 13386.9 -147.696 31.3904 -155.261 13289.6 GPRESSURE: 122 -4408.51 322.416 3.15673 117.892 -4604.45 -21.6153 40.2188 128.596 -4767.17 ENERGY: 122 471.3030 540.2299 1588.5361 19.8771 -207807.5381 11599.6812 12.0972 0.0000 0.0000 -193575.8136 0.0000 -193575.8136 -193575.8136 0.0000 13274.2195 -4593.3786 609237.9502 13274.2195 -4593.3786 LINE MINIMIZER BRACKET: DX 0.00052628 7.77057e-05 DU -24.3046 0.87558 DUDX -98517.2 -1115.96 13439.3 PRESSURE: 123 13145.9 133.676 37.0391 118.378 13387 -147.608 31.3256 -155.176 13289.6 GPRESSURE: 123 -4409.09 322.575 3.11028 118.082 -4604.62 -21.4864 40.1306 128.7 -4767.46 ENERGY: 123 473.8152 540.5416 1588.5398 19.8825 -207810.2379 11599.5952 12.1000 0.0000 0.0000 -193575.7637 0.0000 -193575.7637 -193575.7637 0.0000 13274.1389 -4593.7244 609237.9502 13274.1389 -4593.7244 LINE MINIMIZER BRACKET: DX 0.00052628 7.77057e-06 DU -24.3046 0.0499529 DUDX -98517.2 -1115.96 337.283 LINE MINIMIZER REDUCING GRADIENT FROM 2.16959e+06 TO 2169.59 PRESSURE: 124 13153.4 120.265 43.587 104.942 13372.1 -152.931 37.8325 -160.539 13277.9 GPRESSURE: 124 -4408.62 307.214 9.54877 103.54 -4627.94 -29.663 48.3771 120.497 -4783.09 ENERGY: 124 322.6259 527.1665 1588.6669 19.7229 -207903.9403 11598.7797 12.1601 0.0000 0.0000 -193834.8183 0.0000 -193834.8183 -193834.8183 0.0000 13267.7904 -4606.5504 609237.9502 13267.7904 -4606.5504 PRESSURE: 125 13151.8 109.768 51.3026 94.4214 13355.6 -158.614 45.5082 -166.263 13265.1 GPRESSURE: 125 -4417.3 294.716 17.2351 91.8707 -4653 -38.1796 57.8163 111.978 -4799.77 ENERGY: 125 218.6714 516.5452 1588.8077 19.5867 -207997.3381 11598.2893 12.2286 0.0000 0.0000 -194043.2091 0.0000 -194043.2091 -194043.2091 0.0000 13257.5183 -4623.3541 609237.9502 13257.5183 -4623.3541 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 675358 TO 675.358 PRESSURE: 126 13136.1 105.034 57.2398 89.775 13333.5 -162.37 51.445 -170.05 13250.9 GPRESSURE: 126 -4435.37 288.016 22.2861 85.4306 -4677.93 -44.8043 65.443 105.817 -4810.45 ENERGY: 126 153.3300 501.9913 1588.7178 19.3141 -208038.1579 11599.6310 12.2616 0.0000 0.0000 -194162.9122 0.0000 -194162.9122 -194162.9122 0.0000 13240.1928 -4641.2491 609237.9502 13240.1928 -4641.2491 PRESSURE: 127 13112.3 102.138 65.4024 86.9689 13309.8 -166.571 59.6076 -174.28 13234.8 GPRESSURE: 127 -4462.43 283.267 29.8614 80.9307 -4704.64 -52.0384 75.4886 99.0559 -4822.56 ENERGY: 127 128.8660 493.8684 1588.6739 19.1758 -208078.9018 11601.2309 12.3055 0.0000 0.0000 -194234.7812 0.0000 -194234.7812 -194234.7812 0.0000 13218.9679 -4663.2116 609237.9502 13218.9679 -4663.2116 PRESSURE: 128 13080.6 101.086 75.4115 86.0045 13284.3 -171.067 69.6184 -178.807 13216.9 GPRESSURE: 128 -4498.09 280.51 39.5039 78.3994 -4733.24 -59.6769 87.5415 91.8873 -4836.19 ENERGY: 128 142.8063 492.5210 1588.6761 19.1732 -208119.6806 11603.1414 12.3605 0.0000 0.0000 -194261.0021 0.0000 -194261.0021 -194261.0021 0.0000 13193.9403 -4689.1695 609237.9502 13193.9403 -4689.1695 PRESSURE: 129 13041.7 101.851 86.9126 86.8591 13257 -175.691 81.1204 -183.464 13197.1 GPRESSURE: 129 -4541.66 279.754 50.7999 77.8325 -4763.81 -67.4868 101.192 84.5388 -4851.57 ENERGY: 129 192.1499 498.6075 1588.7194 19.3081 -208160.4144 11605.3921 12.4265 0.0000 0.0000 -194243.8109 0.0000 -194243.8109 -194243.8109 0.0000 13165.2579 -4719.0143 609237.9502 13165.2579 -4719.0143 LINE MINIMIZER BRACKET: DX 0.000213578 0.000213578 DU -26.2209 17.1913 DUDX -228445 -18220.6 181937 PRESSURE: 130 13077.1 101.086 76.5057 86.0159 13281.6 -171.532 70.7129 -179.275 13215 GPRESSURE: 130 -4502.1 280.346 40.5723 78.2643 -4736.22 -60.4569 88.8444 91.1526 -4837.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 146.1989 492.7840 1588.6787 19.1804 -208123.7812 11603.3467 12.3666 0.0000 0.0000 -194261.2259 0.0000 -194261.2259 -194261.2259 0.0000 13191.2289 -4691.9889 609237.9502 13191.2289 -4691.9889 LINE MINIMIZER BRACKET: DX 2.13578e-05 0.00019222 DU -0.223759 17.415 DUDX -18220.6 2226.93 181937 PRESSURE: 131 13077.4 101.085 76.3972 86.0131 13281.9 -171.492 70.6051 -179.234 13215.2 GPRESSURE: 131 -4501.68 280.362 40.4688 78.2761 -4735.91 -60.3859 88.7151 91.2221 -4837.5 ENERGY: 131 145.8436 492.7546 1588.6784 19.1796 -208123.3334 11603.3300 12.3660 0.0000 0.0000 -194261.1812 0.0000 -194261.1812 -194261.1812 0.0000 13191.5113 -4691.6953 609237.9502 13191.5113 -4691.6953 LINE MINIMIZER BRACKET: DX 2.13578e-06 0.00019222 DU -0.0446779 17.415 DUDX 183.256 2226.93 181937 PRESSURE: 132 13077.1 101.086 76.5056 86.0159 13281.6 -171.532 70.7129 -179.275 13215 GPRESSURE: 132 -4502.1 280.346 40.5722 78.2643 -4736.22 -60.4571 88.8444 91.1529 -4837.65 ENERGY: 132 146.1989 492.7840 1588.6787 19.1804 -208123.7816 11603.3466 12.3666 0.0000 0.0000 -194261.2264 0.0000 -194261.2264 -194261.2264 0.0000 13191.2289 -4691.9889 609237.9502 13191.2289 -4691.9889 LINE MINIMIZER REDUCING GRADIENT FROM 391972 TO 391.972 PRESSURE: 133 13049.8 105.745 73.8129 90.7131 13268.9 -159.848 67.8968 -167.753 13203.7 GPRESSURE: 133 -4540.11 283.916 34.9393 83.7884 -4756.08 -47.2024 84.3411 102.941 -4850.68 ENERGY: 133 136.8033 493.8668 1588.3349 19.5087 -208268.9212 11602.5862 12.4991 0.0000 0.0000 -194415.3221 0.0000 -194415.3221 -194415.3221 0.0000 13174.1633 -4715.6222 609237.9502 13174.1633 -4715.6222 PRESSURE: 134 13022 110.315 71.179 95.3244 13253.4 -144.422 65.1393 -152.487 13184.4 GPRESSURE: 134 -4578.92 287.433 29.3964 89.3023 -4778.98 -30.0958 79.7772 118.595 -4871.92 ENERGY: 134 168.4828 503.5456 1588.1549 20.2487 -208413.2816 11602.4992 12.6459 0.0000 0.0000 -194517.7045 0.0000 -194517.7045 -194517.7045 0.0000 13153.2611 -4743.2757 609237.9502 13153.2611 -4743.2757 PRESSURE: 135 12993.4 114.696 68.8903 99.7473 13235 -125.237 62.7263 -133.464 13156.7 GPRESSURE: 135 -4618.6 290.808 24.2233 94.7179 -4804.94 -9.09879 75.443 138.163 -4901.79 ENERGY: 135 244.3223 520.5617 1588.1341 21.4177 -208557.0090 11603.0846 12.8069 0.0000 0.0000 -194566.6817 0.0000 -194566.6817 -194566.6817 0.0000 13128.3859 -4775.1080 609237.9502 13128.3859 -4775.1080 PRESSURE: 136 12964.1 118.791 67.1681 103.884 13213.9 -102.232 60.881 -110.619 13120.5 GPRESSURE: 136 -4659.15 293.946 19.6246 99.9441 -4833.89 15.888 71.5338 161.738 -4940.61 ENERGY: 136 366.6841 544.0115 1588.2598 23.0520 -208699.9254 11604.3609 12.9822 0.0000 0.0000 -194560.5748 0.0000 -194560.5748 -194560.5748 0.0000 13099.4853 -4811.2167 609237.9502 13099.4853 -4811.2167 LINE MINIMIZER BRACKET: DX 0.00045727 0.00045727 DU -48.9772 6.10693 DUDX -165678 -46479.3 75748.9 PRESSURE: 137 12982.1 116.328 68.1354 101.395 13227.1 -116.76 61.9231 -125.048 13143.6 GPRESSURE: 137 -4634.26 292.06 22.354 96.7793 -4815.83 0.126269 73.8543 146.84 -4915.78 ENERGY: 137 286.2080 528.9398 1588.1664 21.9942 -208612.6043 11603.4931 12.8733 0.0000 0.0000 -194570.9294 0.0000 -194570.9294 -194570.9294 0.0000 13117.6386 -4788.6220 609237.9502 13117.6386 -4788.6220 LINE MINIMIZER BRACKET: DX 0.000177603 0.000279667 DU -4.24769 10.3546 DUDX -46479.3 658.293 75748.9 PRESSURE: 138 12983.3 116.163 68.211 101.229 13227.9 -117.633 62.0046 -125.916 13145 GPRESSURE: 138 -4632.69 291.934 22.5403 96.5715 -4814.73 -0.823668 74.0139 145.944 -4914.33 ENERGY: 138 281.6996 528.0590 1588.1622 21.9333 -208607.0869 11603.4529 12.8666 0.0000 0.0000 -194570.9134 0.0000 -194570.9134 -194570.9134 0.0000 13118.7341 -4787.2481 609237.9502 13118.7341 -4787.2481 LINE MINIMIZER BRACKET: DX 1.77603e-05 0.000279667 DU -0.0160185 10.3546 DUDX -4075.97 658.293 75748.9 PRESSURE: 139 12982.4 116.301 68.1503 101.368 13227.3 -116.929 61.9397 -125.218 13143.9 GPRESSURE: 139 -4633.93 292.043 22.3917 96.74 -4815.59 -0.0608252 73.8854 146.663 -4915.47 ENERGY: 139 285.2509 528.7532 1588.1655 21.9813 -208611.4311 11603.4873 12.8719 0.0000 0.0000 -194570.9210 0.0000 -194570.9210 -194570.9210 0.0000 13117.8713 -4788.3306 609237.9502 13117.8713 -4788.3306 LINE MINIMIZER BRACKET: DX 3.74675e-06 0.000279667 DU -0.00837747 10.3546 DUDX -341.007 658.293 75748.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.2013e+06 TO 1201.3 PRESSURE: 140 12992.2 109.221 68.1576 94.1531 13227.2 -133.112 61.8592 -141.489 13155.1 GPRESSURE: 140 -4634.89 282.142 22.2693 91.8881 -4830.7 -15.1878 72.9644 129.627 -4924.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 196.7274 512.5338 1588.3113 21.9266 -208772.2968 11601.5831 12.9840 0.0000 0.0000 -194838.2306 0.0000 -194838.2306 -194838.2306 0.0000 13124.8289 -4796.6182 609237.9502 13124.8289 -4796.6182 PRESSURE: 141 13001.6 101.864 68.8844 86.6607 13225.9 -145.81 62.4992 -154.274 13158.3 GPRESSURE: 141 -4637.9 274.829 25.1487 86.5238 -4847.22 -28.1764 73.6097 116.399 -4942.54 ENERGY: 141 145.8274 500.6951 1588.4707 21.8928 -208932.2570 11600.4571 13.0999 0.0000 0.0000 -195061.8139 0.0000 -195061.8139 -195061.8139 0.0000 13128.5957 -4809.2186 609237.9502 13128.5957 -4809.2186 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 350698 TO 350.698 PRESSURE: 142 13026.7 97.3371 65.7131 81.8958 13234.4 -155.776 59.3087 -164.192 13165.2 GPRESSURE: 142 -4620.87 271.133 24.2811 83.2232 -4850.98 -39.0787 70.7172 105.328 -4955.24 ENERGY: 142 121.3154 490.9155 1588.5568 20.4036 -209006.2474 11598.3279 13.1111 0.0000 0.0000 -195173.6169 0.0000 -195173.6169 -195173.6169 0.0000 13142.0998 -4809.0289 609237.9502 13142.0998 -4809.0289 PRESSURE: 143 13049.3 92.0478 64.7537 76.3708 13240.6 -163.718 58.3282 -172.09 13165.8 GPRESSURE: 143 -4606.89 266.835 25.7145 79.3353 -4857.46 -47.8271 69.9701 96.3919 -4974.45 ENERGY: 143 130.3293 491.2425 1588.9115 19.5572 -209080.0733 11596.6491 13.1403 0.0000 0.0000 -195240.2434 0.0000 -195240.2434 -195240.2434 0.0000 13151.9064 -4812.9296 609237.9502 13151.9064 -4812.9296 PRESSURE: 144 13069.1 86.1054 65.8343 70.1913 13244.4 -169.84 59.3898 -178.164 13160.7 GPRESSURE: 144 -4596.24 261.998 29.3186 74.9214 -4866.66 -54.6433 71.2034 89.394 -4999.59 ENERGY: 144 169.5898 503.4489 1589.5437 19.3738 -209153.8983 11595.3946 13.1874 0.0000 0.0000 -195263.3601 0.0000 -195263.3601 -195263.3601 0.0000 13158.0923 -4820.8320 609237.9502 13158.0923 -4820.8320 PRESSURE: 145 13086.2 79.6203 68.8743 63.4696 13245.9 -174.388 62.4087 -182.667 13150.4 GPRESSURE: 145 -4589.06 256.699 35.0331 70.0474 -4878.58 -59.774 74.3165 84.1075 -5030.11 ENERGY: 145 235.5432 529.8069 1590.4190 19.8744 -209227.5497 11594.5651 13.2524 0.0000 0.0000 -195244.0888 0.0000 -195244.0888 -195244.0888 0.0000 13160.8238 -4832.5807 609237.9502 13160.8238 -4832.5807 LINE MINIMIZER BRACKET: DX 0.000384665 0.000384665 DU -23.1167 19.2713 DUDX -116442 -5784.22 101308 PRESSURE: 146 13071 85.4818 66.0491 69.5439 13244.7 -170.354 59.6024 -178.676 13159.9 GPRESSURE: 146 -4595.34 261.49 29.7914 74.4558 -4867.74 -55.2242 71.4335 88.7954 -5002.42 ENERGY: 146 175.0407 505.3957 1589.6212 19.3928 -209161.2719 11595.2955 13.1931 0.0000 0.0000 -195263.3329 0.0000 -195263.3329 -195263.3329 0.0000 13158.5189 -4821.8326 609237.9502 13158.5189 -4821.8326 LINE MINIMIZER BRACKET: DX 0.000384665 3.84665e-05 DU -23.1167 0.0272002 DUDX -116442 -5784.22 5053.55 PRESSURE: 147 13070 85.8285 65.9222 69.9043 13244.5 -170.069 59.4761 -178.394 13160.4 GPRESSURE: 147 -4595.83 261.769 29.5227 74.7145 -4867.14 -54.9012 71.3001 89.1231 -5000.84 ENERGY: 147 171.9836 504.2931 1589.5779 19.3815 -209157.1632 11595.3462 13.1899 0.0000 0.0000 -195263.3910 0.0000 -195263.3910 -195263.3910 0.0000 13158.2894 -4821.2686 609237.9502 13158.2894 -4821.2686 LINE MINIMIZER BRACKET: DX 1.71381e-05 2.13284e-05 DU -0.0309386 0.0581388 DUDX -5784.22 -961.851 5053.55 PRESSURE: 148 13070.1 85.7845 65.9344 69.858 13244.6 -170.107 59.488 -178.43 13160.3 GPRESSURE: 148 -4595.76 261.738 29.5544 74.6799 -4867.21 -54.9451 71.3128 89.083 -5001.04 ENERGY: 148 172.3776 504.4344 1589.5835 19.3828 -209157.6994 11595.3427 13.1903 0.0000 0.0000 -195263.3880 0.0000 -195263.3880 -195263.3880 0.0000 13158.3224 -4821.3393 609237.9502 13158.3224 -4821.3393 LINE MINIMIZER BRACKET: DX 1.71381e-05 2.78147e-06 DU -0.0309386 0.00305536 DUDX -5784.22 -961.851 -176.765 PRESSURE: 149 13070 85.8283 65.9224 69.9043 13244.5 -170.069 59.4761 -178.394 13160.4 GPRESSURE: 149 -4595.83 261.769 29.5229 74.7145 -4867.14 -54.9011 71.3 89.1229 -5000.84 ENERGY: 149 171.9836 504.2931 1589.5779 19.3815 -209157.1632 11595.3462 13.1899 0.0000 0.0000 -195263.3911 0.0000 -195263.3911 -195263.3911 0.0000 13158.2893 -4821.2687 609237.9502 13158.2893 -4821.2687 LINE MINIMIZER REDUCING GRADIENT FROM 455744 TO 455.744 PRESSURE: 150 13094.9 87.4132 57.0577 70.8606 13288 -156.727 50.2321 -165.196 13199 GPRESSURE: 150 -4603.81 260.517 20.8397 78.689 -4858.67 -36.7489 59.0723 102.616 -5003.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 201.3796 522.8458 1590.6912 20.8234 -209565.4654 11592.1970 13.5322 0.0000 0.0000 -195623.9963 0.0000 -195623.9963 -195623.9963 0.0000 13194.0081 -4822.0764 609237.9502 13194.0081 -4822.0764 PRESSURE: 151 13106.9 91.4116 49.7345 74.2324 13323.4 -145.161 42.5265 -153.773 13232.6 GPRESSURE: 151 -4624.7 261.835 13.5298 85.1963 -4858.46 -19.9382 48.3217 114.685 -5012.27 ENERGY: 151 340.8125 560.6875 1592.1728 24.9610 -209968.1118 11592.9750 13.9774 0.0000 0.0000 -195842.5256 0.0000 -195842.5256 -195842.5256 0.0000 13220.9652 -4831.8110 609237.9502 13220.9652 -4831.8110 PRESSURE: 152 13105.7 97.7246 44.248 79.9205 13351 -135.121 36.6569 -143.878 13260.7 GPRESSURE: 152 -4658.67 265.666 7.95386 94.1772 -4865.97 -4.30751 39.3284 125.513 -5026.24 ENERGY: 152 591.9410 617.6968 1594.0557 31.5441 -210364.9287 11597.7471 14.5255 0.0000 0.0000 -195917.4186 0.0000 -195917.4186 -195917.4186 0.0000 13239.1375 -4850.2938 609237.9502 13239.1375 -4850.2938 PRESSURE: 153 13091.5 106.231 40.7578 87.8018 13371 -126.653 32.782 -135.555 13283.2 GPRESSURE: 153 -4705.65 271.868 4.33031 105.452 -4881.09 10.118 32.2638 135.101 -5045.82 ENERGY: 153 955.4209 694.0544 1596.6930 40.3522 -210755.6080 11606.5859 15.1764 0.0000 0.0000 -195847.3251 0.0000 -195847.3251 -195847.3251 0.0000 13248.5544 -4877.5215 609237.9502 13248.5544 -4877.5215 LINE MINIMIZER BRACKET: DX 0.000945849 0.000945849 DU -74.893 70.0935 DUDX -155763 -3334.98 149812 PRESSURE: 154 13104.9 98.4682 43.803 80.6022 13353.3 -134.195 36.1739 -142.966 13263.2 GPRESSURE: 154 -4662.78 266.171 7.49056 95.1981 -4867.12 -2.79816 38.533 126.526 -5027.92 ENERGY: 154 623.2230 624.4351 1594.2832 32.3273 -210404.1427 11598.4430 14.5859 0.0000 0.0000 -195916.8452 0.0000 -195916.8452 -195916.8452 0.0000 13240.4771 -4852.6069 609237.9502 13240.4771 -4852.6069 LINE MINIMIZER BRACKET: DX 0.000945849 9.45849e-05 DU -74.893 0.573377 DUDX -155763 -3334.98 11962.9 PRESSURE: 155 13105.6 97.8449 44.1661 80.0295 13351.4 -134.952 36.568 -143.711 13261.1 GPRESSURE: 155 -4659.37 265.741 7.86513 94.3518 -4866.15 -4.0284 39.185 125.689 -5026.53 ENERGY: 155 597.4042 618.8603 1594.0952 31.6808 -210371.7675 11597.8664 14.5361 0.0000 0.0000 -195917.3245 0.0000 -195917.3245 -195917.3245 0.0000 13239.3871 -4850.6836 609237.9502 13239.3871 -4850.6836 LINE MINIMIZER BRACKET: DX 0.000945849 1.6784e-05 DU -74.893 0.094122 DUDX -155763 -3334.98 -632.034 PRESSURE: 156 13105.7 97.7219 44.2474 79.9176 13351 -135.12 36.6567 -143.878 13260.7 GPRESSURE: 156 -4658.66 265.661 7.94906 94.1779 -4865.95 -4.2994 39.3272 125.505 -5026.22 ENERGY: 156 591.9340 617.6748 1594.0555 31.5433 -210364.7814 11597.7438 14.5254 0.0000 0.0000 -195917.3046 0.0000 -195917.3046 -195917.3046 0.0000 13239.1441 -4850.2775 609237.9502 13239.1441 -4850.2775 LINE MINIMIZER REDUCING GRADIENT FROM 2.82993e+06 TO 2829.93 PRESSURE: 157 13105.9 88.3694 49.8454 70.6738 13327.6 -141.854 42.2812 -150.682 13239.4 GPRESSURE: 157 -4668.42 254.712 13.4929 84.5439 -4900.45 -15.6226 47.022 114.997 -5052.4 ENERGY: 157 382.2691 582.9774 1593.7906 29.5203 -210466.6472 11603.1159 14.5061 0.0000 0.0000 -196260.4677 0.0000 -196260.4677 -196260.4677 0.0000 13224.2719 -4873.7592 609237.9502 13224.2719 -4873.7592 PRESSURE: 158 13094.8 81.7872 57.6536 64.2009 13299.8 -149.787 50.1168 -158.684 13214.8 GPRESSURE: 158 -4689.48 246.526 21.3515 77.6757 -4939.35 -28.0549 56.9385 103.412 -5082.13 ENERGY: 158 246.3986 555.9844 1593.6054 27.6862 -210568.0956 11609.0267 14.5240 0.0000 0.0000 -196520.8703 0.0000 -196520.8703 -196520.8703 0.0000 13203.1135 -4903.6539 609237.9502 13203.1135 -4903.6539 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 728311 TO 728.311 PRESSURE: 159 13058.8 81.6198 62.5674 64.3697 13258.6 -153.603 55.1478 -162.621 13177.9 GPRESSURE: 159 -4728.91 245.555 25.2223 77.3312 -4981.9 -36.0827 63.4362 97.1776 -5112.28 ENERGY: 159 163.6704 519.5059 1592.3887 22.9842 -210606.4484 11615.0575 14.4905 0.0000 0.0000 -196678.3512 0.0000 -196678.3512 -196678.3512 0.0000 13165.1105 -4941.0297 609237.9502 13165.1105 -4941.0297 PRESSURE: 160 13013.1 82.6207 70.3962 65.7058 13211.9 -158.606 63.0918 -167.742 13135.8 GPRESSURE: 160 -4778.41 243.463 33.2863 80.1425 -5031.85 -45.4545 71.0923 89.4698 -5149.58 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.621264, 0.00312077/step Wall: 0.621263, 0.00312077/step, 0.00159506 hours remaining, 209.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 145.5822 500.3303 1591.3695 20.0066 -210644.8642 11621.6139 14.5174 0.0000 0.0000 -196751.4444 0.0000 -196751.4444 -196751.4444 0.0000 13120.2856 -4986.6146 609237.9502 13120.2856 -4986.6146 PRESSURE: 161 12958.2 84.763 80.8111 68.1856 13159.5 -164.819 73.6216 -174.072 13088.6 GPRESSURE: 161 -4838.7 245.427 42.8348 82.6101 -5086.94 -55.2202 83.1931 81.3253 -5191.6 ENERGY: 161 190.3961 498.4646 1590.6438 18.8536 -210683.2603 11628.7544 14.6047 0.0000 0.0000 -196741.5431 0.0000 -196741.5431 -196741.5431 0.0000 13068.7570 -5039.0810 609237.9502 13068.7570 -5039.0810 LINE MINIMIZER BRACKET: DX 0.000274996 0.000274996 DU -73.0932 9.90129 DUDX -418429 -113624 186625 PRESSURE: 162 12993.3 83.3065 74.0551 66.5203 13192.7 -160.819 66.7947 -170 13118.5 GPRESSURE: 162 -4800.13 244.046 36.6151 80.9241 -5052.01 -49.0658 75.3842 86.4933 -5164.77 ENERGY: 162 155.2977 497.5743 1591.0440 19.3488 -210659.4414 11624.2590 14.5434 0.0000 0.0000 -196757.3743 0.0000 -196757.3743 -196757.3743 0.0000 13101.5108 -5005.6359 609237.9502 13101.5108 -5005.6359 LINE MINIMIZER BRACKET: DX 0.000104412 0.000170584 DU -5.92988 15.8312 DUDX -113624 866.506 186625 PRESSURE: 163 12995.4 83.2284 73.6745 66.4292 13194.6 -160.585 66.4089 -169.763 13120.3 GPRESSURE: 163 -4797.9 243.975 36.2703 80.8356 -5049.94 -48.6925 74.9403 86.8001 -5163.21 ENERGY: 163 153.9211 497.7378 1591.0743 19.4026 -210657.9537 11623.9907 14.5404 0.0000 0.0000 -196757.2869 0.0000 -196757.2869 -196757.2869 0.0000 13103.4376 -5003.6794 609237.9502 13103.4376 -5003.6794 LINE MINIMIZER BRACKET: DX 1.04412e-05 0.000170584 DU -0.0873775 15.8312 DUDX -10558.7 866.506 186625 PRESSURE: 164 12993.5 83.2975 74.014 66.5096 13192.9 -160.795 66.7524 -169.976 13118.7 GPRESSURE: 164 -4799.91 244.038 36.5756 80.9143 -5051.8 -49.0251 75.338 86.5244 -5164.62 ENERGY: 164 155.1560 497.5895 1591.0470 19.3540 -210659.3237 11624.2365 14.5431 0.0000 0.0000 -196757.3976 0.0000 -196757.3976 -196757.3976 0.0000 13101.7010 -5005.4433 609237.9502 13101.7010 -5005.4433 LINE MINIMIZER BRACKET: DX 9.39705e-06 1.04412e-06 DU -0.11069 0.023313 DUDX -10558.7 -275.903 866.506 LINE MINIMIZER REDUCING GRADIENT FROM 361413 TO 361.413 PRESSURE: 165 12958.1 88.1516 65.7476 71.7052 13174.8 -143.333 58.4628 -152.809 13100.6 GPRESSURE: 165 -4840.66 248.887 23.9693 87.8767 -5068.53 -27.4442 63.0145 107.548 -5178.26 ENERGY: 165 132.3862 495.0959 1589.7367 19.3996 -210788.1497 11632.1951 14.6864 0.0000 0.0000 -196904.6499 0.0000 -196904.6499 -196904.6499 0.0000 13077.8400 -5029.1523 609237.9502 13077.8400 -5029.1523 PRESSURE: 166 12919.2 92.604 58.1897 76.4998 13147.6 -123.127 50.8784 -132.897 13072.2 GPRESSURE: 166 -4885.44 253.551 11.7873 94.629 -5095.24 -2.75026 51.1519 131.612 -5204.42 ENERGY: 166 177.0162 517.9333 1590.3286 24.7763 -210916.5044 11641.4177 14.9200 0.0000 0.0000 -196950.1123 0.0000 -196950.1123 -196950.1123 0.0000 13046.3488 -5061.6995 609237.9502 13046.3488 -5061.6995 PRESSURE: 167 12876.7 96.6521 51.2318 80.8922 13111.2 -99.7616 43.8876 -109.827 13033.5 GPRESSURE: 167 -4934.35 258.017 -0.00646919 101.236 -5132.01 25.182 39.6679 158.893 -5242.68 ENERGY: 167 292.0464 565.2022 1592.2026 35.7685 -211044.3732 11651.9509 15.2439 0.0000 0.0000 -196891.9586 0.0000 -196891.9586 -196891.9586 0.0000 13007.1448 -5103.0145 609237.9502 13007.1448 -5103.0145 LINE MINIMIZER BRACKET: DX 0.000545379 0.000545379 DU -45.4624 58.1537 DUDX -177454 10819.9 201638 PRESSURE: 168 12923.3 92.1893 58.915 76.0516 13150.8 -125.285 51.6046 -135.025 13075.5 GPRESSURE: 168 -4880.78 253.106 12.9926 93.974 -5092.12 -5.385 52.317 129.065 -5201.24 ENERGY: 168 169.4186 514.4991 1590.1966 23.9913 -210903.6659 11640.4357 14.8926 0.0000 0.0000 -196950.2320 0.0000 -196950.2320 -196950.2320 0.0000 13049.8495 -5058.0440 609237.9502 13049.8495 -5058.0440 LINE MINIMIZER BRACKET: DX 0.000490842 5.45379e-05 DU -45.5821 0.11974 DUDX -177454 -8167.53 10819.9 PRESSURE: 169 12921.7 92.3551 58.6249 76.2312 13149.5 -124.437 51.3135 -134.189 13074.3 GPRESSURE: 169 -4882.59 253.281 12.5183 94.2355 -5093.33 -4.36179 51.8537 130.064 -5202.46 ENERGY: 169 172.3240 515.8078 1590.2469 24.2937 -210908.6760 11640.8253 14.9033 0.0000 0.0000 -196950.2749 0.0000 -196950.2749 -196950.2749 0.0000 13048.4897 -5059.4601 609237.9502 13048.4897 -5059.4601 LINE MINIMIZER BRACKET: DX 2.14917e-05 3.30462e-05 DU -0.0428988 0.162639 DUDX -8167.53 -708.907 10819.9 PRESSURE: 170 12921.4 92.3785 58.5889 76.2553 13149.3 -124.304 51.2773 -134.057 13074 GPRESSURE: 170 -4882.9 253.312 12.4517 94.2721 -5093.52 -4.20146 51.791 130.222 -5202.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 172.7804 516.0124 1590.2549 24.3409 -210909.5246 11640.8849 14.9049 0.0000 0.0000 -196950.3461 0.0000 -196950.3461 -196950.3461 0.0000 13048.2652 -5059.6944 609237.9502 13048.2652 -5059.6944 LINE MINIMIZER BRACKET: DX 3.30462e-06 2.97416e-05 DU -0.0711252 0.233764 DUDX -708.907 438.189 10819.9 PRESSURE: 171 12921.4 92.3736 58.5881 76.2511 13149.4 -124.318 51.2772 -134.071 13074.1 GPRESSURE: 171 -4882.87 253.306 12.4559 94.2675 -5093.51 -4.21592 51.7934 130.205 -5202.64 ENERGY: 171 172.7347 515.9919 1590.2541 24.3362 -210909.4621 11640.8793 14.9048 0.0000 0.0000 -196950.3611 0.0000 -196950.3611 -196950.3611 0.0000 13048.2837 -5059.6751 609237.9502 13048.2837 -5059.6751 LINE MINIMIZER BRACKET: DX 2.97416e-06 3.30462e-07 DU -0.0861847 0.0150595 DUDX -708.907 323.41 438.189 LINE MINIMIZER REDUCING GRADIENT FROM 488625 TO 488.625 PRESSURE: 172 12905.2 79.0106 58.7097 62.8113 13109.6 -133.421 51.2075 -143.508 13044.6 GPRESSURE: 172 -4930.88 240.237 13.3478 86.5267 -5165.31 -12.5349 47.3411 120.906 -5272.82 ENERGY: 172 166.5408 526.8719 1591.9397 34.3547 -211367.8116 11665.1116 15.3646 0.0000 0.0000 -197367.6284 0.0000 -197367.6284 -197367.6284 0.0000 13019.7849 -5123.0039 609237.9502 13019.7849 -5123.0039 PRESSURE: 173 12886.4 66.2303 60.0101 49.9542 13067.7 -139.748 52.3163 -150.167 13007.3 GPRESSURE: 173 -4981.96 227.925 15.751 79.7699 -5239.01 -18.759 44.3762 113.687 -5350.51 ENERGY: 173 220.0943 554.2119 1594.4633 50.6222 -211819.4939 11695.1788 15.8771 0.0000 0.0000 -197689.0464 0.0000 -197689.0464 -197689.0464 0.0000 12987.1226 -5190.4916 609237.9502 12987.1226 -5190.4916 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 754406 TO 754.406 PRESSURE: 174 12925.4 73.1765 57.8468 56.413 13105.7 -147.006 50.0709 -157.133 13041.6 GPRESSURE: 174 -4959.52 230.809 13.5196 82.9112 -5225.37 -31.2369 46.4615 99.5356 -5333.07 ENERGY: 174 136.1732 503.5639 1591.4008 27.0277 -211890.8885 11690.1835 15.6910 0.0000 0.0000 -197926.8484 0.0000 -197926.8484 -197926.8484 0.0000 13024.2414 -5172.6548 609237.9502 13024.2414 -5172.6548 PRESSURE: 175 12950.8 76.1007 56.3798 58.8521 13120.7 -152.665 48.5163 -162.504 13056.8 GPRESSURE: 175 -4952.81 230.421 11.6596 82.8182 -5236.92 -42.3084 48.9863 86.5467 -5338.7 ENERGY: 175 229.6650 505.4598 1591.6134 19.7598 -211962.4751 11688.7081 15.7265 0.0000 0.0000 -197911.5424 0.0000 -197911.5424 -197911.5424 0.0000 13042.7595 -5176.1444 609237.9502 13042.7595 -5176.1444 LINE MINIMIZER BRACKET: DX 0.000485138 0.000485138 DU -237.802 15.3061 DUDX -754406 -228096 288687 PRESSURE: 176 12938.3 74.9333 57.0768 57.9572 13115 -149.694 49.2635 -159.698 13050.7 GPRESSURE: 176 -4954.55 231.004 12.6267 83.2378 -5227.48 -36.3042 47.4847 93.6439 -5332.67 ENERGY: 176 155.8230 497.7359 1590.9870 21.9357 -211922.3392 11689.1461 15.6793 0.0000 0.0000 -197951.0322 0.0000 -197951.0322 -197951.0322 0.0000 13034.6641 -5171.5674 609237.9502 13034.6641 -5171.5674 LINE MINIMIZER BRACKET: DX 0.000213094 0.000272044 DU -24.1838 39.4898 DUDX -228096 104.664 288687 LINE MINIMIZER REDUCING GRADIENT FROM 381722 TO 381.722 PRESSURE: 177 13010.1 72.7438 67.5206 55.1257 13226.8 -146.918 59.3374 -156.804 13147.1 GPRESSURE: 177 -4900.6 222.347 26.7966 78.3491 -5138.81 -32.2501 61.2002 92.7696 -5257.96 ENERGY: 177 154.3988 510.2460 1592.3658 21.2657 -212103.5580 11688.1852 15.8091 0.0000 0.0000 -198121.2875 0.0000 -198121.2875 -198121.2875 0.0000 13128.0122 -5099.1243 609237.9502 13128.0122 -5099.1243 PRESSURE: 178 13067.1 71.775 80.0201 53.5176 13314.5 -144.638 71.4634 -154.411 13225.2 GPRESSURE: 178 -4863.76 215.822 42.8356 75.4584 -5076.95 -27.6709 77.145 92.2661 -5206.47 ENERGY: 178 309.8331 588.5250 1596.9016 38.1894 -212284.2418 11689.9904 16.1846 0.0000 0.0000 -198044.6177 0.0000 -198044.6177 -198044.6177 0.0000 13202.2614 -5049.0582 609237.9502 13202.2614 -5049.0582 LINE MINIMIZER BRACKET: DX 0.000779941 0.000779941 DU -170.255 76.6697 DUDX -381722 -57248.3 253023 PRESSURE: 179 13021.7 72.473 69.7177 54.737 13244.8 -146.538 61.4678 -156.404 13162.8 GPRESSURE: 179 -4892.55 220.972 29.6512 77.6501 -5125.44 -31.5118 64.0256 92.5656 -5246.83 ENERGY: 179 171.4190 519.6388 1593.0437 23.1483 -212136.8626 11688.3157 15.8597 0.0000 0.0000 -198125.4374 0.0000 -198125.4374 -198125.4374 0.0000 13143.1080 -5088.2717 609237.9502 13143.1080 -5088.2717 LINE MINIMIZER BRACKET: DX 0.000143524 0.000636417 DU -4.14993 80.8197 DUDX -57248.3 638.046 253023 PRESSURE: 180 13020.6 72.4915 69.497 54.7684 13243 -146.565 61.2531 -156.432 13161.3 GPRESSURE: 180 -4891.82 220.887 27.7298 75.7402 -5124.51 -30.8694 65.524 92.3591 -5249.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 169.4777 518.5959 1592.9727 22.9337 -212133.5923 11688.2984 15.8542 0.0000 0.0000 -198125.4596 0.0000 -198125.4596 -198125.4596 0.0000 13141.6174 -5088.6584 609237.9502 13141.6174 -5088.6584 LINE MINIMIZER BRACKET: DX 0.000129171 1.43524e-05 DU -4.17217 0.0222379 DUDX -57248.3 -5136.24 638.046 PRESSURE: 181 13021 72.4856 69.5812 54.7569 13243.7 -146.551 61.3351 -156.418 13161.9 GPRESSURE: 181 -4891.53 220.841 27.838 75.7174 -5124.02 -30.8434 65.6351 92.3504 -5249.23 ENERGY: 181 170.2172 518.9939 1592.9999 23.0155 -212134.8900 11688.2997 15.8563 0.0000 0.0000 -198125.5076 0.0000 -198125.5076 -198125.5076 0.0000 13142.1790 -5088.2629 609237.9502 13142.1790 -5088.2629 LINE MINIMIZER BRACKET: DX 5.51308e-06 8.83929e-06 DU -0.0479136 0.0701516 DUDX -5136.24 -2917.71 638.046 PRESSURE: 182 13021.1 72.4865 69.6 54.757 13243.8 -146.55 61.3535 -156.417 13162 GPRESSURE: 182 -4891.46 220.832 27.864 75.7133 -5123.91 -30.8384 65.6607 92.347 -5249.13 ENERGY: 182 170.3776 519.0801 1593.0057 23.0332 -212135.1225 11688.3044 15.8567 0.0000 0.0000 -198125.4648 0.0000 -198125.4648 -198125.4648 0.0000 13142.3107 -5088.1661 609237.9502 13142.3107 -5088.1661 LINE MINIMIZER BRACKET: DX 5.51308e-06 1.18806e-06 DU -0.0479136 0.0427091 DUDX -5136.24 -2917.71 -2439.57 PRESSURE: 183 13021 72.4856 69.581 54.7569 13243.7 -146.551 61.3352 -156.418 13161.9 GPRESSURE: 183 -4891.53 220.841 27.8379 75.7174 -5124.02 -30.8435 65.6352 92.3505 -5249.23 ENERGY: 183 170.2172 518.9939 1592.9999 23.0155 -212134.8899 11688.2997 15.8563 0.0000 0.0000 -198125.5075 0.0000 -198125.5075 -198125.5075 0.0000 13142.1790 -5088.2629 609237.9502 13142.1790 -5088.2629 LINE MINIMIZER REDUCING GRADIENT FROM 314066 TO 314.066 PRESSURE: 184 13026.9 78.1087 66.4101 60.3318 13245.2 -136.203 58.0698 -146.268 13155.4 GPRESSURE: 184 -4924.93 226.668 26.9373 85.794 -5167.12 -19.6094 61.5714 101.632 -5306.96 ENERGY: 184 169.1688 526.4234 1594.5262 26.2554 -212503.8293 11711.4713 16.2191 0.0000 0.0000 -198459.7651 0.0000 -198459.7651 -198459.7651 0.0000 13142.4857 -5133.0025 609237.9502 13142.4857 -5133.0025 PRESSURE: 185 13027.5 84.0632 65.5646 66.2368 13246.1 -125.257 57.13 -135.517 13145.8 GPRESSURE: 185 -4964.81 232.876 27.3557 96.2268 -5211.41 -7.55487 58.8768 111.663 -5367.79 ENERGY: 185 204.0061 548.3108 1596.6082 31.8767 -212868.7910 11738.2124 16.6303 0.0000 0.0000 -198733.1464 0.0000 -198733.1464 -198733.1464 0.0000 13139.8046 -5181.3368 609237.9502 13139.8046 -5181.3368 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 463886 TO 463.886 PRESSURE: 186 13008.7 75.8089 61.4708 58.0871 13230 -129.461 53.0832 -139.796 13132.4 GPRESSURE: 186 -4978.36 223.18 21.424 86.4198 -5217.84 -14.3944 53.9641 106.828 -5365.82 ENERGY: 186 149.4452 515.7616 1594.1787 24.0647 -212917.0088 11745.5824 16.5893 0.0000 0.0000 -198871.3869 0.0000 -198871.3869 -198871.3869 0.0000 13123.6939 -5187.3404 609237.9502 13123.6939 -5187.3404 PRESSURE: 187 12979.4 68.3113 58.0279 50.6943 13209.7 -133.151 49.6867 -143.56 13113.5 GPRESSURE: 187 -5004.06 214.37 15.4396 77.5062 -5229.47 -20.5358 48.9211 102.635 -5369.68 ENERGY: 187 154.2805 502.3980 1592.4409 19.6324 -212965.1519 11754.0078 16.6046 0.0000 0.0000 -198925.7878 0.0000 -198925.7878 -198925.7878 0.0000 13100.8567 -5201.0696 609237.9502 13100.8567 -5201.0696 PRESSURE: 188 12940.3 61.4737 54.9098 43.9636 13185.3 -136.133 46.6155 -146.618 13088.9 GPRESSURE: 188 -5040.79 206.353 9.16048 69.3813 -5246.33 -25.5992 43.541 99.4526 -5379.75 ENERGY: 188 216.6438 508.4817 1591.4779 18.8730 -213013.0973 11763.6950 16.6764 0.0000 0.0000 -198897.2496 0.0000 -198897.2496 -198897.2496 0.0000 13071.4793 -5222.2897 609237.9502 13071.4793 -5222.2897 LINE MINIMIZER BRACKET: DX 0.000388967 0.000388967 DU -54.4009 28.5382 DUDX -246749 -32445.2 178193 PRESSURE: 189 12974 67.2216 57.5345 49.6214 13206.2 -133.663 49.2013 -144.085 13110.1 GPRESSURE: 189 -5008.97 213.09 14.5038 76.2096 -5231.72 -21.3925 48.1257 102.077 -5370.8 ENERGY: 189 160.1611 502.0532 1592.2405 19.2700 -212972.4828 11755.4114 16.6120 0.0000 0.0000 -198926.7347 0.0000 -198926.7347 -198926.7347 0.0000 13096.7829 -5203.8299 609237.9502 13096.7829 -5203.8299 LINE MINIMIZER BRACKET: DX 5.96332e-05 0.000329333 DU -0.946944 29.4851 DUDX -32445.2 61.5484 178193 LINE MINIMIZER REDUCING GRADIENT FROM 337881 TO 337.881 PRESSURE: 190 12937.2 68.1749 62.9764 50.7455 13140.2 -141.214 54.5898 -151.82 13066 GPRESSURE: 190 -5049.93 214.277 17.6015 79.9376 -5299.35 -27.1313 49.2838 94.4108 -5414.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 135.8090 499.9669 1591.1402 20.6068 -213105.0126 11773.0262 16.7098 0.0000 0.0000 -199067.7537 0.0000 -199067.7537 -199067.7537 0.0000 13047.7880 -5254.5304 609237.9502 13047.7880 -5254.5304 PRESSURE: 191 12896.1 69.2498 66.1852 51.9909 13066.6 -144.578 57.7431 -155.369 13008 GPRESSURE: 191 -5095.71 215.672 18.3039 83.8389 -5375.24 -28.7752 48.2168 90.7915 -5473.08 ENERGY: 191 176.5564 527.6136 1592.6110 32.8925 -213237.2082 11792.1461 16.9021 0.0000 0.0000 -199098.4865 0.0000 -199098.4865 -199098.4865 0.0000 12990.2317 -5314.6793 609237.9502 12990.2317 -5314.6793 PRESSURE: 192 12851.1 70.2204 66.9214 53.1307 12985.1 -143.863 58.4257 -154.839 12936.4 GPRESSURE: 192 -5145.85 216.942 16.6318 87.5798 -5459.89 -26.5316 44.8861 91.1448 -5546.66 ENERGY: 192 282.3532 584.6610 1595.6431 57.0313 -213369.0183 11812.9347 17.1889 0.0000 0.0000 -199019.2061 0.0000 -199019.2061 -199019.2061 0.0000 12924.2059 -5384.1329 609237.9502 12924.2059 -5384.1329 LINE MINIMIZER BRACKET: DX 0.000579741 0.000579741 DU -30.7328 79.2804 DUDX -148035 41489.8 230386 PRESSURE: 193 12905.5 69.0186 65.6734 51.7209 13083.4 -144.236 57.2439 -154.989 13022 GPRESSURE: 193 -5085.27 215.356 18.3575 82.9755 -5357.87 -28.8114 48.6455 91.2102 -5458.9 ENERGY: 193 162.0187 518.9703 1592.1250 29.2192 -213208.1968 11787.8175 16.8518 0.0000 0.0000 -199101.1942 0.0000 -199101.1942 -199101.1942 0.0000 13003.6024 -5300.6822 609237.9502 13003.6024 -5300.6822 LINE MINIMIZER BRACKET: DX 0.000452476 0.000127265 DU -33.4405 2.70769 DUDX -148035 28.6889 41489.8 LINE MINIMIZER REDUCING GRADIENT FROM 379350 TO 379.35 PRESSURE: 194 12911.7 58.9127 63.8753 41.7213 13078.5 -150.238 55.263 -161.295 13024.8 GPRESSURE: 194 -5100.16 205.107 14.7833 77.9847 -5383.07 -33.0753 43.8808 85.0879 -5485.07 ENERGY: 194 158.1411 525.6615 1593.3759 41.8647 -213530.9516 11818.2456 17.1921 0.0000 0.0000 -199376.4707 0.0000 -199376.4707 -199376.4707 0.0000 13004.9730 -5322.7673 609237.9502 13004.9730 -5322.7673 PRESSURE: 195 12914.2 50.5895 63.908 33.503 13071.4 -154.863 55.1097 -166.227 13019.4 GPRESSURE: 195 -5120.07 196.609 13.706 74.9833 -5410.44 -36.4065 41.5444 79.8592 -5518.79 ENERGY: 195 206.4131 544.4811 1595.3432 60.5253 -213850.7830 11851.6449 17.5727 0.0000 0.0000 -199574.8026 0.0000 -199574.8026 -199574.8026 0.0000 13001.6785 -5349.7661 609237.9502 13001.6785 -5349.7661 PRESSURE: 196 12913.1 44.2284 65.5185 27.2474 13062 -157.886 56.5343 -169.557 13006.6 GPRESSURE: 196 -5144.97 190.063 14.9675 74.3008 -5440.13 -38.7461 41.3982 75.5809 -5559 ENERGY: 196 301.9850 576.7530 1598.1653 85.3885 -214167.6850 11888.0078 17.9937 0.0000 0.0000 -199699.3917 0.0000 -199699.3917 -199699.3917 0.0000 12993.8660 -5381.3677 609237.9502 12993.8660 -5381.3677 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.01517e+06 TO 1015.17 PRESSURE: 197 12930.4 48.9548 61.6747 31.784 13094.3 -151.345 52.6546 -162.867 13037 GPRESSURE: 197 -5136.31 193.751 9.54749 75.682 -5420.23 -33.3402 38.1355 81.678 -5536.65 ENERGY: 197 195.0772 541.5467 1595.5126 56.5924 -214195.8606 11885.1068 17.8831 0.0000 0.0000 -199904.1418 0.0000 -199904.1418 -199904.1418 0.0000 13020.5656 -5364.3989 609237.9502 13020.5656 -5364.3989 PRESSURE: 198 12942.6 55.3117 57.9368 37.9533 13119.1 -141.317 48.8782 -152.688 13057.4 GPRESSURE: 198 -5133.18 199.005 4.3769 78.7547 -5408.4 -24.3668 34.9127 91.2956 -5525.67 ENERGY: 198 151.9838 524.0623 1593.8154 37.5474 -214224.2592 11883.0352 17.8211 0.0000 0.0000 -200015.9940 0.0000 -200015.9940 -200015.9940 0.0000 13039.7028 -5355.7526 609237.9502 13039.7028 -5355.7526 PRESSURE: 199 12949.5 63.25 54.3379 45.7037 13136.6 -127.8 45.2386 -139.021 13067.2 GPRESSURE: 199 -5135.86 205.835 -0.718951 83.4514 -5404.37 -11.635 31.6564 104.574 -5526.53 ENERGY: 199 176.1092 523.0689 1593.1116 26.6976 -214252.8067 11881.7788 17.8077 0.0000 0.0000 -200034.2329 0.0000 -200034.2329 -200034.2329 0.0000 13051.1338 -5355.5877 609237.9502 13051.1338 -5355.5877 LDB: ============= START OF LOAD BALANCING ============== 5.89602 LDB: Largest compute 5841 load 0.014309 is 11.8% of average load 0.121386 LDB: Average compute 0.001171 is 1.0% of average load 0.121386 LDB: TIME 5.89949 LOAD: AVG 0.121386 MAX 0.211428 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 209.598 MB LDB: TIME 5.90092 LOAD: AVG 0.121386 MAX 0.170666 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 TorusLB MEM: 209.609 MB LDB: ============== END OF LOAD BALANCING =============== 5.90418 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.90852 PRESSURE: 200 12951 72.787 50.9792 55.0518 13147.6 -110.442 41.8384 -121.513 13065.9 GPRESSURE: 200 -4440.49 205.336 -0.81669 80.4288 -4694.34 0.0604792 33.0664 115.973 -4814.69 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00312181 s/step 0.018066 days/ns 210.656 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.758568, 0.00343262/step Wall: 0.758568, 0.00343262/step, 0.00171631 hours remaining, 210.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 269.5599 538.0428 1593.5033 22.6866 -214281.4580 11881.3683 17.8429 0.0000 0.0000 -199958.4542 0.0000 -199958.4542 -199958.4542 0.0000 13054.8115 -4649.8410 609237.9502 13054.8115 -4649.8410 LINE MINIMIZER BRACKET: DX 0.000252221 0.000252221 DU -18.2389 75.7788 DUDX -258851 112433 485692 PRESSURE: 201 12948 60.6615 55.4179 43.1712 13132.1 -132.296 46.3301 -143.563 13065.4 GPRESSURE: 201 -4430.48 194.57 5.76732 72.4032 -4691.81 -21.1074 37.3308 94.3085 -4800.43 ENERGY: 201 161.5062 521.6749 1593.2260 29.2193 -214244.1180 11882.0793 17.8066 0.0000 0.0000 -200038.6058 0.0000 -200038.6058 -200038.6058 0.0000 13048.4788 -4640.9054 609237.9502 13048.4788 -4640.9054 LINE MINIMIZER BRACKET: DX 0.000175473 7.67485e-05 DU -22.6118 4.37288 DUDX -258851 -673.613 112433 LINE MINIMIZER REDUCING GRADIENT FROM 370406 TO 370.406 PRESSURE: 202 12969.2 60.5525 65.6526 42.8493 13174.7 -138.336 56.5445 -149.506 13099.2 GPRESSURE: 202 -4417.94 192.005 18.6586 70.4914 -4662.82 -28.2295 49.2739 86.2274 -4777.7 ENERGY: 202 138.1458 508.1837 1592.4754 20.5934 -214307.5183 11884.3550 17.8238 0.0000 0.0000 -200145.9412 0.0000 -200145.9412 -200145.9412 0.0000 13081.0299 -4619.4847 609237.9502 13081.0299 -4619.4847 PRESSURE: 203 12983.9 63.9801 75.055 46.0661 13211.6 -142.996 65.9238 -154.064 13129.6 GPRESSURE: 203 -4412.35 192.896 31.2343 71.9776 -4639.72 -34.5032 61.0528 79.1392 -4758.04 ENERGY: 203 156.3080 509.5833 1593.3570 19.4356 -214370.7237 11887.3714 17.8850 0.0000 0.0000 -200186.7834 0.0000 -200186.7834 -200186.7834 0.0000 13108.3967 -4603.3717 609237.9502 13108.3967 -4603.3717 PRESSURE: 204 12992.1 71.0386 83.4962 52.9115 13242.4 -146.527 74.3419 -157.496 13156.9 GPRESSURE: 204 -4413.65 197.275 43.3375 76.863 -4623.11 -39.9384 72.5323 72.9453 -4742.08 ENERGY: 204 217.9592 524.4106 1595.5756 24.9288 -214433.9150 11891.0970 17.9901 0.0000 0.0000 -200161.9537 0.0000 -200161.9537 -200161.9537 0.0000 13130.4543 -4592.9472 609237.9502 13130.4543 -4592.9472 LINE MINIMIZER BRACKET: DX 0.00037936 0.00037936 DU -40.8422 24.8298 DUDX -195328 -20108.1 153242 PRESSURE: 205 12985.3 64.6185 76.1101 46.6784 13215.6 -143.464 66.9753 -154.518 13133 GPRESSURE: 205 -4412.13 193.227 32.6848 72.3702 -4637.42 -35.1748 62.4262 78.3701 -4755.98 ENERGY: 205 161.2633 510.6650 1593.5656 19.7469 -214378.1167 11887.7724 17.8951 0.0000 0.0000 -200187.2084 0.0000 -200187.2084 -200187.2084 0.0000 13111.2723 -4601.8424 609237.9502 13111.2723 -4601.8424 LINE MINIMIZER BRACKET: DX 4.45781e-05 0.000334782 DU -0.425011 25.2548 DUDX -20108.1 354.449 153242 LINE MINIMIZER REDUCING GRADIENT FROM 245367 TO 245.367 PRESSURE: 206 12999.2 70.8531 69.3774 52.7684 13236.4 -131.307 60.2175 -142.404 13141.7 GPRESSURE: 206 -4416.13 199.247 29.075 81.479 -4638.25 -22.1076 56.0529 89.0166 -4771.81 ENERGY: 206 151.1089 512.0054 1594.5883 22.3958 -214527.4547 11901.5065 18.0570 0.0000 0.0000 -200327.7928 0.0000 -200327.7928 -200327.7928 0.0000 13125.7861 -4608.7295 609237.9502 13125.7861 -4608.7295 PRESSURE: 207 13005.2 77.9526 62.6343 59.7259 13255.6 -118.089 53.4484 -129.226 13148.3 GPRESSURE: 207 -4428.79 206.083 24.8434 91.3535 -4641.28 -7.65994 49.1647 100.959 -4790.14 ENERGY: 207 170.7174 526.8139 1596.1151 28.0991 -214676.2733 11916.3086 18.2555 0.0000 0.0000 -200419.9638 0.0000 -200419.9638 -200419.9638 0.0000 13136.3520 -4620.0711 609237.9502 13136.3520 -4620.0711 PRESSURE: 208 13002.4 85.7519 56.2975 67.3808 13273.1 -103.985 47.0863 -115.165 13152.9 GPRESSURE: 208 -4451.07 213.548 20.3782 101.769 -4646.33 7.84343 42.1438 113.908 -4810.66 ENERGY: 208 223.7075 554.1007 1598.1434 36.9989 -214824.5550 11932.1675 18.4904 0.0000 0.0000 -200460.9467 0.0000 -200460.9467 -200460.9467 0.0000 13142.8375 -4636.0212 609237.9502 13142.8375 -4636.0212 PRESSURE: 209 12990.5 94.138 50.7386 75.6257 13289.3 -89.1045 41.5028 -100.326 13155.6 GPRESSURE: 209 -4483.64 221.504 16.0613 112.56 -4653.22 24.1544 35.3745 127.593 -4833.17 ENERGY: 209 312.8932 593.0386 1600.6768 49.2490 -214972.2575 11949.0721 18.7618 0.0000 0.0000 -200448.5659 0.0000 -200448.5659 -200448.5659 0.0000 13145.1382 -4656.6750 609237.9502 13145.1382 -4656.6750 LINE MINIMIZER BRACKET: DX 0.000667272 0.000667272 DU -40.9829 12.3807 DUDX -99867.7 -21190.8 60092.8 PRESSURE: 210 13000.2 87.9323 54.731 69.5235 13277.6 -100.088 45.5146 -111.279 13153.8 GPRESSURE: 210 -4458.71 215.627 19.2044 104.613 -4647.98 12.1285 40.3152 117.492 -4816.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 243.8377 563.3599 1598.7678 39.9302 -214863.9358 11936.5694 18.5592 0.0000 0.0000 -200462.9116 0.0000 -200462.9116 -200462.9116 0.0000 13143.8733 -4641.0536 609237.9502 13143.8733 -4641.0536 LINE MINIMIZER BRACKET: DX 0.000177884 0.000489388 DU -1.96499 14.3457 DUDX -21190.8 250.239 60092.8 PRESSURE: 211 13000.4 87.7138 54.8838 69.3085 13277.1 -100.483 45.6668 -111.674 13153.8 GPRESSURE: 211 -4457.92 215.42 19.3199 104.33 -4647.82 11.6968 40.4907 117.128 -4815.89 ENERGY: 211 241.7065 562.3957 1598.7037 39.6262 -214860.0383 11936.1272 18.5522 0.0000 0.0000 -200462.9268 0.0000 -200462.9268 -200462.9268 0.0000 13143.7752 -4640.5423 609237.9502 13143.7752 -4640.5423 LINE MINIMIZER BRACKET: DX 0.000160096 1.77884e-05 DU -1.98012 0.0151374 DUDX -21190.8 -1903.66 250.239 PRESSURE: 212 13000.3 87.7876 54.8313 69.3815 13277.3 -100.348 45.6149 -111.54 13153.8 GPRESSURE: 212 -4458.19 215.491 19.2809 104.425 -4647.87 11.8428 40.4284 117.25 -4816.09 ENERGY: 212 242.4399 562.7279 1598.7258 39.7310 -214861.3681 11936.2815 18.5546 0.0000 0.0000 -200462.9075 0.0000 -200462.9075 -200462.9075 0.0000 13143.8144 -4640.7139 609237.9502 13143.8144 -4640.7139 LINE MINIMIZER BRACKET: DX 0.000160096 6.14658e-06 DU -1.98012 0.0193254 DUDX -21190.8 -1903.66 -1159.63 PRESSURE: 213 13000.4 87.7138 54.8839 69.3084 13277.1 -100.483 45.6667 -111.674 13153.8 GPRESSURE: 213 -4457.92 215.42 19.32 104.33 -4647.82 11.6968 40.4906 117.128 -4815.89 ENERGY: 213 241.7065 562.3957 1598.7037 39.6262 -214860.0381 11936.1273 18.5522 0.0000 0.0000 -200462.9266 0.0000 -200462.9266 -200462.9266 0.0000 13143.7750 -4640.5425 609237.9502 13143.7750 -4640.5425 LINE MINIMIZER REDUCING GRADIENT FROM 633047 TO 633.047 PRESSURE: 214 13006.8 72.2718 64.4903 53.8457 13261.6 -105.635 55.1437 -116.922 13141.7 GPRESSURE: 214 -4464.03 198.466 30.2452 88.7598 -4675.92 2.19504 50.3527 109.073 -4837.52 ENERGY: 214 180.6993 542.9823 1597.1433 30.8965 -215102.4891 11967.7877 18.7096 0.0000 0.0000 -200764.2705 0.0000 -200764.2705 -200764.2705 0.0000 13136.7243 -4659.1556 609237.9502 13136.7243 -4659.1556 PRESSURE: 215 13003.8 60.5669 71.0841 42.1214 13241.7 -108.829 61.6093 -120.211 13126.5 GPRESSURE: 215 -4481.05 185.066 37.6053 76.7738 -4708.89 -5.5356 56.7334 102.785 -4861.99 ENERGY: 215 187.8832 535.4022 1595.9504 25.4247 -215343.3742 12001.4838 18.9069 0.0000 0.0000 -200978.3230 0.0000 -200978.3230 -200978.3230 0.0000 13124.0152 -4683.9764 609237.9502 13124.0152 -4683.9764 PRESSURE: 216 12991.4 52.6466 74.5349 34.179 13217.5 -110.042 64.931 -121.521 13108.3 GPRESSURE: 216 -4508.8 175.243 41.2381 68.4081 -4746.63 -11.3176 59.4394 98.48 -4889.42 ENERGY: 216 263.6394 539.5999 1595.1221 22.5100 -215582.5743 12037.3213 19.1441 0.0000 0.0000 -201105.2375 0.0000 -201105.2375 -201105.2375 0.0000 13105.7062 -4714.9494 609237.9502 13105.7062 -4714.9494 PRESSURE: 217 12969.5 48.411 74.6801 29.9212 13189.1 -109.163 64.9469 -120.739 13086.8 GPRESSURE: 217 -4547.12 168.906 40.9707 63.5457 -4788.91 -14.8957 58.2983 96.4526 -4919.98 ENERGY: 217 407.7446 555.4841 1594.6545 21.6638 -215820.1856 12075.4485 19.4213 0.0000 0.0000 -201145.7688 0.0000 -201145.7688 -201145.7688 0.0000 13081.8358 -4752.0039 609237.9502 13081.8358 -4752.0039 PRESSURE: 218 12938.4 47.843 71.27 29.3343 13156.9 -106.029 61.4078 -117.701 13062.5 GPRESSURE: 218 -4595.59 166.048 36.5952 62.1926 -4835.35 -15.9959 53.0717 97.0206 -4953.73 ENERGY: 218 618.9532 582.9886 1594.5319 22.5572 -216055.9736 12116.0579 19.7384 0.0000 0.0000 -201101.1464 0.0000 -201101.1464 -201101.1464 0.0000 13052.5971 -4794.8897 609237.9502 13052.5971 -4794.8897 LINE MINIMIZER BRACKET: DX 0.000544993 0.000544993 DU -40.5313 44.6224 DUDX -150746 7821.33 162264 PRESSURE: 219 12972.1 48.6589 74.8179 30.1727 13192.1 -109.37 65.0968 -120.936 13089.2 GPRESSURE: 219 -4542.81 169.367 41.1922 63.8733 -4784.5 -14.6597 58.5944 96.5456 -4916.77 ENERGY: 219 390.2784 553.3164 1594.6848 21.6655 -215796.5076 12071.5293 19.3918 0.0000 0.0000 -201145.6414 0.0000 -201145.6414 -201145.6414 0.0000 13084.4647 -4748.0265 609237.9502 13084.4647 -4748.0265 LINE MINIMIZER BRACKET: DX 5.44993e-05 0.000544993 DU -0.127416 44.6224 DUDX -7966.15 7821.33 162264 PRESSURE: 220 12970.5 48.4976 74.7353 30.0103 13190.3 -109.255 65.0067 -120.827 13087.8 GPRESSURE: 220 -4543.17 169.456 37.9265 65.0747 -4788.64 -17.7769 55.5 96.7178 -4916.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 400.9384 554.6013 1594.6655 21.6623 -215811.0217 12073.9384 19.4099 0.0000 0.0000 -201145.8059 0.0000 -201145.8059 -201145.8059 0.0000 13082.8617 -4749.4697 609237.9502 13082.8617 -4749.4697 LINE MINIMIZER BRACKET: DX 3.35206e-05 2.09788e-05 DU -0.164549 0.037133 DUDX -7966.15 1710 7821.33 PRESSURE: 221 12970.7 48.519 74.7453 30.0313 13190.5 -109.268 65.0179 -120.838 13087.9 GPRESSURE: 221 -4542.83 169.493 37.9448 65.1035 -4788.29 -17.7568 55.5223 96.73 -4916.33 ENERGY: 221 399.5471 554.4328 1594.6679 21.6623 -215809.1342 12073.6275 19.4076 0.0000 0.0000 -201145.7889 0.0000 -201145.7889 -201145.7889 0.0000 13083.0724 -4749.1513 609237.9502 13083.0724 -4749.1513 LINE MINIMIZER BRACKET: DX 4.33005e-06 2.09788e-05 DU -0.0170041 0.037133 DUDX 460.744 1710 7821.33 PRESSURE: 222 12970.5 48.4974 74.735 30.0103 13190.3 -109.256 65.0067 -120.826 13087.8 GPRESSURE: 222 -4543.17 169.455 37.9262 65.0747 -4788.64 -17.7771 55.5001 96.718 -4916.6 ENERGY: 222 400.9384 554.6013 1594.6655 21.6623 -215811.0222 12073.9383 19.4099 0.0000 0.0000 -201145.8064 0.0000 -201145.8064 -201145.8064 0.0000 13082.8617 -4749.4698 609237.9502 13082.8617 -4749.4698 LINE MINIMIZER REDUCING GRADIENT FROM 1.8802e+06 TO 1880.2 PRESSURE: 223 12982.5 44.9091 77.0655 26.4718 13192 -114.583 67.2457 -126.255 13097.5 GPRESSURE: 223 -4540.74 166.235 37.2369 63.7938 -4794.68 -20.28 54.3758 91.3858 -4915.66 ENERGY: 223 273.1876 534.5857 1594.1361 21.0930 -215920.7271 12089.7238 19.4579 0.0000 0.0000 -201388.5429 0.0000 -201388.5429 -201388.5429 0.0000 13090.6298 -4750.3617 609237.9502 13090.6298 -4750.3617 PRESSURE: 224 12989.1 44.3605 75.2385 25.9745 13191.4 -117.834 65.3262 -129.607 13102.4 GPRESSURE: 224 -4543.62 166.03 32.4044 65.4987 -4803.02 -20.6446 49.1874 88.1271 -4919.57 ENERGY: 224 192.8692 520.2530 1593.6500 21.5372 -216030.0363 12105.9440 19.5264 0.0000 0.0000 -201576.2565 0.0000 -201576.2565 -201576.2565 0.0000 13094.2923 -4755.4031 609237.9502 13094.2923 -4755.4031 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 459618 TO 459.618 PRESSURE: 225 13002 51.109 66.3622 32.8312 13213.9 -120.347 56.4131 -132.236 13123.3 GPRESSURE: 225 -4535.97 173.941 20.7289 74.7463 -4785.29 -18.607 38.8952 86.241 -4907.29 ENERGY: 225 140.1480 505.3298 1592.9210 20.4799 -216066.1925 12108.0420 19.5193 0.0000 0.0000 -201679.7526 0.0000 -201679.7526 -201679.7526 0.0000 13113.0713 -4742.8537 609237.9502 13113.0713 -4742.8537 PRESSURE: 226 13005.6 62.7219 53.1156 44.55 13229.7 -120.384 43.1289 -132.391 13138.5 GPRESSURE: 226 -4538.23 186.54 4.5942 88.6724 -4774.68 -14.2238 24.3551 86.84 -4901.34 ENERGY: 226 167.5191 505.1128 1592.4221 19.6657 -216102.3508 12110.8457 19.5538 0.0000 0.0000 -201687.2317 0.0000 -201687.2317 -201687.2317 0.0000 13124.5508 -4738.0827 609237.9502 13124.5508 -4738.0827 PRESSURE: 227 12999.9 79.1331 35.6501 61.069 13238.7 -117.848 25.6264 -129.969 13147.7 GPRESSURE: 227 -4550.35 203.76 -15.7845 107.226 -4770.98 -7.55609 5.80851 89.8771 -4901.49 ENERGY: 227 272.9319 521.1247 1592.2957 19.0284 -216138.4527 12114.2787 19.6300 0.0000 0.0000 -201599.1633 0.0000 -201599.1633 -201599.1633 0.0000 13128.7872 -4740.9384 609237.9502 13128.7872 -4740.9384 LINE MINIMIZER BRACKET: DX 0.000329866 0.000329866 DU -7.4791 88.0684 DUDX -167792 122387 409747 PRESSURE: 228 13005.2 57.2377 59.2259 39.0206 13223.8 -120.674 49.2543 -132.63 13132.8 GPRESSURE: 228 -4536.07 180.665 11.9333 82.2319 -4778.29 -16.359 30.9908 86.2862 -4903.08 ENERGY: 228 146.3232 503.3251 1592.5911 19.9862 -216087.0965 12109.5837 19.5341 0.0000 0.0000 -201695.7532 0.0000 -201695.7532 -201695.7532 0.0000 13120.5989 -4739.1494 609237.9502 13120.5989 -4739.1494 LINE MINIMIZER BRACKET: DX 0.000190712 0.000139154 DU -16.0005 8.52144 DUDX -167792 222.014 122387 LINE MINIMIZER REDUCING GRADIENT FROM 174457 TO 174.457 PRESSURE: 229 13036.4 51.1635 63.552 33.2251 13269.9 -131.164 53.5434 -143.38 13170.8 GPRESSURE: 229 -4519.08 173.749 12.3659 75.8502 -4745.82 -26.1791 36.4246 75.6589 -4881.9 ENERGY: 229 149.4429 505.7063 1592.5210 18.2399 -216231.9290 12126.0102 19.6435 0.0000 0.0000 -201820.3652 0.0000 -201820.3652 -201820.3652 0.0000 13159.0538 -4715.6001 609237.9502 13159.0538 -4715.6001 PRESSURE: 230 13056 45.1698 65.338 27.5068 13312.9 -141.1 55.293 -153.578 13202 GPRESSURE: 230 -4515.77 166.978 8.87006 69.9645 -4717.11 -35.2557 37.8049 65.7301 -4867.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 212.7354 529.0592 1593.9787 23.4835 -216376.3218 12143.8942 19.8251 0.0000 0.0000 -201853.3456 0.0000 -201853.3456 -201853.3456 0.0000 13190.3330 -4700.2138 609237.9502 13190.3330 -4700.2138 PRESSURE: 231 13064.9 40.379 64.5531 22.9914 13352.6 -149.505 54.4713 -162.242 13226.5 GPRESSURE: 231 -4524.62 161.707 1.72181 65.7887 -4692.66 -42.79 35.4491 57.2169 -4860.37 ENERGY: 231 328.2870 574.7706 1596.1921 34.9977 -216520.4620 12163.1836 20.0790 0.0000 0.0000 -201802.9520 0.0000 -201802.9520 -201802.9520 0.0000 13214.6692 -4692.5489 609237.9502 13214.6692 -4692.5489 LINE MINIMIZER BRACKET: DX 0.000988607 0.000988607 DU -32.9805 50.3936 DUDX -78643.8 9201.26 87352.5 PRESSURE: 232 13054.4 45.767 65.2584 28.0745 13308.4 -140.066 55.2172 -152.514 13199 GPRESSURE: 232 -4515.5 167.667 9.45221 70.5312 -4720 -34.3121 37.8459 66.721 -4868.95 ENERGY: 232 203.1825 525.4140 1593.7685 22.5975 -216360.7633 12141.8949 19.8020 0.0000 0.0000 -201854.1039 0.0000 -201854.1039 -201854.1039 0.0000 13187.2874 -4701.4840 609237.9502 13187.2874 -4701.4840 LINE MINIMIZER BRACKET: DX 0.000881746 0.000106861 DU -33.7387 0.758273 DUDX -78643.8 74.6019 9201.26 LINE MINIMIZER REDUCING GRADIENT FROM 421015 TO 421.015 PRESSURE: 233 13064.2 44.4004 70.1763 26.7786 13285.2 -130.983 60.0852 -143.498 13190.1 GPRESSURE: 233 -4521.09 166.608 13.4847 69.603 -4758.68 -26.1637 41.5412 76.5121 -4894.06 ENERGY: 233 157.5913 521.6241 1594.9174 27.0810 -216536.1229 12167.4396 19.9368 0.0000 0.0000 -202047.5327 0.0000 -202047.5327 -202047.5327 0.0000 13179.8516 -4724.6141 609237.9502 13179.8516 -4724.6141 PRESSURE: 234 13070.2 46.7958 72.9905 29.2437 13251.8 -116.379 62.8484 -128.955 13174.5 GPRESSURE: 234 -4530.77 169.127 15.1227 72.3481 -4807.75 -12.2844 42.7863 92.058 -4926.68 ENERGY: 234 172.6510 540.2446 1596.3103 35.8186 -216710.8437 12194.0869 20.1166 0.0000 0.0000 -202151.6158 0.0000 -202151.6158 -202151.6158 0.0000 13165.5332 -4755.0675 609237.9502 13165.5332 -4755.0675 PRESSURE: 235 13072.3 52.811 73.8206 35.3313 13208 -96.1656 63.628 -108.808 13152.2 GPRESSURE: 235 -4544.65 175.186 14.447 78.8061 -4867.43 7.48292 41.631 113.482 -4966.78 ENERGY: 235 252.8646 579.3083 1597.9522 49.8363 -216884.8062 12221.8614 20.3412 0.0000 0.0000 -202162.6424 0.0000 -202162.6424 -202162.6424 0.0000 13144.1898 -4792.9516 609237.9502 13144.1898 -4792.9516 PRESSURE: 236 13070.2 62.4192 72.655 45.0104 13154 -70.0919 62.4079 -82.7994 13123 GPRESSURE: 236 -4562.81 184.846 11.4901 89.1151 -4937.63 33.4552 38.0561 141.04 -5014.21 ENERGY: 236 401.6489 637.2338 1599.7934 69.8990 -217058.0132 12250.8345 20.6105 0.0000 0.0000 -202077.9931 0.0000 -202077.9931 -202077.9931 0.0000 13115.7412 -4838.2162 609237.9502 13115.7412 -4838.2162 LINE MINIMIZER BRACKET: DX 0.000562298 0.000562298 DU -11.0266 84.6492 DUDX -103819 63852.5 234942 PRESSURE: 237 13072 50.0795 73.7376 32.5737 13226 -104.576 63.5638 -117.193 13161.5 GPRESSURE: 237 -4538.85 172.44 14.976 75.8863 -4843.35 -0.790201 42.3637 104.562 -4950.57 ENERGY: 237 214.2443 562.0406 1597.2952 43.7890 -216818.3771 12211.0963 20.2499 0.0000 0.0000 -202169.6617 0.0000 -202169.6617 -202169.6617 0.0000 13153.1829 -4777.5887 609237.9502 13153.1829 -4777.5887 LINE MINIMIZER BRACKET: DX 0.000347206 0.000215092 DU -18.0459 7.01937 DUDX -103819 -837.351 63852.5 PRESSURE: 238 13072.1 50.3222 73.7538 32.8176 13224.3 -103.772 63.5783 -116.391 13160.7 GPRESSURE: 238 -4539.38 172.687 14.9325 76.1466 -4845.65 -0.00252672 42.2998 105.419 -4952.13 ENERGY: 238 217.6587 563.6390 1597.3593 44.3543 -216824.9270 12212.1718 20.2588 0.0000 0.0000 -202169.4851 0.0000 -202169.4851 -202169.4851 0.0000 13152.3520 -4779.0540 609237.9502 13152.3520 -4779.0540 LINE MINIMIZER BRACKET: DX 0.000347206 2.15092e-05 DU -18.0459 0.176605 DUDX -103819 -837.351 5603.4 PRESSURE: 239 13072 50.0936 73.7347 32.5869 13225.8 -104.491 63.5616 -117.109 13161.5 GPRESSURE: 239 -4538.9 172.455 14.9654 75.9012 -4843.58 -0.706999 42.3517 104.654 -4950.72 ENERGY: 239 214.5813 562.1992 1597.3016 43.8451 -216819.0108 12211.2057 20.2508 0.0000 0.0000 -202169.6270 0.0000 -202169.6270 -202169.6270 0.0000 13153.1023 -4777.7340 609237.9502 13153.1023 -4777.7340 LINE MINIMIZER BRACKET: DX 0.000347206 2.15092e-06 DU -18.0459 0.0346927 DUDX -103819 -837.351 -193.418 PRESSURE: 240 13072 50.0814 73.7378 32.5737 13226 -104.577 63.5638 -117.194 13161.5 GPRESSURE: 240 -4540.8 172.821 14.9023 76.992 -4844.06 -4.10875 41.8194 101.309 -4956.27 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.88376, 0.00312979/step Wall: 0.88376, 0.00312979/step, 0.00153012 hours remaining, 210.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 214.2443 562.0406 1597.2952 43.7890 -216818.3770 12211.0962 20.2499 0.0000 0.0000 -202169.6618 0.0000 -202169.6618 -202169.6618 0.0000 13153.1828 -4780.3734 609237.9502 13153.1828 -4780.3734 LINE MINIMIZER REDUCING GRADIENT FROM 681454 TO 681.454 PRESSURE: 241 13068.8 40.8645 74.6266 23.2066 13241 -117.002 64.4866 -129.694 13171 GPRESSURE: 241 -4558.82 161.114 18.3405 67.7958 -4846.13 -18.0547 43.4652 87.5486 -4962.9 ENERGY: 241 178.3977 541.8521 1596.3754 33.0141 -217067.1167 12252.3951 20.4573 0.0000 0.0000 -202444.6249 0.0000 -202444.6249 -202444.6249 0.0000 13160.2743 -4789.2828 609237.9502 13160.2743 -4789.2828 PRESSURE: 242 13062.8 35.3071 73.3726 17.4974 13250 -125.823 63.2669 -138.587 13178 GPRESSURE: 242 -4580.05 153.102 19.3018 62.3436 -4854.57 -28.5116 42.6636 77.4355 -4972.26 ENERGY: 242 186.2284 533.5155 1595.8609 26.9901 -217314.3355 12295.3612 20.6883 0.0000 0.0000 -202655.6912 0.0000 -202655.6912 -202655.6912 0.0000 13163.5798 -4802.2961 609237.9502 13163.5798 -4802.2961 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 356382 TO 356.382 PRESSURE: 243 13069.4 45.2816 60.7272 27.3118 13285.3 -121.304 50.6822 -134.15 13194.8 GPRESSURE: 243 -4581.71 163.845 4.40225 75.3287 -4826.61 -21.4827 28.1639 78.6665 -4962.78 ENERGY: 243 139.8313 513.1690 1594.6826 24.8617 -217358.4503 12300.6972 20.6828 0.0000 0.0000 -202764.5259 0.0000 -202764.5259 -202764.5259 0.0000 13183.1528 -4790.3651 609237.9502 13183.1528 -4790.3651 PRESSURE: 244 13060.2 60.9959 41.0072 42.8659 13311.4 -114.623 31.0214 -127.549 13202.4 GPRESSURE: 244 -4599.2 180.146 -17.9052 93.7301 -4808.6 -11.3342 6.34094 82.615 -4964.17 ENERGY: 244 199.7697 524.2619 1593.6688 23.5683 -217402.5956 12306.9195 20.7455 0.0000 0.0000 -202733.6619 0.0000 -202733.6619 -202733.6619 0.0000 13191.3453 -4790.6588 609237.9502 13191.3453 -4790.6588 LINE MINIMIZER BRACKET: DX 0.000501065 0.000501065 DU -108.835 30.864 DUDX -356382 -78165.6 199962 PRESSURE: 245 13068.4 49.1179 55.9054 31.1029 13293.5 -119.641 45.8766 -132.509 13197.9 GPRESSURE: 245 -4585.03 167.869 -1.11386 79.9553 -4820.6 -18.948 22.7729 79.5159 -4962.1 ENERGY: 245 146.0233 512.9659 1594.3821 24.4199 -217370.8905 12302.3507 20.6934 0.0000 0.0000 -202770.0551 0.0000 -202770.0551 -202770.0551 0.0000 13186.5659 -4789.2412 609237.9502 13186.5659 -4789.2412 LINE MINIMIZER BRACKET: DX 0.000140117 0.000360948 DU -5.52927 36.3932 DUDX -78165.6 -261.813 199962 LINE MINIMIZER REDUCING GRADIENT FROM 171031 TO 171.031 PRESSURE: 246 13074.4 45.7516 57.8066 27.5306 13313.3 -124.958 47.8286 -137.83 13211.1 GPRESSURE: 246 -4585.74 163.341 3.70316 77.0452 -4811.5 -24.7038 25.3777 70.9072 -4958.29 ENERGY: 246 143.3791 505.7287 1593.2576 19.1980 -217450.3574 12315.0382 20.7518 0.0000 0.0000 -202853.0039 0.0000 -202853.0039 -202853.0039 0.0000 13199.5761 -4785.1752 609237.9502 13199.5761 -4785.1752 PRESSURE: 247 13080 44.1157 60.277 25.6884 13327 -126.743 50.3509 -139.617 13222 GPRESSURE: 247 -4587.33 160.619 8.67581 76.0033 -4808.4 -27.0402 28.2882 65.908 -4956.67 ENERGY: 247 155.7972 510.2154 1592.6695 18.3804 -217529.6695 12328.1560 20.8456 0.0000 0.0000 -202903.6055 0.0000 -202903.6055 -202903.6055 0.0000 13209.6804 -4784.1319 609237.9502 13209.6804 -4784.1319 PRESSURE: 248 13085 44.7006 63.0062 26.068 13335.3 -125.085 53.1312 -137.962 13230.4 GPRESSURE: 248 -4590.01 160.14 13.4636 77.1852 -4810.64 -26.0115 31.2534 64.4315 -4957.58 ENERGY: 248 182.2726 525.5761 1592.7060 20.5590 -217608.8073 12341.7009 20.9748 0.0000 0.0000 -202925.0180 0.0000 -202925.0180 -202925.0180 0.0000 13216.9203 -4786.0781 609237.9502 13216.9203 -4786.0781 PRESSURE: 249 13089 48.0677 65.6015 29.2311 13338.9 -120.255 55.7766 -133.137 13236.1 GPRESSURE: 249 -4594.19 162.433 17.6498 81.1213 -4817.45 -21.819 33.9092 66.2193 -4961.34 ENERGY: 249 221.8435 550.2037 1593.5399 24.7489 -217687.8616 12355.6916 21.1394 0.0000 0.0000 -202920.6947 0.0000 -202920.6947 -202920.6947 0.0000 13221.3202 -4790.9941 609237.9502 13221.3202 -4790.9941 LINE MINIMIZER BRACKET: DX 0.000585137 0.000585137 DU -21.4125 4.32327 DUDX -60820.7 -13541.2 28229.8 PRESSURE: 250 13086.4 45.4606 63.8871 26.7629 13336.9 -123.852 54.0274 -136.732 13232.6 GPRESSURE: 250 -4591.19 160.561 14.9062 78.1323 -4812.38 -24.9918 32.1723 64.6715 -4958.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 193.6805 532.6009 1592.8782 21.7299 -217634.3890 12346.1707 21.0241 0.0000 0.0000 -202926.3047 0.0000 -202926.3047 -202926.3047 0.0000 13218.6489 -4787.3499 609237.9502 13218.6489 -4787.3499 LINE MINIMIZER BRACKET: DX 0.000189288 0.000395849 DU -1.28673 5.61 DUDX -13541.2 538.496 28229.8 PRESSURE: 251 13086.3 45.3752 63.7908 26.6834 13336.8 -123.988 53.9307 -136.866 13232.4 GPRESSURE: 251 -4591.08 160.508 14.7545 78.0294 -4812.19 -25.1055 32.0707 64.6385 -4958.39 ENERGY: 251 192.4786 531.8540 1592.8570 21.6041 -217631.8625 12345.7201 21.0190 0.0000 0.0000 -202926.3296 0.0000 -202926.3296 -202926.3296 0.0000 13218.4815 -4787.2174 609237.9502 13218.4815 -4787.2174 LINE MINIMIZER BRACKET: DX 0.000170359 1.89288e-05 DU -1.31161 0.0248839 DUDX -13541.2 -846.173 538.496 PRESSURE: 252 13086.3 45.3932 63.8193 26.7014 13336.8 -123.959 53.9594 -136.836 13232.4 GPRESSURE: 252 -4591.09 160.519 14.7941 78.0518 -4812.22 -25.0833 32.1012 64.6496 -4958.41 ENERGY: 252 192.7129 531.9995 1592.8611 21.6286 -217632.3544 12345.8078 21.0200 0.0000 0.0000 -202926.3244 0.0000 -202926.3244 -202926.3244 0.0000 13218.5164 -4787.2411 609237.9502 13218.5164 -4787.2411 LINE MINIMIZER BRACKET: DX 0.000170359 3.70631e-06 DU -1.31161 0.00517278 DUDX -13541.2 -846.173 -574.7 PRESSURE: 253 13086.3 45.3753 63.7908 26.6834 13336.8 -123.988 53.9306 -136.867 13232.4 GPRESSURE: 253 -4591.08 160.508 14.7545 78.0294 -4812.19 -25.1056 32.0706 64.6382 -4958.39 ENERGY: 253 192.4786 531.8540 1592.8570 21.6041 -217631.8627 12345.7201 21.0190 0.0000 0.0000 -202926.3299 0.0000 -202926.3299 -202926.3299 0.0000 13218.4815 -4787.2175 609237.9502 13218.4815 -4787.2175 LINE MINIMIZER REDUCING GRADIENT FROM 427367 TO 427.367 PRESSURE: 254 13085.2 43.6255 60.353 24.7921 13329.4 -112.607 50.4492 -125.413 13229.4 GPRESSURE: 254 -4606.38 159.333 11.264 76.5791 -4831.89 -15.1982 26.5108 75.3936 -4972.52 ENERGY: 254 154.2146 521.1554 1593.7656 24.9257 -217761.4058 12368.9997 21.1102 0.0000 0.0000 -203077.2345 0.0000 -203077.2345 -203077.2345 0.0000 13214.6819 -4803.5949 609237.9502 13214.6819 -4803.5949 PRESSURE: 255 13073 42.5953 51.5625 23.6187 13320.9 -101.528 41.6162 -114.261 13219.8 GPRESSURE: 255 -4633.45 158.571 1.97525 75.7162 -4853.22 -5.30647 15.0956 85.8903 -4994.07 ENERGY: 255 178.3696 523.7619 1595.1476 31.9528 -217890.7343 12393.1772 21.2295 0.0000 0.0000 -203147.0959 0.0000 -203147.0959 -203147.0959 0.0000 13204.5508 -4826.9148 609237.9502 13204.5508 -4826.9148 PRESSURE: 256 13049.5 42.0067 37.3365 22.8874 13310.9 -90.8936 27.3473 -103.554 13203.8 GPRESSURE: 256 -4672.25 157.881 -13.2005 75.0874 -4876.42 4.55717 -2.26091 96.1173 -5023.05 ENERGY: 256 267.1603 539.6846 1596.6802 43.2488 -218019.7024 12418.3359 21.3769 0.0000 0.0000 -203133.2157 0.0000 -203133.2157 -203133.2157 0.0000 13188.0570 -4857.2437 609237.9502 13188.0570 -4857.2437 LINE MINIMIZER BRACKET: DX 0.000445118 0.000445118 DU -69.8614 13.8802 DUDX -248913 -62776 127520 PRESSURE: 257 13066.4 42.3565 47.4283 23.3317 13317.7 -97.9243 37.4687 -110.635 13215.2 GPRESSURE: 257 -4645.09 158.343 -2.42674 75.4907 -4860.76 -2.00144 9.97378 89.3348 -5002.92 ENERGY: 257 200.7562 527.5921 1595.6595 35.2313 -217933.8053 12401.4674 21.2756 0.0000 0.0000 -203151.8232 0.0000 -203151.8232 -203151.8232 0.0000 13199.7623 -4836.2560 609237.9502 13199.7623 -4836.2560 LINE MINIMIZER BRACKET: DX 0.000148696 0.000296422 DU -4.72726 18.6074 DUDX -62776 440.222 127520 PRESSURE: 258 13067.1 42.3754 47.874 23.3543 13318 -98.291 37.9156 -111.004 13215.7 GPRESSURE: 258 -4643.85 158.36 -1.95149 75.5111 -4860 -2.34336 10.5184 88.9833 -5001.99 ENERGY: 258 198.1908 527.1408 1595.6079 34.8813 -217929.4900 12400.6327 21.2709 0.0000 0.0000 -203151.7655 0.0000 -203151.7655 -203151.7655 0.0000 13200.2748 -4835.2843 609237.9502 13200.2748 -4835.2843 LINE MINIMIZER BRACKET: DX 1.48696e-05 0.000296422 DU -0.0576905 18.6074 DUDX -5900.87 440.222 127520 PRESSURE: 259 13066.5 42.3597 47.4694 23.3359 13317.7 -97.9704 37.5093 -110.681 13215.2 GPRESSURE: 259 -4644.96 158.344 -2.38448 75.495 -4860.7 -2.04771 10.0208 89.2916 -5002.83 ENERGY: 259 200.4964 527.5463 1595.6543 35.1961 -217933.3943 12401.3833 21.2751 0.0000 0.0000 -203151.8427 0.0000 -203151.8427 -203151.8427 0.0000 13199.8108 -4836.1622 609237.9502 13199.8108 -4836.1622 LINE MINIMIZER BRACKET: DX 1.33826e-05 1.48696e-06 DU -0.0772546 0.0195642 DUDX -5900.87 -194.129 440.222 LINE MINIMIZER REDUCING GRADIENT FROM 461850 TO 461.85 PRESSURE: 260 13097.3 36.9615 65.1501 18.0432 13318.1 -105.62 54.999 -118.416 13236.2 GPRESSURE: 260 -4639.33 150.861 20.6917 67.8091 -4882.42 -14.3576 32.9894 85.512 -4999.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 169.1536 527.8872 1595.7278 28.6967 -218192.7420 12447.9988 21.4583 0.0000 0.0000 -203401.8197 0.0000 -203401.8197 -203401.8197 0.0000 13217.2109 -4840.3443 609237.9502 13217.2109 -4840.3443 PRESSURE: 261 13118.3 33.631 78.3749 14.8194 13316 -112.611 68.0352 -125.49 13252 GPRESSURE: 261 -4640.05 145.457 34.1109 62.1252 -4902.94 -25.2999 46.9911 77.4669 -5000.34 ENERGY: 261 207.4332 540.1713 1595.9966 25.0750 -218450.6389 12496.7019 21.7050 0.0000 0.0000 -203563.5558 0.0000 -203563.5558 -203563.5558 0.0000 13228.7636 -4847.7770 609237.9502 13228.7636 -4847.7770 PRESSURE: 262 13129.4 32.3461 87.181 13.6418 13311.6 -118.868 76.6481 -131.834 13262.5 GPRESSURE: 262 -4650.82 142.282 42.3885 58.6704 -4925.95 -34.8252 55.9735 70.4087 -5007.25 ENERGY: 262 315.7216 563.7482 1596.4952 24.1546 -218706.9934 12547.6258 22.0154 0.0000 0.0000 -203637.2327 0.0000 -203637.2327 -203637.2327 0.0000 13234.5131 -4861.3413 609237.9502 13234.5131 -4861.3413 PRESSURE: 263 13130.9 33.0946 91.5939 14.4994 13305.1 -124.345 80.8706 -137.397 13267.7 GPRESSURE: 263 -4671.44 141.451 45.5546 57.5805 -4951.28 -42.8478 59.947 64.4233 -5019.95 ENERGY: 263 493.9495 597.9372 1597.4530 25.8684 -218961.7425 12600.9476 22.3891 0.0000 0.0000 -203623.1977 0.0000 -203623.1977 -203623.1977 0.0000 13234.5663 -4880.8917 609237.9502 13234.5663 -4880.8917 LINE MINIMIZER BRACKET: DX 0.000637007 0.000637007 DU -73.6769 14.035 DUDX -184223 -46250.9 90381.7 PRESSURE: 264 13131 32.3551 89.1648 13.6885 13309.6 -120.803 78.5684 -133.798 13264.9 GPRESSURE: 264 -4656.72 141.715 44.0312 58.0217 -4934.27 -37.7049 57.8834 68.259 -5010.88 ENERGY: 264 368.2621 574.1585 1596.7549 24.4400 -218793.4512 12565.4007 22.1348 0.0000 0.0000 -203642.3001 0.0000 -203642.3001 -203642.3001 0.0000 13235.1637 -4867.2901 609237.9502 13235.1637 -4867.2901 LINE MINIMIZER BRACKET: DX 0.000215734 0.000421273 DU -5.06743 19.1024 DUDX -46250.9 261.428 90381.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.52514e+06 TO 1525.14 PRESSURE: 265 13148.4 27.6265 81.5365 9.08295 13340.6 -120.333 70.8653 -133.521 13283.3 GPRESSURE: 265 -4649.48 137.859 34.319 56.5118 -4913.9 -34.0202 48.3591 68.0721 -5007.09 ENERGY: 265 244.7957 546.6158 1595.8544 23.1858 -218923.4011 12589.2461 22.1997 0.0000 0.0000 -203901.5036 0.0000 -203901.5036 -203901.5036 0.0000 13257.4410 -4856.8223 609237.9502 13257.4410 -4856.8223 PRESSURE: 266 13159.2 27.6346 71.3144 9.21385 13367.3 -117.664 60.5676 -131.045 13297.8 GPRESSURE: 266 -4649.19 138.806 21.8798 59.849 -4898.13 -27.9366 36.28 70.3496 -5007.61 ENERGY: 266 176.1734 527.5166 1595.1099 22.2624 -219052.9826 12613.7087 22.2813 0.0000 0.0000 -204095.9304 0.0000 -204095.9304 -204095.9304 0.0000 13274.7739 -4851.6416 609237.9502 13274.7739 -4851.6416 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 295725 TO 295.725 PRESSURE: 267 13158.6 32.3617 60.422 14.0341 13394.9 -112.258 49.7115 -125.901 13303.4 GPRESSURE: 267 -4653.09 144.665 9.42257 70.388 -4879.21 -17.6237 24.8023 74.0748 -5011.32 ENERGY: 267 142.3752 504.7243 1593.2373 19.1152 -219097.1602 12619.2345 22.2335 0.0000 0.0000 -204196.2401 0.0000 -204196.2401 -204196.2401 0.0000 13285.6129 -4847.8762 609237.9502 13285.6129 -4847.8762 PRESSURE: 268 13150.2 41.2344 51.3909 22.9999 13410.2 -105.958 40.7126 -119.862 13300.2 GPRESSURE: 268 -4667.11 154.439 -2.83586 84.9467 -4874.75 -4.74178 13.7523 79.7547 -5027.19 ENERGY: 268 193.8116 513.1476 1592.1099 18.7735 -219141.2697 12625.9376 22.3160 0.0000 0.0000 -204175.1735 0.0000 -204175.1735 -204175.1735 0.0000 13286.8326 -4856.3474 609237.9502 13286.8326 -4856.3474 LINE MINIMIZER BRACKET: DX 0.000540204 0.000540204 DU -100.31 21.0667 DUDX -295725 -74409.2 151747 PRESSURE: 269 13156.7 34.8239 57.2389 16.5274 13401.2 -110.302 46.5399 -124.029 13303.3 GPRESSURE: 269 -4656.55 147.454 5.34744 74.7346 -4876.19 -13.6604 21.0965 75.7513 -5015.17 ENERGY: 269 149.8139 503.9654 1592.7274 18.6979 -219111.6037 12621.3174 22.2462 0.0000 0.0000 -204202.8354 0.0000 -204202.8354 -204202.8354 0.0000 13287.0841 -4849.3042 609237.9502 13287.0841 -4849.3042 LINE MINIMIZER BRACKET: DX 0.000177221 0.000362983 DU -6.59524 27.6619 DUDX -74409.2 -528.786 151747 PRESSURE: 270 13156.2 35.3768 56.6012 17.086 13402.4 -109.895 45.9041 -123.641 13303.2 GPRESSURE: 270 -4657.39 148.071 4.50141 75.6712 -4875.77 -12.8169 20.3343 76.1135 -5016.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 152.4724 504.2288 1592.6385 18.6492 -219114.5630 12621.7577 22.2506 0.0000 0.0000 -204202.5659 0.0000 -204202.5659 -204202.5659 0.0000 13287.2596 -4849.7560 609237.9502 13287.2596 -4849.7560 LINE MINIMIZER BRACKET: DX 0.000177221 3.62983e-05 DU -6.59524 0.269516 DUDX -74409.2 -528.786 14670.8 PRESSURE: 271 13156.7 34.8749 57.1646 16.5781 13401.3 -110.26 46.4665 -123.989 13303.3 GPRESSURE: 271 -4656.64 147.512 5.2518 74.8237 -4876.15 -13.5772 21.0115 75.7876 -5015.27 ENERGY: 271 150.0624 503.9853 1592.7183 18.6925 -219111.9259 12621.3586 22.2466 0.0000 0.0000 -204202.8623 0.0000 -204202.8623 -204202.8623 0.0000 13287.0979 -4849.3516 609237.9502 13287.0979 -4849.3516 LINE MINIMIZER BRACKET: DX 3.62983e-06 3.26685e-05 DU -0.0269098 0.296426 DUDX -528.786 990.193 14670.8 PRESSURE: 272 13156.7 34.8672 57.1755 16.5699 13401.3 -110.263 46.4764 -123.992 13303.3 GPRESSURE: 272 -4656.63 147.505 5.26569 74.8099 -4876.16 -13.5836 21.0226 75.7848 -5015.26 ENERGY: 272 150.0373 503.9832 1592.7192 18.6930 -219111.8936 12621.3559 22.2466 0.0000 0.0000 -204202.8584 0.0000 -204202.8584 -204202.8584 0.0000 13287.0973 -4849.3462 609237.9502 13287.0973 -4849.3462 LINE MINIMIZER BRACKET: DX 3.62983e-07 3.26685e-05 DU -0.00393464 0.296426 DUDX 838.296 990.193 14670.8 PRESSURE: 273 13156.7 34.875 57.1646 16.5781 13401.3 -110.261 46.4663 -123.989 13303.3 GPRESSURE: 273 -4656.64 147.512 5.25178 74.8237 -4876.15 -13.5772 21.0113 75.7874 -5015.27 ENERGY: 273 150.0624 503.9853 1592.7183 18.6925 -219111.9259 12621.3586 22.2466 0.0000 0.0000 -204202.8623 0.0000 -204202.8623 -204202.8623 0.0000 13287.0979 -4849.3516 609237.9502 13287.0979 -4849.3516 LINE MINIMIZER REDUCING GRADIENT FROM 133120 TO 133.12 PRESSURE: 274 13162.9 29.4352 65.3832 11.1565 13412.2 -115.645 54.6402 -129.499 13312.2 GPRESSURE: 274 -4656.45 140.206 12.5386 69.4446 -4874.46 -18.3871 29.5605 69.2488 -5012.96 ENERGY: 274 150.1943 502.9747 1592.4810 17.9885 -219196.7072 12636.8213 22.3376 0.0000 0.0000 -204273.9097 0.0000 -204273.9097 -204273.9097 0.0000 13295.7596 -4847.9539 609237.9502 13295.7596 -4847.9539 PRESSURE: 275 13159.6 25.8827 70.5718 7.62351 13422.8 -120.914 59.7842 -134.893 13319 GPRESSURE: 275 -4665.84 134.658 16.5588 65.6887 -4873.18 -23.0174 34.8843 62.6393 -5013.27 ENERGY: 275 183.7954 510.7313 1592.6957 19.6530 -219281.3946 12652.7740 22.4628 0.0000 0.0000 -204299.2824 0.0000 -204299.2824 -204299.2824 0.0000 13300.4919 -4850.7643 609237.9502 13300.4919 -4850.7643 PRESSURE: 276 13147.5 24.8258 72.4163 6.58693 13433.3 -125.675 61.584 -139.777 13323.4 GPRESSURE: 276 -4684.25 131.474 17.0921 64.1422 -4872.35 -27.2037 36.6907 56.2795 -5016.38 ENERGY: 276 247.7242 527.6018 1593.1402 22.9083 -219365.9849 12669.2230 22.6220 0.0000 0.0000 -204282.7653 0.0000 -204282.7653 -204282.7653 0.0000 13301.4007 -4857.6605 609237.9502 13301.4007 -4857.6605 LINE MINIMIZER BRACKET: DX 0.00071299 0.00071299 DU -25.3727 16.5172 DUDX -66922.2 -5384.2 49826.8 PRESSURE: 277 13158.8 25.6493 70.9153 7.39303 13423.9 -121.419 60.1241 -135.41 13319.5 GPRESSURE: 277 -4667.27 134.221 16.7807 65.4214 -4873.09 -23.4614 35.2306 61.9834 -5013.46 ENERGY: 277 188.8866 511.9940 1592.7338 19.9162 -219289.8730 12654.3936 22.4772 0.0000 0.0000 -204299.4717 0.0000 -204299.4717 -204299.4717 0.0000 13300.7487 -4851.2752 609237.9502 13300.7487 -4851.2752 LINE MINIMIZER BRACKET: DX 7.1299e-05 0.000641691 DU -0.189249 16.7064 DUDX -5384.2 444.115 49826.8 PRESSURE: 278 13158.9 25.6757 70.8775 7.41938 13423.8 -121.379 60.0874 -135.371 13319.5 GPRESSURE: 278 -4667.13 134.268 16.7561 65.4522 -4873.1 -23.429 35.1897 62.0368 -5013.45 ENERGY: 278 188.3635 511.8630 1592.7298 19.8892 -219289.0568 12654.2322 22.4757 0.0000 0.0000 -204299.5034 0.0000 -204299.5034 -204299.5034 0.0000 13300.7202 -4851.2276 609237.9502 13300.7202 -4851.2276 LINE MINIMIZER BRACKET: DX 6.41691e-05 7.1299e-06 DU -0.220965 0.031716 DUDX -5384.2 -136.934 444.115 PRESSURE: 279 13158.9 25.6721 70.8815 7.41472 13423.8 -121.381 60.0918 -135.373 13319.5 GPRESSURE: 279 -4667.15 134.261 16.7594 65.4474 -4873.09 -23.4298 35.1938 62.0345 -5013.45 ENERGY: 279 188.4156 511.8761 1592.7302 19.8919 -219289.1438 12654.2509 22.4759 0.0000 0.0000 -204299.5032 0.0000 -204299.5032 -204299.5032 0.0000 13300.7231 -4851.2323 609237.9502 13300.7231 -4851.2323 LINE MINIMIZER BRACKET: DX 6.41691e-05 7.1299e-07 DU -0.220965 0.000227214 DUDX -5384.2 -136.934 -78.8401 PRESSURE: 280 13158.9 25.6765 70.8784 7.41953 13423.8 -121.379 60.0875 -135.371 13319.5 GPRESSURE: 280 -4669.04 132.017 14.0919 61.4062 -4872.66 -26.1326 32.8621 63.35 -5016.36 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.00898, 0.00313056/step Wall: 1.00898, 0.00313055/step, 0.00149571 hours remaining, 210.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 188.3635 511.8630 1592.7298 19.8892 -219289.0509 12654.2323 22.4757 0.0000 0.0000 -204299.4974 0.0000 -204299.4974 -204299.4974 0.0000 13300.7200 -4852.6892 609237.9502 13300.7200 -4852.6892 LINE MINIMIZER REDUCING GRADIENT FROM 348863 TO 348.863 PRESSURE: 281 13170.5 29.5641 64.2 11.1459 13423.3 -111.075 53.2632 -125.011 13323.1 GPRESSURE: 281 -4668.43 136.05 5.05339 64.3985 -4885.28 -15.0288 23.8024 75.7425 -5027.68 ENERGY: 281 146.6778 508.6479 1593.2264 21.0573 -219429.9529 12681.4799 22.5858 0.0000 0.0000 -204456.2778 0.0000 -204456.2778 -204456.2778 0.0000 13305.6243 -4860.4649 609237.9502 13305.6243 -4860.4649 PRESSURE: 282 13179 37.9595 56.3281 19.3833 13413.8 -95.3305 45.2419 -109.21 13322.3 GPRESSURE: 282 -4671.28 144.486 -5.18125 71.8358 -4907.59 1.72541 13.7195 93.6992 -5044.05 ENERGY: 282 160.8919 518.2968 1594.1103 24.8843 -219570.4953 12709.4631 22.7370 0.0000 0.0000 -204540.1121 0.0000 -204540.1121 -204540.1121 0.0000 13305.0262 -4874.3078 609237.9502 13305.0262 -4874.3078 PRESSURE: 283 13184.5 50.4263 47.3806 31.6902 13395.1 -74.1897 36.1426 -88.0148 13317.2 GPRESSURE: 283 -4677.6 156.918 -16.5358 83.4009 -4939.81 24.0283 2.67366 117.165 -5065.2 ENERGY: 283 231.8397 540.8395 1595.3968 32.0408 -219710.5984 12738.2202 22.9292 0.0000 0.0000 -204549.3323 0.0000 -204549.3323 -204549.3323 0.0000 13298.9381 -4894.2037 609237.9502 13298.9381 -4894.2037 PRESSURE: 284 13187 66.6662 37.5282 47.771 13367.2 -47.608 26.139 -61.3775 13307.9 GPRESSURE: 284 -4687.37 173.132 -28.878 98.9604 -4982.1 51.8403 -9.27367 146.156 -5090.94 ENERGY: 284 359.5180 576.1030 1597.1214 43.5863 -219850.2282 12767.7860 23.1623 0.0000 0.0000 -204482.9513 0.0000 -204482.9513 -204482.9513 0.0000 13287.3816 -4920.1350 609237.9502 13287.3816 -4920.1350 LINE MINIMIZER BRACKET: DX 0.00055196 0.00055196 DU -9.22025 66.381 DUDX -85054 50466.5 186897 PRESSURE: 285 13182.8 45.277 50.8618 26.6004 13403.2 -82.7658 39.681 -96.6111 13319.6 GPRESSURE: 285 -4674.83 151.786 -12.1463 78.575 -4926.53 14.9999 6.93584 107.686 -5056.69 ENERGY: 285 198.5133 530.8067 1594.8617 28.9022 -219658.0091 12727.3250 22.8521 0.0000 0.0000 -204554.7482 0.0000 -204554.7482 -204554.7482 0.0000 13301.8718 -4886.0150 609237.9502 13301.8718 -4886.0150 LINE MINIMIZER BRACKET: DX 0.000344613 0.000207348 DU -14.6361 5.41583 DUDX -85054 -663.038 50466.5 PRESSURE: 286 13183 45.7703 50.5227 27.0874 13402.5 -81.9428 39.3376 -95.7874 13319.4 GPRESSURE: 286 -4675.08 152.281 -12.5726 79.0356 -4927.78 15.8669 6.52078 108.593 -5057.51 ENERGY: 286 201.4839 531.7223 1594.9122 29.1901 -219663.2304 12728.4109 22.8596 0.0000 0.0000 -204554.6515 0.0000 -204554.6515 -204554.6515 0.0000 13301.6187 -4886.7906 609237.9502 13301.6187 -4886.7906 LINE MINIMIZER BRACKET: DX 0.000344613 2.07348e-05 DU -14.6361 0.0966573 DUDX -85054 -663.038 4436.91 PRESSURE: 287 13182.8 45.33 50.8316 26.6527 13403.1 -82.6756 39.6501 -96.5234 13319.6 GPRESSURE: 287 -4674.86 151.841 -12.1841 78.6275 -4926.65 15.094 6.89555 107.783 -5056.79 ENERGY: 287 198.8068 530.8974 1594.8667 28.9308 -219658.5570 12727.4360 22.8529 0.0000 0.0000 -204554.7666 0.0000 -204554.7666 -204554.7666 0.0000 13301.8425 -4886.0974 609237.9502 13301.8425 -4886.0974 LINE MINIMIZER BRACKET: DX 2.07348e-06 1.86613e-05 DU -0.0183898 0.115047 DUDX -663.038 -152.967 4436.91 LINE MINIMIZER REDUCING GRADIENT FROM 515446 TO 515.446 PRESSURE: 288 13203.8 36.5069 55.8995 17.6608 13431.9 -101.324 44.5835 -115.173 13345 GPRESSURE: 288 -4666.81 142.461 -5.37394 69.2411 -4915.42 -5.74194 13.2738 88.0373 -5051.77 ENERGY: 288 164.2554 531.3274 1595.1788 25.8447 -219863.0193 12769.3186 23.0657 0.0000 0.0000 -204754.0286 0.0000 -204754.0286 -204754.0286 0.0000 13326.9260 -4878.0027 609237.9502 13326.9260 -4878.0027 PRESSURE: 289 13222.1 30.8871 57.781 11.8726 13455.6 -116.48 46.3288 -130.334 13365.3 GPRESSURE: 289 -4661.79 136.236 -1.92765 62.9834 -4909.73 -22.7656 16.2714 72.1909 -5051.89 ENERGY: 289 180.1829 542.7478 1595.7533 24.3750 -220066.5534 12812.2860 23.3044 0.0000 0.0000 -204887.9040 0.0000 -204887.9040 -204887.9040 0.0000 13347.6666 -4874.4706 609237.9502 13347.6666 -4874.4706 PRESSURE: 290 13237.4 28.5166 56.4041 9.3356 13474.2 -128.109 44.8156 -141.969 13380.6 GPRESSURE: 290 -4659.88 133.201 -1.93991 59.8943 -4909.55 -35.9049 15.8115 60.2501 -5057.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 247.1134 564.5915 1596.5684 24.0580 -220269.3087 12856.3751 23.5688 0.0000 0.0000 -204957.0337 0.0000 -204957.0337 -204957.0337 0.0000 13364.0408 -4875.5104 609237.9502 13364.0408 -4875.5104 PRESSURE: 291 13249.9 29.4816 51.7054 10.1349 13487.6 -136.105 39.98 -149.973 13390.8 GPRESSURE: 291 -4661.1 133.441 -5.52589 60.0653 -4914.87 -45.0512 11.7925 52.3085 -5067.38 ENERGY: 291 365.5458 596.1153 1597.5795 24.6727 -220471.2139 12901.6362 23.8589 0.0000 0.0000 -204961.8056 0.0000 -204961.8056 -204961.8056 0.0000 13376.0738 -4881.1161 609237.9502 13376.0738 -4881.1161 PRESSURE: 292 13259.5 33.9093 43.6311 14.3955 13495.9 -140.328 31.7681 -154.199 13395.9 GPRESSURE: 292 -4665.54 137.094 -12.8032 63.6345 -4925.74 -50.0632 4.10675 48.4431 -5082.64 ENERGY: 292 535.7991 636.3841 1598.7035 26.1219 -220672.2229 12948.1327 24.1745 0.0000 0.0000 -204902.9071 0.0000 -204902.9071 -204902.9071 0.0000 13383.7570 -4891.3067 609237.9502 13383.7570 -4891.3067 LINE MINIMIZER BRACKET: DX 0.000450225 0.000450225 DU -4.77198 58.8986 DUDX -81793.6 60792.1 201133 PRESSURE: 293 13244.9 28.6649 54.1149 9.38813 13482.5 -133.141 42.4478 -147.004 13387 GPRESSURE: 293 -4660.19 132.942 -3.55892 59.6066 -4911.91 -41.6476 13.9438 55.1929 -5062.39 ENERGY: 293 308.7727 581.4733 1597.1285 24.3050 -220385.3417 12882.2164 23.7322 0.0000 0.0000 -204967.7137 0.0000 -204967.7137 -204967.7137 0.0000 13371.4805 -4878.1641 609237.9502 13371.4805 -4878.1641 LINE MINIMIZER BRACKET: DX 0.000258534 0.000191691 DU -10.68 5.90804 DUDX -81793.6 216.041 60792.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.05144e+06 TO 1051.44 PRESSURE: 294 13273.7 27.5458 55.0109 8.26278 13514.3 -124.72 43.29 -138.827 13418.3 GPRESSURE: 294 -4658.32 132.929 -5.0227 61.8862 -4904.03 -32.4649 13.4228 59.5344 -5055.71 ENERGY: 294 204.1954 558.7942 1596.3255 23.6950 -220648.3006 12940.4482 23.8887 0.0000 0.0000 -205300.9536 0.0000 -205300.9536 -205300.9536 0.0000 13402.1161 -4872.6835 609237.9502 13402.1161 -4872.6835 PRESSURE: 295 13299.1 29.8806 53.1303 10.5902 13539.4 -112.161 41.3532 -126.507 13443.9 GPRESSURE: 295 -4659.85 136.365 -9.66511 67.6385 -4903.73 -18.5703 9.79574 68.3836 -5055.18 ENERGY: 295 166.2646 546.1820 1596.0017 24.9022 -220909.8033 13000.7566 24.0884 0.0000 0.0000 -205551.6078 0.0000 -205551.6078 -205551.6078 0.0000 13427.4886 -4872.9189 609237.9502 13427.4886 -4872.9189 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 170675 TO 170.675 PRESSURE: 296 13291.6 22.6809 57.5716 3.62128 13543.2 -108.053 45.9388 -122.608 13447.8 GPRESSURE: 296 -4674.15 127.205 -6.89236 59.9922 -4902.76 -13.5037 12.69 70.1479 -5048.9 ENERGY: 296 145.1683 525.3227 1594.8163 22.1629 -220948.8382 13009.8716 24.0314 0.0000 0.0000 -205627.4651 0.0000 -205627.4651 -205627.4651 0.0000 13427.5505 -4875.2686 609237.9502 13427.5505 -4875.2686 PRESSURE: 297 13281.4 18.252 62.8906 -0.575367 13541 -105.057 51.3964 -119.821 13450.8 GPRESSURE: 297 -4692.03 120.741 -2.74476 55.0615 -4908.43 -8.70639 17.1175 71.3614 -5044.07 ENERGY: 297 151.5181 517.8154 1594.1275 20.8089 -220987.8280 13019.3371 24.0351 0.0000 0.0000 -205660.1860 0.0000 -205660.1860 -205660.1860 0.0000 13424.3982 -4881.5132 609237.9502 13424.3982 -4881.5132 PRESSURE: 298 13268.2 16.6831 69.1147 -1.91091 13532.9 -103.186 57.7543 -118.157 13453 GPRESSURE: 298 -4713.39 117.195 2.9443 53.0443 -4920.43 -4.61647 23.2583 71.6377 -5041.09 ENERGY: 298 185.9735 523.4663 1593.9785 20.8250 -221026.8053 13029.1558 24.0993 0.0000 0.0000 -205649.3070 0.0000 -205649.3070 -205649.3070 0.0000 13417.9994 -4891.6386 609237.9502 13417.9994 -4891.6386 LINE MINIMIZER BRACKET: DX 0.000568894 0.000568894 DU -32.7209 10.879 DUDX -96181.1 -20117.4 56120.5 PRESSURE: 299 13278.3 17.5661 64.3944 -1.20099 13539.5 -104.46 52.9341 -119.276 13451.4 GPRESSURE: 299 -4697.16 119.542 -1.43895 54.2497 -4910.91 -7.58254 18.5178 71.5548 -5043.12 ENERGY: 299 157.6361 518.0067 1594.0364 20.6818 -220997.8122 13021.8182 24.0457 0.0000 0.0000 -205661.5871 0.0000 -205661.5871 -205661.5871 0.0000 13423.0707 -4883.7305 609237.9502 13423.0707 -4883.7305 LDB: ============= START OF LOAD BALANCING ============== 6.22201 LDB: Largest compute 5788 load 0.017634 is 11.5% of average load 0.152833 LDB: Average compute 0.001474 is 1.0% of average load 0.152833 LDB: TIME 6.22544 LOAD: AVG 0.152833 MAX 0.21388 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 210.66 MB LDB: TIME 6.22574 LOAD: AVG 0.152833 MAX 0.21388 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 210.703 MB LDB: TIME 6.22583 LOAD: AVG 0.152833 MAX 0.21388 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 210.703 MB LDB: ============== END OF LOAD BALANCING =============== 6.22773 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.23222 LINE MINIMIZER BRACKET: DX 0.000145827 0.000423067 DU -1.40116 12.2801 DUDX -20117.4 -650.656 56120.5 PRESSURE: 300 13277.3 17.4055 64.8489 -1.34479 13539 -104.301 53.3997 -119.131 13451.6 GPRESSURE: 300 -4700.35 118.127 -0.413932 52.6489 -4913.41 -6.60783 19.1802 72.0143 -5043.26 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.0031321 s/step 0.0181256 days/ns 211.609 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 159.7629 518.2238 1594.0166 20.6620 -221000.7117 13022.5398 24.0496 0.0000 0.0000 -205661.4571 0.0000 -205661.4571 -205661.4571 0.0000 13422.6427 -4885.6739 609237.9502 13422.6427 -4885.6739 LINE MINIMIZER BRACKET: DX 0.000145827 4.23067e-05 DU -1.40116 0.130081 DUDX -20117.4 -650.656 5033.35 PRESSURE: 301 13278.2 17.5523 64.443 -1.21322 13539.5 -104.445 52.9844 -119.263 13451.4 GPRESSURE: 301 -4698.96 118.409 -0.774281 52.8297 -4912.7 -6.90113 18.7924 71.9706 -5043.48 ENERGY: 301 157.8416 518.0251 1594.0343 20.6795 -220998.0994 13021.8953 24.0461 0.0000 0.0000 -205661.5774 0.0000 -205661.5774 -205661.5774 0.0000 13423.0306 -4885.0446 609237.9502 13423.0306 -4885.0446 LINE MINIMIZER BRACKET: DX 0.000145827 4.23067e-06 DU -1.40116 0.00970201 DUDX -20117.4 -650.656 -82.8363 PRESSURE: 302 13278.3 17.5664 64.3948 -1.20116 13539.5 -104.459 52.9334 -119.277 13451.4 GPRESSURE: 302 -4698.81 118.437 -0.819239 52.8442 -4912.61 -6.93206 18.7435 71.9671 -5043.52 ENERGY: 302 157.6360 518.0066 1594.0365 20.6818 -220997.8185 13021.8179 24.0457 0.0000 0.0000 -205661.5940 0.0000 -205661.5940 -205661.5940 0.0000 13423.0698 -4884.9800 609237.9502 13423.0698 -4884.9800 LINE MINIMIZER REDUCING GRADIENT FROM 157498 TO 157.498 PRESSURE: 303 13285.6 20.9506 62.3208 2.20721 13546.7 -102.373 50.8169 -117.28 13458.6 GPRESSURE: 303 -4702.77 122.574 -1.49833 56.9907 -4911.34 -5.38025 16.15 72.1405 -5039.28 ENERGY: 303 152.4041 505.2075 1593.3918 18.0556 -221088.5306 13042.7350 24.0703 0.0000 0.0000 -205752.6664 0.0000 -205752.6664 -205752.6664 0.0000 13430.2954 -4884.4667 609237.9502 13430.2954 -4884.4667 PRESSURE: 304 13285.9 26.3808 57.0694 7.66565 13553.9 -99.4334 45.5218 -114.431 13462.5 GPRESSURE: 304 -4713.42 128.698 -5.39633 62.9663 -4910.41 -3.18724 10.5213 72.795 -5037.74 ENERGY: 304 164.5810 509.5913 1593.1601 17.5231 -221179.1574 13064.5257 24.1367 0.0000 0.0000 -205805.6394 0.0000 -205805.6394 -205805.6394 0.0000 13434.0683 -4887.1882 609237.9502 13434.0683 -4887.1882 PRESSURE: 305 13278.4 33.0942 48.7822 14.4051 13561.3 -96.5267 37.1907 -111.616 13463.4 GPRESSURE: 305 -4731.23 136.1 -12.4987 70.0331 -4909.82 -0.962373 1.95346 73.3453 -5039.22 ENERGY: 305 197.1023 530.5088 1593.6169 20.4338 -221269.6210 13087.3257 24.2450 0.0000 0.0000 -205816.3886 0.0000 -205816.3886 -205816.3886 0.0000 13434.3532 -4893.4249 609237.9502 13434.3532 -4893.4249 PRESSURE: 306 13262.9 40.2171 37.4782 21.5557 13568.5 -94.5601 25.8435 -109.743 13462 GPRESSURE: 306 -4756.65 143.996 -23.0739 77.4252 -4909.86 0.757731 -9.69222 73.2866 -5044 ENERGY: 306 252.5365 566.7193 1594.5959 28.9314 -221359.9559 13111.2755 24.3952 0.0000 0.0000 -205781.5021 0.0000 -205781.5021 -205781.5021 0.0000 13431.1275 -4903.5007 609237.9502 13431.1275 -4903.5007 LINE MINIMIZER BRACKET: DX 0.000690083 0.000690083 DU -10.7491 34.8865 DUDX -46990.1 17132.1 86112.9 PRESSURE: 307 13281.1 31.2553 51.2346 12.5578 13559.4 -97.2494 39.6545 -112.316 13463.4 GPRESSURE: 307 -4725.8 134.081 -10.3361 68.1248 -4909.91 -1.50664 4.4746 73.2681 -5038.55 ENERGY: 307 186.4529 523.3072 1593.4317 19.2308 -221245.9369 13081.2499 24.2126 0.0000 0.0000 -205818.0518 0.0000 -205818.0518 -205818.0518 0.0000 13434.6316 -4891.4220 609237.9502 13434.6316 -4891.4220 LINE MINIMIZER BRACKET: DX 0.000509358 0.000180725 DU -12.4124 1.66325 DUDX -46990.1 -308.66 17132.1 PRESSURE: 308 13280.9 31.438 50.9941 12.7432 13559.5 -97.1798 39.4125 -112.249 13463.4 GPRESSURE: 308 -4726.31 134.281 -10.5487 68.3175 -4909.9 -1.45144 4.22673 73.2743 -5038.62 ENERGY: 308 187.4467 523.9595 1593.4481 19.3350 -221248.3221 13081.8561 24.2157 0.0000 0.0000 -205818.0609 0.0000 -205818.0609 -205818.0609 0.0000 13434.6135 -4891.6123 609237.9502 13434.6135 -4891.6123 LINE MINIMIZER BRACKET: DX 1.80725e-05 0.000162653 DU -0.0090806 1.67233 DUDX -308.66 1406.34 17132.1 PRESSURE: 309 13281 31.3687 51.0782 12.6733 13559.5 -97.207 39.4973 -112.275 13463.4 GPRESSURE: 309 -4726.14 134.208 -10.474 68.2454 -4909.9 -1.47226 4.31483 73.2725 -5038.6 ENERGY: 309 187.0788 523.7179 1593.4420 19.2963 -221247.4462 13081.6257 24.2146 0.0000 0.0000 -205818.0709 0.0000 -205818.0709 -205818.0709 0.0000 13434.6166 -4891.5459 609237.9502 13434.6166 -4891.5459 LINE MINIMIZER BRACKET: DX 1.14149e-05 6.65764e-06 DU -0.0190481 0.00996748 DUDX -308.66 774.128 1406.34 PRESSURE: 310 13281 31.3489 51.105 12.6529 13559.4 -97.2172 39.5239 -112.284 13463.4 GPRESSURE: 310 -4726.08 134.188 -10.45 68.2219 -4909.91 -1.48094 4.34113 73.2668 -5038.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 186.9792 523.6526 1593.4404 19.2858 -221247.2326 13081.5697 24.2142 0.0000 0.0000 -205818.0907 0.0000 -205818.0907 -205818.0907 0.0000 13434.6168 -4891.5272 609237.9502 13434.6168 -4891.5272 LINE MINIMIZER BRACKET: DX 9.6062e-06 1.80867e-06 DU -0.0388277 0.0197796 DUDX -308.66 602.545 774.128 PRESSURE: 311 13281 31.338 51.1151 12.6415 13559.4 -97.2125 39.5349 -112.28 13463.4 GPRESSURE: 311 -4726.06 134.173 -10.4399 68.2122 -4909.91 -1.47569 4.35449 73.2765 -5038.59 ENERGY: 311 186.9264 523.6179 1593.4395 19.2803 -221247.0966 13081.5373 24.2141 0.0000 0.0000 -205818.0812 0.0000 -205818.0812 -205818.0812 0.0000 13434.6183 -4891.5166 609237.9502 13434.6183 -4891.5166 LINE MINIMIZER BRACKET: DX 9.6062e-07 1.80867e-06 DU -0.00947097 0.0197796 DUDX 511.312 602.545 774.128 PRESSURE: 312 13281 31.3487 51.1049 12.6527 13559.4 -97.217 39.5241 -112.284 13463.4 GPRESSURE: 312 -4726.08 134.187 -10.45 68.2217 -4909.91 -1.48074 4.34132 73.2667 -5038.59 ENERGY: 312 186.9792 523.6526 1593.4404 19.2858 -221247.2340 13081.5697 24.2142 0.0000 0.0000 -205818.0920 0.0000 -205818.0920 -205818.0920 0.0000 13434.6167 -4891.5274 609237.9502 13434.6167 -4891.5274 LINE MINIMIZER REDUCING GRADIENT FROM 345167 TO 345.167 PRESSURE: 313 13300.9 23.5428 61.1097 4.75909 13570.1 -105.281 49.4363 -120.351 13477.8 GPRESSURE: 313 -4715.18 125.898 2.39354 60.2598 -4906.85 -13.6899 15.6659 64.0776 -5033.05 ENERGY: 313 152.5349 528.1691 1594.0031 20.7500 -221348.4214 13105.3157 24.2927 0.0000 0.0000 -205923.3559 0.0000 -205923.3559 -205923.3559 0.0000 13449.6032 -4885.0257 609237.9502 13449.6032 -4885.0257 PRESSURE: 314 13321.1 18.0546 68.8355 -0.815622 13575.9 -109.298 57.0694 -124.372 13485.1 GPRESSURE: 314 -4704.19 119.904 12.7134 54.4403 -4908.53 -21.8747 24.6258 58.9357 -5035.04 ENERGY: 314 151.4423 544.0873 1594.6418 22.6768 -221449.3878 13129.6189 24.3963 0.0000 0.0000 -205982.5244 0.0000 -205982.5244 -205982.5244 0.0000 13460.7007 -4882.5835 609237.9502 13460.7007 -4882.5835 PRESSURE: 315 13341.3 15.4765 73.6638 -3.47993 13577.5 -109.512 61.8013 -124.59 13485.6 GPRESSURE: 315 -4693.54 116.858 19.8395 51.4131 -4914.21 -26.2882 30.5583 57.5451 -5043.85 ENERGY: 315 177.7229 571.2925 1595.5731 25.0727 -221550.2878 13154.4997 24.5250 0.0000 0.0000 -206001.6019 0.0000 -206001.6019 -206001.6019 0.0000 13468.0989 -4883.8645 609237.9502 13468.0989 -4883.8645 PRESSURE: 316 13360.5 16.4953 74.9681 -2.54627 13576.1 -106.92 63.0107 -122 13479.9 GPRESSURE: 316 -4684.05 117.496 23.0754 51.9315 -4922.67 -27.8731 32.7806 58.8689 -5058.56 ENERGY: 316 223.6126 607.9001 1597.5896 28.0239 -221650.9103 13179.9989 24.6790 0.0000 0.0000 -205989.1062 0.0000 -205989.1062 -205989.1062 0.0000 13472.1725 -4888.4245 609237.9502 13472.1725 -4888.4245 LINE MINIMIZER BRACKET: DX 0.000376256 0.000376256 DU -19.0775 12.4957 DUDX -100591 -3001.68 65573.7 PRESSURE: 317 13343.2 15.3955 73.9649 -3.56984 13577.4 -109.344 62.0934 -124.421 13485.3 GPRESSURE: 317 -4692.53 116.735 20.346 51.285 -4914.96 -26.5363 30.9627 57.5956 -5045.07 ENERGY: 317 181.5721 574.5690 1595.7097 25.3403 -221560.3831 13157.0177 24.5393 0.0000 0.0000 -206001.6350 0.0000 -206001.6350 -206001.6350 0.0000 13468.6452 -4884.1858 609237.9502 13468.6452 -4884.1858 LINE MINIMIZER BRACKET: DX 3.76256e-05 0.00033863 DU -0.0330751 12.5288 DUDX -3001.68 5394.72 65573.7 PRESSURE: 318 13342.4 15.4185 73.8425 -3.54161 13577.4 -109.428 61.9748 -124.504 13485.4 GPRESSURE: 318 -4692.95 116.778 20.1344 51.3358 -4914.65 -26.4382 30.797 57.5646 -5044.54 ENERGY: 318 179.8934 573.1403 1595.6494 25.2243 -221556.0606 13155.9302 24.5331 0.0000 0.0000 -206001.6898 0.0000 -206001.6898 -206001.6898 0.0000 13468.4122 -4884.0458 609237.9502 13468.4122 -4884.0458 LINE MINIMIZER BRACKET: DX 2.14488e-05 1.61768e-05 DU -0.087862 0.0547869 DUDX -3001.68 1812.12 5394.72 PRESSURE: 319 13342.2 15.4222 73.8101 -3.53789 13577.5 -109.433 61.943 -124.51 13485.4 GPRESSURE: 319 -4693.03 116.785 20.0843 51.338 -4914.56 -26.4072 30.7544 57.5721 -5044.43 ENERGY: 319 179.5564 572.8520 1595.6374 25.2008 -221555.1006 13155.7095 24.5319 0.0000 0.0000 -206001.6125 0.0000 -206001.6125 -206001.6125 0.0000 13468.3750 -4884.0066 609237.9502 13468.3750 -4884.0066 LINE MINIMIZER BRACKET: DX 3.28914e-06 1.61768e-05 DU -0.0772937 0.0547869 DUDX 1077.21 1812.12 5394.72 PRESSURE: 320 13342.4 15.4178 73.8425 -3.54146 13577.4 -109.428 61.9748 -124.505 13485.4 GPRESSURE: 320 -4693.8 116.603 21.9156 52.5802 -4914.51 -29.6777 31.2828 56.6496 -5044.56 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.14441, 0.00338565/step Wall: 1.14441, 0.00338565/step, 0.00157997 hours remaining, 211.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 179.8934 573.1403 1595.6494 25.2243 -221556.0629 13155.9303 24.5331 0.0000 0.0000 -206001.6920 0.0000 -206001.6920 -206001.6920 0.0000 13468.4119 -4884.2917 609237.9502 13468.4119 -4884.2917 LINE MINIMIZER REDUCING GRADIENT FROM 363737 TO 363.737 PRESSURE: 321 13361 7.57328 71.784 -11.4657 13593.8 -99.8107 59.739 -114.96 13503.3 GPRESSURE: 321 -4690.41 107.739 19.38 46.109 -4915.73 -18.269 26.2679 68.0555 -5050.21 ENERGY: 321 159.6305 570.4696 1595.9226 28.4354 -221732.7806 13195.6914 24.6516 0.0000 0.0000 -206157.9795 0.0000 -206157.9795 -206157.9795 0.0000 13486.0472 -4885.4491 609237.9502 13486.0472 -4885.4491 PRESSURE: 322 13368.8 0.323068 69.6396 -18.7932 13609.9 -91.9555 57.4162 -107.179 13520.4 GPRESSURE: 322 -4698.15 99.6788 16.562 40.4304 -4917.37 -8.32037 21.1699 77.8784 -5057.27 ENERGY: 322 184.6103 572.7685 1596.4233 33.8050 -221909.0694 13236.6013 24.7977 0.0000 0.0000 -206260.0633 0.0000 -206260.0633 -206260.0633 0.0000 13499.7034 -4890.9327 609237.9502 13499.7034 -4890.9327 PRESSURE: 323 13365.7 -6.56915 67.6167 -25.7645 13625.9 -85.8071 55.2139 -101.099 13536.5 GPRESSURE: 323 -4717.24 92.2195 13.7511 35.3317 -4919.35 0.0657314 16.2895 86.0275 -5065.37 ENERGY: 323 256.0911 579.9167 1597.1111 41.9370 -222084.8066 13278.6801 24.9715 0.0000 0.0000 -206306.0990 0.0000 -206306.0990 -206306.0990 0.0000 13509.3656 -4900.6529 609237.9502 13509.3656 -4900.6529 PRESSURE: 324 13351.8 -13.2087 65.8213 -32.4807 13641.8 -81.3418 53.2384 -96.7075 13551.5 GPRESSURE: 324 -4747.75 85.3055 11.0671 30.7332 -4921.53 6.8155 11.7543 92.3992 -5074.27 ENERGY: 324 374.3464 591.8870 1597.9613 53.7048 -222259.9575 13321.9490 25.1731 0.0000 0.0000 -206294.9359 0.0000 -206294.9359 -206294.9359 0.0000 13515.0379 -4914.5185 609237.9502 13515.0379 -4914.5185 LINE MINIMIZER BRACKET: DX 0.000502369 0.000502369 DU -46.0357 11.1632 DUDX -148314 -36619.5 76228.2 PRESSURE: 325 13362.5 -8.66166 67.0125 -27.8811 13630.8 -84.2281 54.5537 -99.543 13541.3 GPRESSURE: 325 -4725.5 90.0066 12.885 33.847 -4920 2.34979 14.8202 88.2087 -5068.05 ENERGY: 325 287.8799 583.1264 1597.3592 45.1590 -222139.3618 13292.0192 25.0313 0.0000 0.0000 -206308.7868 0.0000 -206308.7868 -206308.7868 0.0000 13511.5631 -4904.5179 609237.9502 13511.5631 -4904.5179 LINE MINIMIZER BRACKET: DX 0.000156325 0.000346044 DU -2.68777 13.8509 DUDX -36619.5 -1595.91 76228.2 PRESSURE: 326 13361.7 -9.11668 66.8932 -28.3408 13631.9 -83.9057 54.4222 -99.225 13542.4 GPRESSURE: 326 -4727.49 89.5309 12.7034 33.5319 -4920.16 2.83039 14.512 88.6681 -5068.65 ENERGY: 326 295.5317 583.8987 1597.4162 45.9228 -222151.4486 13294.9887 25.0449 0.0000 0.0000 -206308.6456 0.0000 -206308.6456 -206308.6456 0.0000 13511.9942 -4905.4314 609237.9502 13511.9942 -4905.4314 LINE MINIMIZER BRACKET: DX 0.000156325 3.46044e-05 DU -2.68777 0.141209 DUDX -36619.5 -1595.91 6172.98 PRESSURE: 327 13362.4 -8.73561 66.9998 -27.9558 13631 -84.176 54.5395 -99.4922 13541.5 GPRESSURE: 327 -4725.78 89.9285 12.8644 33.7918 -4920.04 2.42509 14.7823 88.2792 -5068.13 ENERGY: 327 288.9421 583.2336 1597.3672 45.2652 -222141.0805 13292.4270 25.0332 0.0000 0.0000 -206308.8123 0.0000 -206308.8123 -206308.8123 0.0000 13511.6173 -4904.6526 609237.9502 13511.6173 -4904.6526 LINE MINIMIZER BRACKET: DX 4.86435e-06 2.97401e-05 DU -0.0254741 0.166683 DUDX -1595.91 -503.854 6172.98 PRESSURE: 328 13362.3 -8.76655 66.9879 -27.9881 13631.1 -84.1561 54.5261 -99.4723 13541.6 GPRESSURE: 328 -4725.95 89.8974 12.8457 33.7731 -4920.05 2.45909 14.7546 88.3148 -5068.18 ENERGY: 328 289.5937 583.2994 1597.3720 45.3303 -222142.1104 13292.6884 25.0343 0.0000 0.0000 -206308.7922 0.0000 -206308.7922 -206308.7922 0.0000 13511.6579 -4904.7270 609237.9502 13511.6579 -4904.7270 LINE MINIMIZER BRACKET: DX 4.86435e-06 2.97401e-06 DU -0.0254741 0.0200622 DUDX -1595.91 -503.854 163.582 LINE MINIMIZER REDUCING GRADIENT FROM 975155 TO 975.155 PRESSURE: 329 13403 -6.05973 68.6465 -25.297 13646.1 -87.9275 56.1459 -103.375 13558.5 GPRESSURE: 329 -4696.26 91.1011 13.3515 36.8701 -4917.92 -2.26162 16.7225 81.2838 -5059.17 ENERGY: 329 207.8003 571.4070 1596.6320 39.9013 -222277.8802 13326.0204 25.1239 0.0000 0.0000 -206510.9953 0.0000 -206510.9953 -206510.9953 0.0000 13535.8485 -4891.1189 609237.9502 13535.8485 -4891.1189 PRESSURE: 330 13433.2 -1.22127 70.8206 -20.4766 13660.8 -91.8272 58.2809 -107.406 13575.2 GPRESSURE: 330 -4677.14 94.5847 14.0569 42.1784 -4916.12 -7.16589 18.9853 74.0571 -5050.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 170.1574 561.6538 1595.9809 35.7339 -222413.3465 13360.1373 25.2326 0.0000 0.0000 -206664.4507 0.0000 -206664.4507 -206664.4507 0.0000 13556.4175 -4881.1024 609237.9502 13556.4175 -4881.1024 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 191381 TO 191.381 PRESSURE: 331 13426.9 7.5935 66.4021 -11.6566 13670.3 -97.6303 53.9688 -113.32 13584.4 GPRESSURE: 331 -4685.3 104.483 7.16532 50.1042 -4908.74 -12.3289 14.9673 66.4369 -5036.52 ENERGY: 331 150.6939 538.0328 1594.4659 29.9705 -222440.9697 13366.5609 25.2162 0.0000 0.0000 -206736.0295 0.0000 -206736.0295 -206736.0295 0.0000 13560.5008 -4876.8510 609237.9502 13560.5008 -4876.8510 PRESSURE: 332 13414.2 16.2567 62.4705 -2.98788 13679.3 -103.5 50.1419 -119.299 13589.9 GPRESSURE: 332 -4700.2 114.345 0.453019 57.7769 -4902.18 -17.6848 11.2503 58.6028 -5026.72 ENERGY: 332 152.4557 523.6142 1593.5298 25.3220 -222468.4083 13373.3925 25.2290 0.0000 0.0000 -206774.8651 0.0000 -206774.8651 -206774.8651 0.0000 13561.1474 -4876.3664 609237.9502 13561.1474 -4876.3664 PRESSURE: 333 13396 24.6512 59.0602 5.41422 13687.4 -109.081 46.8357 -124.99 13591.4 GPRESSURE: 333 -4721.16 124.03 -6.04374 65.0552 -4897.1 -22.8615 7.87968 50.9595 -5021.48 ENERGY: 333 175.6931 519.6788 1593.4107 22.0714 -222495.8324 13380.5778 25.2708 0.0000 0.0000 -206779.1298 0.0000 -206779.1298 -206779.1298 0.0000 13558.2879 -4879.9125 609237.9502 13558.2879 -4879.9125 PRESSURE: 334 13372.8 32.6832 56.378 13.4527 13694.3 -113.724 44.2566 -129.743 13588.6 GPRESSURE: 334 -4747.41 133.475 -12.0345 71.9157 -4893.61 -27.3024 5.10506 44.0687 -5021.38 ENERGY: 334 221.2588 526.9676 1594.2267 20.4856 -222523.2298 13388.1410 25.3416 0.0000 0.0000 -206746.8086 0.0000 -206746.8086 -206746.8086 0.0000 13551.9011 -4887.4683 609237.9502 13551.9011 -4887.4683 LINE MINIMIZER BRACKET: DX 0.00045565 0.00045565 DU -4.26471 32.3212 DUDX -48004.9 29967.8 111558 PRESSURE: 335 13403.6 21.4946 60.2823 2.25589 13684.5 -107.016 48.0174 -122.883 13591.4 GPRESSURE: 335 -4712.5 120.364 -3.61185 62.3367 -4898.85 -20.9384 9.10511 53.815 -5022.87 ENERGY: 335 164.2631 519.9020 1593.3444 23.1284 -222485.3337 13377.8044 25.2514 0.0000 0.0000 -206781.6400 0.0000 -206781.6400 -206781.6400 0.0000 13559.8011 -4878.0757 609237.9502 13559.8011 -4878.0757 LINE MINIMIZER BRACKET: DX 0.000282046 0.000173604 DU -6.77486 2.51015 DUDX -48004.9 -249.127 29967.8 PRESSURE: 336 13402.8 21.8131 60.1543 2.57388 13684.8 -107.223 47.8941 -123.095 13591.4 GPRESSURE: 336 -4713.34 120.73 -3.85672 62.6093 -4898.67 -21.1291 8.97559 53.5284 -5022.71 ENERGY: 336 165.2619 519.8082 1593.3447 23.0123 -222486.4304 13378.0758 25.2532 0.0000 0.0000 -206781.6744 0.0000 -206781.6744 -206781.6744 0.0000 13559.6664 -4878.2388 609237.9502 13559.6664 -4878.2388 LINE MINIMIZER BRACKET: DX 1.73604e-05 0.000156244 DU -0.0344708 2.54462 DUDX -249.127 2744.14 29967.8 PRESSURE: 337 13403 21.724 60.1928 2.4837 13684.7 -107.168 47.9314 -123.039 13591.4 GPRESSURE: 337 -4713.1 120.628 -3.78777 62.5325 -4898.73 -21.0801 9.01525 53.6062 -5022.77 ENERGY: 337 164.9689 519.8337 1593.3445 23.0457 -222486.1629 13377.9920 25.2527 0.0000 0.0000 -206781.7255 0.0000 -206781.7255 -206781.7255 0.0000 13559.6935 -4878.2031 609237.9502 13559.6935 -4878.2031 LINE MINIMIZER BRACKET: DX 1.23243e-05 5.03617e-06 DU -0.0855263 0.0510555 DUDX -249.127 1875.22 2744.14 PRESSURE: 338 13403.1 21.7 60.2035 2.45993 13684.7 -107.154 47.9417 -123.024 13591.4 GPRESSURE: 338 -4713.04 120.6 -3.76789 62.5107 -4898.74 -21.0682 9.02584 53.6256 -5022.78 ENERGY: 338 164.8931 519.8406 1593.3444 23.0545 -222486.0630 13377.9710 25.2525 0.0000 0.0000 -206781.7069 0.0000 -206781.7069 -206781.7069 0.0000 13559.7074 -4878.1869 609237.9502 13559.7074 -4878.1869 LINE MINIMIZER BRACKET: DX 1.31089e-06 5.03617e-06 DU -0.0185469 0.0510555 DUDX 1649.15 1875.22 2744.14 PRESSURE: 339 13403 21.724 60.1926 2.48371 13684.7 -107.168 47.9315 -123.039 13591.4 GPRESSURE: 339 -4713.1 120.628 -3.78796 62.5325 -4898.73 -21.0802 9.01542 53.6062 -5022.77 ENERGY: 339 164.9689 519.8337 1593.3445 23.0457 -222486.1631 13377.9920 25.2527 0.0000 0.0000 -206781.7256 0.0000 -206781.7256 -206781.7256 0.0000 13559.6934 -4878.2032 609237.9502 13559.6934 -4878.2032 LINE MINIMIZER REDUCING GRADIENT FROM 187718 TO 187.718 PRESSURE: 340 13400.8 17.8402 58.3022 -1.49783 13687.1 -101.693 46.0456 -117.629 13595.9 GPRESSURE: 340 -4720.02 119.328 -6.21944 57.8348 -4899.52 -12.8789 6.32081 63.2886 -5029.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 157.5678 510.1958 1593.5441 18.8212 -222546.0869 13390.3100 25.3074 0.0000 0.0000 -206850.3406 0.0000 -206850.3406 -206850.3406 0.0000 13561.2913 -4883.1328 609237.9502 13561.2913 -4883.1328 PRESSURE: 341 13397.6 15.894 55.2803 -3.54343 13684.2 -92.5943 43.028 -108.596 13595.2 GPRESSURE: 341 -4727.37 117.132 -11.0894 53.8552 -4908.18 -1.35107 2.36807 74.6666 -5037.44 ENERGY: 341 176.9303 512.4486 1594.5307 18.1603 -222605.9730 13403.5565 25.3930 0.0000 0.0000 -206874.9536 0.0000 -206874.9536 -206874.9536 0.0000 13558.9805 -4890.9980 609237.9502 13558.9805 -4890.9980 PRESSURE: 342 13393.7 15.3544 51.7114 -4.18113 13674.7 -79.3301 39.4627 -95.397 13589.3 GPRESSURE: 342 -4735.84 116.465 -16.7648 51.2912 -4923.5 13.831 -2.2549 89.7702 -5049.43 ENERGY: 342 227.5364 526.3521 1595.7766 21.8714 -222665.7558 13417.6670 25.5095 0.0000 0.0000 -206851.0428 0.0000 -206851.0428 -206851.0428 0.0000 13552.5522 -4902.9232 609237.9502 13552.5522 -4902.9232 LINE MINIMIZER BRACKET: DX 0.000472666 0.000472666 DU -24.613 23.9109 DUDX -100448 -2572.7 102730 PRESSURE: 343 13397.2 15.782 54.9468 -3.66316 13683.6 -91.4515 42.6957 -107.459 13594.8 GPRESSURE: 343 -4728.2 117.001 -11.6182 53.5422 -4909.39 -0.0042984 1.92974 76.0025 -5038.42 ENERGY: 343 180.5206 513.3225 1594.6508 18.3253 -222611.9328 13404.9252 25.4032 0.0000 0.0000 -206874.7851 0.0000 -206874.7851 -206874.7851 0.0000 13558.5256 -4892.0041 609237.9502 13558.5256 -4892.0041 LINE MINIMIZER BRACKET: DX 0.000472666 4.72666e-05 DU -24.613 0.1685 DUDX -100448 -2572.7 7621.38 PRESSURE: 344 13397.5 15.8673 55.2108 -3.57205 13684.1 -92.3448 42.9594 -108.348 13595.1 GPRESSURE: 344 -4727.55 117.1 -11.1948 53.788 -4908.44 -1.06277 2.27273 74.9471 -5037.63 ENERGY: 344 177.6597 512.6246 1594.5545 18.1907 -222607.2095 13403.8405 25.3951 0.0000 0.0000 -206874.9445 0.0000 -206874.9445 -206874.9445 0.0000 13558.8864 -4891.2070 609237.9502 13558.8864 -4891.2070 LINE MINIMIZER BRACKET: DX 0.000472666 9.9064e-06 DU -24.613 0.00910209 DUDX -100448 -2572.7 -480.977 PRESSURE: 345 13397.6 15.8926 55.286 -3.54469 13684.2 -92.5851 43.0337 -108.586 13595.2 GPRESSURE: 345 -4727.38 117.131 -11.0802 53.8558 -4908.19 -1.34666 2.36972 74.6628 -5037.43 ENERGY: 345 176.9340 512.4517 1594.5292 18.1597 -222605.9693 13403.5565 25.3930 0.0000 0.0000 -206874.9452 0.0000 -206874.9452 -206874.9452 0.0000 13558.9798 -4890.9978 609237.9502 13558.9798 -4890.9978 LINE MINIMIZER REDUCING GRADIENT FROM 251829 TO 251.829 PRESSURE: 346 13413.3 7.94598 59.3965 -11.7055 13684.8 -91.1081 47.0803 -107.11 13601.3 GPRESSURE: 346 -4716.33 108.659 -6.48307 45.5103 -4914.93 0.427102 6.91623 78.5686 -5046.28 ENERGY: 346 162.4020 510.0211 1595.2196 20.2765 -222698.8760 13425.1800 25.4928 0.0000 0.0000 -206960.2840 0.0000 -206960.2840 -206960.2840 0.0000 13566.4555 -4892.5115 609237.9502 13566.4555 -4892.5115 PRESSURE: 347 13425.1 1.04309 62.1488 -18.8242 13685.1 -89.5614 49.7658 -105.567 13603.5 GPRESSURE: 347 -4709.11 101.176 -3.04334 38.1795 -4922.64 1.83926 10.4428 81.8758 -5057.61 ENERGY: 347 160.9439 521.3986 1596.2899 24.7400 -222791.7483 13447.8442 25.6169 0.0000 0.0000 -207014.9149 0.0000 -207014.9149 -207014.9149 0.0000 13571.2364 -4896.4528 609237.9502 13571.2364 -4896.4528 PRESSURE: 348 13433.2 -4.79658 63.5375 -24.8776 13684.7 -87.475 51.0893 -103.483 13602.1 GPRESSURE: 348 -4705.75 94.6355 -0.935318 31.8579 -4931.6 3.24765 12.8301 84.9187 -5071.13 ENERGY: 348 171.4029 546.0549 1597.8294 30.7557 -222884.5155 13471.4605 25.7654 0.0000 0.0000 -207041.2467 0.0000 -207041.2467 -207041.2467 0.0000 13573.3373 -4902.8261 609237.9502 13573.3373 -4902.8261 PRESSURE: 349 13437.9 -9.90107 63.5992 -30.196 13683.2 -84.4752 51.0851 -100.484 13597.2 GPRESSURE: 349 -4706.21 88.7742 -0.364577 26.2558 -4942.12 5.06287 13.9239 88.0562 -5086.71 ENERGY: 349 193.0891 583.1620 1599.9189 37.9516 -222977.2159 13495.9847 25.9383 0.0000 0.0000 -207041.1714 0.0000 -207041.1714 -207041.1714 0.0000 13572.7680 -4911.6832 609237.9502 13572.7680 -4911.6832 LINE MINIMIZER BRACKET: DX 0.000404045 0.000404045 DU -26.3319 0.0753749 DUDX -101018 -35096.6 26848.7 PRESSURE: 350 13436 -7.41975 63.7304 -27.6066 13684.1 -86.1125 51.2493 -102.121 13600 GPRESSURE: 350 -4705.51 91.6391 -0.446491 28.9932 -4936.64 4.08162 13.5374 86.449 -5078.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 180.8004 562.8992 1598.7941 34.1972 -222930.6899 13483.5394 25.8483 0.0000 0.0000 -207044.6113 0.0000 -207044.6113 -207044.6113 0.0000 13573.3732 -4906.9309 609237.9502 13573.3732 -4906.9309 LINE MINIMIZER BRACKET: DX 0.000200954 0.000203091 DU -3.36451 3.43989 DUDX -35096.6 -3968.12 26848.7 PRESSURE: 351 13436.2 -7.67247 63.7271 -27.8701 13684.1 -85.961 51.2438 -101.97 13599.8 GPRESSURE: 351 -4705.54 91.3476 -0.426891 28.715 -4937.16 4.17158 13.5889 86.604 -5079.42 ENERGY: 351 181.9032 564.7851 1598.9001 34.5605 -222935.3243 13484.7791 25.8571 0.0000 0.0000 -207044.5392 0.0000 -207044.5392 -207044.5392 0.0000 13573.3475 -4907.3727 609237.9502 13573.3475 -4907.3727 LINE MINIMIZER BRACKET: DX 0.000200954 2.03091e-05 DU -3.36451 0.0720127 DUDX -35096.6 -3968.12 -855.883 PRESSURE: 352 13436 -7.41971 63.7307 -27.6065 13684.1 -86.1125 51.2492 -102.121 13600 GPRESSURE: 352 -4705.51 91.6391 -0.446226 28.9934 -4936.64 4.08157 13.5374 86.4494 -5078.64 ENERGY: 352 180.8004 562.8984 1598.7940 34.1972 -222930.6901 13483.5394 25.8483 0.0000 0.0000 -207044.6124 0.0000 -207044.6124 -207044.6124 0.0000 13573.3731 -4906.9310 609237.9502 13573.3731 -4906.9310 LINE MINIMIZER REDUCING GRADIENT FROM 278385 TO 278.385 PRESSURE: 353 13459 5.90512 54.5051 -14.5891 13728.9 -97.4184 41.8314 -113.476 13618.4 GPRESSURE: 353 -4694.66 108.461 -11.1358 45.6372 -4909.23 -7.91677 6.92634 70.756 -5081.81 ENERGY: 353 167.5342 591.0737 1600.7401 37.4081 -223120.8737 13530.7507 26.0856 0.0000 0.0000 -207167.2812 0.0000 -207167.2812 -207167.2812 0.0000 13602.1211 -4895.2323 609237.9502 13602.1211 -4895.2323 PRESSURE: 354 13474.1 18.8818 42.3999 -1.91832 13766.9 -110.038 29.5326 -126.144 13630.1 GPRESSURE: 354 -4694.21 124.754 -25.7268 61.9366 -4889.01 -21.0518 -3.20586 53.9327 -5091.66 ENERGY: 354 222.2916 643.3184 1603.3888 41.6361 -223310.5855 13579.9812 26.3787 0.0000 0.0000 -207193.5906 0.0000 -207193.5906 -207193.5906 0.0000 13623.6952 -4891.6257 609237.9502 13623.6952 -4891.6257 PRESSURE: 355 13481.9 31.1931 27.7128 10.0864 13797.2 -123.552 14.652 -139.707 13635.6 GPRESSURE: 355 -4704.61 140.366 -44.3287 77.5843 -4875.85 -34.8659 -16.9384 36.4572 -5108.26 ENERGY: 355 341.9332 717.6588 1606.7140 47.0326 -223499.8644 13631.3091 26.7276 0.0000 0.0000 -207128.4892 0.0000 -207128.4892 -207128.4892 0.0000 13638.2407 -4896.2392 609237.9502 13638.2407 -4896.2392 LINE MINIMIZER BRACKET: DX 0.000618904 0.000618904 DU -26.3094 65.1014 DUDX -118537 34998.4 179437 PRESSURE: 356 13471.4 15.9515 45.3989 -4.77977 13758.9 -107.128 32.5765 -123.223 13628 GPRESSURE: 356 -4693.33 121.074 -22.06 58.288 -4892.93 -18.0611 -0.638603 57.7906 -5088.86 ENERGY: 356 204.0921 628.9719 1602.7185 40.5837 -223267.7343 13568.6924 26.3077 0.0000 0.0000 -207196.3681 0.0000 -207196.3681 -207196.3681 0.0000 13619.4604 -4891.7088 609237.9502 13619.4604 -4891.7088 LINE MINIMIZER BRACKET: DX 0.000479172 0.000139732 DU -29.0868 2.77742 DUDX -118537 749.029 34998.4 PRESSURE: 357 13470.4 14.9482 46.3891 -5.75996 13756.1 -106.126 33.5812 -122.219 13627.2 GPRESSURE: 357 -4693.19 119.816 -20.8575 57.0268 -4894.36 -17.0249 0.213199 59.1155 -5087.98 ENERGY: 357 198.6386 624.5003 1602.5002 40.2368 -223253.0541 13564.8436 26.2840 0.0000 0.0000 -207196.0507 0.0000 -207196.0507 -207196.0507 0.0000 13617.9175 -4891.8442 609237.9502 13617.9175 -4891.8442 LINE MINIMIZER BRACKET: DX 4.79172e-05 0.000139732 DU -0.317335 2.77742 DUDX -11017.9 749.029 34998.4 PRESSURE: 358 13471.3 15.8491 45.501 -4.88024 13758.7 -107.018 32.6797 -123.113 13628 GPRESSURE: 358 -4693.33 120.947 -21.935 58.1605 -4893.08 -17.9463 -0.549673 57.9306 -5088.77 ENERGY: 358 203.5289 628.5172 1602.6965 40.5487 -223266.2984 13568.3075 26.3053 0.0000 0.0000 -207196.3944 0.0000 -207196.3944 -207196.3944 0.0000 13619.3014 -4891.7274 609237.9502 13619.3014 -4891.7274 LINE MINIMIZER BRACKET: DX 4.31255e-05 4.79172e-06 DU -0.343644 0.0263087 DUDX -11017.9 -426.148 749.029 PRESSURE: 359 13471.3 15.8659 45.4879 -4.86338 13758.7 -107.026 32.6658 -123.122 13628 GPRESSURE: 359 -4693.33 120.965 -21.9489 58.1805 -4893.06 -17.957 -0.56428 57.9217 -5088.77 ENERGY: 359 203.5850 628.5624 1602.6987 40.5522 -223266.4215 13568.3440 26.3055 0.0000 0.0000 -207196.3737 0.0000 -207196.3737 -207196.3737 0.0000 13619.3203 -4891.7218 609237.9502 13619.3203 -4891.7218 LINE MINIMIZER BRACKET: DX 4.31255e-05 4.79172e-07 DU -0.343644 0.0206779 DUDX -11017.9 -426.148 -308.527 PRESSURE: 360 13471.3 15.8494 45.5005 -4.88059 13758.7 -107.018 32.6797 -123.113 13628 GPRESSURE: 360 -4697.66 121.471 -23.1475 59.6551 -4889.44 -19.2681 -2.57584 55.1931 -5088.63 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.26927, 0.00312165/step Wall: 1.26927, 0.00312165/step, 0.00142208 hours remaining, 211.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 203.5289 628.5172 1602.6965 40.5487 -223266.3026 13568.3074 26.3053 0.0000 0.0000 -207196.3986 0.0000 -207196.3986 -207196.3986 0.0000 13619.3014 -4891.9111 609237.9502 13619.3014 -4891.9111 LINE MINIMIZER REDUCING GRADIENT FROM 428626 TO 428.626 PRESSURE: 361 13513.9 23.2485 49.3526 2.34871 13806.5 -115.307 36.2462 -131.642 13690.3 GPRESSURE: 361 -4687.23 132.607 -22.2356 67.991 -4871.52 -24.9782 0.0941505 42.1814 -5053.01 ENERGY: 361 193.2566 644.5352 1603.2697 42.7579 -223558.8978 13644.4265 26.5309 0.0000 0.0000 -207404.1211 0.0000 -207404.1211 -207404.1211 0.0000 13670.2475 -4870.5904 609237.9502 13670.2475 -4870.5904 PRESSURE: 362 13554.5 31.0818 52.1798 10.014 13851 -122.096 38.7861 -138.672 13747.3 GPRESSURE: 362 -4681.55 143.844 -23.9152 76.3239 -4856.72 -29.1723 0.108588 30.7861 -5023.65 ENERGY: 362 231.4574 673.2459 1604.0888 46.2900 -223850.1150 13723.5960 26.7973 0.0000 0.0000 -207544.6397 0.0000 -207544.6397 -207544.6397 0.0000 13717.6004 -4853.9739 609237.9502 13717.6004 -4853.9739 PRESSURE: 363 13592.9 39.2276 54.242 17.9883 13893 -127.436 40.5605 -144.253 13799 GPRESSURE: 363 -4679.46 155.073 -27.3099 84.5421 -4844.38 -32.0501 -1.69184 20.934 -5000.59 ENERGY: 363 316.2725 715.7128 1605.2288 51.7845 -224139.7950 13806.2174 27.1042 0.0000 0.0000 -207617.4749 0.0000 -207617.4749 -207617.4749 0.0000 13761.6167 -4841.4784 609237.9502 13761.6167 -4841.4784 PRESSURE: 364 13629.1 47.7138 55.8914 26.3067 13933 -131.515 41.9214 -148.572 13845.9 GPRESSURE: 364 -4679.78 166.285 -31.2236 92.6334 -4833.84 -33.9249 -4.19398 12.3937 -4983.31 ENERGY: 364 445.4987 772.9694 1606.7334 61.9339 -224427.8058 13892.8221 27.4517 0.0000 0.0000 -207620.3965 0.0000 -207620.3965 -207620.3965 0.0000 13802.6390 -4832.3096 609237.9502 13802.6390 -4832.3096 PRESSURE: 365 13660.7 56.6515 57.9366 35.0768 13971.7 -134.019 43.6777 -151.313 13891 GPRESSURE: 365 -4683.28 177.409 -33.9155 100.478 -4824.38 -34.6147 -5.79145 5.45715 -4969.16 ENERGY: 365 616.6150 844.4587 1608.6073 90.3562 -224714.0319 13984.1871 27.8398 0.0000 0.0000 -207541.9678 0.0000 -207541.9678 -207541.9678 0.0000 13841.1199 -4825.6054 609237.9502 13841.1199 -4825.6054 LINE MINIMIZER BRACKET: DX 0.000563236 0.000563236 DU -2.92167 78.4288 DUDX -71457 51149.2 216240 PRESSURE: 366 13613 43.8075 55.0129 22.4774 13915 -129.827 41.1736 -146.774 13825.2 GPRESSURE: 366 -4678.98 161.15 -29.4028 89.0203 -4838.52 -33.2551 -3.05713 16.1303 -4990.34 ENERGY: 366 381.2755 744.8030 1606.0035 56.4027 -224297.1889 13853.0115 27.2889 0.0000 0.0000 -207628.4038 0.0000 -207628.4038 -207628.4038 0.0000 13784.3854 -4835.9491 609237.9502 13784.3854 -4835.9491 LINE MINIMIZER BRACKET: DX 0.000307548 0.000255687 DU -10.9289 8.00722 DUDX -71457 -5962.67 51149.2 PRESSURE: 367 13614.6 44.1898 55.0853 22.8519 13916.8 -130.011 41.2331 -146.969 13827.3 GPRESSURE: 367 -4679.01 161.654 -29.586 89.3844 -4838.05 -33.3362 -3.17453 15.7389 -4989.59 ENERGY: 367 387.2813 747.4475 1606.0729 56.8690 -224310.2907 13856.9581 27.3048 0.0000 0.0000 -207628.3570 0.0000 -207628.3570 -207628.3570 0.0000 13786.2329 -4835.5507 609237.9502 13786.2329 -4835.5507 LINE MINIMIZER BRACKET: DX 0.000307548 2.55687e-05 DU -10.9289 0.0467569 DUDX -71457 -5962.67 -401.238 PRESSURE: 368 13613 43.8078 55.013 22.4775 13915 -129.827 41.1738 -146.774 13825.2 GPRESSURE: 368 -4678.98 161.15 -29.4026 89.0206 -4838.52 -33.255 -3.05685 16.1302 -4990.34 ENERGY: 368 381.2753 744.8027 1606.0035 56.4028 -224297.1888 13853.0116 27.2889 0.0000 0.0000 -207628.4040 0.0000 -207628.4040 -207628.4040 0.0000 13784.3851 -4835.9492 609237.9502 13784.3851 -4835.9492 LINE MINIMIZER REDUCING GRADIENT FROM 1.41848e+06 TO 1418.48 PRESSURE: 369 13647.3 32.0676 66.2898 10.7805 13941.2 -135.434 52.3593 -152.69 13854.8 GPRESSURE: 369 -4666.8 147.89 -16.8119 76.3417 -4837.3 -39.5564 7.25718 9.92171 -4984.03 ENERGY: 369 248.2860 694.6919 1605.2147 45.0794 -224544.9327 13926.7753 27.4225 0.0000 0.0000 -207997.4629 0.0000 -207997.4629 -207997.4629 0.0000 13814.4151 -4829.3765 609237.9502 13814.4151 -4829.3765 PRESSURE: 370 13674.9 22.2131 72.7693 0.969407 13957.3 -137.682 58.747 -155.249 13878 GPRESSURE: 370 -4661.3 136.17 -8.95013 65.2357 -4845.76 -42.2582 12.9666 7.19258 -4984.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 192.7537 673.2091 1604.6812 39.5748 -224791.1837 14003.2442 27.6088 0.0000 0.0000 -208250.1119 0.0000 -208250.1119 -208250.1119 0.0000 13836.7530 -4830.6474 609237.9502 13836.7530 -4830.6474 PRESSURE: 371 13695.5 14.1842 73.49 -7.01533 13963.9 -136.608 59.3724 -154.483 13894.1 GPRESSURE: 371 -4662.91 126.145 -6.86933 55.8731 -4863.58 -41.5707 12.9833 7.75536 -4993.45 ENERGY: 371 222.6965 676.0287 1604.4459 36.0800 -225035.8933 14082.5672 27.8478 0.0000 0.0000 -208386.2272 0.0000 -208386.2272 -208386.2272 0.0000 13851.1535 -4839.9789 609237.9502 13851.1535 -4839.9789 PRESSURE: 372 13708.6 8.13025 67.9414 -13.0224 13961.2 -132.131 53.7312 -150.318 13902.8 GPRESSURE: 372 -4672.08 118.071 -11.1488 48.5015 -4890.15 -37.5181 6.72471 11.5811 -5009.97 ENERGY: 372 343.7034 699.4886 1604.6235 34.1534 -225278.8590 14164.9772 28.1395 0.0000 0.0000 -208403.7734 0.0000 -208403.7734 -208403.7734 0.0000 13857.5518 -4857.4009 609237.9502 13857.5518 -4857.4009 PRESSURE: 373 13713.8 4.25982 55.7987 -16.8481 13950.1 -124.125 41.4939 -142.62 13903.9 GPRESSURE: 373 -4689.21 112.182 -22.1512 43.3676 -4924.89 -30.0489 -6.18817 18.7196 -5034.63 ENERGY: 373 558.8476 740.9888 1605.4835 33.8596 -225520.0151 14250.7329 28.4837 0.0000 0.0000 -208301.6189 0.0000 -208301.6189 -208301.6189 0.0000 13855.9390 -4882.9092 609237.9502 13855.9390 -4882.9092 LINE MINIMIZER BRACKET: DX 0.000303237 0.000303237 DU -17.5462 102.155 DUDX -257959 133660 526650 PRESSURE: 374 13704.9 10.0043 70.6139 -11.1654 13963.2 -134.076 56.4364 -152.153 13900.6 GPRESSURE: 374 -4667.98 120.65 -8.90696 50.8463 -4879.88 -39.3274 9.64779 9.89168 -5003.27 ENERGY: 374 290.8917 689.0951 1604.5020 34.6487 -225194.1715 14135.8567 28.0317 0.0000 0.0000 -208411.1456 0.0000 -208411.1456 -208411.1456 0.0000 13856.2500 -4850.3757 609237.9502 13856.2500 -4850.3757 LINE MINIMIZER BRACKET: DX 0.000197425 0.000105811 DU -24.9184 7.37217 DUDX -257959 -3460.23 133660 PRESSURE: 375 13705.4 9.80499 70.3831 -11.3631 13963 -133.897 56.2012 -151.986 13900.9 GPRESSURE: 375 -4668.35 120.382 -9.09382 50.5999 -4880.88 -39.1627 9.38988 10.0462 -5003.89 ENERGY: 375 295.6585 690.0285 1604.5109 34.5905 -225202.6757 14138.7473 28.0422 0.0000 0.0000 -208411.0977 0.0000 -208411.0977 -208411.0977 0.0000 13856.4177 -4851.0405 609237.9502 13856.4177 -4851.0405 LINE MINIMIZER BRACKET: DX 0.000197425 1.05811e-05 DU -24.9184 0.0478549 DUDX -257959 -3460.23 10231.3 PRESSURE: 376 13705 9.964 70.5686 -11.2063 13963.2 -134.038 56.3906 -152.12 13900.7 GPRESSURE: 376 -4668.06 120.596 -8.94491 50.7931 -4880.11 -39.2932 9.59542 9.92172 -5003.4 ENERGY: 376 291.9151 689.2954 1604.5039 34.6360 -225196.0385 14136.4874 28.0340 0.0000 0.0000 -208411.1668 0.0000 -208411.1668 -208411.1668 0.0000 13856.2861 -4850.5212 609237.9502 13856.2861 -4850.5212 LINE MINIMIZER BRACKET: DX 2.29322e-06 8.28791e-06 DU -0.0211914 0.0690463 DUDX -3460.23 -493.516 10231.3 LINE MINIMIZER REDUCING GRADIENT FROM 954284 TO 954.284 PRESSURE: 377 13735.3 -0.145004 75.7533 -21.3496 13985.7 -115.552 61.5615 -133.899 13929 GPRESSURE: 377 -4646.67 106.694 -0.546651 39.5515 -4867.91 -18.1792 13.8922 30.2988 -4984.89 ENERGY: 377 205.2353 633.2503 1603.4608 33.0983 -225397.5095 14196.5729 28.1523 0.0000 0.0000 -208697.7395 0.0000 -208697.7395 -208697.7395 0.0000 13883.3259 -4833.1565 609237.9502 13883.3259 -4833.1565 PRESSURE: 378 13757.7 -5.96258 74.9351 -27.2032 14005 -92.9571 60.729 -111.57 13948.5 GPRESSURE: 378 -4634.04 97.526 1.3431 33.0901 -4859.11 6.84543 11.6757 54.6711 -4975.69 ENERGY: 378 192.7695 596.5502 1603.0710 33.6279 -225597.8691 14259.3825 28.3225 0.0000 0.0000 -208884.1455 0.0000 -208884.1455 -208884.1455 0.0000 13903.7313 -4822.9464 609237.9502 13903.7313 -4822.9464 PRESSURE: 379 13771.9 -7.7179 68.0098 -28.9934 14021 -66.593 53.7881 -85.4738 13959.3 GPRESSURE: 379 -4630.48 92.7451 -3.39749 31.0603 -4854.01 35.6045 2.81397 82.7972 -4975.77 ENERGY: 379 256.3144 580.5515 1603.0289 36.2927 -225796.9448 14324.9062 28.5447 0.0000 0.0000 -208967.3063 0.0000 -208967.3063 -208967.3063 0.0000 13917.4156 -4820.0857 609237.9502 13917.4156 -4820.0857 PRESSURE: 380 13778 -5.54866 54.8906 -26.8578 14033.6 -36.5618 40.6547 -55.7098 13961.7 GPRESSURE: 380 -4640.39 87.6431 -17.4833 30.0935 -4850.24 71.7375 -11.1662 119.382 -4986.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 396.2725 586.0278 1603.2762 41.5128 -225994.6353 14393.2175 28.8188 0.0000 0.0000 -208945.5097 0.0000 -208945.5097 -208945.5097 0.0000 13924.4459 -4825.7703 609237.9502 13924.4459 -4825.7703 LINE MINIMIZER BRACKET: DX 0.000351285 0.000351285 DU -83.1608 21.7966 DUDX -389106 -94139.1 203880 PRESSURE: 381 13774.6 -7.44993 64.7111 -28.735 14025.2 -57.9289 50.4853 -76.8883 13960.9 GPRESSURE: 381 -4635.64 87.7405 -8.79589 28.2311 -4850.58 48.6089 0.394135 96.7243 -4979.34 ENERGY: 381 290.4668 579.9162 1603.0751 37.5650 -225856.7060 14345.1962 28.6218 0.0000 0.0000 -208971.8648 0.0000 -208971.8648 -208971.8648 0.0000 13920.2374 -4821.8541 609237.9502 13920.2374 -4821.8541 LINE MINIMIZER BRACKET: DX 0.000105866 0.00024542 DU -4.55855 26.3551 DUDX -94139.1 -4636.94 203880 PRESSURE: 382 13775.2 -7.34228 63.867 -28.6318 14026.1 -55.8662 49.6404 -74.8457 13961.2 GPRESSURE: 382 -4635.91 87.6488 -9.51386 28.3285 -4850.43 50.843 -0.615144 98.9097 -4979.87 ENERGY: 382 299.3719 580.0479 1603.0889 37.8949 -225870.4369 14349.9350 28.6404 0.0000 0.0000 -208971.4579 0.0000 -208971.4579 -208971.4579 0.0000 13920.8176 -4822.0709 609237.9502 13920.8176 -4822.0709 LINE MINIMIZER BRACKET: DX 0.000105866 2.4542e-05 DU -4.55855 0.406924 DUDX -94139.1 -4636.94 16178.2 PRESSURE: 383 13774.7 -7.43413 64.6167 -28.7202 14025.3 -57.7092 50.3911 -76.6716 13960.9 GPRESSURE: 383 -4635.67 87.7363 -8.87343 28.2456 -4850.55 48.8457 0.282701 96.9524 -4979.39 ENERGY: 383 291.4218 579.9254 1603.0765 37.6004 -225858.1907 14345.7091 28.6239 0.0000 0.0000 -208971.8336 0.0000 -208971.8336 -208971.8336 0.0000 13920.3064 -4821.8719 609237.9502 13920.3064 -4821.8719 LINE MINIMIZER BRACKET: DX 0.000105866 2.68172e-06 DU -4.55855 0.03125 DUDX -94139.1 -4636.94 -2363.63 PRESSURE: 384 13774.6 -7.44985 64.7109 -28.7348 14025.2 -57.9289 50.4853 -76.8882 13960.9 GPRESSURE: 384 -4635.64 87.7405 -8.79604 28.2312 -4850.58 48.609 0.394147 96.7245 -4979.34 ENERGY: 384 290.4669 579.9162 1603.0751 37.5650 -225856.7044 14345.1961 28.6218 0.0000 0.0000 -208971.8633 0.0000 -208971.8633 -208971.8633 0.0000 13920.2377 -4821.8538 609237.9502 13920.2377 -4821.8538 LINE MINIMIZER REDUCING GRADIENT FROM 988763 TO 988.763 PRESSURE: 385 13791.6 -12.6366 69.9574 -34.0074 14078.8 -76.5406 55.9557 -95.7405 13996.3 GPRESSURE: 385 -4631.74 80.2573 -2.46833 24.5762 -4811.08 27.9057 7.76637 75.806 -4956.47 ENERGY: 385 193.4910 555.0188 1602.7500 32.0714 -226057.1821 14410.3296 28.7399 0.0000 0.0000 -209234.7814 0.0000 -209234.7814 -209234.7814 0.0000 13955.5901 -4799.7654 609237.9502 13955.5901 -4799.7654 PRESSURE: 386 13804.5 -14.3015 73.4579 -35.7571 14123.3 -90.8694 59.6787 -110.312 14024.6 GPRESSURE: 386 -4631.8 76.2353 2.05821 24.4147 -4780.39 11.4785 13.1195 59.164 -4941.04 ENERGY: 386 171.4860 548.7751 1602.6142 29.7926 -226256.3912 14478.8858 28.9070 0.0000 0.0000 -209395.9304 0.0000 -209395.9304 -209395.9304 0.0000 13984.1171 -4784.4086 609237.9502 13984.1171 -4784.4086 PRESSURE: 387 13813.6 -11.9883 75.1223 -33.5262 14159.1 -100.955 61.5648 -120.638 14045.3 GPRESSURE: 387 -4635.7 76.1042 4.75089 28.0971 -4757.97 -0.630538 16.5446 46.8708 -4933.59 ENERGY: 387 219.4172 562.0645 1602.7637 31.1473 -226454.1245 14550.7300 29.1232 0.0000 0.0000 -209458.8785 0.0000 -209458.8785 -209458.8785 0.0000 14006.0016 -4775.7524 609237.9502 14006.0016 -4775.7524 PRESSURE: 388 13818.8 -5.216 74.5069 -26.8376 14187.4 -106.967 61.1678 -126.891 14058.4 GPRESSURE: 388 -4643.48 80.3413 5.16922 36.0796 -4742.91 -8.44002 17.7625 38.913 -4934.46 ENERGY: 388 330.0073 595.5600 1602.8824 37.1073 -226650.3962 14625.8837 29.3885 0.0000 0.0000 -209429.5670 0.0000 -209429.5670 -209429.5670 0.0000 14021.4927 -4773.6175 609237.9502 14021.4927 -4773.6175 LINE MINIMIZER BRACKET: DX 0.000322347 0.000322347 DU -62.9481 29.3115 DUDX -345466 -48881.7 226536 PRESSURE: 389 13814.8 -11.149 75.196 -32.7019 14164.6 -102.306 61.6745 -122.03 14048.2 GPRESSURE: 389 -4636.78 76.5026 5.00281 29.1557 -4754.84 -2.30534 16.9333 45.1567 -4933.14 ENERGY: 389 234.4738 566.4561 1602.7968 31.8135 -226488.5212 14563.6289 29.1660 0.0000 0.0000 -209460.1861 0.0000 -209460.1861 -209460.1861 0.0000 14009.1624 -4774.9210 609237.9502 14009.1624 -4774.9210 LINE MINIMIZER BRACKET: DX 5.63496e-05 0.000265997 DU -1.30761 30.6191 DUDX -48881.7 873.134 226536 LINE MINIMIZER REDUCING GRADIENT FROM 615967 TO 615.967 PRESSURE: 390 13857.3 -11.8356 76.2209 -33.5297 14188.2 -89.5739 62.9356 -109.388 14081 GPRESSURE: 390 -4611.73 76.1048 5.84401 28.8185 -4751.17 9.40515 16.8281 56.2054 -4918.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 177.3498 539.4460 1601.2154 27.5695 -226643.9032 14617.2300 29.2435 0.0000 0.0000 -209651.8489 0.0000 -209651.8489 -209651.8489 0.0000 14042.1522 -4760.5076 609237.9502 14042.1522 -4760.5076 PRESSURE: 391 13892.6 -13.9029 72.7116 -35.7374 14209.5 -78.158 59.66 -98.061 14108 GPRESSURE: 391 -4594.07 75.0986 1.86121 27.437 -4750.15 19.8932 12.0817 65.7845 -4911.19 ENERGY: 391 162.9710 531.2701 1599.7416 26.3279 -226798.5387 14672.7026 29.3649 0.0000 0.0000 -209776.1606 0.0000 -209776.1606 -209776.1606 0.0000 14070.0383 -4751.8020 609237.9502 14070.0383 -4751.8020 PRESSURE: 392 13920.5 -17.7002 64.7506 -39.6731 14228.6 -68.4021 51.9298 -88.3928 14129.2 GPRESSURE: 392 -4584.08 73.065 -6.92955 24.5501 -4751.68 28.9697 2.80298 73.6038 -4910.44 ENERGY: 392 193.4755 541.4578 1598.5365 28.4477 -226952.3294 14730.1254 29.5303 0.0000 0.0000 -209830.7561 0.0000 -209830.7561 -209830.7561 0.0000 14092.7783 -4748.7348 609237.9502 14092.7783 -4748.7348 PRESSURE: 393 13941.1 -23.563 52.5091 -45.6744 14245.3 -60.6611 39.9195 -80.7421 14144.8 GPRESSURE: 393 -4581.91 69.5946 -20.5373 19.7844 -4755.81 36.4558 -10.8808 79.3476 -4915.99 ENERGY: 393 270.2761 569.2200 1597.8411 35.6934 -227105.2815 14789.6520 29.7397 0.0000 0.0000 -209812.8591 0.0000 -209812.8591 -209812.8591 0.0000 14110.3832 -4751.2377 609237.9502 14110.3832 -4751.2377 LINE MINIMIZER BRACKET: DX 0.000364891 0.000364891 DU -54.5955 17.897 DUDX -246352 -52398.1 149449 PRESSURE: 394 13926.5 -19.0076 62.0074 -41.0176 14233.1 -66.1937 49.2474 -86.2084 14133.8 GPRESSURE: 394 -4582.77 72.3189 -9.96779 23.5011 -4752.5 31.0663 -0.292669 75.2956 -4911.28 ENERGY: 394 208.8291 546.9559 1598.3009 29.7300 -226991.9167 14745.2886 29.5802 0.0000 0.0000 -209833.2320 0.0000 -209833.2320 -209833.2320 0.0000 14097.8108 -4748.8494 609237.9502 14097.8108 -4748.8494 LINE MINIMIZER BRACKET: DX 9.42355e-05 0.000270655 DU -2.47592 20.3729 DUDX -52398.1 -1147.16 149449 PRESSURE: 395 13928.2 -19.4073 61.1467 -41.4274 14234.4 -65.5963 48.4045 -85.6176 14135 GPRESSURE: 395 -4582.48 72.0872 -10.9189 23.1811 -4752.77 31.6351 -1.25583 75.7449 -4911.61 ENERGY: 395 213.8133 548.7588 1598.2382 30.1650 -227003.2884 14749.6651 29.5950 0.0000 0.0000 -209833.0531 0.0000 -209833.0531 -209833.0531 0.0000 14099.1897 -4748.9537 609237.9502 14099.1897 -4748.9537 LINE MINIMIZER BRACKET: DX 9.42355e-05 2.70655e-05 DU -2.47592 0.178903 DUDX -52398.1 -1147.16 13692.9 PRESSURE: 396 13926.7 -19.0385 61.9055 -41.0488 14233.2 -66.1427 49.1481 -86.1587 14133.9 GPRESSURE: 396 -4582.75 72.3071 -10.0767 23.4782 -4752.54 31.1132 -0.405339 75.3309 -4911.32 ENERGY: 396 209.3159 547.1317 1598.2945 29.7721 -226993.1148 14745.7188 29.5816 0.0000 0.0000 -209833.3001 0.0000 -209833.3001 -209833.3001 0.0000 14097.9351 -4748.8724 609237.9502 14097.9351 -4748.8724 LINE MINIMIZER BRACKET: DX 2.70655e-06 2.4359e-05 DU -0.0680717 0.246974 DUDX -1147.16 333.886 13692.9 LINE MINIMIZER REDUCING GRADIENT FROM 451837 TO 451.837 PRESSURE: 397 13959.5 -17.1185 77.1418 -39.399 14259.6 -72.3847 64.5266 -92.4315 14178.4 GPRESSURE: 397 -4566.05 73.8666 3.79959 25.991 -4739.65 24.2019 13.6252 67.523 -4878.86 ENERGY: 397 166.2626 542.1923 1597.5460 26.6389 -227130.2938 14792.2516 29.7077 0.0000 0.0000 -209975.6947 0.0000 -209975.6947 -209975.6947 0.0000 14132.4906 -4728.1857 609237.9502 14132.4906 -4728.1857 PRESSURE: 398 13984.5 -14.7057 88.8498 -37.2545 14284.8 -77.2899 76.3772 -97.3675 14219.1 GPRESSURE: 398 -4556.89 75.9258 13.9202 29.1263 -4728.09 18.1924 23.9325 60.6268 -4850.13 ENERGY: 398 177.8480 544.4024 1597.1661 24.5102 -227266.6994 14840.3601 29.8714 0.0000 0.0000 -210052.5412 0.0000 -210052.5412 -210052.5412 0.0000 14162.8024 -4711.7029 609237.9502 14162.8024 -4711.7029 PRESSURE: 399 14001.7 -11.7928 96.9881 -34.6086 14308.8 -80.8262 84.6596 -100.936 14255.9 GPRESSURE: 399 -4555.4 78.5392 20.2954 32.9253 -4717.85 13.1372 30.5785 54.6888 -4825.26 ENERGY: 399 244.1162 553.6978 1597.1136 23.3606 -227402.4962 14889.9697 30.0727 0.0000 0.0000 -210064.1656 0.0000 -210064.1656 -210064.1656 0.0000 14188.7984 -4699.5043 609237.9502 14188.7984 -4699.5043 LDB: ============= START OF LOAD BALANCING ============== 6.54434 LDB: Largest compute 5841 load 0.017446 is 11.4% of average load 0.152566 LDB: Average compute 0.001463 is 1.0% of average load 0.152566 LDB: TIME 6.54782 LOAD: AVG 0.152566 MAX 0.212689 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 6.54812 LOAD: AVG 0.152566 MAX 0.212689 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: TIME 6.54821 LOAD: AVG 0.152566 MAX 0.212689 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6.54994 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.55423 PRESSURE: 400 14011.2 -8.36904 101.48 -31.4513 14331.8 -82.9954 89.2954 -103.137 14288.7 GPRESSURE: 400 -4571.59 77.9584 29.5879 34.7031 -4714.18 6.14031 35.9909 50.9149 -4807.81 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0031216 s/step 0.0180648 days/ns 213.273 MB memory TIMING: 400 CPU: 1.4043, 0.00337564/step Wall: 1.4043, 0.00337564/step, 0.00150028 hours remaining, 213.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 364.8132 570.0154 1597.3489 23.1686 -227537.4339 14941.1001 30.3117 0.0000 0.0000 -210010.6761 0.0000 -210010.6761 -210010.6761 0.0000 14210.5476 -4697.8602 609237.9502 14210.5476 -4697.8602 LINE MINIMIZER BRACKET: DX 0.000387721 0.000387721 DU -11.6244 53.4896 DUDX -113472 55510.6 223422 PRESSURE: 401 13997 -12.7923 94.7322 -35.5226 14301.1 -79.8316 82.3576 -99.9307 14244.4 GPRESSURE: 401 -4565.13 73.8303 25.3149 28.8913 -4726.34 11.745 31.2603 57.7091 -4836.44 ENERGY: 401 216.6145 549.8929 1597.0999 23.6299 -227358.4677 14873.6993 30.0032 0.0000 0.0000 -210067.5279 0.0000 -210067.5279 -210067.5279 0.0000 14180.8311 -4709.3022 609237.9502 14180.8311 -4709.3022 LINE MINIMIZER BRACKET: DX 0.000261846 0.000125875 DU -14.9867 3.36227 DUDX -113472 664.691 55510.6 PRESSURE: 402 13995.9 -12.9962 94.2185 -35.7078 14299.5 -79.6077 81.8349 -99.7041 14241.9 GPRESSURE: 402 -4565.17 73.6437 24.9212 28.6269 -4727.03 12.0777 30.8508 58.0957 -4838.08 ENERGY: 402 211.6165 549.1983 1597.1005 23.6983 -227349.3382 14870.3285 29.9893 0.0000 0.0000 -210067.4068 0.0000 -210067.4068 -210067.4068 0.0000 14179.1091 -4710.0917 609237.9502 14179.1091 -4710.0917 LINE MINIMIZER BRACKET: DX 2.61846e-05 0.000125875 DU -0.121106 3.36227 DUDX -10744.4 664.691 55510.6 PRESSURE: 403 13996.9 -12.816 94.682 -35.544 14301 -79.8093 82.306 -99.9068 14244.2 GPRESSURE: 403 -4565.13 73.8103 25.2776 28.8605 -4726.42 11.7812 31.2226 57.7477 -4836.59 ENERGY: 403 216.1035 549.8220 1597.0999 23.6365 -227357.5493 14873.3588 30.0018 0.0000 0.0000 -210067.5268 0.0000 -210067.5268 -210067.5268 0.0000 14180.6598 -4709.3809 609237.9502 14180.6598 -4709.3809 LINE MINIMIZER BRACKET: DX 2.61846e-06 0.000125875 DU -0.00109381 3.36227 DUDX -476.423 664.691 55510.6 LINE MINIMIZER REDUCING GRADIENT FROM 415781 TO 415.781 PRESSURE: 404 14024.2 -13.6085 85.6789 -36.6933 14341 -78.1465 73.3341 -98.3098 14270.7 GPRESSURE: 404 -4549.35 73.8447 14.4998 28.2656 -4698.06 14.6421 19.7438 59.9025 -4822.42 ENERGY: 404 173.7963 545.7145 1596.4303 22.2319 -227497.9550 14922.0066 30.1741 0.0000 0.0000 -210207.6014 0.0000 -210207.6014 -210207.6014 0.0000 14211.9663 -4689.9402 609237.9502 14211.9663 -4689.9402 PRESSURE: 405 14047.5 -13.353 73.8332 -36.7922 14379.5 -75.0131 61.5198 -95.2384 14292.3 GPRESSURE: 405 -4537.6 74.9072 0.724653 28.6932 -4671.18 18.9181 5.38398 63.5649 -4813.42 ENERGY: 405 166.5157 551.2696 1596.0573 21.5830 -227637.6173 14971.7393 30.3712 0.0000 0.0000 -210300.0812 0.0000 -210300.0812 -210300.0812 0.0000 14239.7815 -4674.0632 609237.9502 14239.7815 -4674.0632 PRESSURE: 406 14066.9 -12.0414 59.2639 -35.8351 14416.3 -70.4841 46.981 -90.7751 14309.2 GPRESSURE: 406 -4529.84 76.9151 -15.8953 30.0742 -4645.9 24.4765 -11.7151 68.6237 -4809.34 ENERGY: 406 193.1585 567.3248 1596.0345 21.7842 -227776.6996 15022.6015 30.5933 0.0000 0.0000 -210345.2027 0.0000 -210345.2027 -210345.2027 0.0000 14264.1532 -4661.6945 609237.9502 14264.1532 -4661.6945 PRESSURE: 407 14082.5 -9.66262 42.158 -33.8129 14451.4 -64.5922 29.9068 -84.9452 14321.6 GPRESSURE: 407 -4525.96 79.7823 -35.1345 32.3297 -4622.34 31.2125 -31.3561 75.0243 -4809.93 ENERGY: 407 252.4424 594.5587 1596.4395 23.1464 -227914.9887 15074.6405 30.8403 0.0000 0.0000 -210342.9208 0.0000 -210342.9208 -210342.9208 0.0000 14285.1655 -4652.7425 609237.9502 14285.1655 -4652.7425 LINE MINIMIZER BRACKET: DX 0.000393891 0.000393891 DU -45.1215 2.28191 DUDX -174664 -55195.9 63496.6 PRESSURE: 408 14074.4 -11.0914 51.8146 -35.046 14432.4 -67.9827 39.5468 -88.3011 14315.4 GPRESSURE: 408 -4527.58 78.1132 -24.3002 30.9921 -4635.02 27.389 -20.307 71.3662 -4809.05 ENERGY: 408 216.0212 578.2310 1596.1590 22.2235 -227839.3195 15045.9959 30.7020 0.0000 0.0000 -210349.9869 0.0000 -210349.9869 -210349.9869 0.0000 14274.0819 -4657.2152 609237.9502 14274.0819 -4657.2152 LINE MINIMIZER BRACKET: DX 0.000178238 0.000215653 DU -4.78425 7.06616 DUDX -55195.9 -1432.2 63496.6 PRESSURE: 409 14075.3 -10.9683 50.8796 -34.9423 14434.3 -67.6658 38.612 -87.9882 14316.1 GPRESSURE: 409 -4527.37 78.2635 -25.3519 31.1167 -4633.73 27.7524 -21.381 71.7069 -4809.06 ENERGY: 409 219.2348 579.7086 1596.1804 22.2948 -227846.9115 15048.8448 30.7155 0.0000 0.0000 -210349.9327 0.0000 -210349.9327 -210349.9327 0.0000 14275.2354 -4656.7218 609237.9502 14275.2354 -4656.7218 LINE MINIMIZER BRACKET: DX 0.000178238 2.15653e-05 DU -4.78425 0.054253 DUDX -55195.9 -1432.2 5064.49 PRESSURE: 410 14074.6 -11.0702 51.6431 -35.0288 14432.8 -67.9271 39.3756 -88.247 14315.5 GPRESSURE: 410 -4527.55 78.1412 -24.4947 31.0156 -4634.79 27.4517 -20.5055 71.4227 -4809.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 216.5970 578.4964 1596.1628 22.2361 -227840.7199 15046.5136 30.7044 0.0000 0.0000 -210350.0095 0.0000 -210350.0095 -210350.0095 0.0000 14274.2910 -4657.1261 609237.9502 14274.2910 -4657.1261 LINE MINIMIZER BRACKET: DX 3.91162e-06 1.76537e-05 DU -0.0226239 0.0768769 DUDX -1432.2 -253.593 5064.49 LINE MINIMIZER REDUCING GRADIENT FROM 478098 TO 478.098 PRESSURE: 411 14121.6 -24.977 72.833 -49.4721 14453.1 -72.6156 60.4728 -93.0872 14365.3 GPRESSURE: 411 -4500 64.398 3.0201 13.9016 -4634.7 17.0511 3.93481 65.8608 -4778.43 ENERGY: 411 169.9290 563.1328 1597.3284 21.0870 -228078.9858 15132.0334 30.9790 0.0000 0.0000 -210564.4962 0.0000 -210564.4962 -210564.4962 0.0000 14313.3332 -4637.7100 609237.9502 14313.3332 -4637.7100 PRESSURE: 412 14164.8 -41.5413 89.8339 -66.5721 14472.1 -78.5024 77.3823 -99.1243 14407.1 GPRESSURE: 412 -4476.52 47.7922 25.4841 -5.20371 -4636.1 6.15937 23.4028 59.3106 -4756.06 ENERGY: 412 173.4362 566.8510 1598.9969 24.5947 -228314.9235 15221.5414 31.3136 0.0000 0.0000 -210698.1896 0.0000 -210698.1896 -210698.1896 0.0000 14348.0104 -4622.8914 609237.9502 14348.0104 -4622.8914 PRESSURE: 413 14203.7 -60.2935 102.246 -85.8592 14490.8 -84.7849 89.7048 -105.56 14440.9 GPRESSURE: 413 -4457.53 28.753 42.5138 -26.0539 -4638.06 -4.48676 37.6661 52.6564 -4742 ENERGY: 413 222.6442 589.2758 1601.0455 29.9882 -228548.5235 15314.9856 31.7083 0.0000 0.0000 -210758.8759 0.0000 -210758.8759 -210758.8759 0.0000 14378.4832 -4612.5269 609237.9502 14378.4832 -4612.5269 PRESSURE: 414 14237.9 -80.5993 109.883 -106.7 14510.1 -90.1657 97.2537 -111.093 14467.3 GPRESSURE: 414 -4443.49 7.94617 53.6672 -48.1699 -4639.79 -13.6733 46.4854 47.2272 -4735.69 ENERGY: 414 310.9016 628.8970 1603.6335 36.2542 -228779.7580 15412.5544 32.1628 0.0000 0.0000 -210755.3545 0.0000 -210755.3545 -210755.3545 0.0000 14405.0806 -4606.3236 609237.9502 14405.0806 -4606.3236 LINE MINIMIZER BRACKET: DX 0.00053889 0.00053889 DU -60.6863 3.52143 DUDX -179498 -52620.6 55339.2 PRESSURE: 415 14219.5 -69.2002 106.248 -95.0025 14499.3 -87.3847 93.6653 -108.226 14453.5 GPRESSURE: 415 -4450.62 19.662 48.2308 -35.795 -4638.86 -8.82699 42.2731 49.9803 -4738.31 ENERGY: 415 257.5431 604.8900 1602.1047 32.6937 -228651.6378 15357.8575 31.9030 0.0000 0.0000 -210764.6457 0.0000 -210764.6457 -210764.6457 0.0000 14390.7760 -4609.2672 609237.9502 14390.7760 -4609.2672 LINE MINIMIZER BRACKET: DX 0.000239681 0.000299209 DU -5.76979 9.29122 DUDX -52620.6 -1978.86 55339.2 PRESSURE: 416 14221.4 -70.3181 106.674 -96.152 14500.4 -87.6886 94.0887 -108.538 14454.9 GPRESSURE: 416 -4449.84 18.5157 48.8554 -37.0155 -4638.99 -9.34369 42.7645 49.6736 -4737.97 ENERGY: 416 262.4111 607.0728 1602.2466 33.0412 -228664.5529 15363.2625 31.9282 0.0000 0.0000 -210764.5905 0.0000 -210764.5905 -210764.5905 0.0000 14392.2432 -4608.9317 609237.9502 14392.2432 -4608.9317 LINE MINIMIZER BRACKET: DX 0.000239681 2.99209e-05 DU -5.76979 0.0551861 DUDX -52620.6 -1978.86 4066.41 PRESSURE: 417 14220 -69.4932 106.361 -95.3051 14499.6 -87.4605 93.779 -108.307 14453.9 GPRESSURE: 417 -4450.43 19.3635 48.3956 -36.1178 -4638.9 -8.95895 42.4023 49.902 -4738.22 ENERGY: 417 258.7924 605.4500 1602.1412 32.7834 -228654.9932 15359.2552 31.9095 0.0000 0.0000 -210764.6615 0.0000 -210764.6615 -210764.6615 0.0000 14391.1538 -4609.1821 609237.9502 14391.1538 -4609.1821 LINE MINIMIZER BRACKET: DX 7.74331e-06 2.21776e-05 DU -0.0157875 0.0709737 DUDX -1978.86 -408.798 4066.41 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 661305 TO 661.305 PRESSURE: 418 14212.5 -45.4556 89.4403 -71.2257 14511.7 -81.2758 76.7884 -102.084 14452.6 GPRESSURE: 418 -4460.85 45.7657 27.4115 -6.83205 -4624.26 1.68556 22.7063 55.6242 -4742.31 ENERGY: 418 172.2252 571.9237 1600.9460 31.8512 -228664.1438 15359.0176 31.7943 0.0000 0.0000 -210896.3858 0.0000 -210896.3858 -210896.3858 0.0000 14392.2644 -4609.1413 609237.9502 14392.2644 -4609.1413 PRESSURE: 419 14195.5 -21.7928 66.0971 -47.5191 14517.3 -72.439 53.3764 -93.2068 14441.4 GPRESSURE: 419 -4482.12 71.8282 -1.48636 22.2009 -4616.6 15.0831 -4.75677 64.0565 -4758.02 ENERGY: 419 176.4622 559.4861 1599.9914 31.8364 -228673.0508 15359.7229 31.7604 0.0000 0.0000 -210913.7912 0.0000 -210913.7912 -210913.7912 0.0000 14384.7151 -4618.9114 609237.9502 14384.7151 -4618.9114 PRESSURE: 420 14168.9 1.40286 36.5296 -24.2798 14515.9 -61.1212 23.7368 -81.8527 14420.3 GPRESSURE: 420 -4516.79 96.4021 -37.6312 54.1384 -4618.35 32.4574 -38.8151 71.4338 -4785.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 273.9276 567.7496 1599.1549 32.9749 -228681.7566 15361.3281 31.8078 0.0000 0.0000 -210814.8139 0.0000 -210814.8139 -210814.8139 0.0000 14368.3831 -4640.0751 609237.9502 14368.3831 -4640.0751 LINE MINIMIZER BRACKET: DX 0.00028409 0.00028409 DU -17.4054 98.9774 DUDX -264476 141054 551500 PRESSURE: 421 14202.5 -29.9629 74.9365 -55.7041 14516.1 -75.7978 62.2387 -96.5794 14446.4 GPRESSURE: 421 -4475.96 62.0889 9.81079 15.7171 -4620.46 11.6696 6.59505 57.3785 -4750.98 ENERGY: 421 164.4977 561.4532 1600.3083 31.7280 -228669.9490 15359.3750 31.7630 0.0000 0.0000 -210920.8238 0.0000 -210920.8238 -210920.8238 0.0000 14388.3418 -4615.7982 609237.9502 14388.3418 -4615.7982 LINE MINIMIZER BRACKET: DX 0.00018506 9.90309e-05 DU -24.438 7.03259 DUDX -264476 -1179.97 141054 PRESSURE: 422 14201.9 -29.1375 74.088 -54.8779 14516.2 -75.4857 61.388 -96.2671 14446 GPRESSURE: 422 -4476.75 62.998 8.76008 16.7255 -4620.23 12.1401 5.59808 57.6737 -4751.59 ENERGY: 422 165.1857 561.1417 1600.2760 31.7332 -228670.2618 15359.4054 31.7623 0.0000 0.0000 -210920.7575 0.0000 -210920.7575 -210920.7575 0.0000 14388.0308 -4616.1934 609237.9502 14388.0308 -4616.1934 LINE MINIMIZER BRACKET: DX 0.00018506 9.90309e-06 DU -24.438 0.0662755 DUDX -264476 -1179.97 12997.8 PRESSURE: 423 14202.4 -29.8838 74.85 -55.6258 14516.1 -75.7663 62.1522 -96.5478 14446.4 GPRESSURE: 423 -4476.04 62.176 9.70318 15.8123 -4620.44 11.718 6.49291 57.4098 -4751.04 ENERGY: 423 164.5614 561.4209 1600.3050 31.7285 -228669.9970 15359.3772 31.7629 0.0000 0.0000 -210920.8410 0.0000 -210920.8410 -210920.8410 0.0000 14388.3089 -4615.8398 609237.9502 14388.3089 -4615.8398 LINE MINIMIZER BRACKET: DX 9.90309e-07 8.91278e-06 DU -0.0172425 0.083518 DUDX -1179.97 237.485 12997.8 LINE MINIMIZER REDUCING GRADIENT FROM 150585 TO 150.585 PRESSURE: 424 14206.1 -26.9498 74.2216 -52.593 14527 -81.4955 61.4003 -102.294 14453.6 GPRESSURE: 424 -4474.12 64.8333 10.3361 19.6929 -4610.39 6.96869 7.09847 49.4076 -4744.16 ENERGY: 424 156.5060 543.0054 1598.6034 21.1153 -228688.4972 15360.7494 31.6691 0.0000 0.0000 -210976.8486 0.0000 -210976.8486 -210976.8486 0.0000 14395.5511 -4609.5555 609237.9502 14395.5511 -4609.5555 PRESSURE: 425 14206.5 -20.6951 74.399 -46.2407 14532.8 -86.6595 61.4512 -107.477 14460.4 GPRESSURE: 425 -4476.23 70.7595 11.0419 27.0031 -4605.93 2.86475 7.99501 42.2267 -4738.01 ENERGY: 425 165.3201 532.4577 1597.7469 18.2310 -228706.9258 15362.9462 31.6104 0.0000 0.0000 -210998.6136 0.0000 -210998.6136 -210998.6136 0.0000 14399.9113 -4606.7250 609237.9502 14399.9113 -4606.7250 PRESSURE: 426 14203.6 -11.5498 74.8536 -36.995 14534.3 -91.5957 61.7797 -112.43 14466.4 GPRESSURE: 426 -4482.61 79.3835 11.4008 37.1194 -4606.33 -0.993793 8.76256 35.5977 -4733.12 ENERGY: 426 189.0687 530.8088 1597.6371 21.3867 -228725.3770 15365.9612 31.5869 0.0000 0.0000 -210988.9275 0.0000 -210988.9275 -210988.9275 0.0000 14401.4316 -4607.3528 609237.9502 14401.4316 -4607.3528 LINE MINIMIZER BRACKET: DX 0.000490009 0.000490009 DU -21.765 9.6861 DUDX -78923.8 -11886.3 49497 PRESSURE: 427 14206.3 -19.1875 74.466 -44.7132 14533.4 -87.6092 61.495 -108.43 14461.6 GPRESSURE: 427 -4477.08 72.1837 11.1318 28.7157 -4605.65 2.11923 8.15016 40.9359 -4736.98 ENERGY: 427 168.6925 531.4394 1597.6759 18.4181 -228710.3198 15363.4541 31.6033 0.0000 0.0000 -210999.0365 0.0000 -210999.0365 -210999.0365 0.0000 14400.4245 -4606.5694 609237.9502 14400.4245 -4606.5694 LINE MINIMIZER BRACKET: DX 9.20023e-05 0.000398006 DU -0.422904 10.109 DUDX -11886.3 47.5085 49497 LINE MINIMIZER REDUCING GRADIENT FROM 137891 TO 137.891 PRESSURE: 428 14212.4 -19.905 71.0705 -45.259 14533.6 -85.1731 57.9757 -106.195 14460.3 GPRESSURE: 428 -4476.02 68.6483 10.8495 23.1397 -4615.05 4.67189 8.18406 44.1982 -4744.48 ENERGY: 428 155.6305 515.1712 1597.3070 22.7113 -228764.1789 15372.7846 31.4598 0.0000 0.0000 -211069.1144 0.0000 -211069.1144 -211069.1144 0.0000 14402.1246 -4611.8482 609237.9502 14402.1246 -4611.8482 PRESSURE: 429 14213.7 -23.4241 68.2225 -48.6019 14530.7 -81.7837 55.0009 -103.007 14453.5 GPRESSURE: 429 -4480.24 61.8822 10.1838 14.2492 -4627.65 7.93474 7.92273 48.5723 -4759.37 ENERGY: 429 174.0452 519.3714 1598.4667 32.8022 -228817.7494 15384.7559 31.4555 0.0000 0.0000 -211076.8525 0.0000 -211076.8525 -211076.8525 0.0000 14399.3164 -4622.4219 609237.9502 14399.3164 -4622.4219 PRESSURE: 430 14210.6 -29.8002 65.7979 -54.8006 14524 -77.3245 52.4469 -98.7484 14441.3 GPRESSURE: 430 -4488.88 51.9093 9.29505 2.12505 -4643.87 12.0076 7.35981 53.9945 -4781.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 225.5776 543.7478 1601.1437 47.2774 -228871.1162 15399.4322 31.5899 0.0000 0.0000 -211022.3476 0.0000 -211022.3476 -211022.3476 0.0000 14391.9637 -4638.2068 609237.9502 14391.9637 -4638.2068 LINE MINIMIZER BRACKET: DX 0.00073325 0.00073325 DU -7.73809 54.5049 DUDX -52873.6 32092.6 116689 PRESSURE: 431 14213.8 -21.7805 69.2482 -47.0267 14532.1 -83.1427 56.0738 -104.289 14456.8 GPRESSURE: 431 -4478.08 64.7835 10.5024 18.0824 -4622.57 6.61555 8.06136 46.8405 -4752.83 ENERGY: 431 163.2894 515.3520 1597.8455 28.4304 -228797.5854 15379.9246 31.4411 0.0000 0.0000 -211081.3024 0.0000 -211081.3024 -211081.3024 0.0000 14400.9022 -4617.8279 609237.9502 14400.9022 -4617.8279 LINE MINIMIZER BRACKET: DX 0.00045735 0.0002759 DU -12.188 4.44993 DUDX -52873.6 -179.598 32092.6 PRESSURE: 432 14213.9 -21.9219 69.1421 -47.1629 14532 -83.0104 55.9643 -104.163 14456.5 GPRESSURE: 432 -4478.27 64.5223 10.4699 17.7317 -4623.05 6.74472 8.05301 47.0105 -4753.43 ENERGY: 432 164.1524 515.6137 1597.8972 28.8382 -228799.5956 15380.3852 31.4416 0.0000 0.0000 -211081.2673 0.0000 -211081.2673 -211081.2673 0.0000 14400.7724 -4618.2527 609237.9502 14400.7724 -4618.2527 LINE MINIMIZER BRACKET: DX 0.00045735 2.759e-05 DU -12.188 0.0351214 DUDX -52873.6 -179.598 3019.33 PRESSURE: 433 14213.8 -21.789 69.2383 -47.0358 14532.1 -83.1308 56.0644 -104.276 14456.8 GPRESSURE: 433 -4478.1 64.763 10.4981 18.0533 -4622.61 6.6261 8.06196 46.8587 -4752.9 ENERGY: 433 163.3737 515.3769 1597.8505 28.4709 -228797.7914 15379.9694 31.4411 0.0000 0.0000 -211081.3090 0.0000 -211081.3090 -211081.3090 0.0000 14400.8886 -4617.8709 609237.9502 14400.8886 -4617.8709 LINE MINIMIZER BRACKET: DX 2.759e-06 2.4831e-05 DU -0.0065767 0.0416981 DUDX -179.598 140.171 3019.33 PRESSURE: 434 14213.9 -21.7909 69.2406 -47.0373 14532.1 -83.131 56.0667 -104.277 14456.8 GPRESSURE: 434 -4478.1 64.7613 10.4994 18.0526 -4622.61 6.62551 8.06381 46.8581 -4752.89 ENERGY: 434 163.3652 515.3744 1597.8500 28.4668 -228797.7585 15379.9664 31.4411 0.0000 0.0000 -211081.2945 0.0000 -211081.2945 -211081.2945 0.0000 14400.8935 -4617.8634 609237.9502 14400.8935 -4617.8634 LINE MINIMIZER BRACKET: DX 2.759e-07 2.4831e-05 DU -0.0144947 0.0416981 DUDX 108.133 140.171 3019.33 PRESSURE: 435 14213.8 -21.789 69.2384 -47.0358 14532.1 -83.1303 56.0644 -104.276 14456.8 GPRESSURE: 435 -4478.1 64.763 10.4983 18.0534 -4622.61 6.62651 8.06196 46.8587 -4752.9 ENERGY: 435 163.3737 515.3769 1597.8505 28.4709 -228797.7913 15379.9694 31.4411 0.0000 0.0000 -211081.3089 0.0000 -211081.3089 -211081.3089 0.0000 14400.8886 -4617.8709 609237.9502 14400.8886 -4617.8709 LINE MINIMIZER REDUCING GRADIENT FROM 119708 TO 119.708 PRESSURE: 436 14227 -25.307 76.1547 -50.5926 14535 -77.2154 62.7971 -98.5949 14455.3 GPRESSURE: 436 -4465.81 56.4023 20.4714 11.0057 -4624.76 16.4715 18.6632 55.9478 -4761.45 ENERGY: 436 159.5222 517.9558 1597.1530 24.3973 -228881.6506 15396.9687 31.4606 0.0000 0.0000 -211154.1930 0.0000 -211154.1930 -211154.1930 0.0000 14405.7418 -4617.3399 609237.9502 14405.7418 -4617.3399 PRESSURE: 437 14237.2 -27.4582 83.6646 -52.7833 14534.1 -72.0823 70.1163 -93.6935 14449.9 GPRESSURE: 437 -4456.87 49.3909 30.9057 5.40518 -4631.12 25.4556 29.7389 63.6287 -4775.62 ENERGY: 437 183.2507 540.0053 1597.4054 22.2411 -228965.1552 15415.9805 31.5908 0.0000 0.0000 -211174.6813 0.0000 -211174.6813 -211174.6813 0.0000 14407.0948 -4621.2037 609237.9502 14407.0948 -4621.2037 PRESSURE: 438 14244.7 -28.4282 91.7458 -53.7908 14529.3 -67.4616 78.0007 -89.3053 14440.8 GPRESSURE: 438 -4451.46 43.8059 41.532 1.25344 -4642.04 33.1927 41.0308 69.546 -4794.49 ENERGY: 438 234.9346 580.4620 1598.7906 22.0113 -229048.1440 15436.8994 31.8312 0.0000 0.0000 -211143.2150 0.0000 -211143.2150 -211143.2150 0.0000 14404.9433 -4629.3286 609237.9502 14404.9433 -4629.3286 LINE MINIMIZER BRACKET: DX 0.000829029 0.000829029 DU -20.4883 31.4663 DUDX -56446.9 5232.7 64697.7 PRESSURE: 439 14236.4 -27.3412 82.8528 -52.6631 14534.3 -72.4994 69.3242 -94.087 14450.6 GPRESSURE: 439 -4457.61 49.9987 29.8464 5.90634 -4630.3 24.6047 28.5598 63.0009 -4773.92 ENERGY: 439 179.5731 536.7593 1597.3289 22.3707 -228956.8149 15413.9702 31.5727 0.0000 0.0000 -211175.2399 0.0000 -211175.2399 -211175.2399 0.0000 14407.1110 -4620.6082 609237.9502 14407.1110 -4620.6082 LINE MINIMIZER BRACKET: DX 0.000746126 8.29029e-05 DU -21.047 0.55868 DUDX -56446.9 -1003.08 5232.7 PRESSURE: 440 14236.5 -27.3501 82.9386 -52.6739 14534.3 -72.4588 69.4074 -94.0487 14450.6 GPRESSURE: 440 -4458.56 51.8272 29.5361 5.92557 -4631.82 24.3972 28.81 63.5422 -4778.57 TIMING: 440 CPU: 1.5293, 0.00312506/step Wall: 1.5293, 0.00312506/step, 0.00135419 hours remaining, 213.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 179.9229 537.0560 1597.3357 22.3567 -228957.5957 15414.1726 31.5744 0.0000 0.0000 -211175.1774 0.0000 -211175.1774 -211175.1774 0.0000 14407.1191 -4622.9823 609237.9502 14407.1191 -4622.9823 LINE MINIMIZER BRACKET: DX 0.000746126 8.29029e-06 DU -21.047 0.0625346 DUDX -56446.9 -1003.08 -393.505 PRESSURE: 441 14236.4 -27.3409 82.8529 -52.6629 14534.3 -72.4989 69.324 -94.0876 14450.6 GPRESSURE: 441 -4458.65 51.8841 29.4189 5.96789 -4631.75 24.3219 28.6911 63.4824 -4778.42 ENERGY: 441 179.5731 536.7593 1597.3289 22.3707 -228956.8114 15413.9702 31.5727 0.0000 0.0000 -211175.2365 0.0000 -211175.2365 -211175.2365 0.0000 14407.1104 -4622.9369 609237.9502 14407.1104 -4622.9369 LINE MINIMIZER REDUCING GRADIENT FROM 180415 TO 180.415 PRESSURE: 442 14238.1 -20.9097 73.0779 -46.6071 14538.9 -75.3615 59.364 -97.0319 14452.4 GPRESSURE: 442 -4464.35 57.5367 18.175 10.1758 -4635.68 22.7716 17.3824 60.1427 -4781.43 ENERGY: 442 171.0838 541.7756 1597.6426 21.0473 -229081.4662 15444.5528 31.7424 0.0000 0.0000 -211273.6218 0.0000 -211273.6218 -211273.6218 0.0000 14409.7782 -4627.1514 609237.9502 14409.7782 -4627.1514 PRESSURE: 443 14237.5 -13.7682 64.1585 -39.8413 14539.6 -73.1396 50.2581 -94.8911 14445.9 GPRESSURE: 443 -4472.6 64.4286 7.64697 14.7087 -4643.13 26.3047 6.29748 62.1044 -4793.28 ENERGY: 443 195.6397 562.9406 1599.1714 24.1029 -229204.9433 15477.6350 31.9664 0.0000 0.0000 -211313.4873 0.0000 -211313.4873 -211313.4873 0.0000 14407.6754 -4636.3371 609237.9502 14407.6754 -4636.3371 PRESSURE: 444 14235.1 -7.16961 56.6022 -33.6167 14535.4 -65.6662 42.5161 -87.4995 14431.4 GPRESSURE: 444 -4483.08 71.6782 -1.29793 18.8944 -4655.26 35.3099 -3.98426 69.6062 -4814.84 ENERGY: 444 260.0768 601.4126 1601.0379 31.2919 -229327.4595 15513.3190 32.2444 0.0000 0.0000 -211288.0768 0.0000 -211288.0768 -211288.0768 0.0000 14400.6127 -4651.0583 609237.9502 14400.6127 -4651.0583 LINE MINIMIZER BRACKET: DX 0.000690907 0.000690907 DU -39.8655 25.4105 DUDX -103092 -13039 85640.1 PRESSURE: 445 14237.3 -12.8267 63.0773 -38.9483 14539.3 -72.4692 49.1533 -94.2319 14444.5 GPRESSURE: 445 -4473.83 65.3574 6.37742 15.3327 -4644.43 27.1337 4.88054 62.7617 -4795.52 ENERGY: 445 201.6679 566.8779 1599.3609 24.7664 -229221.0379 15482.1425 31.9996 0.0000 0.0000 -211314.2228 0.0000 -211314.2228 -211314.2228 0.0000 14407.0496 -4637.9264 609237.9502 14407.0496 -4637.9264 LINE MINIMIZER BRACKET: DX 9.04174e-05 0.00060049 DU -0.735536 26.146 DUDX -13039 -749.238 85640.1 PRESSURE: 446 14237.2 -12.227 62.3736 -38.3807 14539.1 -71.964 48.4325 -93.7351 14443.4 GPRESSURE: 446 -4474.67 65.9802 5.5416 15.7107 -4645.34 27.7645 3.95334 63.2575 -4797.13 ENERGY: 446 206.0533 569.7229 1599.5240 25.2790 -229231.7496 15485.1687 32.0223 0.0000 0.0000 -211313.9795 0.0000 -211313.9795 -211313.9795 0.0000 14406.5730 -4639.0478 609237.9502 14406.5730 -4639.0478 LINE MINIMIZER BRACKET: DX 9.04174e-05 6.0049e-05 DU -0.735536 0.243332 DUDX -13039 -749.238 7641.03 PRESSURE: 447 14237.3 -12.7644 63.0073 -38.891 14539.3 -72.4271 49.0811 -94.1895 14444.3 GPRESSURE: 447 -4473.92 65.4207 6.29254 15.3714 -4644.53 27.1865 4.78787 62.802 -4795.69 ENERGY: 447 202.0925 567.1557 1599.3768 24.8159 -229222.1394 15482.4455 32.0019 0.0000 0.0000 -211314.2511 0.0000 -211314.2511 -211314.2511 0.0000 14406.9952 -4638.0450 609237.9502 14406.9952 -4638.0450 LINE MINIMIZER BRACKET: DX 6.0049e-06 5.40441e-05 DU -0.0282706 0.271602 DUDX -749.238 85.3898 7641.03 LINE MINIMIZER REDUCING GRADIENT FROM 318099 TO 318.099 PRESSURE: 448 14251.5 -12.6236 75.0676 -39.2493 14552.5 -85.4363 61.2944 -107.216 14476.2 GPRESSURE: 448 -4478.24 68.1606 17.3897 15.4636 -4644.93 12.3013 15.1715 47.7422 -4775.93 ENERGY: 448 177.8283 566.5633 1600.2371 27.0031 -229374.5488 15522.7332 32.0695 0.0000 0.0000 -211448.1143 0.0000 -211448.1143 -211448.1143 0.0000 14426.7454 -4633.0356 609237.9502 14426.7454 -4633.0356 PRESSURE: 449 14259.9 -15.6057 84.7464 -42.7344 14564.7 -98.9618 71.1267 -120.757 14505.1 GPRESSURE: 449 -4487.91 69.0609 25.6315 12.9985 -4647.1 -3.05895 22.4986 32.3137 -4762.15 ENERGY: 449 185.8517 580.7617 1600.9725 30.4707 -229525.8991 15566.0571 32.1776 0.0000 0.0000 -211529.6077 0.0000 -211529.6077 -211529.6077 0.0000 14443.2565 -4632.3862 609237.9502 14443.2565 -4632.3862 PRESSURE: 450 14263.3 -21.1814 92.0911 -48.8128 14576.2 -112.459 78.6256 -134.271 14530.9 GPRESSURE: 450 -4501.59 68.0927 31.1925 8.38081 -4651.56 -18.476 27.099 16.9274 -4754.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 224.0239 609.8479 1601.3225 34.6273 -229676.1008 15612.5587 32.3261 0.0000 0.0000 -211561.3943 0.0000 -211561.3943 -211561.3943 0.0000 14456.7753 -4635.7617 609237.9502 14456.7753 -4635.7617 PRESSURE: 451 14262.4 -28.5682 97.5258 -56.7023 14586.8 -125.325 84.2147 -147.151 14553.4 GPRESSURE: 451 -4518.46 65.2628 34.6529 1.94881 -4658.61 -33.475 29.6392 2.07363 -4751.11 ENERGY: 451 289.8464 653.0605 1600.7196 39.1613 -229825.3954 15662.4995 32.5150 0.0000 0.0000 -211547.5929 0.0000 -211547.5929 -211547.5929 0.0000 14467.5159 -4642.7251 609237.9502 14467.5159 -4642.7251 LINE MINIMIZER BRACKET: DX 0.00050557 0.00050557 DU -31.7866 13.8015 DUDX -112220 -21666.8 56637.4 PRESSURE: 452 14263.5 -22.565 93.3972 -50.3088 14578.7 -115.393 79.9663 -137.207 14536.1 GPRESSURE: 452 -4504.99 67.6441 32.0914 7.19956 -4652.77 -21.886 27.7733 13.55 -4752.97 ENERGY: 452 236.1647 617.7227 1601.2761 35.5787 -229709.2024 15623.2916 32.3644 0.0000 0.0000 -211562.8042 0.0000 -211562.8042 -211562.8042 0.0000 14459.4214 -4636.9127 609237.9502 14459.4214 -4636.9127 LINE MINIMIZER BRACKET: DX 0.000111855 0.000393715 DU -1.40985 15.2113 DUDX -21666.8 -3404.27 56637.4 PRESSURE: 453 14263.5 -23.1234 93.8464 -50.9052 14579.5 -116.412 80.4268 -138.228 14537.9 GPRESSURE: 453 -4506.26 67.4591 32.3884 6.72875 -4653.27 -23.0656 27.9978 12.3781 -4752.67 ENERGY: 453 240.8023 620.8527 1601.2524 35.9282 -229720.8650 15627.1134 32.3784 0.0000 0.0000 -211562.5377 0.0000 -211562.5377 -211562.5377 0.0000 14460.2992 -4637.4011 609237.9502 14460.2992 -4637.4011 LINE MINIMIZER BRACKET: DX 0.000111855 3.93715e-05 DU -1.40985 0.266538 DUDX -21666.8 -3404.27 2912.95 PRESSURE: 454 14263.5 -22.6599 93.479 -50.4105 14578.8 -115.561 80.0499 -137.375 14536.4 GPRESSURE: 454 -4505.22 67.6131 32.1475 7.12011 -4652.85 -22.0755 27.8174 13.356 -4752.92 ENERGY: 454 236.9283 618.2372 1601.2725 35.6369 -229711.1673 15623.9301 32.3667 0.0000 0.0000 -211562.7954 0.0000 -211562.7954 -211562.7954 0.0000 14459.5685 -4636.9935 609237.9502 14459.5685 -4636.9935 LINE MINIMIZER BRACKET: DX 0.000111855 6.58688e-06 DU -1.40985 0.00875346 DUDX -21666.8 -3404.27 -2342.06 PRESSURE: 455 14263.5 -22.564 93.3969 -50.308 14578.7 -115.393 79.9661 -137.207 14536.1 GPRESSURE: 455 -4504.99 67.6444 32.0912 7.20013 -4652.77 -21.8862 27.7731 13.5503 -4752.97 ENERGY: 455 236.1638 617.7192 1601.2760 35.5785 -229709.2007 15623.2916 32.3644 0.0000 0.0000 -211562.8073 0.0000 -211562.8073 -211562.8073 0.0000 14459.4220 -4636.9116 609237.9502 14459.4220 -4636.9116 LINE MINIMIZER REDUCING GRADIENT FROM 556171 TO 556.171 PRESSURE: 456 14315.6 -18.6311 89.5561 -46.7981 14605.2 -118.071 76.4662 -139.957 14559.9 GPRESSURE: 456 -4468.16 71.3552 28.4805 13.8837 -4643.24 -23.9868 22.532 10.5079 -4749.12 ENERGY: 456 199.4670 604.1011 1600.3506 34.3927 -229864.2848 15667.9106 32.4314 0.0000 0.0000 -211725.6313 0.0000 -211725.6313 -211725.6313 0.0000 14493.5983 -4620.1739 609237.9502 14493.5983 -4620.1739 PRESSURE: 457 14363.7 -14.6806 87.0184 -43.272 14631.2 -120.661 74.2675 -142.619 14583 GPRESSURE: 457 -4436.01 75.0983 25.9596 20.6387 -4634.34 -26.1209 18.0828 7.48727 -4746.75 ENERGY: 457 187.4127 598.9647 1599.7353 34.8073 -230018.2953 15714.9890 32.5272 0.0000 0.0000 -211849.8590 0.0000 -211849.8590 -211849.8590 0.0000 14525.9769 -4605.6989 609237.9502 14525.9769 -4605.6989 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 189186 TO 189.186 PRESSURE: 458 14380.6 -9.34959 78.4234 -37.7082 14644.3 -102.883 65.9586 -125.038 14584.6 GPRESSURE: 458 -4419.27 74.8197 21.0085 26.991 -4620.9 -4.4506 12.1882 29.8927 -4750.08 ENERGY: 458 172.6826 559.1534 1598.9220 27.5701 -230041.1403 15711.4448 32.4445 0.0000 0.0000 -211938.9230 0.0000 -211938.9230 -211938.9230 0.0000 14536.5162 -4596.7479 609237.9502 14536.5162 -4596.7479 PRESSURE: 459 14387.3 -7.48612 68.3625 -35.6115 14652.3 -83.6354 56.1825 -105.986 14581.2 GPRESSURE: 459 -4414.58 71.6886 13.2198 30.2424 -4614.82 18.6327 3.35958 53.907 -4762.64 ENERGY: 459 217.4094 549.3210 1598.3138 23.2442 -230064.2468 15711.5197 32.4559 0.0000 0.0000 -211931.9829 0.0000 -211931.9829 -211931.9829 0.0000 14540.2759 -4597.3467 609237.9502 14540.2759 -4597.3467 LINE MINIMIZER BRACKET: DX 0.000722822 0.000722822 DU -89.064 6.94012 DUDX -189186 -57712.1 73897.1 PRESSURE: 460 14384.8 -8.12999 74.3 -36.389 14648.4 -94.7991 61.9578 -117.039 14583.7 GPRESSURE: 460 -4416.42 69.4508 20.1922 28.3544 -4617.33 8.69419 13.9443 39.8593 -4757.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 184.4864 551.3970 1598.6320 25.2774 -230051.0005 15711.0825 32.4379 0.0000 0.0000 -211947.6872 0.0000 -211947.6872 -211947.6872 0.0000 14538.9847 -4597.0280 609237.9502 14538.9847 -4597.0280 LINE MINIMIZER BRACKET: DX 0.00030986 0.000412962 DU -8.76427 15.7044 DUDX -57712.1 -1174.27 73897.1 PRESSURE: 461 14385.2 -8.00688 73.7299 -36.2523 14648.9 -93.7064 61.4032 -115.958 14583.5 GPRESSURE: 461 -4416.13 69.2889 19.7559 28.5589 -4616.97 10.0078 13.4462 41.227 -4758.05 ENERGY: 461 186.8928 550.7637 1598.5962 25.0169 -230052.3719 15711.0786 32.4383 0.0000 0.0000 -211947.5853 0.0000 -211947.5853 -211947.5853 0.0000 14539.2079 -4597.0468 609237.9502 14539.2079 -4597.0468 LINE MINIMIZER BRACKET: DX 0.00030986 4.12962e-05 DU -8.76427 0.101991 DUDX -57712.1 -1174.27 6362.16 PRESSURE: 462 14384.9 -8.10824 74.2146 -36.3647 14648.5 -94.6209 61.8745 -116.861 14583.7 GPRESSURE: 462 -4416.37 69.4295 20.1322 28.3906 -4617.28 8.90736 13.8702 40.0845 -4757.45 ENERGY: 462 184.8608 551.2887 1598.6262 25.2347 -230051.2398 15711.0818 32.4379 0.0000 0.0000 -211947.7096 0.0000 -211947.7096 -211947.7096 0.0000 14539.0195 -4597.0311 609237.9502 14539.0195 -4597.0311 LINE MINIMIZER BRACKET: DX 6.65378e-06 3.46424e-05 DU -0.022335 0.124326 DUDX -1174.27 40.0187 6362.16 LINE MINIMIZER REDUCING GRADIENT FROM 154183 TO 154.183 PRESSURE: 463 14381 -20.8178 74.5842 -48.7986 14656.1 -92.7111 62.6271 -115.174 14592.5 GPRESSURE: 463 -4425.9 54.1285 23.3636 13.7939 -4611.34 8.81275 17.554 43.4259 -4748.58 ENERGY: 463 166.7320 533.7397 1597.5503 20.9006 -230086.7121 15715.6173 32.3355 0.0000 0.0000 -212019.8367 0.0000 -212019.8367 -212019.8367 0.0000 14543.1811 -4595.2713 609237.9502 14543.1811 -4595.2713 PRESSURE: 464 14372.7 -31.0094 76.2784 -58.7105 14660 -89.0242 64.703 -111.706 14600.3 GPRESSURE: 464 -4440.41 41.7878 27.5946 1.90687 -4609.79 10.3314 22.311 48.34 -4739.21 ENERGY: 464 169.2980 530.1342 1596.6786 22.0435 -230122.0310 15722.7669 32.2881 0.0000 0.0000 -212048.8217 0.0000 -212048.8217 -212048.8217 0.0000 14544.2956 -4596.4689 609237.9502 14544.2956 -4596.4689 PRESSURE: 465 14359.5 -37.7568 78.9802 -65.1797 14660.1 -83.5344 67.7837 -106.438 14606.5 GPRESSURE: 465 -4460.13 33.2875 32.445 -6.18255 -4612.75 13.3913 27.9043 54.7698 -4729.93 ENERGY: 465 195.7728 538.0686 1596.3478 27.6150 -230157.1496 15732.1996 32.2958 0.0000 0.0000 -212034.8501 0.0000 -212034.8501 -212034.8501 0.0000 14542.0557 -4600.9365 609237.9502 14542.0557 -4600.9365 LINE MINIMIZER BRACKET: DX 0.000609325 0.000609325 DU -28.985 13.9716 DUDX -83377.9 -12639.6 59862.3 PRESSURE: 466 14370.7 -32.4793 76.6976 -60.1332 14660.3 -88.1706 65.1888 -110.894 14601.5 GPRESSURE: 466 -4443.52 39.9902 28.4258 0.15687 -4609.99 10.7809 23.2565 49.3764 -4737.56 ENERGY: 466 172.1679 530.7045 1596.5794 22.7482 -230128.2985 15724.2783 32.2854 0.0000 0.0000 -212049.5348 0.0000 -212049.5348 -212049.5348 0.0000 14544.1453 -4597.0221 609237.9502 14544.1453 -4597.0221 LINE MINIMIZER BRACKET: DX 0.000108262 0.000501063 DU -0.713094 14.6847 DUDX -12639.6 -30.0922 59862.3 LINE MINIMIZER REDUCING GRADIENT FROM 142453 TO 142.453 PRESSURE: 467 14363.1 -25.1169 63.6295 -52.4236 14658.4 -82.0568 52.3615 -105.002 14600.4 GPRESSURE: 467 -4459.67 51.3657 15.5846 13.8065 -4615.55 15.6488 10.3061 53.3074 -4738.71 ENERGY: 467 164.0893 517.5708 1594.6713 22.9596 -230189.2148 15741.5637 32.2117 0.0000 0.0000 -212116.1485 0.0000 -212116.1485 -212116.1485 0.0000 14540.6160 -4604.6414 609237.9502 14540.6160 -4604.6414 PRESSURE: 468 14349.5 -17.5376 46.9436 -44.4954 14656.6 -78.4531 35.9128 -101.624 14589.7 GPRESSURE: 468 -4482.12 62.9961 -1.56613 27.3656 -4621.47 17.9388 -6.68908 53.9698 -4750.13 ENERGY: 468 205.3431 521.6831 1594.0458 27.4237 -230249.8362 15762.1478 32.2249 0.0000 0.0000 -212106.9678 0.0000 -212106.9678 -212106.9678 0.0000 14531.9469 -4617.9035 609237.9502 14531.9469 -4617.9035 LINE MINIMIZER BRACKET: DX 0.000723146 0.000723146 DU -66.6138 9.18074 DUDX -142453 -40212.4 69645.4 PRESSURE: 469 14358.6 -22.2802 57.7138 -49.4535 14657.7 -80.349 46.5371 -103.381 14597.5 GPRESSURE: 469 -4467.49 55.7533 9.56355 18.9428 -4617.72 16.8746 4.32626 53.9818 -4741.8 ENERGY: 469 173.7339 517.1399 1594.2818 24.1027 -230212.2955 15748.9913 32.2065 0.0000 0.0000 -212121.8394 0.0000 -212121.8394 -212121.8394 0.0000 14537.9301 -4609.0038 609237.9502 14537.9301 -4609.0038 LINE MINIMIZER BRACKET: DX 0.000274811 0.000448334 DU -5.69082 14.8716 DUDX -40212.4 669.839 69645.4 PRESSURE: 470 14359.1 -22.5714 58.3365 -49.7607 14657.8 -80.5009 47.1503 -103.525 14597.8 GPRESSURE: 470 -4466.68 55.3087 10.2004 18.4187 -4617.5 16.7706 4.96027 53.9399 -4741.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 172.4424 517.0712 1594.3128 23.9598 -230210.0212 15748.2314 32.2064 0.0000 0.0000 -212121.7971 0.0000 -212121.7971 -212121.7971 0.0000 14538.2265 -4608.5372 609237.9502 14538.2265 -4608.5372 LINE MINIMIZER BRACKET: DX 2.74811e-05 0.000448334 DU -0.0422403 14.8716 DUDX -3473.73 669.839 69645.4 PRESSURE: 471 14358.7 -22.3278 57.8113 -49.5044 14657.7 -80.372 46.6342 -103.403 14597.5 GPRESSURE: 471 -4467.36 55.6823 9.66279 18.8546 -4617.69 16.8591 4.42555 53.9736 -4741.75 ENERGY: 471 173.5332 517.1279 1594.2864 24.0806 -230211.9569 15748.8754 32.2065 0.0000 0.0000 -212121.8470 0.0000 -212121.8470 -212121.8470 0.0000 14537.9717 -4608.9359 609237.9502 14537.9717 -4608.9359 LINE MINIMIZER BRACKET: DX 2.33106e-05 4.17054e-06 DU -0.0498395 0.00759928 DUDX -3473.73 40.2547 669.839 LINE MINIMIZER REDUCING GRADIENT FROM 154465 TO 154.465 PRESSURE: 472 14372.5 -20.0315 56.9387 -46.7555 14667.5 -91.1184 45.7611 -114.418 14613.8 GPRESSURE: 472 -4461.7 61.7995 8.95912 29.4368 -4610.88 4.03455 1.98434 39.1469 -4734.07 ENERGY: 472 160.7112 515.6503 1593.1667 22.3629 -230296.8356 15773.8367 32.2219 0.0000 0.0000 -212198.8858 0.0000 -212198.8858 -212198.8858 0.0000 14551.2837 -4602.2148 609237.9502 14551.2837 -4602.2148 PRESSURE: 473 14383.6 -18.6194 56.3795 -44.8855 14675.4 -100.087 45.1986 -123.657 14624.7 GPRESSURE: 473 -4459.58 67.5353 7.20297 38.8932 -4606.54 -6.75209 -1.2459 25.8176 -4734.1 ENERGY: 473 172.6702 532.8752 1593.6165 25.2081 -230381.0133 15801.9635 32.3522 0.0000 0.0000 -212222.3277 0.0000 -212222.3277 -212222.3277 0.0000 14561.2307 -4600.0742 609237.9502 14561.2307 -4600.0742 PRESSURE: 474 14392.5 -18.0193 55.6297 -43.8209 14681.6 -107.388 44.4412 -131.232 14630 GPRESSURE: 474 -4460.63 72.7143 3.85139 47.1928 -4604.57 -15.5553 -5.67809 13.9776 -4740.56 ENERGY: 474 208.5492 567.5330 1595.6640 32.7386 -230464.4653 15833.5932 32.5976 0.0000 0.0000 -212193.7897 0.0000 -212193.7897 -212193.7897 0.0000 14568.0334 -4601.9207 609237.9502 14568.0334 -4601.9207 LINE MINIMIZER BRACKET: DX 0.000675199 0.000675199 DU -23.4419 28.5379 DUDX -72847.3 6335.49 81708.1 PRESSURE: 475 14382.5 -18.7227 56.4315 -45.0326 14674.8 -99.2866 45.2529 -122.831 14623.8 GPRESSURE: 475 -4459.74 66.9948 7.41995 37.9698 -4606.82 -5.77807 -0.873993 27.0284 -4733.62 ENERGY: 475 170.3783 530.1959 1593.4669 24.6751 -230372.6843 15799.0106 32.3338 0.0000 0.0000 -212222.6237 0.0000 -212222.6237 -212222.6237 0.0000 14560.3694 -4600.0587 609237.9502 14560.3694 -4600.0587 LINE MINIMIZER BRACKET: DX 0.000607679 6.75199e-05 DU -23.7379 0.296062 DUDX -72847.3 -1835.13 6335.49 PRESSURE: 476 14382.6 -18.7004 56.42 -45.004 14674.9 -99.4138 45.2402 -122.962 14623.9 GPRESSURE: 476 -4459.73 67.0813 7.38307 38.1105 -4606.77 -5.93013 -0.929645 26.8391 -4733.67 ENERGY: 476 170.7002 530.5561 1593.4832 24.7451 -230373.9332 15799.4409 32.3364 0.0000 0.0000 -212222.6712 0.0000 -212222.6712 -212222.6712 0.0000 14560.4911 -4600.0589 609237.9502 14560.4911 -4600.0589 LINE MINIMIZER BRACKET: DX 9.96052e-06 5.75594e-05 DU -0.0474952 0.343557 DUDX -1835.13 -684.284 6335.49 PRESSURE: 477 14382.7 -18.6955 56.4175 -44.9958 14674.9 -99.4764 45.2384 -123.027 14624 GPRESSURE: 477 -4459.72 67.1222 7.3642 38.1786 -4606.75 -6.0081 -0.95986 26.7369 -4733.69 ENERGY: 477 170.8887 530.7661 1593.4928 24.7860 -230374.6369 15799.6947 32.3379 0.0000 0.0000 -212222.6707 0.0000 -212222.6707 -212222.6707 0.0000 14560.5649 -4600.0537 609237.9502 14560.5649 -4600.0537 LINE MINIMIZER BRACKET: DX 9.96052e-06 5.75594e-06 DU -0.0474952 0.000491126 DUDX -1835.13 -684.284 -19.5068 PRESSURE: 478 14382.6 -18.7001 56.4197 -45.0038 14674.9 -99.4136 45.2402 -122.962 14623.9 GPRESSURE: 478 -4459.73 67.0816 7.38276 38.1107 -4606.77 -5.92987 -0.929648 26.839 -4733.67 ENERGY: 478 170.7002 530.5561 1593.4832 24.7451 -230373.9333 15799.4409 32.3364 0.0000 0.0000 -212222.6713 0.0000 -212222.6713 -212222.6713 0.0000 14560.4912 -4600.0588 609237.9502 14560.4912 -4600.0588 LINE MINIMIZER REDUCING GRADIENT FROM 144439 TO 144.439 PRESSURE: 479 14407.2 -29.6486 59.6431 -55.2168 14697.7 -98.6818 48.3226 -122.694 14643.5 GPRESSURE: 479 -4444.11 53.3688 13.595 25.4028 -4594.7 -6.81931 5.16698 29.9144 -4728.94 ENERGY: 479 158.4003 533.2492 1593.9467 24.9024 -230481.7347 15833.6747 32.4048 0.0000 0.0000 -212305.1567 0.0000 -212305.1567 -212305.1567 0.0000 14582.8136 -4589.2481 609237.9502 14582.8136 -4589.2481 PRESSURE: 480 14428.4 -39.8992 63.3161 -64.7315 14719.2 -97.2663 51.8536 -121.74 14661.6 GPRESSURE: 480 -4433.1 41.3523 19.2817 11.0105 -4588.71 -7.91472 8.96003 33.7311 -4727.69 TIMING: 480 CPU: 1.65456, 0.00313152/step Wall: 1.65456, 0.00313152/step, 0.0013222 hours remaining, 213.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 164.1065 548.6746 1594.9786 28.4432 -230588.8421 15871.1072 32.5397 0.0000 0.0000 -212348.9925 0.0000 -212348.9925 -212348.9925 0.0000 14603.0760 -4583.1672 609237.9502 14603.0760 -4583.1672 PRESSURE: 481 14446.9 -49.4193 67.4328 -73.5143 14739.4 -95.1232 55.8266 -120.062 14678.2 GPRESSURE: 481 -4425.7 28.4787 25.2177 -0.901642 -4580.51 -8.00828 15.029 37.208 -4723.84 ENERGY: 481 188.6713 576.1112 1596.5332 35.4313 -230695.2107 15912.2866 32.7411 0.0000 0.0000 -212353.4360 0.0000 -212353.4360 -212353.4360 0.0000 14621.5181 -4576.6854 609237.9502 14621.5181 -4576.6854 PRESSURE: 482 14463.2 -58.3206 71.8127 -81.6752 14758.6 -92.0405 60.0616 -117.443 14694 GPRESSURE: 482 -4421.5 15.9926 30.7829 -12.3674 -4574.01 -7.61964 21.1151 41.1526 -4719.91 ENERGY: 482 233.2582 614.6786 1598.6019 45.8300 -230801.0733 15958.3249 33.0091 0.0000 0.0000 -212317.3705 0.0000 -212317.3705 -212317.3705 0.0000 14638.5846 -4571.8071 609237.9502 14638.5846 -4571.8071 LINE MINIMIZER BRACKET: DX 0.000703955 0.000703955 DU -4.44353 36.0655 DUDX -36395.1 17589.7 73461.3 PRESSURE: 483 14440.4 -45.9665 65.8765 -70.3341 14732.1 -96 54.324 -120.768 14672.2 GPRESSURE: 483 -4427.98 33.2261 23.0421 3.49686 -4583.33 -8.01794 12.8145 35.8713 -4725.25 ENERGY: 483 177.3330 564.3104 1595.8469 32.4072 -230656.1969 15896.6320 32.6591 0.0000 0.0000 -212357.0084 0.0000 -212357.0084 -212357.0084 0.0000 14614.9010 -4578.8538 609237.9502 14614.9010 -4578.8538 LINE MINIMIZER BRACKET: DX 0.000444931 0.000259024 DU -8.01593 3.57241 DUDX -36395.1 -2563.52 17589.7 PRESSURE: 484 14441.1 -46.3188 66.0378 -70.6584 14732.8 -95.9163 54.4796 -120.7 14672.8 GPRESSURE: 484 -4427.74 32.7467 23.2658 3.05662 -4583.03 -8.01789 13.0461 36.0018 -4725.11 ENERGY: 484 178.3426 565.3836 1595.9069 32.6834 -230660.1137 15898.1682 32.6669 0.0000 0.0000 -212356.9622 0.0000 -212356.9622 -212356.9622 0.0000 14615.5716 -4578.6245 609237.9502 14615.5716 -4578.6245 LINE MINIMIZER BRACKET: DX 0.000444931 2.59024e-05 DU -8.01593 0.0462225 DUDX -36395.1 -2563.52 -569.488 PRESSURE: 485 14440.4 -45.9665 65.8766 -70.3339 14732.1 -95.9999 54.3241 -120.768 14672.2 GPRESSURE: 485 -4427.98 33.2261 23.0422 3.49706 -4583.33 -8.01786 12.8146 35.8712 -4725.25 ENERGY: 485 177.3330 564.3102 1595.8468 32.4071 -230656.1970 15896.6320 32.6591 0.0000 0.0000 -212357.0088 0.0000 -212357.0088 -212357.0088 0.0000 14614.9010 -4578.8539 609237.9502 14614.9010 -4578.8539 LINE MINIMIZER REDUCING GRADIENT FROM 225074 TO 225.074 PRESSURE: 486 14460.1 -48.6946 71.6303 -72.1367 14756.8 -86.7426 59.7566 -112.066 14696 GPRESSURE: 486 -4418.71 28.1393 28.6476 -1.01093 -4573.62 1.72067 21.4352 46.252 -4711.49 ENERGY: 486 166.2286 566.4975 1596.8183 29.3375 -230782.6884 15940.2960 32.7691 0.0000 0.0000 -212450.7413 0.0000 -212450.7413 -212450.7413 0.0000 14637.6333 -4567.9421 609237.9502 14637.6333 -4567.9421 PRESSURE: 487 14478.7 -50.7589 76.3089 -73.2748 14780.5 -75.3473 64.1148 -101.227 14717.8 GPRESSURE: 487 -4410.64 23.7447 33.2469 -4.25807 -4565.04 13.2405 29.2675 58.9206 -4700.69 ENERGY: 487 177.8007 579.2018 1598.2256 27.6359 -230908.5937 15987.4583 32.9278 0.0000 0.0000 -212505.3436 0.0000 -212505.3436 -212505.3436 0.0000 14659.0029 -4558.7907 609237.9502 14659.0029 -4558.7907 PRESSURE: 488 14497.1 -52.7524 79.0333 -74.3417 14803.7 -60.9018 66.5159 -87.3382 14738.9 GPRESSURE: 488 -4403.67 19.113 36.0222 -6.5454 -4556.9 27.496 36.4497 75.2681 -4691.21 ENERGY: 488 212.3535 602.2882 1600.0153 27.4955 -231033.9612 16040.2094 33.1350 0.0000 0.0000 -212518.4644 0.0000 -212518.4644 -212518.4644 0.0000 14679.9219 -4550.5936 609237.9502 14679.9219 -4550.5936 PRESSURE: 489 14517.5 -56.0623 77.2674 -76.7261 14827.5 -41.4465 64.428 -68.4404 14763.4 GPRESSURE: 489 -4397.28 11.5657 34.2355 -8.48419 -4547.33 46.7235 42.8245 99.1641 -4678.62 ENERGY: 489 270.0968 635.5729 1602.1104 29.2011 -231158.7004 16103.7231 33.3907 0.0000 0.0000 -212484.6053 0.0000 -212484.6053 -212484.6053 0.0000 14702.8008 -4541.0743 609237.9502 14702.8008 -4541.0743 LINE MINIMIZER BRACKET: DX 0.000501217 0.000501217 DU -13.1207 33.8591 DUDX -69845.6 17041 120675 PRESSURE: 490 14493.4 -52.2936 78.7591 -74.0655 14799.1 -64.0723 66.3047 -90.3987 14734.7 GPRESSURE: 490 -4404.99 20.1589 35.7167 -6.14886 -4558.56 24.3768 35.0815 71.6032 -4693.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 203.7123 596.8636 1599.6157 27.3679 -231009.3153 16029.1483 33.0902 0.0000 0.0000 -212519.5172 0.0000 -212519.5172 -212519.5172 0.0000 14675.7342 -4552.2265 609237.9502 14675.7342 -4552.2265 LINE MINIMIZER BRACKET: DX 0.000402403 9.8814e-05 DU -14.1736 1.05282 DUDX -69845.6 -1096.34 17041 PRESSURE: 491 14493.8 -52.3348 78.7962 -74.0886 14799.6 -63.7633 66.3364 -90.1021 14735.1 GPRESSURE: 491 -4404.84 20.0638 35.7583 -6.19246 -4558.4 24.6791 35.2192 71.9556 -4692.95 ENERGY: 491 204.5359 597.3823 1599.6533 27.3757 -231011.7681 16030.2331 33.0946 0.0000 0.0000 -212519.4933 0.0000 -212519.4933 -212519.4933 0.0000 14676.1511 -4552.0634 609237.9502 14676.1511 -4552.0634 LINE MINIMIZER BRACKET: DX 0.000402403 9.8814e-06 DU -14.1736 0.0239344 DUDX -69845.6 -1096.34 680.432 PRESSURE: 492 14493.5 -52.2966 78.7662 -74.0663 14799.2 -64.0254 66.3114 -90.3545 14734.7 GPRESSURE: 492 -4404.95 20.1462 35.7244 -6.15305 -4558.54 24.4224 35.1016 71.6566 -4693.11 ENERGY: 492 203.8400 596.9441 1599.6216 27.3691 -231009.6862 16029.3168 33.0909 0.0000 0.0000 -212519.5036 0.0000 -212519.5036 -212519.5036 0.0000 14675.8004 -4552.1998 609237.9502 14675.8004 -4552.1998 LINE MINIMIZER BRACKET: DX 0.000402403 1.53948e-06 DU -14.1736 0.0135777 DUDX -69845.6 -1096.34 -820.008 PRESSURE: 493 14493.4 -52.2936 78.7589 -74.0655 14799.1 -64.0724 66.3048 -90.3992 14734.7 GPRESSURE: 493 -4404.99 20.1588 35.7165 -6.14888 -4558.56 24.3768 35.0816 71.6027 -4693.13 ENERGY: 493 203.7123 596.8636 1599.6157 27.3679 -231009.3159 16029.1482 33.0902 0.0000 0.0000 -212519.5179 0.0000 -212519.5179 -212519.5179 0.0000 14675.7342 -4552.2265 609237.9502 14675.7342 -4552.2265 LINE MINIMIZER REDUCING GRADIENT FROM 337024 TO 337.024 PRESSURE: 494 14510.9 -50.2855 76.5722 -71.1153 14831.1 -64.1022 63.7915 -91.0025 14765.5 GPRESSURE: 494 -4404.03 21.8603 31.5194 -0.979245 -4538.07 24.6588 35.7199 70.9714 -4674.17 ENERGY: 494 189.8205 596.0690 1599.8492 25.7509 -231166.2051 16091.7321 33.1887 0.0000 0.0000 -212629.7947 0.0000 -212629.7947 -212629.7947 0.0000 14702.4913 -4538.7583 609237.9502 14702.4913 -4538.7583 PRESSURE: 495 14527.7 -49.5986 72.7411 -69.4868 14863.7 -63.0021 59.6326 -90.4768 14797.4 GPRESSURE: 495 -4405.22 21.2216 25.2452 2.79211 -4516.96 26.4705 36.5461 73.3106 -4654.25 ENERGY: 495 198.8657 603.2971 1600.3203 26.3548 -231322.4801 16161.3662 33.3265 0.0000 0.0000 -212698.9495 0.0000 -212698.9495 -212698.9495 0.0000 14729.6303 -4525.4772 609237.9502 14729.6303 -4525.4772 PRESSURE: 496 14545.6 -50.7524 66.0456 -69.697 14898.3 -60.1953 52.6061 -88.2419 14831.8 GPRESSURE: 496 -4407.5 16.5113 15.3192 2.95923 -4494.67 30.6398 37.1848 80.51 -4631.39 ENERGY: 496 231.0557 618.4646 1600.9562 29.2950 -231478.0873 16241.1432 33.5036 0.0000 0.0000 -212723.6691 0.0000 -212723.6691 -212723.6691 0.0000 14758.5590 -4511.1832 609237.9502 14758.5590 -4511.1832 PRESSURE: 497 14566.7 -54.4546 54.8331 -72.4557 14937.2 -55.037 41.0674 -83.6572 14870.6 GPRESSURE: 497 -4408.61 5.23781 -0.488145 -5.50463 -4470.43 38.0505 36.3909 95.033 -4602.72 ENERGY: 497 286.6403 641.4689 1601.6983 34.6148 -231633.0037 16335.8800 33.7200 0.0000 0.0000 -212698.9814 0.0000 -212698.9814 -212698.9814 0.0000 14791.4964 -4493.9205 609237.9502 14791.4964 -4493.9205 LINE MINIMIZER BRACKET: DX 0.000385845 0.000385845 DU -24.7196 24.6877 DUDX -125111 -4472.94 132661 PRESSURE: 498 14547.4 -50.9169 65.2906 -69.7688 14901.8 -59.8544 51.8202 -87.9596 14835.3 GPRESSURE: 498 -4407.79 15.8639 14.1844 2.77184 -4492.45 31.1421 37.2446 81.434 -4628.99 ENERGY: 498 235.5592 620.3838 1601.0222 29.7186 -231493.5965 16249.5773 33.5234 0.0000 0.0000 -212723.8119 0.0000 -212723.8119 -212723.8119 0.0000 14761.5071 -4509.7417 609237.9502 14761.5071 -4509.7417 LINE MINIMIZER BRACKET: DX 3.85845e-05 0.00034726 DU -0.142842 24.8306 DUDX -4472.94 7988.16 132661 PRESSURE: 499 14546.7 -50.8219 65.5889 -69.7042 14900.6 -60 52.1292 -88.0846 14834.1 GPRESSURE: 499 -4407.7 16.1498 14.6164 2.90973 -4493.23 30.9319 37.2269 81.0534 -4629.86 ENERGY: 499 233.9952 619.7091 1600.9980 29.5707 -231488.2312 16246.5915 33.5166 0.0000 0.0000 -212723.8500 0.0000 -212723.8500 -212723.8500 0.0000 14760.4674 -4510.2630 609237.9502 14760.4674 -4510.2630 LINE MINIMIZER BRACKET: DX 2.54017e-05 1.31828e-05 DU -0.180888 0.038046 DUDX -4472.94 3576.3 7988.16 PRESSURE: 500 14546.5 -50.8088 65.6973 -69.7012 14900.2 -60.0451 52.2424 -88.1239 14833.7 GPRESSURE: 500 -4409.53 18.5269 14.9421 4.24461 -4489.89 32.2867 35.9988 83.2252 -4636.34 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0031253 s/step 0.0180862 days/ns 213.422 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 233.4972 619.4937 1600.9903 29.5237 -231486.5725 16245.6335 33.5144 0.0000 0.0000 -212723.9196 0.0000 -212723.9196 -212723.9196 0.0000 14760.1222 -4511.9194 609237.9502 14760.1222 -4511.9194 LINE MINIMIZER BRACKET: DX 2.11556e-05 4.24608e-06 DU -0.250448 0.0695602 DUDX -4472.94 2160.21 3576.3 PRESSURE: 501 14546.4 -50.7852 65.7457 -69.6832 14899.9 -60.0615 52.2916 -88.1368 14833.5 GPRESSURE: 501 -4409.54 18.5814 15.0144 4.274 -4490.03 32.258 35.997 83.1718 -4636.49 ENERGY: 501 233.2502 619.3868 1600.9864 29.5004 -231485.7542 16245.1520 33.5133 0.0000 0.0000 -212723.9651 0.0000 -212723.9651 -212723.9651 0.0000 14759.9437 -4512.0155 609237.9502 14759.9437 -4512.0155 LINE MINIMIZER BRACKET: DX 1.90401e-05 2.11556e-06 DU -0.295964 0.0455161 DUDX -4472.94 1454.69 2160.21 PRESSURE: 502 14546.3 -50.7766 65.7822 -69.6801 14899.8 -60.08 52.3302 -88.1524 14833.3 GPRESSURE: 502 -4409.51 18.6136 15.0683 4.28201 -4490.13 32.2333 35.9892 83.1201 -4636.6 ENERGY: 502 233.0285 619.2908 1600.9830 29.4795 -231484.9418 16244.7250 33.5124 0.0000 0.0000 -212723.9229 0.0000 -212723.9229 -212723.9229 0.0000 14759.8033 -4512.0805 609237.9502 14759.8033 -4512.0805 LINE MINIMIZER BRACKET: DX 1.90401e-06 2.11556e-06 DU -0.0422123 0.0455161 DUDX 820.675 1454.69 2160.21 PRESSURE: 503 14546.4 -50.7855 65.7456 -69.6832 14899.9 -60.0616 52.2916 -88.1369 14833.5 GPRESSURE: 503 -4409.54 18.5811 15.0143 4.27397 -4490.03 32.2579 35.997 83.1717 -4636.49 ENERGY: 503 233.2502 619.3868 1600.9864 29.5004 -231485.7542 16245.1520 33.5133 0.0000 0.0000 -212723.9651 0.0000 -212723.9651 -212723.9651 0.0000 14759.9435 -4512.0157 609237.9502 14759.9435 -4512.0157 LINE MINIMIZER REDUCING GRADIENT FROM 619090 TO 619.09 PRESSURE: 504 14572.4 -47.8642 77.4655 -65.9722 14934.9 -69.0731 63.6866 -97.6488 14853.4 GPRESSURE: 504 -4378.6 36.5168 29.9113 -14.3565 -4484.87 21.1891 27.8379 59.3349 -4634.89 ENERGY: 504 215.5372 615.3923 1600.1608 30.8306 -231667.6952 16297.1953 33.6328 0.0000 0.0000 -212874.9462 0.0000 -212874.9462 -212874.9462 0.0000 14786.8918 -4499.4564 609237.9502 14786.8918 -4499.4564 PRESSURE: 505 14604.5 -51.5267 82.0874 -68.8423 14979.1 -69.6336 67.979 -98.7125 14884.3 GPRESSURE: 505 -4337.46 44.9464 37.5659 -56.7929 -4473.47 16.0379 12.6789 48.635 -4621.65 ENERGY: 505 208.1060 620.9396 1599.7080 34.6408 -231848.7309 16371.6953 33.7893 0.0000 0.0000 -212979.8519 0.0000 -212979.8519 -212979.8519 0.0000 14822.6073 -4477.5273 609237.9502 14822.6073 -4477.5273 PRESSURE: 506 14640.7 -61.9173 83.1822 -78.4381 15036.4 -62.7887 68.7401 -92.3703 14920.8 GPRESSURE: 506 -4275.93 47.8099 44.4467 -148.727 -4456.66 11.8281 -19.0503 44.7612 -4604.02 ENERGY: 506 210.5714 635.6772 1599.8313 41.0922 -232028.8912 16466.2215 33.9828 0.0000 0.0000 -213041.5148 0.0000 -213041.5148 -213041.5148 0.0000 14865.9764 -4445.5369 609237.9502 14865.9764 -4445.5369 PRESSURE: 507 14682.6 -83.1003 80.4748 -98.8248 15116.5 -45.2391 65.6967 -75.3221 14962.6 GPRESSURE: 507 -4174.43 42.8262 53.7121 -339.357 -4426.21 5.46503 -87.4158 49.4484 -4584.12 ENERGY: 507 222.5365 658.9829 1600.5114 50.2490 -232208.0581 16588.5089 34.2136 0.0000 0.0000 -213053.0559 0.0000 -213053.0559 -213053.0559 0.0000 14920.5784 -4394.9204 609237.9502 14920.5784 -4394.9204 PRESSURE: 508 14734 -123.304 70.8669 -138.229 15236 -9.79098 55.7518 -40.3769 15012.5 GPRESSURE: 508 -3998.3 20.7585 68.0691 -715.487 -4359.61 -7.4369 -230.13 72.0245 -4562.41 ENERGY: 508 243.5963 689.9689 1601.5199 62.0629 -232386.2274 16755.5305 34.4816 0.0000 0.0000 -212999.0673 0.0000 -212999.0673 -212999.0673 0.0000 14994.1747 -4306.7754 609237.9502 14994.1747 -4306.7754 LINE MINIMIZER BRACKET: DX 0.000288386 0.000288386 DU -11.5411 53.9885 DUDX -126098 81730.4 371228 PRESSURE: 509 14666.9 -72.3821 82.6253 -88.3747 15081.7 -54.3751 67.9599 -84.2888 14947.2 GPRESSURE: 509 -4222.6 46.2662 49.6002 -242.375 -4440.32 8.48979 -51.86 45.8333 -4591.32 ENERGY: 509 217.4912 649.7087 1600.2246 46.8882 -232147.9740 16539.2029 34.1323 0.0000 0.0000 -213060.3261 0.0000 -213060.3261 -213060.3261 0.0000 14898.6144 -4418.0801 609237.9502 14898.6144 -4418.0801 LINE MINIMIZER BRACKET: DX 0.00019159 9.67964e-05 DU -18.8113 7.27026 DUDX -126098 -6079.38 81730.4 PRESSURE: 510 14668.3 -73.142 82.5157 -89.108 15084.5 -53.7409 67.8405 -83.6715 14948.6 GPRESSURE: 510 -4219.04 46.0674 49.9176 -249.231 -4439.25 8.26304 -54.3189 46.0231 -4590.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 217.9493 650.5417 1600.2505 47.2119 -232154.0863 16543.4387 34.1402 0.0000 0.0000 -213060.5540 0.0000 -213060.5540 -213060.5540 0.0000 14900.4795 -4416.3191 609237.9502 14900.4795 -4416.3191 LINE MINIMIZER BRACKET: DX 9.67964e-06 8.71168e-05 DU -0.227913 7.49817 DUDX -6079.38 1119.29 81730.4 PRESSURE: 511 14668.2 -73.0666 82.523 -89.0354 15084.3 -53.795 67.8474 -83.7254 14948.5 GPRESSURE: 511 -4219.38 46.0904 49.8824 -248.541 -4439.34 8.29605 -54.0763 46.0119 -4590.72 ENERGY: 511 217.9030 650.4580 1600.2478 47.1794 -232153.3930 16543.0157 34.1394 0.0000 0.0000 -213060.4496 0.0000 -213060.4496 -213060.4496 0.0000 14900.3101 -4416.4789 609237.9502 14900.3101 -4416.4789 LINE MINIMIZER BRACKET: DX 9.67964e-07 8.71168e-05 DU -0.104422 7.49817 DUDX 394.369 1119.29 81730.4 PRESSURE: 512 14668.3 -73.1419 82.5156 -89.108 15084.5 -53.7408 67.8403 -83.6712 14948.6 GPRESSURE: 512 -4219.04 46.0675 49.9176 -249.231 -4439.25 8.26314 -54.3191 46.0234 -4590.67 ENERGY: 512 217.9493 650.5417 1600.2505 47.2119 -232154.0866 16543.4387 34.1402 0.0000 0.0000 -213060.5542 0.0000 -213060.5542 -213060.5542 0.0000 14900.4797 -4416.3190 609237.9502 14900.4797 -4416.3190 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.02959e+06 TO 1029.59 PRESSURE: 513 14663.3 -52.6355 88.6629 -69.1376 15031.1 -69.7238 73.903 -99.3764 14940.5 GPRESSURE: 513 -4309.81 38.9319 41.4744 -42.4896 -4437.1 18.335 18.0446 48.6529 -4596.65 ENERGY: 513 202.5057 626.8778 1599.3698 39.9354 -232158.6440 16482.2496 34.0472 0.0000 0.0000 -213173.6585 0.0000 -213173.6585 -213173.6585 0.0000 14878.3355 -4447.8533 609237.9502 14878.3355 -4447.8533 PRESSURE: 514 14665.5 -50.1362 88.1355 -67.1732 15017.6 -70.3056 73.2928 -99.6787 14937.2 GPRESSURE: 514 -4329.46 32.5672 37.6239 1.02385 -4435.7 24.4053 33.2038 54.3279 -4600.06 ENERGY: 514 202.0664 607.6236 1598.6835 34.0827 -232163.3167 16462.1625 33.9971 0.0000 0.0000 -213224.7009 0.0000 -213224.7009 -213224.7009 0.0000 14873.4450 -4455.0744 609237.9502 14873.4450 -4455.0744 PRESSURE: 515 14668.4 -51.4861 86.0249 -69.0575 15013.1 -66.6636 71.0992 -95.7569 14934.3 GPRESSURE: 515 -4333.58 27.6014 34.8935 8.01385 -4436.69 29.7909 35.6807 60.7613 -4603.76 ENERGY: 515 216.6420 592.8693 1598.1745 29.5522 -232168.1653 16453.0645 33.9900 0.0000 0.0000 -213243.8728 0.0000 -213243.8728 -213243.8728 0.0000 14871.9019 -4458.0089 609237.9502 14871.9019 -4458.0089 PRESSURE: 516 14670.2 -53.1964 83.4812 -71.3032 15009.9 -61.4983 68.473 -90.3139 14930.9 GPRESSURE: 516 -4334.74 23.8848 32.3553 6.46147 -4439.79 35.3255 34.8788 67.6177 -4608.37 ENERGY: 516 246.2086 582.7102 1597.7622 26.2419 -232173.0012 16447.6246 34.0258 0.0000 0.0000 -213238.4279 0.0000 -213238.4279 -213238.4279 0.0000 14870.3260 -4460.9665 609237.9502 14870.3260 -4460.9665 LINE MINIMIZER BRACKET: DX 0.000167765 0.000167765 DU -19.172 5.44495 DUDX -195452 -36110.4 101366 PRESSURE: 517 14669 -51.9678 85.3783 -69.6808 15012.3 -65.3923 70.4308 -94.4133 14933.4 GPRESSURE: 517 -4333.94 26.5061 34.2278 7.95572 -4437.3 31.2337 35.6315 62.5332 -4604.87 ENERGY: 517 222.9737 589.7607 1598.0592 28.5660 -232169.4139 16451.4098 33.9953 0.0000 0.0000 -213244.6492 0.0000 -213244.6492 -213244.6492 0.0000 14871.5570 -4458.7039 609237.9502 14871.5570 -4458.7039 LINE MINIMIZER BRACKET: DX 4.41768e-05 0.000123588 DU -0.776383 6.22133 DUDX -36110.4 1166.07 101366 PRESSURE: 518 14668.9 -51.9202 85.4447 -69.6192 15012.3 -65.5226 70.4989 -94.5512 14933.5 GPRESSURE: 518 -4333.92 26.6132 34.2975 7.97426 -4437.23 31.0867 35.6437 62.3558 -4604.75 ENERGY: 518 222.2935 590.0593 1598.0706 28.6608 -232169.3065 16451.5694 33.9946 0.0000 0.0000 -213244.6583 0.0000 -213244.6583 -213244.6583 0.0000 14871.5908 -4458.6339 609237.9502 14871.5908 -4458.6339 LINE MINIMIZER BRACKET: DX 3.97591e-05 4.41768e-06 DU -0.785431 0.00904762 DUDX -36110.4 -2524.43 1166.07 PRESSURE: 519 14668.9 -51.9352 85.4248 -69.6371 15012.3 -65.485 70.48 -94.5111 14933.5 GPRESSURE: 519 -4333.92 26.5821 34.2767 7.96812 -4437.25 31.1301 35.6412 62.4091 -4604.79 ENERGY: 519 222.4803 589.9766 1598.0674 28.6345 -232169.3442 16451.5261 33.9948 0.0000 0.0000 -213244.6646 0.0000 -213244.6646 -213244.6646 0.0000 14871.5813 -4458.6534 609237.9502 14871.5813 -4458.6534 LINE MINIMIZER BRACKET: DX 1.21948e-06 3.1982e-06 DU -0.00628273 0.0153304 DUDX -2524.43 -1504.6 1166.07 PRESSURE: 520 14668.9 -51.9384 85.4205 -69.6424 15012.3 -65.4755 70.4741 -94.5 14933.5 GPRESSURE: 520 -4335.95 27.8582 35.1249 8.31748 -4437.85 32.9859 36.594 62.8037 -4606.08 TIMING: 520 CPU: 1.77896, 0.00310998/step Wall: 1.77896, 0.00310998/step, 0.00127855 hours remaining, 213.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 222.5389 589.9507 1598.0664 28.6263 -232169.3503 16451.5114 33.9948 0.0000 0.0000 -213244.6617 0.0000 -213244.6617 -213244.6617 0.0000 14871.5775 -4459.9603 609237.9502 14871.5775 -4459.9603 LINE MINIMIZER BRACKET: DX 1.21948e-06 3.82025e-07 DU -0.00628273 0.00282819 DUDX -2524.43 -1504.6 -1185.18 PRESSURE: 521 14668.9 -51.9347 85.4259 -69.6372 15012.3 -65.4847 70.4796 -94.5113 14933.5 GPRESSURE: 521 -4335.95 27.8681 35.1308 8.31939 -4437.84 32.9753 36.5944 62.7896 -4606.07 ENERGY: 521 222.4803 589.9766 1598.0674 28.6345 -232169.3458 16451.5262 33.9948 0.0000 0.0000 -213244.6660 0.0000 -213244.6660 -213244.6660 0.0000 14871.5811 -4459.9534 609237.9502 14871.5811 -4459.9534 LINE MINIMIZER REDUCING GRADIENT FROM 267064 TO 267.064 PRESSURE: 522 14678.2 -56.3737 86.6641 -74.9261 15003.8 -72.4869 71.7876 -101.131 14927.3 GPRESSURE: 522 -4327.46 23.0746 43.8917 -1.0344 -4448.69 23.2264 36.2942 57.8346 -4614.88 ENERGY: 522 175.8110 576.4298 1596.8089 22.5742 -232189.6281 16444.6431 33.8228 0.0000 0.0000 -213339.5384 0.0000 -213339.5384 -213339.5384 0.0000 14869.7900 -4463.6761 609237.9502 14869.7900 -4463.6761 PRESSURE: 523 14680.4 -57.4587 89.9421 -76.8584 14991.3 -79.0896 75.1364 -107.354 14921.1 GPRESSURE: 523 -4325.78 21.301 53.0886 -6.63587 -4463.69 14.0641 36.4741 52.6951 -4626.87 ENERGY: 523 171.3609 578.0565 1596.0735 21.5099 -232209.7672 16441.0547 33.7667 0.0000 0.0000 -213367.9450 0.0000 -213367.9450 -213367.9450 0.0000 14864.2662 -4472.1109 609237.9502 14864.2662 -4472.1109 PRESSURE: 524 14675.4 -55.2927 95.214 -75.5405 14974.6 -85.6176 80.4817 -113.504 14913.8 GPRESSURE: 524 -4331.87 22.6537 62.0874 -8.5921 -4482.79 5.56991 36.5755 47.6322 -4642.12 ENERGY: 524 209.4488 594.1961 1595.8170 25.5086 -232229.8312 16439.9654 33.8260 0.0000 0.0000 -213331.0693 0.0000 -213331.0693 -213331.0693 0.0000 14854.6205 -4485.5935 609237.9502 14854.6205 -4485.5935 LINE MINIMIZER BRACKET: DX 0.000481084 0.000481084 DU -28.4067 36.8758 DUDX -127972 8122.56 139275 PRESSURE: 525 14680.6 -57.5372 89.5387 -76.8555 14992.8 -78.4606 74.7262 -106.763 14921.7 GPRESSURE: 525 -4325.61 21.3092 52.1426 -6.23113 -4461.98 14.9786 36.5195 53.1959 -4625.5 ENERGY: 525 169.8921 576.9890 1596.1321 21.3919 -232207.7538 16441.2971 33.7672 0.0000 0.0000 -213368.2844 0.0000 -213368.2844 -213368.2844 0.0000 14865.0067 -4471.0290 609237.9502 14865.0067 -4471.0290 LINE MINIMIZER BRACKET: DX 0.000432975 4.81084e-05 DU -28.746 0.339336 DUDX -127972 -5645.7 8122.56 PRESSURE: 526 14680.5 -57.5242 89.6283 -76.8594 14992.4 -78.5991 74.8165 -106.893 14921.5 GPRESSURE: 526 -4325.65 21.3058 52.3473 -6.31442 -4462.37 14.7841 36.5196 53.0908 -4625.79 ENERGY: 526 170.1801 577.1586 1596.1202 21.4150 -232208.2115 16441.2347 33.7670 0.0000 0.0000 -213368.3359 0.0000 -213368.3359 -213368.3359 0.0000 14864.8413 -4471.2679 609237.9502 14864.8413 -4471.2679 LINE MINIMIZER BRACKET: DX 1.06937e-05 3.74146e-05 DU -0.0515302 0.390866 DUDX -5645.7 -2653.9 8122.56 PRESSURE: 527 14680.5 -57.5262 89.6617 -76.8686 14992.3 -78.6547 74.8498 -106.946 14921.5 GPRESSURE: 527 -4325.65 21.2946 52.417 -6.3521 -4462.49 14.7116 36.5245 53.0419 -4625.89 ENERGY: 527 170.2872 577.2204 1596.1160 21.4238 -232208.3515 16441.2178 33.7670 0.0000 0.0000 -213368.3194 0.0000 -213368.3194 -213368.3194 0.0000 14864.7888 -4471.3459 609237.9502 14864.7888 -4471.3459 LINE MINIMIZER BRACKET: DX 1.06937e-05 3.78965e-06 DU -0.0515302 0.0165408 DUDX -5645.7 -2653.9 -1594.18 PRESSURE: 528 14680.5 -57.5242 89.6283 -76.8594 14992.4 -78.5991 74.8166 -106.893 14921.5 GPRESSURE: 528 -4325.65 21.3058 52.3473 -6.31439 -4462.37 14.784 36.5197 53.0907 -4625.79 ENERGY: 528 170.1801 577.1586 1596.1202 21.4150 -232208.2116 16441.2347 33.7670 0.0000 0.0000 -213368.3360 0.0000 -213368.3360 -213368.3360 0.0000 14864.8413 -4471.2679 609237.9502 14864.8413 -4471.2679 LINE MINIMIZER REDUCING GRADIENT FROM 143857 TO 143.857 PRESSURE: 529 14678.3 -56.2331 81.0717 -76.3762 14986.2 -82.3624 66.4345 -110.356 14917.1 GPRESSURE: 529 -4330.5 26.3064 42.7737 -4.86569 -4468.36 11.4985 26.9669 48.5514 -4629.45 ENERGY: 529 159.3974 550.3411 1594.8132 22.6013 -232237.5420 16438.2498 33.6174 0.0000 0.0000 -213438.5218 0.0000 -213438.5218 -213438.5218 0.0000 14860.5398 -4476.1010 609237.9502 14860.5398 -4476.1010 PRESSURE: 530 14676.2 -54.5057 73.1701 -75.4539 14979.7 -87.5798 58.7069 -115.274 14910.7 GPRESSURE: 530 -4335.04 31.6108 33.8964 -3.08805 -4475.26 7.30905 17.9984 42.5438 -4635.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 161.8614 532.9209 1594.3580 25.8958 -232266.4019 16438.7371 33.5527 0.0000 0.0000 -213479.0761 0.0000 -213479.0761 -213479.0761 0.0000 14855.5438 -4481.9561 609237.9502 14855.5438 -4481.9561 PRESSURE: 531 14673.8 -52.0724 66.1854 -73.8261 14972.6 -94.2062 51.8927 -121.598 14901.9 GPRESSURE: 531 -4339.82 37.5047 26.0375 -0.727826 -4483.2 1.95759 10.0237 34.9151 -4644.17 ENERGY: 531 179.1548 524.5135 1594.9200 31.3318 -232294.9104 16441.9294 33.5728 0.0000 0.0000 -213489.4882 0.0000 -213489.4882 -213489.4882 0.0000 14849.4168 -4489.0607 609237.9502 14849.4168 -4489.0607 PRESSURE: 532 14670.8 -48.7408 60.1149 -71.2983 14964.4 -102.221 45.9922 -129.315 14890.7 GPRESSURE: 532 -4345.04 44.207 19.1776 2.42751 -4492.42 -4.65757 3.11793 25.6092 -4654.96 ENERGY: 532 212.6787 524.7332 1596.0402 38.9192 -232322.9686 16447.4576 33.6775 0.0000 0.0000 -213469.4622 0.0000 -213469.4622 -213469.4622 0.0000 14841.9522 -4497.4727 609237.9502 14841.9522 -4497.4727 LINE MINIMIZER BRACKET: DX 0.000588671 0.000588671 DU -10.4122 20.026 DUDX -43656.7 7894.75 59929.1 PRESSURE: 533 14674.2 -52.5199 67.1927 -74.1484 14973.7 -93.0982 52.8726 -120.537 14903.4 GPRESSURE: 533 -4339.05 36.5313 27.1648 -1.14609 -4481.89 2.85954 11.1695 36.2081 -4642.7 ENERGY: 533 175.4552 525.3044 1594.7943 30.3658 -232290.5362 16441.2764 33.5642 0.0000 0.0000 -213489.7759 0.0000 -213489.7759 -213489.7759 0.0000 14850.4523 -4487.8799 609237.9502 14850.4523 -4487.8799 LINE MINIMIZER BRACKET: DX 0.000497838 9.08324e-05 DU -10.6998 0.287636 DUDX -43656.7 -189.311 7894.75 PRESSURE: 534 14674.2 -52.4721 67.0942 -74.1138 14973.6 -93.2012 52.7789 -120.635 14903.3 GPRESSURE: 534 -4339.13 36.6318 27.052 -1.09975 -4482.02 2.77686 11.0579 36.0856 -4642.83 ENERGY: 534 175.8073 525.2216 1594.8073 30.4613 -232290.9551 16441.3435 33.5650 0.0000 0.0000 -213489.7490 0.0000 -213489.7490 -213489.7490 0.0000 14850.3553 -4487.9937 609237.9502 14850.3553 -4487.9937 LINE MINIMIZER BRACKET: DX 0.000497838 9.08324e-06 DU -10.6998 0.0268804 DUDX -43656.7 -189.311 608.801 PRESSURE: 535 14674.2 -52.5183 67.1825 -74.1484 14973.7 -93.1096 52.8633 -120.548 14903.4 GPRESSURE: 535 -4339.06 36.538 27.1541 -1.14711 -4481.91 2.85078 11.1584 36.1938 -4642.71 ENERGY: 535 175.4902 525.2960 1594.7956 30.3753 -232290.5864 16441.2840 33.5643 0.0000 0.0000 -213489.7809 0.0000 -213489.7809 -213489.7809 0.0000 14850.4427 -4487.8916 609237.9502 14850.4427 -4487.8916 LINE MINIMIZER BRACKET: DX 9.08324e-07 8.17492e-06 DU -0.00502315 0.0319036 DUDX -189.311 -109.633 608.801 LINE MINIMIZER REDUCING GRADIENT FROM 175185 TO 175.185 PRESSURE: 536 14679.2 -46.1459 69.7103 -68.6324 14975.3 -89.9312 55.466 -117.06 14913.6 GPRESSURE: 536 -4337.55 45.0804 31.8811 4.38104 -4484.46 6.33213 15.8709 39.4057 -4633.15 ENERGY: 536 159.9537 517.5451 1593.5388 26.9886 -232332.4461 16448.7955 33.5417 0.0000 0.0000 -213552.0828 0.0000 -213552.0828 -213552.0828 0.0000 14856.0143 -4485.0555 609237.9502 14856.0143 -4485.0555 PRESSURE: 537 14682.7 -40.9086 70.1938 -64.2522 14976.5 -87.9587 56.0231 -114.776 14920.4 GPRESSURE: 537 -4337.53 52.4446 34.5553 8.61411 -4487.33 8.66835 18.5972 41.3228 -4626.64 ENERGY: 537 167.1963 519.4131 1592.7262 24.3700 -232373.4789 16458.3466 33.6070 0.0000 0.0000 -213577.8196 0.0000 -213577.8196 -213577.8196 0.0000 14859.8565 -4483.8345 609237.9502 14859.8565 -4483.8345 PRESSURE: 538 14684.8 -36.9125 68.7604 -61.1114 14977.1 -87.2829 54.6625 -113.793 14923.6 GPRESSURE: 538 -4339 58.6403 35.214 11.5438 -4490.65 9.7876 19.3324 41.9097 -4623.66 ENERGY: 538 197.5387 530.4080 1592.3211 22.4345 -232413.8052 16469.7128 33.7602 0.0000 0.0000 -213567.6299 0.0000 -213567.6299 -213567.6299 0.0000 14861.8321 -4484.4389 609237.9502 14861.8321 -4484.4389 LINE MINIMIZER BRACKET: DX 0.000460413 0.000460413 DU -25.7368 10.1896 DUDX -95497.5 -15924.4 63142.2 PRESSURE: 539 14683.3 -39.9763 70.0656 -63.4985 14976.7 -87.7036 55.9105 -114.458 14921.3 GPRESSURE: 539 -4337.71 53.8318 34.8564 9.33631 -4487.98 9.01885 18.9162 41.5742 -4625.75 ENERGY: 539 171.6264 520.9719 1592.6151 23.9194 -232381.9849 16460.5805 33.6318 0.0000 0.0000 -213578.6397 0.0000 -213578.6397 -213578.6397 0.0000 14860.4334 -4483.8098 609237.9502 14860.4334 -4483.8098 LINE MINIMIZER BRACKET: DX 9.63295e-05 0.000364084 DU -0.820183 11.0098 DUDX -15924.4 546.673 63142.2 PRESSURE: 540 14683.2 -40.0679 70.08 -63.571 14976.6 -87.7303 55.9232 -114.491 14921.2 GPRESSURE: 540 -4336.13 51.6947 35.613 5.64749 -4490.62 8.73672 20.0688 40.4412 -4625.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 171.1373 520.7989 1592.6261 23.9642 -232381.1344 16460.3544 33.6292 0.0000 0.0000 -213578.6243 0.0000 -213578.6243 -213578.6243 0.0000 14860.3794 -4484.0406 609237.9502 14860.3794 -4484.0406 LINE MINIMIZER BRACKET: DX 9.63295e-06 0.000364084 DU -0.0154857 11.0098 DUDX -1114.17 546.673 63142.2 PRESSURE: 541 14683.3 -39.9845 70.0676 -63.5047 14976.7 -87.7033 55.9127 -114.459 14921.3 GPRESSURE: 541 -4336.15 51.8164 35.6422 5.71007 -4490.66 8.77194 20.0957 40.4669 -4625.31 ENERGY: 541 171.5637 520.9497 1592.6165 23.9251 -232381.8760 16460.5533 33.6315 0.0000 0.0000 -213578.6361 0.0000 -213578.6361 -213578.6361 0.0000 14860.4268 -4484.0400 609237.9502 14860.4268 -4484.0400 LINE MINIMIZER BRACKET: DX 1.22225e-06 0.000364084 DU -0.00362247 11.0098 DUDX 336.08 546.673 63142.2 PRESSURE: 542 14683.3 -39.9762 70.065 -63.4987 14976.7 -87.7024 55.9107 -114.457 14921.3 GPRESSURE: 542 -4336.16 51.831 35.6442 5.71411 -4490.67 8.77462 20.1009 40.4695 -4625.29 ENERGY: 542 171.6264 520.9719 1592.6151 23.9194 -232381.9864 16460.5806 33.6318 0.0000 0.0000 -213578.6412 0.0000 -213578.6412 -213578.6412 0.0000 14860.4334 -4484.0404 609237.9502 14860.4334 -4484.0404 LINE MINIMIZER REDUCING GRADIENT FROM 157146 TO 157.146 PRESSURE: 543 14703.3 -41.2905 72.033 -65.5953 14978.8 -90.418 57.8249 -116.907 14921.9 GPRESSURE: 543 -4322.64 47.7737 40.1131 1.98788 -4493.33 6.23126 24.3994 37.3899 -4631.47 ENERGY: 543 161.2473 515.1504 1591.5709 18.0711 -232438.0555 16476.4426 33.6777 0.0000 0.0000 -213641.8955 0.0000 -213641.8955 -213641.8955 0.0000 14868.0052 -4482.4771 609237.9502 14868.0052 -4482.4771 PRESSURE: 544 14720.6 -42.2656 73.4436 -67.3551 14979.8 -93.6973 59.1819 -119.921 14920.2 GPRESSURE: 544 -4311.51 44.1289 43.3937 -1.29398 -4498.08 2.83227 27.7759 33.1978 -4640.19 ENERGY: 544 168.6105 518.6278 1591.8568 17.8487 -232493.0617 16494.6682 33.8111 0.0000 0.0000 -213667.6386 0.0000 -213667.6386 -213667.6386 0.0000 14873.5109 -4483.2617 609237.9502 14873.5109 -4483.2617 PRESSURE: 545 14735 -42.9947 74.3165 -68.8717 14979.7 -97.8027 60.0025 -123.759 14916.1 GPRESSURE: 545 -4302.6 41.0291 45.4255 -4.01146 -4505 -1.41863 30.1252 27.9389 -4652.05 ENERGY: 545 193.9236 531.1957 1593.3213 22.8321 -232546.9640 16515.2617 34.0321 0.0000 0.0000 -213656.3974 0.0000 -213656.3974 -213656.3974 0.0000 14876.9546 -4486.5516 609237.9502 14876.9546 -4486.5516 LINE MINIMIZER BRACKET: DX 0.000522795 0.000522795 DU -25.7431 11.2412 DUDX -84017.2 -11395.3 59491.4 PRESSURE: 546 14723.3 -42.3951 73.6362 -67.6194 14979.9 -94.3459 59.3652 -120.524 14919.7 GPRESSURE: 546 -4309.76 43.569 43.8394 -1.78466 -4499.09 2.1664 28.2442 32.3861 -4642.04 ENERGY: 546 171.6934 520.0675 1592.0289 18.3495 -232502.4044 16498.0670 33.8431 0.0000 0.0000 -213668.3549 0.0000 -213668.3549 -213668.3549 0.0000 14874.2836 -4483.6278 609237.9502 14874.2836 -4483.6278 LINE MINIMIZER BRACKET: DX 9.05456e-05 0.00043225 DU -0.716319 11.9575 DUDX -11395.3 846.695 59491.4 PRESSURE: 547 14723 -42.3735 73.6124 -67.5856 14979.9 -94.2875 59.3432 -120.469 14919.7 GPRESSURE: 547 -4309.92 43.6366 43.7891 -1.72922 -4499 2.22796 28.1924 32.4634 -4641.86 ENERGY: 547 171.3603 519.9019 1592.0096 18.2922 -232501.5091 16497.7223 33.8398 0.0000 0.0000 -213668.3830 0.0000 -213668.3830 -213668.3830 0.0000 14874.2038 -4483.5937 609237.9502 14874.2038 -4483.5937 LINE MINIMIZER BRACKET: DX 8.1491e-05 9.05456e-06 DU -0.744432 0.0281129 DUDX -11395.3 -396.185 846.695 PRESSURE: 548 14723.1 -42.3769 73.6139 -67.5909 14979.9 -94.2966 59.3438 -120.479 14919.7 GPRESSURE: 548 -4309.91 43.6295 43.7935 -1.73611 -4499.02 2.21716 28.1963 32.4529 -4641.87 ENERGY: 548 171.3934 519.9184 1592.0115 18.2978 -232501.5972 16497.7584 33.8402 0.0000 0.0000 -213668.3775 0.0000 -213668.3775 -213668.3775 0.0000 14874.2114 -4483.5974 609237.9502 14874.2114 -4483.5974 LINE MINIMIZER BRACKET: DX 8.1491e-05 9.05456e-07 DU -0.744432 0.00550112 DUDX -11395.3 -396.185 -271.789 PRESSURE: 549 14723 -42.3739 73.6124 -67.5857 14979.9 -94.2877 59.3432 -120.469 14919.7 GPRESSURE: 549 -4309.92 43.6362 43.7891 -1.72929 -4499 2.22786 28.1924 32.4636 -4641.86 ENERGY: 549 171.3603 519.9019 1592.0096 18.2922 -232501.5092 16497.7223 33.8398 0.0000 0.0000 -213668.3830 0.0000 -213668.3830 -213668.3830 0.0000 14874.2038 -4483.5937 609237.9502 14874.2038 -4483.5937 LINE MINIMIZER REDUCING GRADIENT FROM 98139.6 TO 98.1396 PRESSURE: 550 14745 -36.2871 75.558 -62.0219 15009.7 -87.0296 61.0571 -113.092 14958.2 GPRESSURE: 550 -4298.83 46.3732 42.9798 -0.371676 -4476.52 11.903 31.1392 43.2298 -4611.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 158.4178 526.1911 1592.6648 20.7842 -232591.4392 16527.4656 33.9561 0.0000 0.0000 -213731.9596 0.0000 -213731.9596 -213731.9596 0.0000 14904.3132 -4462.2270 609237.9502 14904.3132 -4462.2270 PRESSURE: 551 14760.8 -29.7021 74.7281 -55.955 15036 -80.5956 60.0008 -106.536 14994.5 GPRESSURE: 551 -4293.38 48.9023 38.6901 0.885132 -4457.92 19.9935 30.1931 52.4636 -4584.88 ENERGY: 551 185.5881 549.2628 1594.0886 27.0334 -232679.9625 16560.1162 34.1872 0.0000 0.0000 -213729.6862 0.0000 -213729.6862 -213729.6862 0.0000 14930.4543 -4445.3942 609237.9502 14930.4543 -4445.3942 LINE MINIMIZER BRACKET: DX 0.000988865 0.000988865 DU -63.5765 2.27336 DUDX -98139.6 -30474.8 34892.2 PRESSURE: 552 14753.1 -33.2669 75.5059 -59.2433 15022.4 -83.9421 60.9001 -109.947 14975.4 GPRESSURE: 552 -4295.62 47.596 41.3926 0.247507 -4467.37 15.8673 31.1469 47.7185 -4598.54 ENERGY: 552 166.2696 534.7115 1593.2356 23.1765 -232632.7607 16542.2823 34.0492 0.0000 0.0000 -213739.0360 0.0000 -213739.0360 -213739.0360 0.0000 14916.9547 -4453.8435 609237.9502 14916.9547 -4453.8435 LINE MINIMIZER BRACKET: DX 0.00045975 0.000529115 DU -7.07638 9.34974 DUDX -30474.8 157.372 34892.2 PRESSURE: 553 14752.3 -33.5792 75.5406 -59.5305 15021.2 -84.2488 60.9446 -110.259 14973.7 GPRESSURE: 553 -4295.89 47.469 41.5895 0.18068 -4468.24 15.4794 31.1843 47.2827 -4599.79 ENERGY: 553 165.1039 533.6899 1593.1709 22.8982 -232628.6566 16540.7721 34.0388 0.0000 0.0000 -213738.9828 0.0000 -213738.9828 -213738.9828 0.0000 14915.7258 -4454.6418 609237.9502 14915.7258 -4454.6418 LINE MINIMIZER BRACKET: DX 4.5975e-05 0.000529115 DU -0.0531275 9.34974 DUDX -2889.76 157.372 34892.2 PRESSURE: 554 14753 -33.2936 75.5163 -59.2675 15022.3 -83.9727 60.9116 -109.979 14975.2 GPRESSURE: 554 -4295.66 47.5883 41.419 0.243755 -4467.45 15.8285 31.1577 47.6745 -4598.69 ENERGY: 554 166.1493 534.6075 1593.2290 23.1483 -232632.3867 16542.1289 34.0482 0.0000 0.0000 -213739.0755 0.0000 -213739.0755 -213739.0755 0.0000 14916.8217 -4453.9331 609237.9502 14916.8217 -4453.9331 LINE MINIMIZER BRACKET: DX 4.13775e-05 4.5975e-06 DU -0.092618 0.0394905 DUDX -2889.76 -147.302 157.372 PRESSURE: 555 14753 -33.2922 75.5163 -59.2662 15022.3 -83.9726 60.911 -109.978 14975.2 GPRESSURE: 555 -4295.66 47.5873 41.4166 0.242079 -4467.45 15.8289 31.158 47.6771 -4598.68 ENERGY: 555 166.1613 534.6179 1593.2297 23.1511 -232632.4386 16542.1412 34.0483 0.0000 0.0000 -213739.0891 0.0000 -213739.0891 -213739.0891 0.0000 14916.8321 -4453.9268 609237.9502 14916.8321 -4453.9268 LINE MINIMIZER BRACKET: DX 4.5975e-07 4.13775e-06 DU -0.0136735 0.053164 DUDX -147.302 -116.946 157.372 PRESSURE: 556 14753 -33.2913 75.5113 -59.2658 15022.3 -83.9705 60.9067 -109.975 14975.2 GPRESSURE: 556 -4295.65 47.5865 41.4108 0.243543 -4467.43 15.8333 31.1533 47.6816 -4598.65 ENERGY: 556 166.1721 534.6272 1593.2303 23.1536 -232632.4356 16542.1596 34.0484 0.0000 0.0000 -213739.0443 0.0000 -213739.0443 -213739.0443 0.0000 14916.8525 -4453.9100 609237.9502 14916.8525 -4453.9100 LINE MINIMIZER BRACKET: DX 4.5975e-07 4.13775e-07 DU -0.0136735 0.0447914 DUDX -147.302 -116.946 -89.462 PRESSURE: 557 14753 -33.2922 75.5162 -59.2663 15022.3 -83.9728 60.9111 -109.978 14975.2 GPRESSURE: 557 -4295.66 47.5874 41.4164 0.24195 -4467.45 15.8287 31.1581 47.6768 -4598.68 ENERGY: 557 166.1613 534.6179 1593.2297 23.1511 -232632.4385 16542.1412 34.0483 0.0000 0.0000 -213739.0890 0.0000 -213739.0890 -213739.0890 0.0000 14916.8322 -4453.9267 609237.9502 14916.8322 -4453.9267 LINE MINIMIZER REDUCING GRADIENT FROM 122322 TO 122.322 PRESSURE: 558 14790.3 -28.4583 78.5183 -54.696 15036.6 -95.5287 63.7758 -121.623 14994.8 GPRESSURE: 558 -4275.25 50.5856 41.6478 -0.0739979 -4469.49 0.29552 28.9642 32.9466 -4598.13 ENERGY: 558 162.8044 538.7328 1593.8032 22.3872 -232775.7590 16596.5440 34.1384 0.0000 0.0000 -213827.3489 0.0000 -213827.3489 -213827.3489 0.0000 14940.5633 -4447.6209 609237.9502 14940.5633 -4447.6209 PRESSURE: 559 14823 -24.4128 79.5409 -50.911 15050.1 -106.864 64.6615 -133.048 15009.7 GPRESSURE: 559 -4259.35 53.1492 40.0006 -1.17561 -4472.76 -14.9485 24.7255 18.4336 -4602.98 ENERGY: 559 196.6562 566.3012 1595.5049 24.6025 -232917.2917 16655.3411 34.3591 0.0000 0.0000 -213844.5267 0.0000 -213844.5267 -213844.5267 0.0000 14960.9020 -4445.0305 609237.9502 14960.9020 -4445.0305 PRESSURE: 560 14851.4 -21.2251 77.9958 -47.9866 15062.6 -118.106 62.9812 -144.381 15020.8 GPRESSURE: 560 -4247 56.3992 36.4119 0.508058 -4475.43 -29.193 19.7091 5.46144 -4610.96 TIMING: 560 CPU: 1.90377, 0.00312025/step Wall: 1.90377, 0.00312025/step, 0.0012481 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 266.8753 618.2451 1598.6329 30.1773 -233056.9710 16719.3379 34.7104 0.0000 0.0000 -213788.9922 0.0000 -213788.9922 -213788.9922 0.0000 14978.2990 -4444.4598 609237.9502 14978.2990 -4444.4598 LINE MINIMIZER BRACKET: DX 0.00100895 0.00100895 DU -17.1777 55.5344 DUDX -52760.1 17681.9 88976.3 PRESSURE: 561 14815.1 -25.3346 79.4541 -51.7672 15046.8 -103.995 64.61 -130.156 15006.2 GPRESSURE: 561 -4262.35 53.5596 40.9264 2.84915 -4469.64 -10.3155 27.6021 23.4471 -4600.22 ENERGY: 561 184.5597 556.8697 1594.9197 23.7149 -232881.4157 16639.9096 34.2905 0.0000 0.0000 -213847.1516 0.0000 -213847.1516 -213847.1516 0.0000 14956.0398 -4444.0668 609237.9502 14956.0398 -4444.0668 LINE MINIMIZER BRACKET: DX 0.000751941 0.000257009 DU -19.8027 2.62491 DUDX -52760.1 -413.604 17681.9 PRESSURE: 562 14815.9 -25.2325 79.4725 -51.671 15047.1 -104.29 64.626 -130.454 15006.6 GPRESSURE: 562 -4261.98 53.6257 40.8748 2.82044 -4469.75 -10.7118 27.4898 23.0707 -4600.36 ENERGY: 562 185.6635 557.7291 1594.9719 23.7911 -232885.0118 16641.4333 34.2970 0.0000 0.0000 -213847.1260 0.0000 -213847.1260 -213847.1260 0.0000 14956.5307 -4444.0301 609237.9502 14956.5307 -4444.0301 LINE MINIMIZER BRACKET: DX 0.000751941 2.57009e-05 DU -19.8027 0.025586 DUDX -52760.1 -413.604 1387.11 PRESSURE: 563 14815.2 -25.3236 79.4578 -51.7576 15046.8 -104.043 64.6143 -130.206 15006.3 GPRESSURE: 563 -4262.29 53.5614 40.917 2.84105 -4469.65 -10.3794 27.5885 23.3837 -4600.23 ENERGY: 563 184.7202 556.9948 1594.9273 23.7259 -232881.9060 16640.1356 34.2914 0.0000 0.0000 -213847.1108 0.0000 -213847.1108 -213847.1108 0.0000 14956.1202 -4444.0536 609237.9502 14956.1202 -4444.0536 LINE MINIMIZER BRACKET: DX 0.000751941 3.77182e-06 DU -19.8027 0.0407862 DUDX -52760.1 -413.604 -149.505 PRESSURE: 564 14815.1 -25.3347 79.4539 -51.7673 15046.8 -103.995 64.6098 -130.156 15006.2 GPRESSURE: 564 -4262.35 53.5596 40.9262 2.84912 -4469.64 -10.3157 27.6019 23.447 -4600.22 ENERGY: 564 184.5597 556.8697 1594.9197 23.7149 -232881.4154 16639.9096 34.2905 0.0000 0.0000 -213847.1514 0.0000 -213847.1514 -213847.1514 0.0000 14956.0397 -4444.0669 609237.9502 14956.0397 -4444.0669 LINE MINIMIZER REDUCING GRADIENT FROM 213616 TO 213.616 PRESSURE: 565 14864 -14.2166 85.4067 -40.9649 15071.3 -101.061 70.5068 -127.313 15055.1 GPRESSURE: 565 -4228.06 64.7358 47.6111 11.9092 -4463.93 -8.91832 30.4157 26.62 -4570.28 ENERGY: 565 176.6660 566.3953 1595.2251 24.7531 -233075.7097 16714.7223 34.4453 0.0000 0.0000 -213963.5026 0.0000 -213963.5026 -213963.5026 0.0000 14996.8274 -4420.7569 609237.9502 14996.8274 -4420.7569 PRESSURE: 566 14907.8 -1.75139 87.6854 -28.8167 15091.7 -98.5442 72.7262 -124.885 15092.5 GPRESSURE: 566 -4198.98 77.2875 50.1957 22.6685 -4462.91 -8.31425 29.102 28.8673 -4551.44 ENERGY: 566 266.9732 591.5110 1596.1897 29.7229 -233267.6065 16794.9562 34.7903 0.0000 0.0000 -213953.4632 0.0000 -213953.4632 -213953.4632 0.0000 15030.6626 -4404.4427 609237.9502 15030.6626 -4404.4427 LINE MINIMIZER BRACKET: DX 0.000842353 0.000842353 DU -116.351 10.0394 DUDX -213616 -63284.2 85615.2 PRESSURE: 567 14883.1 -9.13036 86.8144 -36.0129 15080.4 -99.9453 71.8898 -126.235 15072.3 GPRESSURE: 567 -4215.2 69.8612 49.194 16.2308 -4462.97 -8.56331 30.3655 27.6773 -4560.98 ENERGY: 567 202.6385 575.0840 1595.5742 26.4409 -233156.7669 16747.7997 34.5673 0.0000 0.0000 -213974.6624 0.0000 -213974.6624 -213974.6624 0.0000 15011.9008 -4413.0479 609237.9502 15011.9008 -4413.0479 LINE MINIMIZER BRACKET: DX 0.000354428 0.000487926 DU -11.1598 21.1992 DUDX -63284.2 -494.855 85615.2 PRESSURE: 568 14885.6 -8.42466 86.9587 -35.3248 15081.6 -99.7948 72.0301 -126.09 15074.5 GPRESSURE: 568 -4213.49 70.57 49.3578 16.8374 -4462.89 -8.52255 30.3034 27.8161 -4559.85 ENERGY: 568 207.5800 576.4963 1595.6295 26.7221 -233167.8689 16752.4370 34.5867 0.0000 0.0000 -213974.4173 0.0000 -213974.4173 -213974.4173 0.0000 15013.8911 -4412.0743 609237.9502 15013.8911 -4412.0743 LINE MINIMIZER BRACKET: DX 0.000354428 4.87926e-05 DU -11.1598 0.245089 DUDX -63284.2 -494.855 8132.74 PRESSURE: 569 14883.3 -9.05856 86.8359 -35.9416 15080.5 -99.9328 71.911 -126.223 15072.5 GPRESSURE: 569 -4215.03 69.9342 49.2185 16.2946 -4462.95 -8.56294 30.3666 27.6931 -4560.87 ENERGY: 569 203.1178 575.2228 1595.5796 26.4685 -233157.8854 16748.2654 34.5692 0.0000 0.0000 -213974.6621 0.0000 -213974.6621 -213974.6621 0.0000 15012.1017 -4412.9497 609237.9502 15012.1017 -4412.9497 LINE MINIMIZER BRACKET: DX 0.000354428 4.87926e-06 DU -11.1598 0.000260441 DUDX -63284.2 -494.855 367.829 LINE MINIMIZER REDUCING GRADIENT FROM 290677 TO 290.677 PRESSURE: 570 14920.8 -5.50092 78.1213 -32.7504 15130.5 -106.728 63.4709 -133.126 15114.9 GPRESSURE: 570 -4198.84 70.6939 36.7933 22.1692 -4432.46 -15.5578 18.4917 21.4591 -4539.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 175.2534 575.1125 1594.6016 27.3685 -233422.1433 16854.4576 34.7196 0.0000 0.0000 -214160.6302 0.0000 -214160.6302 -214160.6302 0.0000 15055.3990 -4390.3485 609237.9502 15055.3990 -4390.3485 PRESSURE: 571 14954.5 -1.96983 67.032 -29.5848 15180 -112.644 52.6559 -139.146 15154.3 GPRESSURE: 571 -4185.18 71.6292 21.5326 29.7228 -4404.18 -21.985 2.85158 16.1155 -4523.13 ENERGY: 571 185.6314 600.9971 1593.9250 32.3555 -233682.9894 16967.7531 35.0134 0.0000 0.0000 -214267.3138 0.0000 -214267.3138 -214267.3138 0.0000 15096.2534 -4370.8310 609237.9502 15096.2534 -4370.8310 PRESSURE: 572 14985.4 1.73239 53.2563 -26.2497 15230 -118.271 39.1528 -144.88 15191.1 GPRESSURE: 572 -4172.8 73.1653 3.21716 40.3735 -4377.34 -28.7703 -17.598 11.1634 -4510.07 ENERGY: 572 235.0542 651.0815 1593.7978 42.0920 -233940.2179 17089.9381 35.4512 0.0000 0.0000 -214292.8031 0.0000 -214292.8031 -214292.8031 0.0000 15135.4748 -4353.4034 609237.9502 15135.4748 -4353.4034 PRESSURE: 573 15015 6.29089 36.0288 -22.0575 15281.9 -124.527 22.1977 -151.24 15226.4 GPRESSURE: 573 -4159.14 76.1189 -19.2709 57.2925 -4350.74 -37.4942 -45.4346 6.00518 -4498.78 ENERGY: 573 324.9232 722.4542 1594.6618 58.2501 -234193.6092 17224.0116 36.0333 0.0000 0.0000 -214233.2751 0.0000 -214233.2751 -214233.2751 0.0000 15174.4192 -4336.2186 609237.9502 15174.4192 -4336.2186 LINE MINIMIZER BRACKET: DX 0.000774893 0.000774893 DU -25.4892 59.528 DUDX -85426.8 22177.1 136896 PRESSURE: 574 14979.4 0.894383 56.2631 -27.0132 15219.6 -116.967 42.1064 -143.556 15183.7 GPRESSURE: 574 -4175.44 72.8126 7.20485 37.5579 -4382.66 -27.1356 -12.8055 12.2126 -4512.58 ENERGY: 574 221.8749 638.8460 1593.7546 39.6874 -233888.6947 17064.2943 35.3515 0.0000 0.0000 -214294.8860 0.0000 -214294.8860 -214294.8860 0.0000 15127.5741 -4356.8923 609237.9502 15127.5741 -4356.8923 LINE MINIMIZER BRACKET: DX 0.000618869 0.000156025 DU -27.5722 2.08294 DUDX -85426.8 -258.608 22177.1 LINE MINIMIZER REDUCING GRADIENT FROM 542578 TO 542.578 PRESSURE: 575 15040.2 4.78016 61.8875 -23.1419 15260.3 -114.106 48.0594 -140.915 15240.5 GPRESSURE: 575 -4132.25 75.4378 19.7634 39.5955 -4361.94 -24.0896 -6.38277 16.5919 -4474.35 ENERGY: 575 189.8640 615.2789 1591.8484 29.3946 -234143.0943 17171.7235 35.4613 0.0000 0.0000 -214509.5236 0.0000 -214509.5236 -214509.5236 0.0000 15180.3333 -4322.8443 609237.9502 15180.3333 -4322.8443 PRESSURE: 576 15094 11.7137 61.7761 -16.2183 15301.2 -110.426 48.2741 -137.456 15293.6 GPRESSURE: 576 -4095.12 80.4167 25.9069 47.1737 -4342.37 -21.1327 -8.69773 22.0964 -4440.41 ENERGY: 576 220.8463 610.0671 1592.3733 26.5711 -234394.8713 17287.4474 35.7413 0.0000 0.0000 -214621.8248 0.0000 -214621.8248 -214621.8248 0.0000 15229.5960 -4292.6314 609237.9502 15229.5960 -4292.6314 PRESSURE: 577 15142.2 21.5659 54.7524 -6.37544 15343.9 -107.236 41.5754 -134.489 15343.3 GPRESSURE: 577 -4060.53 87.4644 23.6796 62.8198 -4323.2 -20.1 -23.1753 28.173 -4410.43 ENERGY: 577 314.4429 622.2875 1594.4888 27.7184 -234643.8793 17413.7899 36.1919 0.0000 0.0000 -214634.9600 0.0000 -214634.9600 -214634.9600 0.0000 15276.4724 -4264.7175 609237.9502 15276.4724 -4264.7175 PRESSURE: 578 15186.7 34.477 39.2452 6.53017 15390.5 -106.132 26.394 -133.606 15390.6 GPRESSURE: 578 -4023.91 96.6041 10.2499 91.0526 -4303.3 -23.8324 -54.5598 34.0599 -4382.72 ENERGY: 578 468.1533 650.8724 1597.6245 31.0005 -234889.9027 17554.1862 36.8133 0.0000 0.0000 -214551.2525 0.0000 -214551.2525 -214551.2525 0.0000 15322.5825 -4236.6422 609237.9502 15322.5825 -4236.6422 LINE MINIMIZER BRACKET: DX 0.000492245 0.000492245 DU -13.1351 83.7074 DUDX -124905 76585.2 275620 PRESSURE: 579 15124.9 17.5349 58.3152 -10.4024 15327.7 -108.22 45.0193 -135.391 15325.2 GPRESSURE: 579 -4073.42 84.6119 25.6924 55.6945 -4330.3 -20.0099 -15.932 25.9158 -4421.23 ENERGY: 579 272.5044 615.6986 1593.5526 26.9648 -234551.8236 17365.4175 36.0051 0.0000 0.0000 -214641.6807 0.0000 -214641.6807 -214641.6807 0.0000 15259.2443 -4274.9844 609237.9502 15259.2443 -4274.9844 LINE MINIMIZER BRACKET: DX 0.000309719 0.000182526 DU -19.8558 6.72072 DUDX -124905 1821.8 76585.2 PRESSURE: 580 15121.9 16.8988 58.8081 -11.0392 15325 -108.432 45.4917 -135.587 15322.1 GPRESSURE: 580 -4076.97 84.7296 30.6396 56.3501 -4332.55 -17.6658 -8.54312 31.3089 -4430.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 266.2307 614.8269 1593.4110 26.8713 -234536.2145 17357.4072 35.9757 0.0000 0.0000 -214641.4917 0.0000 -214641.4917 -214641.4917 0.0000 15256.3062 -4279.9767 609237.9502 15256.3062 -4279.9767 LINE MINIMIZER BRACKET: DX 3.09719e-05 0.000182526 DU -0.188976 6.72072 DUDX -10834.8 1821.8 76585.2 PRESSURE: 581 15124.5 17.4597 58.3755 -10.4777 15327.4 -108.244 45.0773 -135.412 15324.8 GPRESSURE: 581 -4075.06 85.1305 30.4714 57.2585 -4331.48 -17.6061 -9.41024 31.6649 -4428.77 ENERGY: 581 271.7707 615.5948 1593.5361 26.9535 -234550.0628 17364.4959 36.0017 0.0000 0.0000 -214641.7100 0.0000 -214641.7100 -214641.7100 0.0000 15258.9005 -4278.4372 609237.9502 15258.9005 -4278.4372 LINE MINIMIZER BRACKET: DX 2.74112e-05 3.56066e-06 DU -0.218349 0.0293738 DUDX -10834.8 366.816 1821.8 LINE MINIMIZER REDUCING GRADIENT FROM 586278 TO 586.278 PRESSURE: 582 15160.5 8.86917 56.0236 -18.7303 15372.7 -108.827 43.1276 -136.306 15360.3 GPRESSURE: 582 -4068.56 78.597 28.0622 41.7214 -4305.21 -15.2049 -1.1867 30.5722 -4414.25 ENERGY: 582 223.3557 599.4077 1594.2661 28.9286 -234790.5508 17461.2312 36.1685 0.0000 0.0000 -214847.1930 0.0000 -214847.1930 -214847.1930 0.0000 15297.8236 -4262.6771 609237.9502 15297.8236 -4262.6771 PRESSURE: 583 15196 -2.24062 50.2486 -29.5002 15416.5 -114.595 37.7549 -142.389 15391.2 GPRESSURE: 583 -4061.26 69.6597 21.4874 25.4031 -4280.96 -18.6112 1.9027 24.088 -4404.42 ENERGY: 583 229.2932 598.2558 1595.7398 35.8989 -235028.5557 17566.3605 36.4847 0.0000 0.0000 -214966.5229 0.0000 -214966.5229 -214966.5229 0.0000 15334.5456 -4248.8840 609237.9502 15334.5456 -4248.8840 PRESSURE: 584 15231.2 -16.1359 41.4985 -43.0551 15459 -124.732 29.4097 -152.84 15418.3 GPRESSURE: 584 -4053.01 58.0836 11.4263 7.63303 -4258.49 -26.898 0.820025 12.9939 -4398.27 ENERGY: 584 292.4187 611.0852 1597.8022 49.1462 -235263.7377 17680.9225 36.9502 0.0000 0.0000 -214995.4127 0.0000 -214995.4127 -214995.4127 0.0000 15369.4965 -4236.5880 609237.9502 15369.4965 -4236.5880 PRESSURE: 585 15266.6 -33.0527 30.3878 -59.63 15500.8 -138.225 18.7035 -166.645 15443 GPRESSURE: 585 -4043.31 43.6429 -1.34529 -12.1628 -4237.07 -38.9385 -3.45824 -1.70906 -4394.54 ENERGY: 585 414.6851 636.9747 1600.5745 70.6039 -235496.1442 17806.9002 37.5653 0.0000 0.0000 -214928.8406 0.0000 -214928.8406 -214928.8406 0.0000 15403.4544 -4224.9742 609237.9502 15403.4544 -4224.9742 LINE MINIMIZER BRACKET: DX 0.000421814 0.000421814 DU -28.8898 66.5721 DUDX -175552 45525.6 281399 PRESSURE: 586 15224.2 -13.1104 43.4249 -40.0974 15450.6 -122.423 31.2545 -150.469 15413.1 GPRESSURE: 586 -4054.71 60.6394 13.6905 11.3877 -4262.85 -24.9452 1.25148 15.5238 -4399.24 ENERGY: 586 275.1500 607.4120 1597.3270 45.9115 -235217.0035 17657.2549 36.8455 0.0000 0.0000 -214997.1025 0.0000 -214997.1025 -214997.1025 0.0000 15362.6442 -4238.9352 609237.9502 15362.6442 -4238.9352 LINE MINIMIZER BRACKET: DX 0.0003376 8.42139e-05 DU -30.5796 1.68981 DUDX -175552 229.207 45525.6 LINE MINIMIZER REDUCING GRADIENT FROM 688075 TO 688.075 PRESSURE: 587 15280.4 -20.3016 44.7556 -46.7878 15501.4 -115.833 32.819 -144.22 15482.3 GPRESSURE: 587 -4022.1 54.9484 16.1774 3.11192 -4231.59 -15.5513 12.1939 18.8647 -4351.3 ENERGY: 587 236.8179 596.4837 1596.8485 36.0734 -235460.0026 17752.3800 36.9612 0.0000 0.0000 -215204.4379 0.0000 -215204.4379 -215204.4379 0.0000 15421.3908 -4201.6630 609237.9502 15421.3908 -4201.6630 PRESSURE: 588 15338.9 -26.4123 45.797 -52.3988 15555.3 -110.552 34.0954 -139.278 15549.6 GPRESSURE: 588 -3985.34 50.4965 18.37 -2.18298 -4198.1 -8.28391 21.7249 20.8309 -4306.2 ENERGY: 588 236.1184 597.0759 1597.0828 34.6055 -235700.2621 17860.4489 37.1961 0.0000 0.0000 -215337.7344 0.0000 -215337.7344 -215337.7344 0.0000 15481.3013 -4163.2096 609237.9502 15481.3013 -4163.2096 PRESSURE: 589 15399.4 -32.2057 46.5221 -57.6896 15612.2 -107.257 35.0599 -136.326 15613.7 GPRESSURE: 589 -3945.39 46.7391 20.7699 -5.91351 -4162.21 -3.50491 30.7488 20.6502 -4264.54 ENERGY: 589 271.5362 608.9379 1598.9558 39.6217 -235937.7251 17980.0074 37.5503 0.0000 0.0000 -215401.1158 0.0000 -215401.1158 -215401.1158 0.0000 15541.7489 -4124.0465 609237.9502 15541.7489 -4124.0465 PRESSURE: 590 15462.4 -38.4885 46.0258 -63.4691 15672.3 -106.166 34.8054 -135.577 15674.2 GPRESSURE: 590 -3902.27 42.9463 22.8342 -9.36431 -4123.1 -1.09843 38.849 18.1883 -4225.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 340.9932 631.5187 1601.7158 49.9347 -236172.1759 18111.3373 38.0235 0.0000 0.0000 -215398.6528 0.0000 -215398.6528 -215398.6528 0.0000 15602.9781 -4083.6021 609237.9502 15602.9781 -4083.6021 LINE MINIMIZER BRACKET: DX 0.000357966 0.000357966 DU -63.3814 2.46298 DUDX -270779 -81973.7 94276.9 PRESSURE: 591 15428.1 -34.9935 46.4925 -60.2464 15639.5 -106.414 35.1415 -135.642 15642 GPRESSURE: 591 -3925.92 45.0416 21.8122 -7.46064 -4144.61 -2.05034 34.6112 19.872 -4246.21 ENERGY: 591 299.4831 617.9746 1600.1743 43.7558 -236046.2508 18039.0518 37.7538 0.0000 0.0000 -215408.0574 0.0000 -215408.0574 -215408.0574 0.0000 15569.8583 -4105.5806 609237.9502 15569.8583 -4105.5806 LINE MINIMIZER BRACKET: DX 0.000165124 0.000192843 DU -6.94161 9.40459 DUDX -81973.7 564.417 94276.9 LINE MINIMIZER REDUCING GRADIENT FROM 589079 TO 589.079 PRESSURE: 592 15519.2 -41.0757 46.814 -65.7317 15708.2 -113.317 35.6883 -142.903 15698.5 GPRESSURE: 592 -3856.58 43.6127 24.5152 -9.1074 -4097.08 -15.6574 35.7629 6.41959 -4213.95 ENERGY: 592 225.0586 607.4607 1599.8777 37.1757 -236317.1632 18174.7095 37.7709 0.0000 0.0000 -215635.1100 0.0000 -215635.1100 -215635.1100 0.0000 15641.9755 -4055.8695 609237.9502 15641.9755 -4055.8695 PRESSURE: 593 15607.2 -45.6885 42.1358 -69.7445 15775 -119.936 31.2303 -149.884 15754 GPRESSURE: 593 -3789.76 43.267 21.4947 -9.06504 -4051.42 -28.0668 31.1478 -6.4343 -4185.08 ENERGY: 593 206.8966 616.3649 1599.9688 37.3406 -236583.5129 18321.3825 37.9693 0.0000 0.0000 -215763.5903 0.0000 -215763.5903 -215763.5903 0.0000 15712.0494 -4008.7518 609237.9502 15712.0494 -4008.7518 PRESSURE: 594 15693.3 -49.4949 32.2482 -72.9419 15840.7 -126.098 21.5606 -156.413 15808.9 GPRESSURE: 594 -3724.26 43.8749 12.2045 -7.9289 -4007.1 -38.5916 20.6193 -18.211 -4158.16 ENERGY: 594 243.7027 644.4051 1600.6045 43.6387 -236844.9879 18480.6871 38.3482 0.0000 0.0000 -215793.6016 0.0000 -215793.6016 -215793.6016 0.0000 15780.9515 -3963.1730 609237.9502 15780.9515 -3963.1730 PRESSURE: 595 15780.5 -53.5944 16.2581 -76.4298 15906.1 -131.368 5.78672 -162.049 15863.6 GPRESSURE: 595 -3657.65 44.7841 -4.18079 -6.7999 -3963.44 -46.9753 3.41388 -28.5537 -4131.46 ENERGY: 595 333.6727 691.4280 1602.0005 55.9894 -237101.3563 18655.3908 38.9064 0.0000 0.0000 -215723.9685 0.0000 -215723.9685 -215723.9685 0.0000 15850.0472 -3917.5165 609237.9502 15850.0472 -3917.5165 LINE MINIMIZER BRACKET: DX 0.000469149 0.000469149 DU -30.0113 69.6332 DUDX -165627 45710.6 260309 PRESSURE: 596 15675.4 -48.8308 34.7187 -72.4021 15827.1 -124.89 23.9903 -155.129 15797.4 GPRESSURE: 596 -3737.96 43.647 14.6184 -8.27635 -4016.22 -36.4978 23.3082 -15.9348 -4163.63 ENERGY: 596 231.5437 636.6329 1600.4199 41.8461 -236790.8932 18446.3356 38.2548 0.0000 0.0000 -215795.8601 0.0000 -215795.8601 -215795.8601 0.0000 15766.6559 -3972.6032 609237.9502 15766.6559 -3972.6032 LINE MINIMIZER BRACKET: DX 0.000371387 9.77618e-05 DU -32.2698 2.25849 DUDX -165627 978.254 45710.6 PRESSURE: 597 15668.6 -48.538 35.6174 -72.159 15822 -124.409 24.8701 -154.62 15793.1 GPRESSURE: 597 -3743.14 43.5859 15.4853 -8.38081 -4019.7 -35.6889 24.2672 -15.0171 -4165.74 ENERGY: 597 227.5544 634.0379 1600.3570 41.2283 -236770.2943 18433.4561 38.2212 0.0000 0.0000 -215795.4393 0.0000 -215795.4393 -215795.4393 0.0000 15761.2159 -3976.1935 609237.9502 15761.2159 -3976.1935 LINE MINIMIZER BRACKET: DX 3.71387e-05 9.77618e-05 DU -0.420862 2.25849 DUDX -15799.9 978.254 45710.6 PRESSURE: 598 15674.7 -48.814 34.8165 -72.3904 15826.6 -124.834 24.0846 -155.07 15797 GPRESSURE: 598 -3738.47 43.626 14.7113 -8.2997 -4016.56 -36.4095 23.4102 -15.8365 -4163.83 ENERGY: 598 231.1295 636.3668 1600.4134 41.7827 -236788.8209 18445.0509 38.2514 0.0000 0.0000 -215795.8261 0.0000 -215795.8261 -215795.8261 0.0000 15766.1206 -3972.9534 609237.9502 15766.1206 -3972.9534 LINE MINIMIZER BRACKET: DX 3.71387e-06 9.77618e-05 DU -0.0339894 2.25849 DUDX -701.829 978.254 45710.6 PRESSURE: 599 15675.3 -48.8342 34.7287 -72.4051 15827.1 -124.874 23.9987 -155.113 15797.4 GPRESSURE: 599 -3738.01 43.6369 14.6278 -8.28013 -4016.26 -36.4779 23.3178 -15.9115 -4163.65 ENERGY: 599 231.5020 636.6051 1600.4193 41.8398 -236790.7087 18446.2072 38.2544 0.0000 0.0000 -215795.8809 0.0000 -215795.8809 -215795.8809 0.0000 15766.5986 -3972.6411 609237.9502 15766.5986 -3972.6411 LINE MINIMIZER BRACKET: DX 3.34249e-06 3.71387e-07 DU -0.0547301 0.0207407 DUDX -701.829 809.072 978.254 PRESSURE: 600 15675.3 -48.8325 34.7363 -72.4045 15827 -124.872 24.0065 -155.111 15797.3 GPRESSURE: 600 -3746.12 52.2278 8.74467 -6.12583 -4025.64 -37.5106 24.7782 -10.4903 -4167.43 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0031181 s/step 0.0180446 days/ns 213.492 MB memory TIMING: 600 CPU: 2.02878, 0.00312532/step Wall: 2.02878, 0.00312532/step, 0.0012154 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 231.4647 636.5813 1600.4187 41.8341 -236790.5422 18446.0867 38.2541 0.0000 0.0000 -215795.9027 0.0000 -215795.9027 -215795.9027 0.0000 15766.5466 -3979.7309 609237.9502 15766.5466 -3979.7309 LINE MINIMIZER BRACKET: DX 3.00824e-06 3.34249e-07 DU -0.0765914 0.0218613 DUDX -701.829 657.119 809.072 PRESSURE: 601 15675.2 -48.8268 34.7518 -72.3999 15827 -124.864 24.0226 -155.103 15797.3 GPRESSURE: 601 -3746.16 52.2291 8.75708 -6.125 -4025.67 -37.5006 24.7964 -10.4779 -4167.44 ENERGY: 601 231.4310 636.5598 1600.4181 41.8289 -236790.3520 18445.9829 38.2539 0.0000 0.0000 -215795.8774 0.0000 -215795.8774 -215795.8774 0.0000 15766.5053 -3979.7565 609237.9502 15766.5053 -3979.7565 LINE MINIMIZER BRACKET: DX 3.00824e-07 3.34249e-07 DU -0.0253239 0.0218613 DUDX 521.176 657.119 809.072 PRESSURE: 602 15675.3 -48.8326 34.7361 -72.4045 15827 -124.872 24.0064 -155.112 15797.3 GPRESSURE: 602 -3746.12 52.2277 8.74435 -6.12583 -4025.64 -37.511 24.7781 -10.4905 -4167.43 ENERGY: 602 231.4647 636.5813 1600.4187 41.8341 -236790.5425 18446.0868 38.2541 0.0000 0.0000 -215795.9029 0.0000 -215795.9029 -215795.9029 0.0000 15766.5463 -3979.7312 609237.9502 15766.5463 -3979.7312 LINE MINIMIZER REDUCING GRADIENT FROM 538803 TO 538.803 PRESSURE: 603 15739.1 -56.4435 45.1745 -79.0091 15886.3 -113.515 34.5606 -144.284 15876.9 GPRESSURE: 603 -3704.08 42.1482 20.254 -16.0893 -3984.05 -30.0657 37.809 3.02838 -4110.85 ENERGY: 603 186.6053 613.9817 1599.1513 40.2340 -237034.0648 18560.8421 38.3412 0.0000 0.0000 -215994.9093 0.0000 -215994.9093 -215994.9093 0.0000 15834.1051 -3932.9939 609237.9502 15834.1051 -3932.9939 PRESSURE: 604 15797.7 -67.7226 53.8129 -89.2796 15945.8 -103.955 43.3121 -135.253 15955.8 GPRESSURE: 604 -3667.66 28.8721 29.506 -29.6361 -3942.43 -24.243 49.1049 14.5758 -4053.91 ENERGY: 604 199.8014 608.8522 1599.3570 46.0931 -237272.7508 18686.7373 38.5931 0.0000 0.0000 -216093.3166 0.0000 -216093.3166 -216093.3166 0.0000 15899.7814 -3888.0037 609237.9502 15899.7814 -3888.0037 PRESSURE: 605 15851.2 -82.177 60.2839 -102.72 16005.2 -96.0329 49.8929 -127.861 16033.7 GPRESSURE: 605 -3636.59 12.9165 36.2355 -46.196 -3901.21 -20.1537 58.2325 24.1322 -3997 ENERGY: 605 269.2273 622.1356 1600.9232 58.3631 -237506.3612 18823.1469 39.0095 0.0000 0.0000 -216093.5557 0.0000 -216093.5557 -216093.5557 0.0000 15963.3623 -3844.9360 609237.9502 15963.3623 -3844.9360 PRESSURE: 606 15900.3 -99.5169 64.1928 -119.047 16064.4 -89.6139 53.9122 -121.973 16110.2 GPRESSURE: 606 -3610.02 -5.42297 40.1427 -65.3985 -3860.27 -17.8358 64.7454 31.7056 -3940.41 ENERGY: 606 391.7188 654.7498 1603.8801 76.3429 -237734.6070 18969.9655 39.5896 0.0000 0.0000 -215998.3604 0.0000 -215998.3604 -215998.3604 0.0000 16024.9746 -3803.5644 609237.9502 16024.9746 -3803.5644 LINE MINIMIZER BRACKET: DX 0.000464273 0.000464273 DU -0.23904 95.1953 DUDX -105308 102225 301591 PRESSURE: 607 15825.2 -74.6364 57.3313 -95.685 15975.8 -99.7375 46.8879 -131.304 15995.1 GPRESSURE: 607 -3651.42 21.1204 33.2232 -37.6081 -3921.58 -21.9157 53.9627 19.556 -4025.27 ENERGY: 607 227.7800 613.0431 1599.9781 51.5071 -237390.7303 18753.9930 38.7817 0.0000 0.0000 -216105.6472 0.0000 -216105.6472 -216105.6472 0.0000 15932.0266 -3866.0886 609237.9502 15932.0266 -3866.0886 LINE MINIMIZER BRACKET: DX 0.0002333 0.000230973 DU -12.3306 12.0916 DUDX -105308 -372.414 102225 LINE MINIMIZER REDUCING GRADIENT FROM 457185 TO 457.185 PRESSURE: 608 15888.7 -70.1653 43.4894 -90.0261 16053.3 -93.7803 33.1676 -125.981 16044.5 GPRESSURE: 608 -3607.31 24.2701 17.5883 -32.5089 -3862.81 -14.2002 39.8082 27.4315 -3997.24 ENERGY: 608 186.2667 590.0041 1599.2628 49.9156 -237606.6263 18857.6712 38.9561 0.0000 0.0000 -216284.5498 0.0000 -216284.5498 -216284.5498 0.0000 15995.4887 -3822.4559 609237.9502 15995.4887 -3822.4559 PRESSURE: 609 15951.3 -69.2379 27.9944 -87.9152 16130.3 -90.9664 17.7944 -123.803 16089.3 GPRESSURE: 609 -3563.63 24.5595 -0.414472 -30.3692 -3804.86 -9.67253 23.9073 31.7889 -3973.94 ENERGY: 609 201.0733 586.5665 1599.2702 51.1014 -237817.5010 18969.9340 39.2534 0.0000 0.0000 -216370.3022 0.0000 -216370.3022 -216370.3022 0.0000 16056.9597 -3780.8059 609237.9502 16056.9597 -3780.8059 PRESSURE: 610 16013.2 -71.2741 11.0894 -88.7669 16206.3 -91.1176 1.00892 -124.591 16129.5 GPRESSURE: 610 -3520.11 22.1329 -20.5305 -30.9489 -3747.93 -8.30872 6.43396 32.7447 -3955.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 272.1127 602.7522 1600.0224 56.3301 -238023.0799 19090.4958 39.6729 0.0000 0.0000 -216361.6939 0.0000 -216361.6939 -216361.6939 0.0000 16116.3390 -3741.0608 609237.9502 16116.3390 -3741.0608 LINE MINIMIZER BRACKET: DX 0.000492197 0.000492197 DU -85.7524 8.60829 DUDX -269587 -80246.1 110665 PRESSURE: 611 15976.8 -69.7417 21.2162 -87.9335 16161.6 -90.6523 11.0653 -123.753 16106.4 GPRESSURE: 611 -3545.76 23.8744 -8.4368 -30.2916 -3781.35 -8.70798 16.9154 32.6005 -3965.67 ENERGY: 611 223.4364 590.8716 1599.4976 52.6600 -237902.4818 19018.4252 39.4107 0.0000 0.0000 -216378.1802 0.0000 -216378.1802 -216378.1802 0.0000 16081.6033 -3764.2566 609237.9502 16081.6033 -3764.2566 LINE MINIMIZER BRACKET: DX 0.00020206 0.000290137 DU -7.87805 16.4863 DUDX -80246.1 -2186.06 110665 PRESSURE: 612 15980.4 -69.8587 20.221 -87.9794 16166.1 -90.6581 10.0765 -123.794 16108.8 GPRESSURE: 612 -3543.18 23.7356 -9.61721 -30.3187 -3777.99 -8.61932 15.8881 32.6666 -3964.55 ENERGY: 612 227.4266 591.7553 1599.5402 52.9452 -237914.6308 19025.5070 39.4350 0.0000 0.0000 -216378.0215 0.0000 -216378.0215 -216378.0215 0.0000 16085.1090 -3761.9083 609237.9502 16085.1090 -3761.9083 LINE MINIMIZER BRACKET: DX 0.00020206 2.90137e-05 DU -7.87805 0.158683 DUDX -80246.1 -2186.06 9061.68 PRESSURE: 613 15977.3 -69.7622 21.0639 -87.9423 16162.3 -90.6472 10.9138 -123.754 16106.7 GPRESSURE: 613 -3545.39 23.8503 -8.61593 -30.2971 -3780.87 -8.68906 16.7578 32.6143 -3965.51 ENERGY: 613 223.9941 590.9937 1599.5036 52.6998 -237904.2438 19019.4298 39.4142 0.0000 0.0000 -216378.2087 0.0000 -216378.2087 -216378.2087 0.0000 16082.0979 -3763.9258 609237.9502 16082.0979 -3763.9258 LINE MINIMIZER BRACKET: DX 4.1426e-06 2.48711e-05 DU -0.0284694 0.187152 DUDX -2186.06 -580.004 9061.68 PRESSURE: 614 15977.6 -69.7765 20.9878 -87.9505 16162.6 -90.6525 10.8379 -123.76 16106.9 GPRESSURE: 614 -3545.17 23.8353 -8.70446 -30.302 -3780.59 -8.68589 16.6791 32.6185 -3965.42 ENERGY: 614 224.3309 591.0676 1599.5072 52.7238 -237905.3080 19020.0394 39.4163 0.0000 0.0000 -216378.2230 0.0000 -216378.2230 -216378.2230 0.0000 16082.3966 -3763.7279 609237.9502 16082.3966 -3763.7279 LINE MINIMIZER BRACKET: DX 2.48711e-06 2.2384e-05 DU -0.0142816 0.201434 DUDX -580.004 383.803 9061.68 LINE MINIMIZER REDUCING GRADIENT FROM 518942 TO 518.942 PRESSURE: 615 16039.4 -71.9059 20.6156 -88.6621 16225.5 -83.3654 10.455 -117.234 16187.2 GPRESSURE: 615 -3501.32 17.9229 -3.28817 -33.6776 -3744.37 0.923185 17.1948 35.2363 -3908.67 ENERGY: 615 177.8500 567.5623 1597.8372 40.5810 -238142.3802 19140.5787 39.6205 0.0000 0.0000 -216578.3505 0.0000 -216578.3505 -216578.3505 0.0000 16150.6759 -3718.1192 609237.9502 16150.6759 -3718.1192 PRESSURE: 616 16100.2 -75.2942 18.0272 -90.6322 16287.2 -77.1643 7.85859 -111.796 16263.8 GPRESSURE: 616 -3457.36 11.555 -0.696296 -38.5272 -3708.76 10.5711 14.6952 37.4254 -3857.07 ENERGY: 616 186.4449 566.6776 1597.2671 33.5022 -238371.8911 19271.9366 39.9975 0.0000 0.0000 -216676.0652 0.0000 -216676.0652 -216676.0652 0.0000 16217.0582 -3674.3942 609237.9502 16217.0582 -3674.3942 PRESSURE: 617 16159.7 -79.6915 13.0707 -93.6061 16347.8 -71.4773 2.8933 -106.871 16337.1 GPRESSURE: 617 -3413.71 4.88516 -1.40249 -44.9498 -3673.05 20.2993 8.74097 39.4789 -3810.04 ENERGY: 617 251.9441 587.5869 1597.7816 30.6645 -238593.5001 19414.0786 40.5466 0.0000 0.0000 -216670.8978 0.0000 -216670.8978 -216670.8978 0.0000 16281.5275 -3632.2647 609237.9502 16281.5275 -3632.2647 LINE MINIMIZER BRACKET: DX 0.000483837 0.000483837 DU -97.7146 5.16743 DUDX -310125 -99809.6 110122 PRESSURE: 618 16127.2 -77.1553 16.103 -91.8502 16314.7 -74.5486 5.92968 -109.523 16297.3 GPRESSURE: 618 -3437.6 8.57383 -0.598044 -41.2061 -3692.68 14.9693 12.4925 38.3873 -3835.28 ENERGY: 618 208.8724 573.4695 1597.4053 31.7575 -238472.9935 19334.7873 40.2241 0.0000 0.0000 -216686.4775 0.0000 -216686.4775 -216686.4775 0.0000 16246.4025 -3655.1862 609237.9502 16246.4025 -3655.1862 LINE MINIMIZER BRACKET: DX 0.000218534 0.000265303 DU -10.4123 15.5798 DUDX -99809.6 -5031.48 110122 PRESSURE: 619 16130.5 -77.3932 15.847 -92.0088 16318 -74.2352 5.6736 -109.254 16301.4 GPRESSURE: 619 -3435.19 8.20918 -0.6146 -41.5539 -3690.73 15.5028 12.1825 38.4975 -3832.69 ENERGY: 619 212.3951 574.5907 1597.4331 31.5978 -238485.1285 19342.5666 40.2540 0.0000 0.0000 -216686.2912 0.0000 -216686.2912 -216686.2912 0.0000 16249.9434 -3652.8709 609237.9502 16249.9434 -3652.8709 LINE MINIMIZER BRACKET: DX 0.000218534 2.65303e-05 DU -10.4123 0.186337 DUDX -99809.6 -5031.48 6485.38 PRESSURE: 620 16127.9 -77.2104 16.0549 -91.8875 16315.4 -74.4812 5.8805 -109.464 16298.2 GPRESSURE: 620 -3438.78 8.71676 4.84296 -42.0675 -3691.21 21.3103 12.6564 43.6555 -3836.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 209.5931 573.6981 1597.4110 31.7233 -238475.5126 19336.4078 40.2303 0.0000 0.0000 -216686.4490 0.0000 -216686.4490 -216686.4490 0.0000 16247.1431 -3655.5153 609237.9502 16247.1431 -3655.5153 LINE MINIMIZER BRACKET: DX 0.000218534 5.53653e-06 DU -10.4123 0.0284782 DUDX -99809.6 -5031.48 -2628.28 PRESSURE: 621 16127.2 -77.1561 16.1031 -91.8502 16314.7 -74.5475 5.92966 -109.525 16297.3 GPRESSURE: 621 -3439.28 8.79932 4.84377 -41.9866 -3691.63 21.197 12.7158 43.6284 -3837.09 ENERGY: 621 208.8723 573.4695 1597.4054 31.7576 -238472.9922 19334.7875 40.2241 0.0000 0.0000 -216686.4760 0.0000 -216686.4760 -216686.4760 0.0000 16246.4032 -3655.9988 609237.9502 16246.4032 -3655.9988 LINE MINIMIZER REDUCING GRADIENT FROM 331149 TO 331.149 PRESSURE: 622 16159.8 -92.8844 11.5533 -106.665 16362.5 -81.7917 1.04432 -117.217 16360.1 GPRESSURE: 622 -3422.98 -8.13727 2.85189 -61.6198 -3655.32 14.0496 13.6748 36.5511 -3774.84 ENERGY: 622 173.1980 558.8440 1593.7327 25.3892 -238680.2299 19445.1949 40.3492 0.0000 0.0000 -216843.5219 0.0000 -216843.5219 -216843.5219 0.0000 16294.1176 -3617.7132 609237.9502 16294.1176 -3617.7132 PRESSURE: 623 16189.4 -104.319 7.93954 -117.184 16403.4 -83.6542 -2.90138 -119.53 16414.1 GPRESSURE: 623 -3413.15 -20.8637 -0.387923 -76.5686 -3627.33 12.3704 13.5003 35.627 -3721.12 ENERGY: 623 222.3495 574.3619 1591.5320 27.8698 -238880.3318 19565.1067 40.6585 0.0000 0.0000 -216858.4533 0.0000 -216858.4533 -216858.4533 0.0000 16335.6504 -3587.1981 609237.9502 16335.6504 -3587.1981 PRESSURE: 624 16215.3 -111.628 4.76348 -123.575 16440 -78.5408 -6.40981 -114.866 16458.8 GPRESSURE: 624 -3410.09 -29.501 -4.7405 -86.8628 -3603.91 16.8904 12.3092 41.8374 -3677.31 ENERGY: 624 354.8621 620.5872 1591.3333 37.3034 -239073.1459 19695.1322 41.1524 0.0000 0.0000 -216732.7754 0.0000 -216732.7754 -216732.7754 0.0000 16371.3397 -3563.7711 609237.9502 16371.3397 -3563.7711 LINE MINIMIZER BRACKET: DX 0.000691199 0.000691199 DU -14.9314 125.678 DUDX -124217 80803 285401 PRESSURE: 625 16178.1 -100.263 9.26432 -113.487 16387.8 -83.7292 -1.44516 -119.427 16394 GPRESSURE: 625 -3416.12 -16.3609 0.927949 -71.0557 -3637.63 12.282 13.7564 35.217 -3741.43 ENERGY: 625 192.8820 564.4412 1592.3388 25.9900 -238802.2586 19516.5375 40.5145 0.0000 0.0000 -216869.5546 0.0000 -216869.5546 -216869.5546 0.0000 16319.9619 -3598.3948 609237.9502 16319.9619 -3598.3948 LINE MINIMIZER BRACKET: DX 0.000418503 0.000272696 DU -26.0327 11.1012 DUDX -124217 -813.763 80803 PRESSURE: 626 16179.3 -100.695 9.12261 -113.884 16389.4 -83.783 -1.60013 -119.498 16396 GPRESSURE: 626 -3415.76 -16.8427 0.791404 -71.6235 -3636.55 12.237 13.7376 35.2012 -3739.36 ENERGY: 626 195.2350 565.1898 1592.2529 26.1277 -238810.1236 19521.3266 40.5276 0.0000 0.0000 -216869.4640 0.0000 -216869.4640 -216869.4640 0.0000 16321.5742 -3597.2241 609237.9502 16321.5742 -3597.2241 LINE MINIMIZER BRACKET: DX 0.000418503 2.72696e-05 DU -26.0327 0.0905291 DUDX -124217 -813.763 7266.06 PRESSURE: 627 16178.2 -100.3 9.2471 -113.521 16388 -83.7362 -1.46347 -119.435 16394.2 GPRESSURE: 627 -3416.1 -16.3997 0.909898 -71.108 -3637.53 12.2759 13.7505 35.2139 -3741.23 ENERGY: 627 193.1114 564.5138 1592.3302 26.0033 -238803.1046 19517.0204 40.5158 0.0000 0.0000 -216869.6098 0.0000 -216869.6098 -216869.6098 0.0000 16320.1151 -3598.2860 609237.9502 16320.1151 -3598.2860 LINE MINIMIZER BRACKET: DX 2.72696e-06 2.45427e-05 DU -0.0551987 0.145728 DUDX -813.763 -6.30862 7266.06 LINE MINIMIZER REDUCING GRADIENT FROM 263550 TO 263.55 PRESSURE: 628 16227.7 -89.1359 -6.36729 -101.525 16413.6 -82.6051 -17.6477 -118.653 16442.9 GPRESSURE: 628 -3383.6 0.0868664 -6.93405 -51.7925 -3625.16 18.1032 -4.3104 34.1291 -3707.86 ENERGY: 628 170.6445 549.9108 1588.9661 25.2401 -239009.8400 19613.2535 40.6120 0.0000 0.0000 -217021.2130 0.0000 -217021.2130 -217021.2130 0.0000 16361.3906 -3572.2077 609237.9502 16361.3906 -3572.2077 PRESSURE: 629 16274 -80.3723 -24.9655 -91.9259 16438.9 -81.0569 -36.8123 -117.454 16479.6 GPRESSURE: 629 -3354.85 13.689 -19.6758 -35.6305 -3611.91 24.4467 -27.1709 33.7524 -3687.82 ENERGY: 629 233.2028 565.7113 1588.0341 30.4894 -239209.0277 19720.0572 40.9362 0.0000 0.0000 -217030.5967 0.0000 -217030.5967 -217030.5967 0.0000 16397.4814 -3551.5236 609237.9502 16397.4814 -3551.5236 PRESSURE: 630 16317.1 -74.0651 -47.1048 -84.7791 16463.8 -80.5498 -59.5165 -117.298 16504.5 GPRESSURE: 630 -3330.15 24.0964 -38.2306 -23.0861 -3598.11 29.8675 -55.2656 32.5452 -3680.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 379.4636 611.7348 1589.5390 41.8630 -239400.3692 19837.3658 41.4887 0.0000 0.0000 -216898.9144 0.0000 -216898.9144 -216898.9144 0.0000 16428.4568 -3536.4125 609237.9502 16428.4568 -3536.4125 LINE MINIMIZER BRACKET: DX 0.000844184 0.000844184 DU -9.38371 131.682 DUDX -95043 74212 239996 PRESSURE: 631 16254.3 -83.857 -16.4236 -95.7722 16427.8 -81.7277 -28.0254 -117.973 16465.1 GPRESSURE: 631 -3366.86 8.13519 -13.5804 -42.0698 -3617.82 21.6581 -16.4468 33.9044 -3694.93 ENERGY: 631 195.5793 554.9353 1588.1310 27.4475 -239123.4012 19672.2517 40.7671 0.0000 0.0000 -217044.2892 0.0000 -217044.2892 -217044.2892 0.0000 16382.3963 -3559.8700 609237.9502 16382.3963 -3559.8700 LINE MINIMIZER BRACKET: DX 0.000477078 0.000367106 DU -23.0763 13.6926 DUDX -95043 380.044 74212 PRESSURE: 632 16251.7 -84.3434 -15.3629 -96.3057 16426.4 -81.8193 -26.9333 -118.044 16463.1 GPRESSURE: 632 -3368.45 7.37635 -12.8485 -42.9759 -3618.56 21.2952 -15.1425 33.9239 -3696.03 ENERGY: 632 191.8661 553.9871 1588.1805 27.1405 -239112.1002 19666.2023 40.7483 0.0000 0.0000 -217043.9754 0.0000 -217043.9754 -217043.9754 0.0000 16380.3842 -3561.0129 609237.9502 16380.3842 -3561.0129 LINE MINIMIZER BRACKET: DX 4.77078e-05 0.000367106 DU -0.313854 13.6926 DUDX -9199.51 380.044 74212 PRESSURE: 633 16254 -83.8991 -16.3199 -95.8204 16427.7 -81.7312 -27.9181 -117.975 16464.9 GPRESSURE: 633 -3367.02 8.06199 -13.5079 -42.1554 -3617.9 21.627 -16.3199 33.9121 -3695.04 ENERGY: 633 195.1958 554.8359 1588.1356 27.4159 -239122.2792 19671.6405 40.7652 0.0000 0.0000 -217044.2903 0.0000 -217044.2903 -217044.2903 0.0000 16382.1908 -3559.9884 609237.9502 16382.1908 -3559.9884 LINE MINIMIZER BRACKET: DX 4.2937e-05 4.77078e-06 DU -0.314867 0.00101304 DUDX -9199.51 -577.877 380.044 LINE MINIMIZER REDUCING GRADIENT FROM 292271 TO 292.271 PRESSURE: 634 16308.9 -98.3308 -5.87687 -109.395 16476.6 -94.9406 -17.5409 -131.576 16508.3 GPRESSURE: 634 -3323.2 -4.38452 6.29257 -57.8816 -3584.69 5.11086 -4.94682 16.6769 -3672.32 ENERGY: 634 164.5023 554.1291 1587.8763 23.8289 -239316.9236 19758.6022 40.9826 0.0000 0.0000 -217187.0021 0.0000 -217187.0021 -217187.0021 0.0000 16431.2761 -3526.7399 609237.9502 16431.2761 -3526.7399 PRESSURE: 635 16359.6 -111.912 2.62277 -122.115 16524 -105.526 -9.10235 -142.556 16546.2 GPRESSURE: 635 -3281.76 -16.503 22.1053 -74.5237 -3553.35 -8.9404 3.03524 2.01246 -3656.7 ENERGY: 635 207.3733 576.4913 1588.9930 23.9446 -239504.3315 19855.2674 41.3776 0.0000 0.0000 -217210.8842 0.0000 -217210.8842 -217210.8842 0.0000 16476.6123 -3497.2716 609237.9502 16476.6123 -3497.2716 PRESSURE: 636 16406.1 -124.402 9.48125 -133.741 16570.5 -113.239 -2.306 -150.664 16578.3 GPRESSURE: 636 -3243.33 -28.172 34.0639 -92.192 -3522.96 -20.4067 7.85266 -9.93225 -3647.26 ENERGY: 636 323.4454 621.4434 1590.7433 27.4077 -239684.5114 19961.8433 41.9500 0.0000 0.0000 -217117.6783 0.0000 -217117.6783 -217117.6783 0.0000 16518.3059 -3471.1827 609237.9502 16518.3059 -3471.1827 LINE MINIMIZER BRACKET: DX 0.000692649 0.000692649 DU -23.8821 93.2058 DUDX -119322 51609.5 219601 PRESSURE: 637 16345 -107.958 0.310235 -118.419 16509.9 -102.656 -11.3992 -139.566 16535.4 GPRESSURE: 637 -3293.89 -12.9569 17.7232 -69.4182 -3562.61 -4.97296 1.07831 6.11893 -3660.68 ENERGY: 637 186.7915 567.2304 1588.5593 23.5171 -239448.9078 19825.2430 41.2403 0.0000 0.0000 -217216.3261 0.0000 -217216.3261 -217216.3261 0.0000 16463.4167 -3505.7276 609237.9502 16463.4167 -3505.7276 LINE MINIMIZER BRACKET: DX 0.000485031 0.000207618 DU -29.324 5.44193 DUDX -119322 350.956 51609.5 PRESSURE: 638 16341.5 -107.023 -0.248341 -117.545 16506.7 -101.937 -11.9533 -138.821 16532.8 GPRESSURE: 638 -3296.76 -12.115 16.6718 -68.2448 -3564.76 -4.00999 0.572815 7.12215 -3661.69 ENERGY: 638 182.9391 565.4056 1588.4708 23.4681 -239435.8291 19818.3647 41.2106 0.0000 0.0000 -217215.9703 0.0000 -217215.9703 -217215.9703 0.0000 16460.2963 -3507.7368 609237.9502 16460.2963 -3507.7368 LINE MINIMIZER BRACKET: DX 4.85031e-05 0.000207618 DU -0.355851 5.44193 DUDX -11596 350.956 51609.5 PRESSURE: 639 16344.6 -107.858 0.269176 -118.325 16509.6 -102.578 -11.4404 -139.485 16535.1 GPRESSURE: 639 -3294.18 -12.8636 17.6318 -69.2915 -3562.81 -4.87097 1.04605 6.22653 -3660.79 ENERGY: 639 186.3900 567.0425 1588.5503 23.5114 -239447.5949 19824.5552 41.2373 0.0000 0.0000 -217216.3081 0.0000 -217216.3081 -217216.3081 0.0000 16463.1083 -3505.9243 609237.9502 16463.1083 -3505.9243 LINE MINIMIZER BRACKET: DX 4.85031e-06 0.000207618 DU -0.0180631 5.44193 DUDX -843.623 350.956 51609.5 PRESSURE: 640 16344.9 -107.946 0.302317 -118.407 16509.9 -102.652 -11.4069 -139.562 16535.3 GPRESSURE: 640 -3296.89 -11.082 20.7094 -67.1462 -3566.18 -5.54368 4.38646 6.98968 -3662.59 TIMING: 640 CPU: 2.15385, 0.00312671/step Wall: 2.15385, 0.00312671/step, 0.0011812 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 186.7512 567.2113 1588.5584 23.5165 -239448.7494 19825.1739 41.2400 0.0000 0.0000 -217216.2982 0.0000 -217216.2982 -217216.2982 0.0000 16463.3902 -3508.5526 609237.9502 16463.3902 -3508.5526 LINE MINIMIZER BRACKET: DX 4.85031e-07 0.000207618 DU -0.0279687 5.44193 DUDX 231.244 350.956 51609.5 PRESSURE: 641 16345 -107.957 0.31019 -118.419 16509.9 -102.657 -11.3991 -139.568 16535.4 GPRESSURE: 641 -3296.86 -11.0955 20.7237 -67.1646 -3566.17 -5.55109 4.3957 6.98109 -3662.59 ENERGY: 641 186.7915 567.2301 1588.5593 23.5171 -239448.9066 19825.2431 41.2403 0.0000 0.0000 -217216.3252 0.0000 -217216.3252 -217216.3252 0.0000 16463.4170 -3508.5385 609237.9502 16463.4170 -3508.5385 LINE MINIMIZER REDUCING GRADIENT FROM 275064 TO 275.064 PRESSURE: 642 16384.7 -110.002 5.60499 -119.656 16548.2 -82.1403 -5.77586 -119.349 16589.3 GPRESSURE: 642 -3280.96 -12.6354 25.4522 -69.8959 -3553.63 15.2193 10.8793 30.4455 -3630.46 ENERGY: 642 169.3317 556.1432 1589.2316 22.4637 -239652.8988 19913.1530 41.5651 0.0000 0.0000 -217361.0104 0.0000 -217361.0104 -217361.0104 0.0000 16507.4397 -3488.3491 609237.9502 16507.4397 -3488.3491 PRESSURE: 643 16426.5 -112.247 7.60967 -121.089 16583.4 -59.7921 -3.44556 -97.298 16633.7 GPRESSURE: 643 -3265.36 -13.9736 24.8528 -72.7837 -3543.45 37.5555 12.3085 55.6008 -3608.61 ENERGY: 643 217.4738 574.9001 1591.0347 24.7512 -239848.7124 20011.6735 42.0502 0.0000 0.0000 -217386.8290 0.0000 -217386.8290 -217386.8290 0.0000 16547.8700 -3472.4738 609237.9502 16547.8700 -3472.4738 PRESSURE: 644 16470.4 -114.708 6.78277 -122.732 16615.8 -35.557 -3.95089 -73.3633 16668.1 GPRESSURE: 644 -3249.71 -15.0997 19.5929 -75.7059 -3535.1 60.633 9.33566 81.7173 -3597.34 ENERGY: 644 332.5948 623.1177 1594.0380 30.1594 -240036.1040 20121.0029 42.6952 0.0000 0.0000 -217292.4960 0.0000 -217292.4960 -217292.4960 0.0000 16584.7612 -3460.7155 609237.9502 16584.7612 -3460.7155 LINE MINIMIZER BRACKET: DX 0.000740726 0.000740726 DU -25.8186 94.333 DUDX -115174 45263.2 204970 PRESSURE: 645 16414.6 -111.608 7.36997 -120.68 16573.7 -66.244 -3.77724 -103.664 16622.2 GPRESSURE: 645 -3269.68 -13.6503 25.5543 -71.9934 -3546.14 31.1114 12.4442 48.366 -3613.7 ENERGY: 645 197.0646 566.4608 1590.3905 23.7765 -239794.2869 19982.7487 41.8968 0.0000 0.0000 -217391.9491 0.0000 -217391.9491 -217391.9491 0.0000 16536.8008 -3476.5088 609237.9502 16536.8008 -3476.5088 LINE MINIMIZER BRACKET: DX 0.000531489 0.000209237 DU -30.9387 5.1201 DUDX -115174 -339.387 45263.2 PRESSURE: 646 16415.8 -111.667 7.4062 -120.717 16574.7 -65.6 -3.73165 -103.029 16623.3 GPRESSURE: 646 -3269.24 -13.6836 25.5043 -72.0707 -3545.85 31.7491 12.4516 49.0882 -3613.16 ENERGY: 646 198.8577 567.1811 1590.4491 23.8619 -239799.7328 19985.5980 41.9115 0.0000 0.0000 -217391.8735 0.0000 -217391.8735 -217391.8735 0.0000 16537.9252 -3476.0815 609237.9502 16537.9252 -3476.0815 LINE MINIMIZER BRACKET: DX 0.000531489 2.09237e-05 DU -30.9387 0.0755635 DUDX -115174 -339.387 4195.54 PRESSURE: 647 16414.7 -111.613 7.37577 -120.683 16573.8 -66.1804 -3.77057 -103.601 16622.3 GPRESSURE: 647 -3269.63 -13.6531 25.55 -72.0033 -3546.09 31.1741 12.4474 48.4371 -3613.65 ENERGY: 647 197.2415 566.5317 1590.3963 23.7850 -239794.7915 19983.0332 41.8982 0.0000 0.0000 -217391.9056 0.0000 -217391.9056 -217391.9056 0.0000 16536.9230 -3476.4550 609237.9502 16536.9230 -3476.4550 LINE MINIMIZER BRACKET: DX 0.000531489 2.09237e-06 DU -30.9387 0.0434614 DUDX -115174 -339.387 114.069 LINE MINIMIZER REDUCING GRADIENT FROM 253941 TO 253.941 PRESSURE: 648 16450.2 -112.468 17.0135 -121.044 16629.2 -68.6298 6.16951 -106.122 16681.2 GPRESSURE: 648 -3248.59 -17.2625 36.2737 -68.5785 -3503.16 31.7628 18.8492 43.0156 -3567.84 ENERGY: 648 169.7511 562.5813 1590.6821 21.5785 -239967.1816 20057.0656 42.1880 0.0000 0.0000 -217523.3351 0.0000 -217523.3351 -217523.3351 0.0000 16586.8607 -3439.8607 609237.9502 16586.8607 -3439.8607 PRESSURE: 649 16479.4 -112.381 24.4381 -120.461 16683.5 -69.258 13.8957 -106.821 16740.1 GPRESSURE: 649 -3233.45 -19.9514 44.3725 -64.9342 -3460.88 33.4056 22.7165 38.7526 -3521.98 ENERGY: 649 189.3976 574.6265 1591.4773 21.4556 -240133.3988 20138.4824 42.5737 0.0000 0.0000 -217575.3857 0.0000 -217575.3857 -217575.3857 0.0000 16634.3354 -3405.4345 609237.9502 16634.3354 -3405.4345 PRESSURE: 650 16503.7 -111.495 29.5692 -119.075 16736.8 -67.6211 19.3281 -105.257 16798.5 GPRESSURE: 650 -3222.5 -22.0116 49.8452 -61.233 -3419.25 36.4975 24.0938 36.0177 -3476.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 249.9223 604.0019 1592.6694 23.2114 -240293.4086 20227.4278 43.0551 0.0000 0.0000 -217553.1206 0.0000 -217553.1206 -217553.1206 0.0000 16679.6551 -3372.8491 609237.9502 16679.6551 -3372.8491 LINE MINIMIZER BRACKET: DX 0.000679861 0.000679861 DU -52.0506 22.2651 DUDX -133933 -20653.2 84402.9 PRESSURE: 651 16484.4 -112.26 25.6085 -120.242 16693.9 -69.1265 15.1252 -106.704 16751.5 GPRESSURE: 651 -3231.05 -20.3806 45.6325 -64.2198 -3452.78 33.8735 23.1797 38.1042 -3513.16 ENERGY: 651 198.1125 578.8938 1591.6833 21.6541 -240164.8239 20155.0957 42.6593 0.0000 0.0000 -217576.7252 0.0000 -217576.7252 -217576.7252 0.0000 16643.2588 -3398.9993 609237.9502 16643.2588 -3398.9993 LINE MINIMIZER BRACKET: DX 0.000131466 0.000548395 DU -1.33948 23.6046 DUDX -20653.2 301.68 84402.9 PRESSURE: 652 16483.9 -112.274 25.4899 -120.266 16692.8 -69.1394 15 -106.715 16750.4 GPRESSURE: 652 -3231.28 -20.3411 45.5068 -64.2914 -3453.59 33.8287 23.1308 38.1737 -3514.03 ENERGY: 652 197.1728 578.4357 1591.6620 21.6311 -240161.6738 20153.4209 42.6506 0.0000 0.0000 -217576.7007 0.0000 -217576.7007 -217576.7007 0.0000 16642.3713 -3399.6374 609237.9502 16642.3713 -3399.6374 LINE MINIMIZER BRACKET: DX 1.31466e-05 0.000548395 DU -0.0244662 23.6046 DUDX -1784.53 301.68 84402.9 PRESSURE: 653 16484.4 -112.264 25.5927 -120.248 16693.8 -69.1336 15.1075 -106.709 16751.4 GPRESSURE: 653 -3231.08 -20.3807 45.6156 -64.2283 -3452.86 33.8608 23.1718 38.1073 -3513.24 ENERGY: 653 198.0179 578.8477 1591.6811 21.6517 -240164.4927 20154.9254 42.6584 0.0000 0.0000 -217576.7104 0.0000 -217576.7104 -217576.7104 0.0000 16643.1729 -3399.0597 609237.9502 16643.1729 -3399.0597 LINE MINIMIZER BRACKET: DX 1.31466e-06 0.000548395 DU -0.0147539 23.6046 DUDX 93.2909 301.68 84402.9 PRESSURE: 654 16484.4 -112.26 25.6088 -120.242 16693.9 -69.1264 15.1252 -106.704 16751.5 GPRESSURE: 654 -3231.05 -20.3805 45.6329 -64.2197 -3452.78 33.8735 23.1798 38.1042 -3513.16 ENERGY: 654 198.1125 578.8938 1591.6833 21.6541 -240164.8237 20155.0957 42.6593 0.0000 0.0000 -217576.7251 0.0000 -217576.7251 -217576.7251 0.0000 16643.2589 -3398.9993 609237.9502 16643.2589 -3398.9993 LINE MINIMIZER REDUCING GRADIENT FROM 301575 TO 301.575 PRESSURE: 655 16547.5 -102.064 17.3572 -109.46 16719 -68.9296 7.21693 -106.549 16784.7 GPRESSURE: 655 -3185.12 -12.6646 34.334 -52.5457 -3442.44 28.9819 13.1352 32.6161 -3502.11 ENERGY: 655 167.2280 568.2538 1591.5407 20.6255 -240360.9886 20248.8324 43.0410 0.0000 0.0000 -217721.4672 0.0000 -217721.4672 -217721.4672 0.0000 16683.7063 -3376.5560 609237.9502 16683.7063 -3376.5560 PRESSURE: 656 16607.7 -88.0065 8.26072 -94.8157 16740.7 -66.0988 -1.53773 -103.764 16815.1 GPRESSURE: 656 -3142.35 -0.916991 21.0941 -37.199 -3434.98 26.8544 1.92953 29.8691 -3493.15 ENERGY: 656 193.2672 583.5671 1591.9828 23.6371 -240548.4174 20351.3937 43.5632 0.0000 0.0000 -217761.0062 0.0000 -217761.0062 -217761.0062 0.0000 16721.1446 -3356.8245 609237.9502 16721.1446 -3356.8245 PRESSURE: 657 16665.5 -70.3538 -1.55847 -76.5743 16759.3 -60.1404 -11.0185 -97.8483 16843 GPRESSURE: 657 -3102.26 14.86 6.27903 -18.3022 -3430.2 28.0747 -9.9335 30.2639 -3485.06 ENERGY: 657 274.3606 624.4902 1593.2272 32.5424 -240726.9104 20463.3318 44.2260 0.0000 0.0000 -217694.7321 0.0000 -217694.7321 -217694.7321 0.0000 16755.9338 -3339.1728 609237.9502 16755.9338 -3339.1728 LINE MINIMIZER BRACKET: DX 0.000654993 0.000654993 DU -39.539 66.2741 DUDX -140487 19073.4 179833 PRESSURE: 658 16600.6 -89.9013 9.37979 -96.7809 16738.2 -66.597 -0.459953 -104.256 16811.6 GPRESSURE: 658 -3147.32 -2.55496 22.7873 -39.2528 -3435.74 26.9455 3.34668 30.0503 -3494.15 ENERGY: 658 187.1853 580.3193 1591.9033 23.0170 -240526.4363 20338.6022 43.4931 0.0000 0.0000 -217761.9161 0.0000 -217761.9161 -217761.9161 0.0000 16716.7867 -3359.0672 609237.9502 16716.7867 -3359.0672 LINE MINIMIZER BRACKET: DX 0.00057636 7.86323e-05 DU -40.4488 0.909835 DUDX -140487 -178.311 19073.4 LINE MINIMIZER REDUCING GRADIENT FROM 273924 TO 273.924 PRESSURE: 659 16642.5 -95.8932 21.1014 -101.993 16769.6 -64.6325 11.5014 -102.378 16866.2 GPRESSURE: 659 -3118.3 -12.4761 34.4292 -44.0663 -3413.14 27.7509 20.1967 33.0594 -3454.22 ENERGY: 659 171.7206 570.2052 1592.3950 21.2443 -240684.0310 20410.8164 43.8046 0.0000 0.0000 -217873.8449 0.0000 -217873.8449 -217873.8449 0.0000 16759.4152 -3328.5545 609237.9502 16759.4152 -3328.5545 PRESSURE: 660 16684.6 -102.158 32.4933 -107.475 16798.6 -60.2518 23.1314 -98.0875 16913.1 GPRESSURE: 660 -3098.63 -25.321 45.0441 -48.4657 -3397.5 33.8024 36.9436 42.3443 -3428.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 219.1897 579.2466 1593.2821 22.0289 -240835.6121 20490.7213 44.2096 0.0000 0.0000 -217886.9338 0.0000 -217886.9338 -217886.9338 0.0000 16798.7583 -3308.2703 609237.9502 16798.7583 -3308.2703 PRESSURE: 661 16727.4 -108.005 42.9945 -112.539 16825.3 -53.5764 33.8679 -91.4975 16952.2 GPRESSURE: 661 -3067.52 -35.203 54.353 -54.6398 -3377.78 39.7091 51.9364 49.7189 -3403.65 ENERGY: 661 323.9044 609.4032 1594.7208 25.2871 -240981.1542 20578.2397 44.7083 0.0000 0.0000 -217804.8907 0.0000 -217804.8907 -217804.8907 0.0000 16834.9787 -3282.9833 609237.9502 16834.9787 -3282.9833 LINE MINIMIZER BRACKET: DX 0.000593889 0.000593889 DU -13.0889 82.0431 DUDX -104404 58896.3 216130 PRESSURE: 662 16669.2 -99.8943 28.4158 -105.495 16788.3 -62.1029 18.9668 -99.906 16896.9 GPRESSURE: 662 -3109.53 -21.5909 41.2601 -46.2914 -3404.98 32.3001 31.1738 40.2159 -3439.69 ENERGY: 662 194.9575 573.6035 1592.9237 21.4521 -240781.1990 20460.7599 44.0515 0.0000 0.0000 -217893.4509 0.0000 -217893.4509 -217893.4509 0.0000 16784.8036 -3318.0681 609237.9502 16784.8036 -3318.0681 LINE MINIMIZER BRACKET: DX 0.000377805 0.000216084 DU -19.6061 6.51711 DUDX -104404 112.244 58896.3 LINE MINIMIZER REDUCING GRADIENT FROM 236666 TO 236.666 PRESSURE: 663 16696.1 -86.484 18.4237 -90.8109 16815.7 -51.4689 9.22749 -89.4379 16917 GPRESSURE: 663 -3094.75 -14.8717 31.038 -31.8185 -3390.41 43.8545 25.5215 48.5386 -3435.78 ENERGY: 663 170.8056 554.2814 1592.8056 21.2329 -240960.8826 20542.2019 44.3064 0.0000 0.0000 -218035.2488 0.0000 -218035.2488 -218035.2488 0.0000 16809.5824 -3306.9808 609237.9502 16809.5824 -3306.9808 PRESSURE: 664 16719.6 -73.3155 6.33023 -76.3651 16843.4 -43.2879 -2.6166 -81.4251 16935 GPRESSURE: 664 -3083.24 -8.96969 18.9304 -18.4529 -3374.48 52.7341 18.1067 53.8059 -3433.52 ENERGY: 664 182.9035 554.8861 1593.7336 25.6247 -241132.7702 20631.1612 44.6632 0.0000 0.0000 -218099.7980 0.0000 -218099.7980 -218099.7980 0.0000 16832.6786 -3297.0800 609237.9502 16832.6786 -3297.0800 PRESSURE: 665 16739.6 -60.9109 -7.76741 -62.6852 16871.6 -37.9041 -16.4685 -76.2062 16951.5 GPRESSURE: 665 -3075.25 -4.40909 4.80374 -6.73554 -3357.56 58.4216 9.13253 55.4338 -3432.55 ENERGY: 665 234.6801 574.8884 1595.6471 34.6359 -241296.5819 20728.1626 45.1219 0.0000 0.0000 -218083.4458 0.0000 -218083.4458 -218083.4458 0.0000 16854.2383 -3288.4534 609237.9502 16854.2383 -3288.4534 LINE MINIMIZER BRACKET: DX 0.000756289 0.000756289 DU -64.5492 16.3522 DUDX -137287 -31895 77668.6 PRESSURE: 666 16726 -69.5194 2.32946 -72.19 16851.8 -41.3698 -6.54379 -79.5553 16940 GPRESSURE: 666 -3080.49 -7.43762 14.9541 -14.7639 -3369.56 54.765 15.5698 54.7011 -3433.09 ENERGY: 666 194.0404 558.8027 1594.2244 27.8234 -241182.3725 20659.1756 44.7892 0.0000 0.0000 -218103.5167 0.0000 -218103.5167 -218103.5167 0.0000 16839.2546 -3294.3813 609237.9502 16839.2546 -3294.3813 LINE MINIMIZER BRACKET: DX 0.000225368 0.000530921 DU -3.71877 20.071 DUDX -31895 324.285 77668.6 PRESSURE: 667 16725.3 -69.8965 2.73503 -72.6028 16850.9 -41.5515 -6.14587 -79.7323 16939.5 GPRESSURE: 667 -3080.78 -7.58336 15.3588 -15.1217 -3370.08 54.5682 15.8279 54.6268 -3433.15 ENERGY: 667 192.7653 558.3297 1594.1717 27.5850 -241177.5244 20656.3269 44.7762 0.0000 0.0000 -218103.5695 0.0000 -218103.5695 -218103.5695 0.0000 16838.5816 -3294.6682 609237.9502 16838.5816 -3294.6682 LINE MINIMIZER BRACKET: DX 0.000202831 2.25368e-05 DU -3.77156 0.0527979 DUDX -31895 -2919.23 324.285 PRESSURE: 668 16725.5 -69.7904 2.61805 -72.4878 16851.2 -41.5005 -6.26014 -79.6814 16939.6 GPRESSURE: 668 -3080.7 -7.54386 15.2431 -15.0189 -3369.92 54.6269 15.7495 54.6511 -3433.14 ENERGY: 668 193.1154 558.4592 1594.1863 27.6507 -241178.8793 20657.1198 44.7798 0.0000 0.0000 -218103.5681 0.0000 -218103.5681 -218103.5681 0.0000 16838.7695 -3294.5864 609237.9502 16838.7695 -3294.5864 LINE MINIMIZER BRACKET: DX 0.000202831 6.25145e-06 DU -3.77156 0.00139781 DUDX -31895 -2919.23 -2019.91 PRESSURE: 669 16725.3 -69.8963 2.73497 -72.6028 16850.9 -41.5515 -6.1458 -79.7322 16939.5 GPRESSURE: 669 -3080.78 -7.58322 15.3588 -15.1217 -3370.08 54.5683 15.8279 54.6269 -3433.15 ENERGY: 669 192.7653 558.3297 1594.1717 27.5850 -241177.5247 20656.3269 44.7762 0.0000 0.0000 -218103.5699 0.0000 -218103.5699 -218103.5699 0.0000 16838.5817 -3294.6682 609237.9502 16838.5817 -3294.6682 LINE MINIMIZER REDUCING GRADIENT FROM 294987 TO 294.987 PRESSURE: 670 16774.9 -60.6999 23.1447 -62.0997 16904.4 -46.831 14.4082 -85.0221 16997.6 GPRESSURE: 670 -3047.98 -2.81019 40.8623 -11.6618 -3334.45 45.0946 41.7743 44.7483 -3387.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 171.1629 549.0561 1593.3551 25.0967 -241380.0332 20745.3159 45.0972 0.0000 0.0000 -218250.9492 0.0000 -218250.9492 -218250.9492 0.0000 16892.2887 -3256.6978 609237.9502 16892.2887 -3256.6978 PRESSURE: 671 16819.6 -48.9316 43.3129 -49.0216 16955.2 -50.6936 34.7155 -88.8921 17053.1 GPRESSURE: 671 -3019.88 4.82574 65.3419 -5.83423 -3300.93 35.6747 66.8752 35.3755 -3345.2 ENERGY: 671 224.2388 562.5712 1593.3564 25.5950 -241571.4460 20844.2837 45.5970 0.0000 0.0000 -218275.8038 0.0000 -218275.8038 -218275.8038 0.0000 16942.6628 -3222.0042 609237.9502 16942.6628 -3222.0042 PRESSURE: 672 16859.5 -34.2292 63.1445 -33.0094 17004.2 -53.2475 54.686 -91.4557 17106.1 GPRESSURE: 672 -2996.71 16.0489 88.197 3.01464 -3268.5 26.2514 90.5872 26.5542 -3305.85 ENERGY: 672 349.8815 598.9344 1594.1442 28.8592 -241751.6263 20953.5721 46.2759 0.0000 0.0000 -218179.9592 0.0000 -218179.9592 -218179.9592 0.0000 16989.9269 -3190.3551 609237.9502 16989.9269 -3190.3551 LINE MINIMIZER BRACKET: DX 0.000709291 0.000709291 DU -24.8546 95.8447 DUDX -120372 51953.2 221261 PRESSURE: 673 16806.8 -52.7693 37.3427 -53.2506 16940.3 -49.6949 28.7039 -87.8913 17036.9 GPRESSURE: 673 -3027.73 2.23058 58.1807 -7.8765 -3310.76 38.497 59.5178 38.152 -3357.55 ENERGY: 673 200.6583 556.0590 1593.2720 25.1551 -241515.3959 20813.6824 45.4292 0.0000 0.0000 -218281.1399 0.0000 -218281.1399 -218281.1399 0.0000 16927.9766 -3232.0113 609237.9502 16927.9766 -3232.0113 LINE MINIMIZER BRACKET: DX 0.000497497 0.000211794 DU -30.1906 5.33603 DUDX -120372 561.602 51953.2 PRESSURE: 674 16803.7 -53.6247 35.928 -54.1969 16936.8 -49.4412 27.2793 -87.6389 17033 GPRESSURE: 674 -3029.65 1.66218 56.4772 -8.31456 -3313.08 39.1558 57.7622 38.803 -3360.5 ENERGY: 674 196.0728 554.8500 1593.2627 25.0869 -241502.1161 20806.6255 45.3920 0.0000 0.0000 -218280.8263 0.0000 -218280.8263 -218280.8263 0.0000 16924.4769 -3234.4114 609237.9502 16924.4769 -3234.4114 LINE MINIMIZER BRACKET: DX 4.97497e-05 0.000211794 DU -0.313598 5.33603 DUDX -11500.8 561.602 51953.2 PRESSURE: 675 16806.5 -52.8482 37.198 -53.3377 16940 -49.6647 28.5581 -87.8611 17036.5 GPRESSURE: 675 -3027.92 2.17714 58.0083 -7.91359 -3310.98 38.5659 59.3405 38.2244 -3357.84 ENERGY: 675 200.1834 555.9328 1593.2709 25.1477 -241514.0612 20812.9799 45.4254 0.0000 0.0000 -218281.1210 0.0000 -218281.1210 -218281.1210 0.0000 16927.6329 -3232.2451 609237.9502 16927.6329 -3232.2451 LINE MINIMIZER BRACKET: DX 4.97497e-06 0.000211794 DU -0.0188376 5.33603 DUDX -644.229 561.602 51953.2 PRESSURE: 676 16806.7 -52.7818 37.3273 -53.264 16940.3 -49.6912 28.6891 -87.8879 17036.8 GPRESSURE: 676 -3027.76 2.21859 58.1663 -7.88435 -3310.78 38.5042 59.4973 38.1595 -3357.59 ENERGY: 676 200.6106 556.0461 1593.2719 25.1544 -241515.3205 20813.6147 45.4288 0.0000 0.0000 -218281.1940 0.0000 -218281.1940 -218281.1940 0.0000 16927.9343 -3232.0419 609237.9502 16927.9343 -3232.0419 LINE MINIMIZER BRACKET: DX 4.47747e-06 4.97497e-07 DU -0.0729199 0.0540823 DUDX -644.229 440.557 561.602 PRESSURE: 677 16806.7 -52.7825 37.311 -53.2668 16940.2 -49.69 28.6727 -87.8853 17036.8 GPRESSURE: 677 -3027.78 2.22429 58.1485 -7.88138 -3310.81 38.5103 59.4795 38.1692 -3357.61 ENERGY: 677 200.5677 556.0348 1593.2718 25.1537 -241515.1854 20813.5487 45.4285 0.0000 0.0000 -218281.1803 0.0000 -218281.1803 -218281.1803 0.0000 16927.9026 -3232.0635 609237.9502 16927.9026 -3232.0635 LINE MINIMIZER BRACKET: DX 4.47747e-07 4.97497e-07 DU -0.0137032 0.0540823 DUDX 332.066 440.557 561.602 PRESSURE: 678 16806.7 -52.7816 37.3272 -53.2639 16940.3 -49.6915 28.689 -87.888 17036.8 GPRESSURE: 678 -3027.76 2.21868 58.1662 -7.88429 -3310.78 38.504 59.4972 38.1594 -3357.59 ENERGY: 678 200.6106 556.0461 1593.2719 25.1544 -241515.3209 20813.6148 45.4288 0.0000 0.0000 -218281.1944 0.0000 -218281.1944 -218281.1944 0.0000 16927.9343 -3232.0419 609237.9502 16927.9343 -3232.0419 LINE MINIMIZER REDUCING GRADIENT FROM 296863 TO 296.863 PRESSURE: 679 16852.8 -55.477 23.7435 -54.6831 16996.2 -53.9177 15.2675 -91.9475 17082.9 GPRESSURE: 679 -3005.33 -1.69707 34.9995 -7.17136 -3278.95 32.8347 40.2907 33.7626 -3335.8 ENERGY: 679 174.3289 546.4189 1592.2500 21.8612 -241723.8489 20907.0070 45.8118 0.0000 0.0000 -218436.1711 0.0000 -218436.1711 -218436.1711 0.0000 16977.3194 -3206.6923 609237.9502 16977.3194 -3206.6923 PRESSURE: 680 16892.6 -56.8039 11.9578 -54.7328 17054.4 -59.0116 3.64742 -96.8735 17122.4 GPRESSURE: 680 -2986.66 -7.43742 17.4561 -7.79242 -3253.56 25.0355 24.2804 26.7712 -3317.87 TIMING: 680 CPU: 2.27903, 0.00312931/step Wall: 2.27903, 0.00312931/step, 0.00114741 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 216.7673 559.1442 1592.6727 23.5373 -241919.5831 21010.4788 46.3785 0.0000 0.0000 -218470.6044 0.0000 -218470.6044 -218470.6044 0.0000 17023.1406 -3186.0299 609237.9502 17023.1406 -3186.0299 PRESSURE: 681 16925.9 -56.6464 2.71107 -53.2982 17115.2 -64.4267 -5.43359 -102.124 17155.6 GPRESSURE: 681 -2974.71 -8.16659 -1.78287 -4.7464 -3215.76 18.2299 10.2349 21.6464 -3309.8 ENERGY: 681 332.1002 592.4065 1594.5375 31.0602 -242102.5696 21124.7427 47.1289 0.0000 0.0000 -218380.5936 0.0000 -218380.5936 -218380.5936 0.0000 17065.5517 -3166.7572 609237.9502 17065.5517 -3166.7572 LINE MINIMIZER BRACKET: DX 0.000718713 0.000718713 DU -34.4333 90.0107 DUDX -132480 36194.3 206748 PRESSURE: 682 16884.5 -56.6394 14.2111 -54.8446 17041.7 -57.8401 5.86586 -95.7391 17114.5 GPRESSURE: 682 -2989.95 -7.04028 22.0794 -8.28339 -3261.22 26.4235 27.6948 27.8583 -3320.24 ENERGY: 682 201.5691 554.5774 1592.4533 22.7058 -241878.5845 20987.3309 46.2410 0.0000 0.0000 -218473.7068 0.0000 -218473.7068 -218473.7068 0.0000 17013.5555 -3190.4688 609237.9502 17013.5555 -3190.4688 LINE MINIMIZER BRACKET: DX 0.000564063 0.00015465 DU -37.5357 3.10244 DUDX -132480 -753.578 36194.3 PRESSURE: 683 16885.3 -56.6679 13.9699 -54.8445 17042.9 -57.9603 5.62837 -95.8551 17115.3 GPRESSURE: 683 -2989.61 -7.08986 21.6145 -8.24938 -3260.46 26.2813 27.3368 27.7429 -3319.98 ENERGY: 683 202.9328 554.9828 1592.4718 22.7768 -241882.7441 20989.6272 46.2544 0.0000 0.0000 -218473.6983 0.0000 -218473.6983 -218473.6983 0.0000 17014.5142 -3190.0204 609237.9502 17014.5142 -3190.0204 LINE MINIMIZER BRACKET: DX 0.000564063 1.5465e-05 DU -37.5357 0.00847641 DUDX -132480 -753.578 2899.24 PRESSURE: 684 16884.7 -56.6566 14.1452 -54.8534 17042 -57.8809 5.8005 -95.7787 17114.7 GPRESSURE: 684 -2989.85 -7.06289 21.9484 -8.28231 -3260.99 26.3749 27.594 27.8183 -3320.16 ENERGY: 684 201.9604 554.6938 1592.4586 22.7261 -241879.7926 20987.9989 46.2449 0.0000 0.0000 -218473.7099 0.0000 -218473.7099 -218473.7099 0.0000 17013.8355 -3190.3360 609237.9502 17013.8355 -3190.3360 LINE MINIMIZER BRACKET: DX 4.47655e-06 1.09884e-05 DU -0.00304386 0.0115203 DUDX -753.578 303.705 2899.24 PRESSURE: 685 16884.7 -56.6564 14.1515 -54.8533 17042 -57.8766 5.80828 -95.7751 17114.7 GPRESSURE: 685 -2989.86 -7.06384 21.9647 -8.28304 -3261.02 26.379 27.607 27.8192 -3320.17 ENERGY: 685 201.8998 554.6757 1592.4578 22.7230 -241879.5630 20987.8926 46.2443 0.0000 0.0000 -218473.6698 0.0000 -218473.6698 -218473.6698 0.0000 17013.7976 -3190.3507 609237.9502 17013.7976 -3190.3507 LINE MINIMIZER BRACKET: DX 6.91067e-07 1.09884e-05 DU -0.0400469 0.0115203 DUDX 140.602 303.705 2899.24 PRESSURE: 686 16884.7 -56.6565 14.1454 -54.8534 17042 -57.8808 5.80044 -95.7786 17114.7 GPRESSURE: 686 -2989.85 -7.06279 21.9486 -8.28232 -3260.99 26.3751 27.594 27.8184 -3320.16 ENERGY: 686 201.9604 554.6938 1592.4586 22.7261 -241879.7928 20987.9989 46.2449 0.0000 0.0000 -218473.7101 0.0000 -218473.7101 -218473.7101 0.0000 17013.8355 -3190.3361 609237.9502 17013.8355 -3190.3361 LINE MINIMIZER REDUCING GRADIENT FROM 268388 TO 268.388 PRESSURE: 687 16942 -45.7184 22.8671 -43.0212 17080.1 -51.2551 14.8948 -88.8685 17164.1 GPRESSURE: 687 -2943.15 3.06511 29.361 8.3977 -3240.91 35.2912 39.3378 37.7287 -3283.18 ENERGY: 687 172.6350 554.9711 1592.7815 20.8488 -242049.3899 21063.5438 46.6122 0.0000 0.0000 -218597.9974 0.0000 -218597.9974 -218597.9974 0.0000 17062.0762 -3155.7466 609237.9502 17062.0762 -3155.7466 PRESSURE: 688 16994 -37.7341 27.6122 -34.142 17116.6 -43.5259 20.0109 -80.8535 17208.1 GPRESSURE: 688 -2901.3 10.3331 31.3256 21.8715 -3221.76 45.2401 45.7433 48.4934 -3251.31 ENERGY: 688 209.9128 578.2058 1594.3115 22.1198 -242209.4269 21146.6753 47.1331 0.0000 0.0000 -218611.0687 0.0000 -218611.0687 -218611.0687 0.0000 17106.2456 -3124.7889 609237.9502 17106.2456 -3124.7889 PRESSURE: 689 17041.3 -32.5489 28.0842 -28.061 17151.5 -34.3513 20.8543 -71.3961 17247 GPRESSURE: 689 -2863.45 14.9598 27.8225 32.4306 -3203.55 56.4219 46.6424 60.3264 -3224.64 ENERGY: 689 312.5505 622.7345 1597.1638 26.6207 -242359.7124 21237.8500 47.8076 0.0000 0.0000 -218514.9854 0.0000 -218514.9854 -218514.9854 0.0000 17146.6214 -3097.2108 609237.9502 17146.6214 -3097.2108 LINE MINIMIZER BRACKET: DX 0.000672072 0.000672072 DU -13.0712 96.0833 DUDX -101747 63223.1 224482 PRESSURE: 690 16974.7 -40.4489 26.2358 -37.2004 17102.8 -46.6152 18.4933 -84.0529 17191.9 GPRESSURE: 690 -2916.77 7.90423 31.2628 17.0577 -3228.97 41.2902 43.913 44.2626 -3262.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 187.8526 566.6156 1593.5746 21.2493 -242149.3536 21113.9611 46.9156 0.0000 0.0000 -218619.1848 0.0000 -218619.1848 -218619.1848 0.0000 17089.8146 -3136.1974 609237.9502 17089.8146 -3136.1974 LINE MINIMIZER BRACKET: DX 0.000415091 0.000256982 DU -21.1874 8.11612 DUDX -101747 268.711 63223.1 PRESSURE: 691 16971.5 -40.9225 25.9565 -37.7274 17100.6 -47.1079 18.1902 -84.5631 17189.2 GPRESSURE: 691 -2919.35 7.47458 31.1636 16.246 -3230.15 40.6612 43.538 43.5794 -3264.81 ENERGY: 691 185.1932 565.0622 1593.4740 21.1541 -242139.5797 21108.7865 46.8827 0.0000 0.0000 -218619.0270 0.0000 -218619.0270 -218619.0270 0.0000 17087.0966 -3138.1018 609237.9502 17087.0966 -3138.1018 LINE MINIMIZER BRACKET: DX 4.15091e-05 0.000256982 DU -0.157811 8.11612 DUDX -9913.73 268.711 63223.1 PRESSURE: 692 16974.4 -40.4899 26.2075 -37.2461 17102.6 -46.6638 18.4625 -84.104 17191.6 GPRESSURE: 692 -2917.04 7.86885 31.2488 16.9819 -3229.08 41.2287 43.8744 44.1936 -3263.06 ENERGY: 692 187.5753 566.4564 1593.5643 21.2392 -242148.4199 21113.4486 46.9123 0.0000 0.0000 -218619.2239 0.0000 -218619.2239 -218619.2239 0.0000 17089.5370 -3136.3938 609237.9502 17089.5370 -3136.3938 LINE MINIMIZER BRACKET: DX 3.73582e-05 4.15091e-06 DU -0.196932 0.0391206 DUDX -9913.73 -749.43 268.711 PRESSURE: 693 16974.4 -40.4908 26.2141 -37.2462 17102.6 -46.6621 18.4685 -84.102 17191.6 GPRESSURE: 693 -2917.01 7.86727 31.2553 16.9851 -3229.08 41.2332 43.8805 44.1987 -3263.02 ENERGY: 693 187.6029 566.4722 1593.5653 21.2402 -242148.4982 21113.5014 46.9127 0.0000 0.0000 -218619.2034 0.0000 -218619.2034 -218619.2034 0.0000 17089.5688 -3136.3703 609237.9502 17089.5688 -3136.3703 LINE MINIMIZER BRACKET: DX 3.73582e-05 4.15091e-07 DU -0.196932 0.0204482 DUDX -9913.73 -749.43 -648.242 PRESSURE: 694 16974.4 -40.4899 26.2075 -37.2461 17102.6 -46.6636 18.4624 -84.1041 17191.6 GPRESSURE: 694 -2917.04 7.86886 31.2488 16.9819 -3229.08 41.2289 43.8743 44.1936 -3263.06 ENERGY: 694 187.5753 566.4564 1593.5643 21.2392 -242148.4200 21113.4485 46.9123 0.0000 0.0000 -218619.2240 0.0000 -218619.2240 -218619.2240 0.0000 17089.5371 -3136.3937 609237.9502 17089.5371 -3136.3937 LINE MINIMIZER REDUCING GRADIENT FROM 227760 TO 227.76 PRESSURE: 695 17002.8 -42.3943 26.2595 -38.5149 17149.6 -52.7859 19.5942 -89.86 17211 GPRESSURE: 695 -2900.17 2.56533 30.6185 14.9401 -3195.67 33.4165 51.6048 39.2526 -3257.21 ENERGY: 695 168.8900 548.3232 1594.0635 23.2863 -242336.5624 21193.1929 47.2664 0.0000 0.0000 -218761.5400 0.0000 -218761.5400 -218761.5400 0.0000 17121.1139 -3117.6865 609237.9502 17121.1139 -3117.6865 PRESSURE: 696 17030.5 -44.4494 23.4658 -39.9344 17194.8 -54.5503 17.8755 -91.2592 17225.5 GPRESSURE: 696 -2883.35 -2.15964 25.2531 13.0899 -3163.82 30.2473 55.0449 38.4197 -3257.65 ENERGY: 696 209.0842 563.5832 1595.8664 30.7962 -242511.3563 21283.6980 47.7630 0.0000 0.0000 -218780.5653 0.0000 -218780.5653 -218780.5653 0.0000 17150.2669 -3101.6110 609237.9502 17150.2669 -3101.6110 PRESSURE: 697 17057.7 -46.5119 17.892 -41.3599 17237.8 -51.8591 13.37 -88.2029 17235.4 GPRESSURE: 697 -2866.43 -6.04316 15.4195 12.0365 -3134.1 31.7728 54.2197 41.9007 -3263.83 ENERGY: 697 312.0862 609.5889 1598.8257 45.2911 -242672.6762 21385.2920 48.4018 0.0000 0.0000 -218673.1903 0.0000 -218673.1903 -218673.1903 0.0000 17176.9951 -3088.1194 609237.9502 17176.9951 -3088.1194 LINE MINIMIZER BRACKET: DX 0.000890105 0.000890105 DU -19.0252 107.375 DUDX -91347.5 49144.9 192665 PRESSURE: 698 17020.9 -43.7486 24.7649 -39.4549 17179.3 -54.4481 18.8015 -91.2861 17221 GPRESSURE: 698 -2889.27 -0.584369 27.5964 13.6235 -3174.66 30.8822 54.3278 38.1709 -3256.81 ENERGY: 698 188.1306 554.5394 1595.0852 27.4527 -242451.9650 21250.9282 47.5736 0.0000 0.0000 -218788.2554 0.0000 -218788.2554 -218788.2554 0.0000 17140.3929 -3106.9129 609237.9502 17140.3929 -3106.9129 LINE MINIMIZER BRACKET: DX 0.000579947 0.000310158 DU -26.7154 7.69014 DUDX -91347.5 -483.77 49144.9 PRESSURE: 699 17021.9 -43.8275 24.6591 -39.5109 17180.9 -54.4782 18.733 -91.3039 17221.4 GPRESSURE: 699 -2888.67 -0.752393 27.3923 13.5576 -3173.56 30.8031 54.4275 38.1705 -3256.85 ENERGY: 699 189.8853 555.2576 1595.1554 27.7493 -242457.9639 21254.1479 47.5917 0.0000 0.0000 -218788.1766 0.0000 -218788.1766 -218788.1766 0.0000 17141.3997 -3106.3627 609237.9502 17141.3997 -3106.3627 LINE MINIMIZER BRACKET: DX 0.000579947 3.10158e-05 DU -26.7154 0.0788265 DUDX -91347.5 -483.77 4436.32 PRESSURE: 700 17021 -43.7577 24.764 -39.4604 17179.4 -54.4421 18.8037 -91.28 17221 GPRESSURE: 700 -2893.45 0.484768 26.3012 16.8982 -3173.81 30.8638 53.1673 39.3266 -3259.58 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00312851 s/step 0.0181048 days/ns 213.492 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 188.3027 554.6094 1595.0921 27.4820 -242452.5857 21251.2486 47.5754 0.0000 0.0000 -218788.2755 0.0000 -218788.2755 -218788.2755 0.0000 17140.4909 -3108.9468 609237.9502 17140.4909 -3108.9468 LINE MINIMIZER BRACKET: DX 3.10158e-06 2.79142e-05 DU -0.0201416 0.0989681 DUDX -483.77 7.55481 4436.32 LINE MINIMIZER REDUCING GRADIENT FROM 242398 TO 242.398 PRESSURE: 701 17056.7 -46.4338 32.4952 -41.741 17212.1 -44.3213 27.6925 -80.7315 17279.9 GPRESSURE: 701 -2875.25 -2.47141 39.5689 13.4538 -3154.63 37.0314 62.6043 56.2071 -3213.49 ENERGY: 701 168.4014 549.4582 1594.0758 21.9774 -242625.8006 21322.1430 47.8170 0.0000 0.0000 -218921.9278 0.0000 -218921.9278 -218921.9278 0.0000 17182.8580 -3081.1216 609237.9502 17182.8580 -3081.1216 PRESSURE: 702 17093.5 -48.3549 39.2192 -43.2662 17246.3 -31.7631 35.5673 -67.7479 17328.3 GPRESSURE: 702 -2855.25 -4.05054 51.4231 11.2943 -3134.8 45.9178 70.1323 75.4864 -3176.75 ENERGY: 702 205.8083 566.8143 1594.2486 20.4152 -242786.4411 21402.1333 48.2173 0.0000 0.0000 -218948.8042 0.0000 -218948.8042 -218948.8042 0.0000 17222.7334 -3055.5965 609237.9502 17222.7334 -3055.5965 PRESSURE: 703 17131.9 -49.3188 44.0933 -43.8313 17282.4 -17.632 41.5889 -53.1913 17367.1 GPRESSURE: 703 -2833.32 -4.09983 61.0313 10.5637 -3113.92 56.1548 74.9909 95.7982 -3148.85 ENERGY: 703 296.5663 605.5631 1596.2692 21.8732 -242934.3464 21491.5201 48.7762 0.0000 0.0000 -218873.7781 0.0000 -218873.7781 -218873.7781 0.0000 17260.4719 -3032.0312 609237.9502 17260.4719 -3032.0312 LINE MINIMIZER BRACKET: DX 0.000777299 0.000777299 DU -26.8763 75.026 DUDX -102268 32624.4 160052 PRESSURE: 704 17084.4 -47.98 37.6956 -42.9869 17237.9 -34.9649 33.765 -71.0544 17317.5 GPRESSURE: 704 -2860.3 -3.80957 48.655 11.6631 -3139.66 43.6446 68.5262 70.6039 -3184.82 ENERGY: 704 191.6209 560.4580 1594.0619 20.4901 -242748.6270 21381.8668 48.1054 0.0000 0.0000 -218952.0240 0.0000 -218952.0240 -218952.0240 0.0000 17213.2671 -3061.5948 609237.9502 17213.2671 -3061.5948 LINE MINIMIZER BRACKET: DX 0.000588619 0.00018868 DU -30.0961 3.21977 DUDX -102268 254.593 32624.4 PRESSURE: 705 17081.6 -47.8525 37.2123 -42.8882 17235.2 -35.9574 33.1943 -72.0792 17314 GPRESSURE: 705 -2861.82 -3.72001 47.7924 11.802 -3141.18 42.9298 67.9912 69.1062 -3187.45 ENERGY: 705 187.8602 558.7826 1594.0242 20.5507 -242736.6313 21375.6667 48.0724 0.0000 0.0000 -218951.6744 0.0000 -218951.6744 -218951.6744 0.0000 17210.2936 -3063.4850 609237.9502 17210.2936 -3063.4850 LINE MINIMIZER BRACKET: DX 5.88619e-05 0.00018868 DU -0.349514 3.21977 DUDX -9866.97 254.593 32624.4 PRESSURE: 706 17084.2 -47.9638 37.6612 -42.9724 17237.6 -35.0679 33.7215 -71.1602 17317.2 GPRESSURE: 706 -2860.42 -3.79565 48.5853 11.6804 -3139.82 43.5685 68.4853 70.4509 -3185.08 ENERGY: 706 191.2307 560.2845 1594.0577 20.4953 -242747.3907 21381.2534 48.1020 0.0000 0.0000 -218951.9672 0.0000 -218951.9672 -218951.9672 0.0000 17212.9784 -3061.7743 609237.9502 17212.9784 -3061.7743 LINE MINIMIZER BRACKET: DX 5.88619e-06 0.00018868 DU -0.056784 3.21977 DUDX -756.215 254.593 32624.4 PRESSURE: 707 17084.4 -47.9782 37.6928 -42.9842 17237.9 -34.9725 33.761 -71.0621 17317.5 GPRESSURE: 707 -2860.3 -3.80729 48.6506 11.663 -3139.68 43.6385 68.5198 70.5925 -3184.83 ENERGY: 707 191.5817 560.4402 1594.0614 20.4906 -242748.4502 21381.8115 48.1050 0.0000 0.0000 -218951.9596 0.0000 -218951.9596 -218951.9596 0.0000 17213.2483 -3061.6027 609237.9502 17213.2483 -3061.6027 LINE MINIMIZER BRACKET: DX 5.88619e-07 0.00018868 DU -0.0643237 3.21977 DUDX 153.503 254.593 32624.4 PRESSURE: 708 17084.4 -47.9801 37.6955 -42.987 17237.9 -34.9649 33.7648 -71.0543 17317.5 GPRESSURE: 708 -2860.3 -3.80974 48.6547 11.663 -3139.66 43.6447 68.5261 70.6038 -3184.82 ENERGY: 708 191.6209 560.4576 1594.0619 20.4901 -242748.6252 21381.8670 48.1054 0.0000 0.0000 -218952.0224 0.0000 -218952.0224 -218952.0224 0.0000 17213.2671 -3061.5949 609237.9502 17213.2671 -3061.5949 LINE MINIMIZER REDUCING GRADIENT FROM 266853 TO 266.853 PRESSURE: 709 17124.9 -48.1649 21.4044 -42.7453 17281.9 -33.5509 18.3704 -69.3326 17339.9 GPRESSURE: 709 -2832.83 -3.97748 32.2507 12.8437 -3104.92 44.1367 48.4188 69.0687 -3184.01 ENERGY: 709 169.5264 556.9901 1593.6328 19.1528 -242896.7705 21444.5152 48.2970 0.0000 0.0000 -219064.6563 0.0000 -219064.6563 -219064.6563 0.0000 17248.8985 -3040.5847 609237.9502 17248.8985 -3040.5847 PRESSURE: 710 17164 -49.3624 4.78743 -43.5165 17319.1 -37.2434 2.64728 -72.7144 17359.2 GPRESSURE: 710 -2806.13 -5.18843 15.0955 13.0851 -3076.63 39.0987 27.2949 62.0309 -3185.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 213.4343 572.3210 1594.6433 21.9599 -243034.8836 21514.1348 48.6271 0.0000 0.0000 -219069.7634 0.0000 -219069.7634 -219069.7634 0.0000 17280.7478 -3022.8485 609237.9502 17280.7478 -3022.8485 PRESSURE: 711 17201.9 -51.7481 -12.299 -45.4733 17348.7 -45.8765 -13.5454 -81.0404 17376.2 GPRESSURE: 711 -2780.09 -7.80588 -3.12219 12.14 -3055.31 28.6425 4.88579 49.5581 -3189.61 ENERGY: 711 322.5213 607.8234 1597.3656 30.7181 -243163.0863 21591.0945 49.0957 0.0000 0.0000 -218964.4677 0.0000 -218964.4677 -218964.4677 0.0000 17308.9359 -3008.3332 609237.9502 17308.9359 -3008.3332 LINE MINIMIZER BRACKET: DX 0.000619608 0.000619608 DU -5.10702 105.296 DUDX -95663.8 80122.7 261373 PRESSURE: 712 17146.4 -48.6768 12.3776 -43.0233 17303.2 -34.9638 9.83178 -70.5766 17350.8 GPRESSURE: 712 -2818.15 -4.49068 22.9705 13.1014 -3088.6 42.0514 37.0323 65.8719 -3184.7 ENERGY: 712 185.3696 562.9412 1593.9917 20.0922 -242973.4972 21481.6961 48.4602 0.0000 0.0000 -219080.9462 0.0000 -219080.9462 -219080.9462 0.0000 17266.7757 -3030.4847 609237.9502 17266.7757 -3030.4847 LINE MINIMIZER BRACKET: DX 0.000338701 0.000280907 DU -16.2898 11.1828 DUDX -95663.8 -214.224 80122.7 LINE MINIMIZER REDUCING GRADIENT FROM 224971 TO 224.971 PRESSURE: 713 17169.7 -41.5013 17.4186 -35.3194 17355 -39.6056 15.7905 -74.8261 17412 GPRESSURE: 713 -2812.55 11.1409 30.1463 20.2396 -3051.76 31.9049 43.221 56.0456 -3145.48 ENERGY: 713 172.7485 544.9425 1591.7172 19.9830 -243153.9582 21552.7132 48.6314 0.0000 0.0000 -219223.2225 0.0000 -219223.2225 -219223.2225 0.0000 17312.2212 -3003.2604 609237.9502 17312.2212 -3003.2604 PRESSURE: 714 17193.5 -30.6939 25.3614 -23.9836 17405.3 -45.6836 24.6496 -80.5139 17468.7 GPRESSURE: 714 -2808.12 29.1033 38.3728 30.2738 -3016.26 19.5785 51.035 44.2084 -3109.98 ENERGY: 714 223.7376 550.7166 1590.8246 23.9407 -243318.6747 21635.4000 48.9481 0.0000 0.0000 -219245.1071 0.0000 -219245.1071 -219245.1071 0.0000 17355.8021 -2978.1220 609237.9502 17355.8021 -2978.1220 PRESSURE: 715 17218.4 -16.4873 35.9917 -9.24407 17454.6 -53.206 36.1983 -87.6465 17520.8 GPRESSURE: 715 -2803.89 49.128 48.4219 42.7976 -2981.11 6.00914 61.1676 31.5162 -3078.56 ENERGY: 715 337.2097 582.0235 1590.7418 31.4376 -243467.5823 21730.5570 49.4102 0.0000 0.0000 -219146.2026 0.0000 -219146.2026 -219146.2026 0.0000 17397.9332 -2954.5193 609237.9502 17397.9332 -2954.5193 LINE MINIMIZER BRACKET: DX 0.000898269 0.000898269 DU -21.8846 98.9045 DUDX -90850.8 43524.8 176284 PRESSURE: 716 17185.8 -34.5435 22.4553 -28.0034 17389.3 -43.6545 21.4496 -78.6087 17451 GPRESSURE: 716 -2809.31 23.114 35.4958 26.7953 -3027.53 23.6984 48.3928 48.1922 -3120.98 ENERGY: 716 200.4253 546.1788 1591.0091 22.2647 -243267.6003 21607.5819 48.8308 0.0000 0.0000 -219251.3098 0.0000 -219251.3098 -219251.3098 0.0000 17342.0273 -2985.9376 609237.9502 17342.0273 -2985.9376 LINE MINIMIZER BRACKET: DX 0.000610317 0.000287953 DU -28.0873 6.2027 DUDX -90850.8 132.824 43524.8 LINE MINIMIZER REDUCING GRADIENT FROM 233594 TO 233.594 PRESSURE: 717 17224 -47.5203 10.3693 -40.2999 17419.8 -48.4252 10.6792 -83.0285 17508 GPRESSURE: 717 -2787.67 7.15067 24.5479 6.90028 -3013.48 10.9049 40.4862 48.3626 -3078.48 ENERGY: 717 172.0319 541.1708 1591.0633 20.3046 -243444.5624 21682.7860 48.9376 0.0000 0.0000 -219388.2681 0.0000 -219388.2681 -219388.2681 0.0000 17383.9058 -2959.8747 609237.9502 17383.9058 -2959.8747 PRESSURE: 718 17261.1 -61.4168 -0.30474 -53.5138 17448.6 -53.1412 1.31945 -87.3959 17560.6 GPRESSURE: 718 -2765.87 -9.90639 13.9459 -14.4633 -3000.68 -2.15929 32.3329 47.8973 -3039.43 ENERGY: 718 216.8721 567.3402 1592.2235 21.7518 -243604.6983 21771.4384 49.2760 0.0000 0.0000 -219385.7964 0.0000 -219385.7964 -219385.7964 0.0000 17423.4389 -2935.3268 609237.9502 17423.4389 -2935.3268 LINE MINIMIZER BRACKET: DX 0.000884743 0.000884743 DU -136.958 2.47177 DUDX -233594 -75965.6 81141.8 PRESSURE: 719 17242 -54.0993 5.03854 -46.5488 17433.9 -50.6465 5.98154 -85.0816 17533.8 GPRESSURE: 719 -2777.2 -0.947557 19.403 -3.22726 -3007.13 4.68978 36.6249 48.2514 -3059.23 ENERGY: 719 184.6025 549.8512 1591.5331 20.5312 -243523.8456 21723.7862 49.0719 0.0000 0.0000 -219404.4694 0.0000 -219404.4694 -219404.4694 0.0000 17403.2389 -2947.8525 609237.9502 17403.2389 -2947.8525 LINE MINIMIZER BRACKET: DX 0.000426679 0.000458063 DU -16.2013 18.6731 DUDX -75965.6 -255.582 81141.8 PRESSURE: 720 17243.9 -54.8283 4.47958 -47.2435 17435.4 -50.8908 5.49093 -85.3092 17536.6 GPRESSURE: 720 -2793.93 -0.649104 15.2521 -0.609322 -3011.59 -4.08224 32.7487 42.9653 -3052.01 TIMING: 720 CPU: 2.40418, 0.00312878/step Wall: 2.40418, 0.00312878/step, 0.00111246 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 186.9582 551.2186 1591.5938 20.6060 -243532.1771 21728.3777 49.0895 0.0000 0.0000 -219404.3334 0.0000 -219404.3334 -219404.3334 0.0000 17405.2789 -2952.5120 609237.9502 17405.2789 -2952.5120 LINE MINIMIZER BRACKET: DX 0.000426679 4.58063e-05 DU -16.2013 0.136018 DUDX -75965.6 -255.582 7870 PRESSURE: 721 17242.2 -54.1753 4.97588 -46.6222 17434 -50.6718 5.92574 -85.1043 17534.1 GPRESSURE: 721 -2794.93 0.150642 15.7434 0.392629 -3012.18 -3.47201 33.1258 42.9854 -3053.83 ENERGY: 721 184.8293 549.9841 1591.5391 20.5383 -243524.7042 21724.2477 49.0736 0.0000 0.0000 -219404.4922 0.0000 -219404.4922 -219404.4922 0.0000 17403.4419 -2953.6466 609237.9502 17403.4419 -2953.6466 LINE MINIMIZER BRACKET: DX 4.58063e-06 4.12257e-05 DU -0.0227486 0.158766 DUDX -255.582 556.909 7870 PRESSURE: 722 17242.2 -54.1593 4.97977 -46.6061 17434 -50.6646 5.92919 -85.0987 17534.1 GPRESSURE: 722 -2794.94 0.166967 15.7472 0.413306 -3012.2 -3.46086 33.1292 42.9909 -3053.84 ENERGY: 722 184.8065 549.9707 1591.5385 20.5375 -243524.6113 21724.2000 49.0734 0.0000 0.0000 -219404.4845 0.0000 -219404.4845 -219404.4845 0.0000 17403.4213 -2953.6595 609237.9502 17403.4213 -2953.6595 LINE MINIMIZER BRACKET: DX 4.58063e-07 4.12257e-05 DU -0.00764212 0.158766 DUDX 475.444 556.909 7870 PRESSURE: 723 17242.2 -54.1754 4.97561 -46.6223 17434 -50.6719 5.92576 -85.1045 17534.1 GPRESSURE: 723 -2794.93 0.150522 15.7432 0.392554 -3012.18 -3.47216 33.1258 42.9852 -3053.83 ENERGY: 723 184.8293 549.9841 1591.5391 20.5383 -243524.7041 21724.2476 49.0736 0.0000 0.0000 -219404.4922 0.0000 -219404.4922 -219404.4922 0.0000 17403.4418 -2953.6467 609237.9502 17403.4418 -2953.6467 LINE MINIMIZER REDUCING GRADIENT FROM 214977 TO 214.977 PRESSURE: 724 17273.1 -44.6119 -0.737984 -36.4712 17458.6 -50.2896 1.66654 -84.3031 17564.5 GPRESSURE: 724 -2773.98 10.2418 15.5294 13.4838 -3000.22 2.13223 30.4228 46.3861 -3042.14 ENERGY: 724 169.3369 542.0359 1590.7213 18.9875 -243686.1298 21793.8474 49.1953 0.0000 0.0000 -219522.0056 0.0000 -219522.0056 -219522.0056 0.0000 17432.0439 -2938.7823 609237.9502 17432.0439 -2938.7823 PRESSURE: 725 17300.1 -36.6924 -10.1566 -27.9671 17481.1 -54.8788 -6.29571 -88.4723 17589.9 GPRESSURE: 725 -2755.89 18.4616 10.5116 25.249 -2990.18 2.71742 21.3179 45.3607 -3035.04 ENERGY: 725 232.6695 566.8310 1591.1764 20.8542 -243833.1837 21876.1468 49.5316 0.0000 0.0000 -219495.9742 0.0000 -219495.9742 -219495.9742 0.0000 17457.0240 -2927.0365 609237.9502 17457.0240 -2927.0365 LINE MINIMIZER BRACKET: DX 0.000877342 0.000877342 DU -117.513 26.0314 DUDX -214977 -52633.1 111412 PRESSURE: 726 17282.1 -41.9146 -3.34221 -33.5872 17466 -51.1819 -0.470266 -85.0611 17573 GPRESSURE: 726 -2767.97 13.0679 14.421 17.3578 -2996.77 2.88489 28.2802 46.5297 -3039.47 ENERGY: 726 180.9443 546.5007 1590.7205 19.2129 -243734.7329 21818.6965 49.2794 0.0000 0.0000 -219529.3787 0.0000 -219529.3787 -219529.3787 0.0000 17440.3951 -2934.7347 609237.9502 17440.3951 -2934.7347 LINE MINIMIZER BRACKET: DX 0.000280529 0.000596813 DU -7.37307 33.4045 DUDX -52633.1 -322.824 111412 PRESSURE: 727 17284 -41.3589 -3.94153 -32.9914 17467.6 -51.4431 -0.97059 -85.2934 17574.8 GPRESSURE: 727 -2766.72 13.6472 14.1312 18.1716 -2996.08 2.97189 27.7388 46.4981 -3038.95 ENERGY: 727 184.4594 547.8734 1590.7385 19.3061 -243744.8846 21824.1526 49.3002 0.0000 0.0000 -219529.0544 0.0000 -219529.0544 -219529.0544 0.0000 17442.1201 -2933.9184 609237.9502 17442.1201 -2933.9184 LINE MINIMIZER BRACKET: DX 0.000280529 5.96813e-05 DU -7.37307 0.324278 DUDX -52633.1 -322.824 10830.8 PRESSURE: 728 17282.3 -41.8494 -3.39411 -33.5171 17466.2 -51.2145 -0.513653 -85.0899 17573.2 GPRESSURE: 728 -2767.85 13.1336 14.3973 17.4514 -2996.7 2.88515 28.2388 46.5176 -3039.42 ENERGY: 728 181.2792 546.6313 1590.7220 19.2215 -243735.7753 21819.2386 49.2815 0.0000 0.0000 -219529.4012 0.0000 -219529.4012 -219529.4012 0.0000 17440.5636 -2934.6564 609237.9502 17440.5636 -2934.6564 LINE MINIMIZER BRACKET: DX 5.96813e-06 5.37132e-05 DU -0.0225116 0.34679 DUDX -322.824 791.713 10830.8 PRESSURE: 729 17282.3 -41.8531 -3.38826 -33.5219 17466.2 -51.2112 -0.507853 -85.0862 17573.2 GPRESSURE: 729 -2767.85 13.1331 14.4019 17.4441 -2996.71 2.88735 28.2405 46.5194 -3039.41 ENERGY: 729 181.2456 546.6182 1590.7218 19.2206 -243735.6276 21819.1844 49.2813 0.0000 0.0000 -219529.3556 0.0000 -219529.3556 -219529.3556 0.0000 17440.5575 -2934.6542 609237.9502 17440.5575 -2934.6542 LINE MINIMIZER BRACKET: DX 5.96813e-07 5.37132e-05 DU -0.04552 0.34679 DUDX 679.925 791.713 10830.8 PRESSURE: 730 17282.3 -41.8492 -3.3939 -33.5172 17466.2 -51.2144 -0.513549 -85.0899 17573.2 GPRESSURE: 730 -2767.85 13.1338 14.3975 17.4513 -2996.7 2.88532 28.239 46.5176 -3039.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 181.2792 546.6313 1590.7220 19.2215 -243735.7753 21819.2388 49.2815 0.0000 0.0000 -219529.4010 0.0000 -219529.4010 -219529.4010 0.0000 17440.5638 -2934.6562 609237.9502 17440.5638 -2934.6562 LINE MINIMIZER REDUCING GRADIENT FROM 198915 TO 198.915 PRESSURE: 731 17320.3 -44.2095 -1.93852 -35.354 17507.8 -64.1612 2.46857 -97.4451 17596.2 GPRESSURE: 731 -2737.86 7.94807 21.076 12.175 -2963.25 -8.50291 31.5212 31.3694 -3029.12 ENERGY: 731 172.4874 539.4779 1590.1644 20.0928 -243903.0590 21883.5681 49.4099 0.0000 0.0000 -219647.8584 0.0000 -219647.8584 -219647.8584 0.0000 17474.7378 -2910.0768 609237.9502 17474.7378 -2910.0768 PRESSURE: 732 17352.9 -48.1612 -4.34414 -38.7855 17545 -79.0559 1.5878 -111.746 17615.2 GPRESSURE: 732 -2712.74 1.94874 22.9275 5.98209 -2934.32 -22.308 29.3198 13.9402 -3021.47 ENERGY: 732 243.0665 560.6901 1590.4186 24.8843 -244055.3523 21959.5138 49.7599 0.0000 0.0000 -219627.0192 0.0000 -219627.0192 -219627.0192 0.0000 17504.3760 -2889.5108 609237.9502 17504.3760 -2889.5108 LINE MINIMIZER BRACKET: DX 0.000944777 0.000944777 DU -118.457 20.8392 DUDX -198915 -51858.4 96405.9 PRESSURE: 733 17332.2 -45.4273 -2.36239 -36.3885 17521.4 -69.2046 2.57901 -102.28 17603.3 GPRESSURE: 733 -2728.59 5.9234 22.2597 10.0983 -2952.54 -13.1314 31.3858 25.4606 -3026.16 ENERGY: 733 188.2989 543.6110 1590.1737 21.3037 -243958.2105 21908.8324 49.5075 0.0000 0.0000 -219656.4833 0.0000 -219656.4833 -219656.4833 0.0000 17485.6270 -2902.4290 609237.9502 17485.6270 -2902.4290 LINE MINIMIZER BRACKET: DX 0.000331422 0.000613354 DU -8.62491 29.4641 DUDX -51858.4 -3.18686 96405.9 LINE MINIMIZER REDUCING GRADIENT FROM 228049 TO 228.049 PRESSURE: 734 17353.4 -38.6989 -4.31906 -29.2381 17549 -69.865 2.59177 -102.06 17654.2 GPRESSURE: 734 -2726.86 15.6887 17.9099 12.4565 -2940.37 -18.2186 27.5563 30.7392 -2983.86 ENERGY: 734 167.5392 546.2358 1590.3249 23.7827 -244148.3016 21983.3901 49.7226 0.0000 0.0000 -219787.3063 0.0000 -219787.3063 -219787.3063 0.0000 17518.8436 -2883.6954 609237.9502 17518.8436 -2883.6954 PRESSURE: 735 17377.6 -32.8701 -3.97347 -22.9856 17570.9 -64.1866 4.90752 -95.5028 17697.4 GPRESSURE: 735 -2720.9 25.1691 14.6974 14.173 -2932.7 -17.0946 25.0661 41.7966 -2948.77 ENERGY: 735 230.2380 583.4658 1593.0968 31.5450 -244318.3247 22074.3193 50.2115 0.0000 0.0000 -219755.4483 0.0000 -219755.4483 -219755.4483 0.0000 17548.6124 -2867.4550 609237.9502 17548.6124 -2867.4550 LINE MINIMIZER BRACKET: DX 0.000929999 0.000929999 DU -130.823 31.858 DUDX -228049 -52882.7 122732 PRESSURE: 736 17360.4 -36.7822 -4.44934 -27.1922 17556.3 -68.7606 3.05812 -100.691 17668 GPRESSURE: 736 -2725.54 18.6358 16.8367 13.1033 -2937.49 -18.4929 26.6753 33.5304 -2972.54 ENERGY: 736 177.6533 553.9206 1590.9257 25.6097 -244202.1166 22009.1936 49.8420 0.0000 0.0000 -219794.9718 0.0000 -219794.9718 -219794.9718 0.0000 17528.2062 -2878.5246 609237.9502 17528.2062 -2878.5246 LINE MINIMIZER BRACKET: DX 0.000282199 0.0006478 DU -7.6655 39.5235 DUDX -52882.7 383.476 122732 PRESSURE: 737 17359.7 -36.969 -4.43829 -27.3925 17555.6 -68.891 3.01092 -100.847 17666.6 GPRESSURE: 737 -2725.68 18.3427 16.9487 13.0414 -2937.75 -18.4821 26.7654 33.239 -2973.64 ENERGY: 737 176.2939 553.0071 1590.8545 25.4057 -244196.7862 22006.5424 49.8289 0.0000 0.0000 -219794.8537 0.0000 -219794.8537 -219794.8537 0.0000 17527.2875 -2879.0278 609237.9502 17527.2875 -2879.0278 LINE MINIMIZER BRACKET: DX 2.82199e-05 0.0006478 DU -0.118066 39.5235 DUDX -4951.63 383.476 122732 PRESSURE: 738 17360.3 -36.8107 -4.44488 -27.2213 17556.2 -68.7678 3.05548 -100.697 17667.8 GPRESSURE: 738 -2725.55 18.5939 16.855 13.0862 -2937.5 -18.4834 26.6814 33.5121 -2972.63 ENERGY: 738 177.5138 553.8278 1590.9184 25.5891 -244201.5104 22008.9320 49.8407 0.0000 0.0000 -219794.8887 0.0000 -219794.8887 -219794.8887 0.0000 17528.1263 -2878.5610 609237.9502 17528.1263 -2878.5610 LINE MINIMIZER BRACKET: DX 2.82199e-06 0.0006478 DU -0.0831315 39.5235 DUDX -150.048 383.476 122732 LINE MINIMIZER REDUCING GRADIENT FROM 204193 TO 204.193 PRESSURE: 739 17412.3 -47.6621 4.45657 -37.6883 17609.8 -64.4727 14.2077 -95.5875 17712.6 GPRESSURE: 739 -2689.33 9.76369 24.4535 1.70942 -2897.69 -7.93989 35.8609 38.2905 -2955.73 ENERGY: 739 169.9672 544.4406 1591.9228 24.8516 -244379.1287 22077.4621 50.1161 0.0000 0.0000 -219920.3683 0.0000 -219920.3683 -219920.3683 0.0000 17578.2325 -2847.5829 609237.9502 17578.2325 -2847.5829 PRESSURE: 740 17462.2 -58.2104 12.8479 -47.8434 17663.6 -56.5746 24.8491 -86.8777 17754 GPRESSURE: 740 -2652.79 1.10952 32.6174 -12.2591 -2866.81 8.28499 44.8736 45.9158 -2936.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 240.8765 564.5585 1594.3113 28.7753 -244538.1540 22161.1652 50.5962 0.0000 0.0000 -219897.8709 0.0000 -219897.8709 -219897.8709 0.0000 17626.5988 -2818.8594 609237.9502 17626.5988 -2818.8594 LINE MINIMIZER BRACKET: DX 0.000979558 0.000979558 DU -125.48 22.4974 DUDX -204193 -52060.7 97253.5 PRESSURE: 741 17429.8 -51.3564 7.43498 -41.2467 17628.4 -62.1657 17.966 -92.9997 17727.3 GPRESSURE: 741 -2675.52 7.15857 28.4404 -4.56542 -2892.94 -0.73135 39.5952 40.4737 -2945.75 ENERGY: 741 185.7165 548.1161 1592.5991 25.7234 -244436.4788 22104.7317 50.2594 0.0000 0.0000 -219929.3327 0.0000 -219929.3327 -219929.3327 0.0000 17595.1733 -2838.0710 609237.9502 17595.1733 -2838.0710 LINE MINIMIZER BRACKET: DX 0.000339851 0.000639707 DU -8.96433 31.4617 DUDX -52060.7 34.8544 97253.5 LINE MINIMIZER REDUCING GRADIENT FROM 209815 TO 209.815 PRESSURE: 742 17474.5 -51.4378 -5.11504 -40.7602 17651.7 -55.7186 7.62531 -85.9233 17751.9 GPRESSURE: 742 -2645.82 8.71392 13.3633 -9.86091 -2885.39 5.10075 31.4516 39.6238 -2943.44 ENERGY: 742 176.5053 544.7458 1592.9615 23.6351 -244601.1913 22173.0835 50.5353 0.0000 0.0000 -220039.7248 0.0000 -220039.7248 -220039.7248 0.0000 17626.0183 -2824.8826 609237.9502 17626.0183 -2824.8826 PRESSURE: 743 17514.8 -47.0783 -25.2095 -35.8304 17673.8 -43.9281 -10.2648 -73.5054 17771.6 GPRESSURE: 743 -2619.4 14.4009 -9.4257 -11.0364 -2877.6 15.8638 14.8269 43.474 -2943.88 ENERGY: 743 252.6684 572.0675 1594.7140 23.9727 -244748.8879 22254.3560 50.9754 0.0000 0.0000 -220000.1340 0.0000 -220000.1340 -220000.1340 0.0000 17653.4160 -2813.6295 609237.9502 17653.4160 -2813.6295 LINE MINIMIZER BRACKET: DX 0.000881221 0.000881221 DU -110.392 39.5908 DUDX -209815 -40550 130146 PRESSURE: 744 17484.4 -50.8102 -9.22299 -39.9976 17657 -53.4149 4.03969 -83.4718 17757 GPRESSURE: 744 -2639.26 9.68051 8.63521 -10.5178 -2883.56 7.19258 28.2497 40.1196 -2943.34 ENERGY: 744 186.9116 548.3973 1593.2516 23.4535 -244637.7077 22191.1637 50.6248 0.0000 0.0000 -220043.9052 0.0000 -220043.9052 -220043.9052 0.0000 17632.8162 -2822.0547 609237.9502 17632.8162 -2822.0547 LINE MINIMIZER BRACKET: DX 0.000209023 0.000672197 DU -4.18037 43.7712 DUDX -40550 -226.492 130146 PRESSURE: 745 17487.6 -50.5588 -10.6248 -39.7028 17658.7 -52.6086 2.80515 -82.6174 17758.6 GPRESSURE: 745 -2637.2 10.0391 7.03021 -10.6814 -2883 7.92515 27.1272 40.3338 -2943.34 ENERGY: 745 191.2764 549.9442 1593.3620 23.4261 -244649.3151 22197.1293 50.6555 0.0000 0.0000 -220043.5214 0.0000 -220043.5214 -220043.5214 0.0000 17634.9533 -2821.1773 609237.9502 17634.9533 -2821.1773 LINE MINIMIZER BRACKET: DX 0.000209023 6.72197e-05 DU -4.18037 0.383779 DUDX -40550 -226.492 12771.9 PRESSURE: 746 17484.7 -50.7839 -9.35425 -39.9665 17657.2 -53.3354 3.9239 -83.3871 17757.2 GPRESSURE: 746 -2639.05 9.71622 8.48643 -10.5299 -2883.52 7.26441 28.144 40.1386 -2943.34 ENERGY: 746 187.3258 548.5438 1593.2623 23.4501 -244638.8938 22191.7556 50.6278 0.0000 0.0000 -220043.9284 0.0000 -220043.9284 -220043.9284 0.0000 17633.0285 -2821.9681 609237.9502 17633.0285 -2821.9681 LINE MINIMIZER BRACKET: DX 6.72197e-06 6.04978e-05 DU -0.0232261 0.407005 DUDX -226.492 1073.12 12771.9 PRESSURE: 747 17484.7 -50.7859 -9.34016 -39.9691 17657.1 -53.3395 3.93637 -83.3917 17757.1 GPRESSURE: 747 -2639.09 9.71345 8.50367 -10.5282 -2883.54 7.26108 28.1576 40.1432 -2943.36 ENERGY: 747 187.2764 548.5263 1593.2610 23.4505 -244638.8347 22191.6798 50.6274 0.0000 0.0000 -220044.0132 0.0000 -220044.0132 -220044.0132 0.0000 17632.9849 -2821.9969 609237.9502 17632.9849 -2821.9969 LINE MINIMIZER BRACKET: DX 5.9255e-06 7.96477e-07 DU -0.107954 0.0847274 DUDX -226.492 918.743 1073.12 PRESSURE: 748 17484.7 -50.7951 -9.32665 -39.9786 17657.1 -53.3442 3.94815 -83.3967 17757.1 GPRESSURE: 748 -2639.1 9.70547 8.5177 -10.5336 -2883.55 7.25308 28.1659 40.143 -2943.35 ENERGY: 748 187.2398 548.5133 1593.2601 23.4508 -244638.7061 22191.6249 50.6272 0.0000 0.0000 -220043.9900 0.0000 -220043.9900 -220043.9900 0.0000 17632.9700 -2822.0005 609237.9502 17632.9700 -2822.0005 LINE MINIMIZER BRACKET: DX 5.9255e-07 7.96477e-07 DU -0.0231818 0.0847274 DUDX 804.278 918.743 1073.12 PRESSURE: 749 17484.7 -50.7858 -9.3401 -39.9692 17657.1 -53.3395 3.93637 -83.3918 17757.1 GPRESSURE: 749 -2639.09 9.71352 8.50375 -10.5284 -2883.54 7.26112 28.1575 40.1432 -2943.36 ENERGY: 749 187.2764 548.5263 1593.2610 23.4505 -244638.8347 22191.6798 50.6274 0.0000 0.0000 -220044.0131 0.0000 -220044.0131 -220044.0131 0.0000 17632.9851 -2821.9967 609237.9502 17632.9851 -2821.9967 LINE MINIMIZER REDUCING GRADIENT FROM 215023 TO 215.023 PRESSURE: 750 17491.2 -56.5028 -1.60727 -44.8622 17692.1 -56.3097 13.5243 -85.9072 17808.3 GPRESSURE: 750 -2647.03 5.4919 15.8143 -17.2753 -2862.33 -1.41981 42.2752 31.5301 -2898.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 167.1727 546.7136 1594.0394 20.5928 -244779.8984 22247.9825 50.8651 0.0000 0.0000 -220152.5323 0.0000 -220152.5323 -220152.5323 0.0000 17663.8883 -2802.6565 609237.9502 17663.8883 -2802.6565 PRESSURE: 751 17495.6 -59.0014 6.05866 -46.5355 17725.8 -56.9372 23.0412 -86.0791 17858.8 GPRESSURE: 751 -2656.52 4.42075 22.2235 -20.7404 -2842.74 -6.97569 55.1424 25.8271 -2854.37 ENERGY: 751 203.5286 562.5538 1596.2645 21.9501 -244907.7651 22314.9688 51.2457 0.0000 0.0000 -220157.2536 0.0000 -220157.2536 -220157.2536 0.0000 17693.4099 -2784.5423 609237.9502 17693.4099 -2784.5423 PRESSURE: 752 17498.5 -57.927 13.522 -44.6375 17758.4 -55.2737 32.354 -83.9591 17908.3 GPRESSURE: 752 -2666.74 6.70289 27.5303 -20.9281 -2824.23 -9.01596 66.8518 23.3807 -2811.23 ENERGY: 752 297.7637 595.1754 1599.8680 27.2325 -245022.1005 22392.9782 51.7693 0.0000 0.0000 -220057.3134 0.0000 -220057.3134 -220057.3134 0.0000 17721.7317 -2767.4015 609237.9502 17721.7317 -2767.4015 LINE MINIMIZER BRACKET: DX 0.000745449 0.000745449 DU -4.72136 99.9403 DUDX -76261.7 63922.5 204653 PRESSURE: 753 17493.9 -58.2551 2.57409 -46.1649 17710.6 -56.9588 18.7144 -86.3087 17836 GPRESSURE: 753 -2652.02 4.51801 19.4674 -19.5138 -2851.48 -4.90244 49.4197 28.0415 -2874.38 ENERGY: 753 179.8738 553.0839 1595.0602 20.8296 -244851.2572 22283.1542 51.0548 0.0000 0.0000 -220168.2008 0.0000 -220168.2008 -220168.2008 0.0000 17680.1449 -2792.6263 609237.9502 17680.1449 -2792.6263 LINE MINIMIZER BRACKET: DX 0.000406325 0.000339123 DU -15.6685 10.9471 DUDX -76261.7 -153.147 63922.5 LINE MINIMIZER REDUCING GRADIENT FROM 180362 TO 180.362 PRESSURE: 754 17519 -57.0905 -2.68598 -43.6489 17735.8 -46.6696 15.1276 -75.71 17857.3 GPRESSURE: 754 -2637.15 7.58199 11.7052 -12.4795 -2838.21 11.0303 46.8551 36.1746 -2866.55 ENERGY: 754 169.4510 545.9131 1595.0749 19.9118 -244996.9051 22337.7178 51.2506 0.0000 0.0000 -220277.5860 0.0000 -220277.5860 -220277.5860 0.0000 17704.0394 -2780.6377 609237.9502 17704.0394 -2780.6377 PRESSURE: 755 17542.9 -53.063 -8.90314 -38.2687 17757.1 -36.0978 10.5795 -64.8328 17878.1 GPRESSURE: 755 -2623.33 13.715 2.99762 -2.37426 -2827.51 27.3197 43.218 44.3103 -2859.2 ENERGY: 755 217.4513 560.7653 1595.9086 21.2910 -245128.2316 22402.7384 51.6024 0.0000 0.0000 -220278.4746 0.0000 -220278.4746 -220278.4746 0.0000 17726.0626 -2770.0118 609237.9502 17726.0626 -2770.0118 PRESSURE: 756 17565.8 -45.9729 -15.809 -29.8228 17774.8 -25.4655 5.33243 -53.8903 17898.5 GPRESSURE: 756 -2610.63 22.8845 -6.00947 10.6654 -2818.77 43.3337 39.2213 51.9001 -2851.91 ENERGY: 756 327.6061 596.2305 1597.5883 24.6626 -245245.1329 22478.8908 52.1102 0.0000 0.0000 -220168.0445 0.0000 -220168.0445 -220168.0445 0.0000 17746.3713 -2760.4373 609237.9502 17746.3713 -2760.4373 LINE MINIMIZER BRACKET: DX 0.000901504 0.000901504 DU -0.888576 110.43 DUDX -61890.2 59648.2 183379 PRESSURE: 757 17531.3 -55.4002 -5.81913 -41.2756 17747 -41.2827 12.8424 -70.166 17867.9 GPRESSURE: 757 -2629.96 10.3346 7.38831 -7.70236 -2832.55 19.2092 45.0208 40.3901 -2862.74 ENERGY: 757 186.2559 550.5944 1595.3961 20.3556 -245065.4922 22369.3887 51.4098 0.0000 0.0000 -220292.0918 0.0000 -220292.0918 -220292.0918 0.0000 17715.4297 -2775.0813 609237.9502 17715.4297 -2775.0813 LINE MINIMIZER BRACKET: DX 0.00045808 0.000443425 DU -14.5058 13.6172 DUDX -61890.2 -717.738 59648.2 PRESSURE: 758 17532.5 -55.1975 -6.114 -41.0054 17748.1 -40.7711 12.6296 -69.6396 17869 GPRESSURE: 758 -2629.25 10.6446 6.96888 -7.19705 -2832 20.0033 44.8506 40.7813 -2862.37 ENERGY: 758 188.7044 551.3563 1595.4382 20.4272 -245071.8509 22372.6080 51.4273 0.0000 0.0000 -220291.8894 0.0000 -220291.8894 -220291.8894 0.0000 17716.5295 -2774.5414 609237.9502 17716.5295 -2774.5414 LINE MINIMIZER BRACKET: DX 0.00045808 4.43425e-05 DU -14.5058 0.202425 DUDX -61890.2 -717.738 5269.75 PRESSURE: 759 17531.5 -55.3708 -5.83969 -41.239 17747.1 -41.2322 12.8298 -70.1149 17868 GPRESSURE: 759 -2629.88 10.3735 7.35643 -7.64068 -2832.47 19.2857 45.0151 40.4245 -2862.7 ENERGY: 759 186.4942 550.6681 1595.4002 20.3625 -245066.0857 22369.7101 51.4115 0.0000 0.0000 -220292.0391 0.0000 -220292.0391 -220292.0391 0.0000 17715.5478 -2775.0192 609237.9502 17715.5478 -2775.0192 LINE MINIMIZER BRACKET: DX 0.00045808 4.43425e-06 DU -14.5058 0.0527307 DUDX -61890.2 -717.738 -119.155 PRESSURE: 760 17531.3 -55.4 -5.81919 -41.2761 17747 -41.2817 12.8422 -70.1662 17867.9 GPRESSURE: 760 -2633.12 7.81526 9.71965 -12.5434 -2828.64 18.1765 45.3031 42.0888 -2863.41 TIMING: 760 CPU: 2.52936, 0.00312946/step Wall: 2.52935, 0.00312946/step, 0.00107793 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 186.2559 550.5943 1595.3961 20.3556 -245065.4918 22369.3889 51.4098 0.0000 0.0000 -220292.0913 0.0000 -220292.0913 -220292.0913 0.0000 17715.4301 -2775.0584 609237.9502 17715.4301 -2775.0584 LINE MINIMIZER REDUCING GRADIENT FROM 211225 TO 211.225 PRESSURE: 761 17565 -47.7549 0.957365 -31.9673 17772.1 -48.9172 21.4294 -77.3805 17893.5 GPRESSURE: 761 -2607.63 16.2775 19.5989 -6.00459 -2814.79 13.0905 62.1138 36.3132 -2847.13 ENERGY: 761 171.8649 548.9173 1595.1451 21.0904 -245239.2514 22440.1908 51.6969 0.0000 0.0000 -220410.3461 0.0000 -220410.3461 -220410.3461 0.0000 17743.5290 -2756.5171 609237.9502 17743.5290 -2756.5171 PRESSURE: 762 17595.7 -39.4968 5.57113 -22.0442 17796 -58.3139 27.8516 -86.3554 17920.1 GPRESSURE: 762 -2582.64 25.323 26.5379 0.879108 -2801.44 6.17017 76.3168 28.2572 -2829.36 ENERGY: 762 236.9056 581.4275 1596.7937 25.8555 -245391.1675 22529.5924 52.2504 0.0000 0.0000 -220368.3424 0.0000 -220368.3424 -220368.3424 0.0000 17770.6140 -2737.8124 609237.9502 17770.6140 -2737.8124 LINE MINIMIZER BRACKET: DX 0.000940372 0.000940372 DU -118.255 42.0037 DUDX -211225 -40572.3 131463 PRESSURE: 763 17572.5 -45.8436 2.27739 -29.6565 17777.8 -51.0033 23.1802 -79.3662 17899.7 GPRESSURE: 763 -2601.67 18.361 21.5528 -4.40746 -2811.66 11.5973 65.7573 34.6054 -2843.18 ENERGY: 763 180.1037 553.5452 1595.4220 21.8902 -245277.4189 22459.6870 51.8044 0.0000 0.0000 -220414.9665 0.0000 -220414.9665 -220414.9665 0.0000 17750.0037 -2752.1720 609237.9502 17750.0037 -2752.1720 LINE MINIMIZER BRACKET: DX 0.000223799 0.000716572 DU -4.6204 46.6241 DUDX -40572.3 -43.8317 131463 LINE MINIMIZER REDUCING GRADIENT FROM 176467 TO 176.467 PRESSURE: 764 17596.7 -56.4662 24.1673 -38.7347 17833.6 -57.5665 46.5364 -85.4023 17952 GPRESSURE: 764 -2592.48 3.98502 45.0164 -22.1183 -2771.15 7.1466 92.1919 32.0182 -2798.12 ENERGY: 764 185.9917 555.3975 1596.1322 21.2119 -245456.2648 22533.1926 52.1919 0.0000 0.0000 -220512.1469 0.0000 -220512.1469 -220512.1469 0.0000 17794.0918 -2720.5813 609237.9502 17794.0918 -2720.5813 PRESSURE: 765 17612.1 -69.1868 40.672 -49.9057 17888.2 -65.8846 64.5076 -93.1921 18004.2 GPRESSURE: 765 -2589.27 -12.4788 62.4733 -41.9612 -2731.8 0.134508 112.53 26.7468 -2751.28 ENERGY: 765 318.0499 597.1900 1598.2833 25.3367 -245610.4387 22627.9990 52.8664 0.0000 0.0000 -220390.7133 0.0000 -220390.7133 -220390.7133 0.0000 17834.8386 -2690.7849 609237.9502 17834.8386 -2690.7849 LINE MINIMIZER BRACKET: DX 0.00116513 0.00116513 DU -97.1805 121.434 DUDX -176467 10219.9 199848 PRESSURE: 766 17594.7 -55.3176 22.2064 -37.7383 17828.1 -56.8198 44.4272 -84.7076 17946.8 GPRESSURE: 766 -2593.1 5.51829 42.9359 -20.244 -2775.13 7.70231 89.8002 32.4055 -2802.66 ENERGY: 766 179.6632 553.4307 1595.9984 21.0923 -245439.4889 22524.9324 52.1402 0.0000 0.0000 -220512.2318 0.0000 -220512.2318 -220512.2318 0.0000 17789.8618 -2723.6267 609237.9502 17789.8618 -2723.6267 LINE MINIMIZER BRACKET: DX 0.00104862 0.000116513 DU -97.2653 0.0848578 DUDX -176467 -8621.09 10219.9 PRESSURE: 767 17595.6 -55.8447 23.1255 -38.1954 17830.6 -57.1529 45.4149 -85.0172 17949.2 GPRESSURE: 767 -2592.81 4.81909 43.9192 -21.1027 -2773.3 7.4547 90.9158 32.2362 -2800.58 ENERGY: 767 182.4223 554.2842 1596.0576 21.1408 -245447.3052 22528.7108 52.1637 0.0000 0.0000 -220512.5258 0.0000 -220512.5258 -220512.5258 0.0000 17791.8019 -2722.2334 609237.9502 17791.8019 -2722.2334 LINE MINIMIZER BRACKET: DX 5.37184e-05 6.27947e-05 DU -0.294004 0.378862 DUDX -8621.09 35.85 10219.9 LINE MINIMIZER REDUCING GRADIENT FROM 194373 TO 194.373 PRESSURE: 768 17625.1 -35.0443 21.3093 -16.1816 17845.2 -58.5916 44.4656 -86.0104 17983.1 GPRESSURE: 768 -2580.46 21.7644 35.721 -1.24489 -2777.47 6.34639 85.0443 30.0546 -2781.19 ENERGY: 768 170.0847 546.9278 1596.4789 20.5831 -245597.9031 22587.1066 52.4075 0.0000 0.0000 -220624.3145 0.0000 -220624.3145 -220624.3145 0.0000 17817.8047 -2713.0392 609237.9502 17817.8047 -2713.0392 PRESSURE: 769 17653.4 -13.5774 18.5098 6.50032 17858.3 -57.273 42.534 -84.2501 18018.5 GPRESSURE: 769 -2567.52 38.8523 26.2763 18.9556 -2781.83 7.19586 77.9663 29.8831 -2759.23 ENERGY: 769 207.7121 564.3061 1598.6219 25.1688 -245731.0425 22658.8206 52.8137 0.0000 0.0000 -220623.5994 0.0000 -220623.5994 -220623.5994 0.0000 17843.3962 -2702.8599 609237.9502 17843.3962 -2702.8599 LINE MINIMIZER BRACKET: DX 0.000863207 0.000863207 DU -111.789 0.715145 DUDX -194373 -64375.3 66273.2 PRESSURE: 770 17639.2 -24.5219 20.029 -5.05885 17851.8 -58.2883 43.6148 -85.488 18000.4 GPRESSURE: 770 -2574.22 30.1865 31.1807 8.67449 -2779.64 6.52509 81.6636 29.7245 -2770.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 182.4140 552.3895 1597.3167 22.2445 -245665.8525 22620.7814 52.5877 0.0000 0.0000 -220638.1187 0.0000 -220638.1187 -220638.1187 0.0000 17830.4533 -2708.1876 609237.9502 17830.4533 -2708.1876 LINE MINIMIZER BRACKET: DX 0.000426119 0.000437087 DU -13.8042 14.5193 DUDX -64375.3 25.6366 66273.2 LINE MINIMIZER REDUCING GRADIENT FROM 186161 TO 186.161 PRESSURE: 771 17690.1 -26.5861 40.0825 -5.94092 17889.2 -62.5118 64.3941 -89.2402 18033.3 GPRESSURE: 771 -2536.68 19.007 51.2962 4.81328 -2753.96 -0.327023 98.4148 23.5217 -2753.09 ENERGY: 771 168.6319 548.9318 1597.3821 21.1718 -245812.0282 22682.0672 52.8586 0.0000 0.0000 -220740.9849 0.0000 -220740.9849 -220740.9849 0.0000 17870.8467 -2681.2445 609237.9502 17870.8467 -2681.2445 PRESSURE: 772 17743.4 -25.8213 59.0587 -3.98815 17921.7 -60.4526 84.0969 -86.7115 18065.4 GPRESSURE: 772 -2495.57 10.7947 68.6099 3.79358 -2733.28 -1.44758 112.452 23.1111 -2735.74 ENERGY: 772 221.7528 570.7866 1598.7223 22.8772 -245940.4899 22756.7772 53.2740 0.0000 0.0000 -220716.2997 0.0000 -220716.2997 -220716.2997 0.0000 17910.1884 -2654.8628 609237.9502 17910.1884 -2654.8628 LINE MINIMIZER BRACKET: DX 0.000899266 0.000899266 DU -102.866 24.6852 DUDX -186161 -42961.7 97803.6 PRESSURE: 773 17706 -26.6913 45.9985 -5.68228 17899.6 -62.5473 70.5313 -89.1349 18043.1 GPRESSURE: 773 -2524.54 16.1598 56.8934 4.15882 -2747.18 -1.27292 103.003 22.7724 -2747.8 ENERGY: 773 177.8912 552.8804 1597.6581 21.4234 -245853.1242 22703.3874 52.9700 0.0000 0.0000 -220746.9137 0.0000 -220746.9137 -220746.9137 0.0000 17882.9277 -2673.1744 609237.9502 17882.9277 -2673.1744 LINE MINIMIZER BRACKET: DX 0.000274342 0.000624924 DU -5.92883 30.614 DUDX -42961.7 287.3 97803.6 PRESSURE: 774 17704.4 -26.6949 45.4066 -5.72215 17898.6 -62.5624 69.918 -89.1644 18042.1 GPRESSURE: 774 -2525.77 16.4338 56.3382 4.21138 -2747.84 -1.19487 102.549 22.8324 -2748.33 ENERGY: 774 176.6870 552.3770 1597.6252 21.3872 -245849.0969 22701.1963 52.9583 0.0000 0.0000 -220746.8659 0.0000 -220746.8659 -220746.8659 0.0000 17881.7224 -2673.9803 609237.9502 17881.7224 -2673.9803 LINE MINIMIZER BRACKET: DX 2.74342e-05 0.000624924 DU -0.0477866 30.614 DUDX -4031.26 287.3 97803.6 PRESSURE: 775 17705.9 -26.6869 45.9332 -5.68127 17899.5 -62.5512 70.4642 -89.1386 18043 GPRESSURE: 775 -2524.67 16.1915 56.8288 4.1714 -2747.25 -1.26484 102.949 22.781 -2747.85 ENERGY: 775 177.7680 552.8290 1597.6547 21.4197 -245852.7152 22703.1660 52.9688 0.0000 0.0000 -220746.9090 0.0000 -220746.9090 -220746.9090 0.0000 17882.8050 -2673.2575 609237.9502 17882.8050 -2673.2575 LINE MINIMIZER BRACKET: DX 2.74342e-06 0.000624924 DU -0.00475463 30.614 DUDX -143.943 287.3 97803.6 LINE MINIMIZER REDUCING GRADIENT FROM 190084 TO 190.084 PRESSURE: 776 17730.5 -25.3954 43.1536 -3.4211 17924.5 -52.7172 68.1948 -78.9185 18061.4 GPRESSURE: 776 -2512.22 14.0284 52.2135 5.94906 -2736.77 9.75678 94.5034 36.3772 -2745.25 ENERGY: 776 164.9283 551.2638 1597.0911 19.6990 -245964.7525 22746.2799 53.1871 0.0000 0.0000 -220832.3033 0.0000 -220832.3033 -220832.3033 0.0000 17905.4453 -2664.7478 609237.9502 17905.4453 -2664.7478 PRESSURE: 777 17748.8 -23.3906 35.9718 -0.443321 17951.6 -42.0089 61.5235 -67.8229 18079.2 GPRESSURE: 777 -2504.81 13.3275 42.8326 9.22954 -2724.23 21.2117 81.3973 50.2869 -2742.27 ENERGY: 777 202.2147 563.1922 1597.0305 19.8012 -246066.1745 22797.2167 53.5008 0.0000 0.0000 -220833.2184 0.0000 -220833.2184 -220833.2184 0.0000 17926.5153 -2657.1018 609237.9502 17926.5153 -2657.1018 PRESSURE: 778 17760.8 -20.7957 24.393 3.12232 17980.9 -30.4492 50.4555 -55.8775 18096.6 GPRESSURE: 778 -2502.53 14.0032 28.7472 13.9523 -2709.49 32.9666 63.6628 64.3674 -2738.61 ENERGY: 778 290.2325 588.4295 1597.5194 22.2878 -246157.0146 22856.3039 53.9099 0.0000 0.0000 -220748.3316 0.0000 -220748.3316 -220748.3316 0.0000 17946.0902 -2650.2114 609237.9502 17946.0902 -2650.2114 LINE MINIMIZER BRACKET: DX 0.000668444 0.000668444 DU -0.915156 84.8868 DUDX -65132.1 61716.1 190189 PRESSURE: 779 17740.6 -24.4753 40.0267 -2.00373 17938.1 -47.3566 65.3285 -73.3598 18070.5 GPRESSURE: 779 -2507.82 13.4985 47.9981 7.41984 -2730.64 15.5654 88.3882 43.4419 -2743.79 ENERGY: 779 177.6557 555.6617 1596.9952 19.4937 -246017.9033 22771.2987 53.3354 0.0000 0.0000 -220843.4629 0.0000 -220843.4629 -220843.4629 0.0000 17916.3874 -2660.7504 609237.9502 17916.3874 -2660.7504 LINE MINIMIZER BRACKET: DX 0.000341475 0.000326968 DU -11.1596 10.2445 DUDX -65132.1 -604.76 61716.1 PRESSURE: 780 17741.5 -24.3732 39.6641 -1.85441 17939.4 -46.837 64.9897 -72.8221 18071.4 GPRESSURE: 780 -2506.8 11.5619 49.744 10.6918 -2730.3 13.9292 82.815 42.4924 -2746.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 179.5655 556.2677 1596.9930 19.5011 -246022.8646 22773.8066 53.3509 0.0000 0.0000 -220843.3799 0.0000 -220843.3799 -220843.3799 0.0000 17917.4128 -2661.1397 609237.9502 17917.4128 -2661.1397 LINE MINIMIZER BRACKET: DX 0.000341475 3.26968e-05 DU -11.1596 0.0830802 DUDX -65132.1 -604.76 5604.25 PRESSURE: 781 17740.7 -24.4559 39.9921 -1.97973 17938.2 -47.3086 65.2954 -73.3103 18070.6 GPRESSURE: 781 -2507.1 11.5982 50.1693 10.5515 -2730.86 13.4268 83.4017 41.8823 -2746.45 ENERGY: 781 177.8413 555.7208 1596.9949 19.4942 -246018.4104 22771.5521 53.3369 0.0000 0.0000 -220843.4701 0.0000 -220843.4701 -220843.4701 0.0000 17916.4899 -2661.4713 609237.9502 17916.4899 -2661.4713 LINE MINIMIZER BRACKET: DX 3.26968e-06 2.94272e-05 DU -0.00716823 0.0902484 DUDX -604.76 16.288 5604.25 LINE MINIMIZER REDUCING GRADIENT FROM 181224 TO 181.224 PRESSURE: 782 17777.6 -4.09133 44.1702 20.0853 17970.5 -50.4791 70.2686 -75.7615 18118.8 GPRESSURE: 782 -2484.8 30.4477 55.5218 33.3219 -2716.88 3.06508 88.2 36.7515 -2711.93 ENERGY: 782 171.5148 547.2016 1596.5204 20.3538 -246201.6626 22848.1640 53.7482 0.0000 0.0000 -220964.1599 0.0000 -220964.1599 -220964.1599 0.0000 17955.6417 -2637.8703 609237.9502 17955.6417 -2637.8703 PRESSURE: 783 17811.1 17.9343 47.7085 43.8129 18006.8 -47.8018 74.6048 -72.3618 18170.7 GPRESSURE: 783 -2464.29 51.0707 60.5488 58.0087 -2695.99 -2.24341 92.303 36.8044 -2672.06 ENERGY: 783 243.0798 575.4246 1598.3023 31.9460 -246353.5930 22949.3386 54.4421 0.0000 0.0000 -220901.0594 0.0000 -220901.0594 -220901.0594 0.0000 17996.2134 -2610.7820 609237.9502 17996.2134 -2610.7820 LINE MINIMIZER BRACKET: DX 0.00117467 0.00117467 DU -120.69 63.1004 DUDX -181224 -24327.9 132929 PRESSURE: 784 17783 -0.746985 44.7772 23.6943 17975.9 -50.4902 70.9997 -75.6602 18126.7 GPRESSURE: 784 -2481.48 33.5887 56.2904 37.0737 -2714.12 1.90765 88.874 36.389 -2706.11 ENERGY: 784 177.5976 549.1993 1596.6605 21.4756 -246227.3446 22862.2491 53.8377 0.0000 0.0000 -220966.3247 0.0000 -220966.3247 -220966.3247 0.0000 17961.8614 -2633.9051 609237.9502 17961.8614 -2633.9051 LINE MINIMIZER BRACKET: DX 0.000183081 0.000991588 DU -2.16483 65.2652 DUDX -24327.9 18.7993 132929 LINE MINIMIZER REDUCING GRADIENT FROM 176501 TO 176.501 PRESSURE: 785 17831.4 -2.06385 65.4336 23.6915 18007.2 -51.1623 92.2055 -75.526 18150.1 GPRESSURE: 785 -2443.2 29.7445 89.9419 38.3871 -2684.04 4.15866 114.243 33.1533 -2696.69 ENERGY: 785 181.8199 547.6776 1597.4872 21.3195 -246393.7980 22931.9670 54.2093 0.0000 0.0000 -221059.3175 0.0000 -221059.3175 -221059.3175 0.0000 17996.2283 -2607.9796 609237.9502 17996.2283 -2607.9796 PRESSURE: 786 17880.2 -4.49069 82.9594 22.5791 18033.1 -51.4064 110.28 -74.9646 18172.3 GPRESSURE: 786 -2402.7 24.4573 119.114 38.1246 -2657.45 7.12844 134.944 29.92 -2688.87 ENERGY: 786 300.8596 589.9155 1599.6234 24.8293 -246532.0165 23022.7025 54.8526 0.0000 0.0000 -220939.2336 0.0000 -220939.2336 -220939.2336 0.0000 18028.5010 -2583.0103 609237.9502 18028.5010 -2583.0103 LINE MINIMIZER BRACKET: DX 0.00112577 0.00112577 DU -92.9928 120.084 DUDX -176501 11970.9 201865 PRESSURE: 787 17826.6 -1.89879 63.5616 23.7234 18004.3 -51.1271 90.2773 -75.5716 18147.8 GPRESSURE: 787 -2447.04 30.1976 86.7303 38.3345 -2686.89 3.94738 111.934 33.5115 -2697.58 ENERGY: 787 176.2252 545.8160 1597.3413 21.1815 -246378.3483 22924.0793 54.1598 0.0000 0.0000 -221059.5451 0.0000 -221059.5451 -221059.5451 0.0000 17992.9266 -2610.5037 609237.9502 17992.9266 -2610.5037 LINE MINIMIZER BRACKET: DX 0.0010132 0.000112577 DU -93.2205 0.227619 DUDX -176501 -7119.17 11970.9 PRESSURE: 788 17828.5 -1.96063 64.3106 23.7132 18005.5 -51.1535 91.0489 -75.5654 18148.7 GPRESSURE: 788 -2445.51 30.0304 87.9638 38.3684 -2685.77 4.03503 112.845 33.3756 -2697.25 ENERGY: 788 178.2606 546.4737 1597.3967 21.2300 -246384.3570 22927.1310 54.1787 0.0000 0.0000 -221059.6864 0.0000 -221059.6864 -221059.6864 0.0000 17994.2316 -2609.5093 609237.9502 17994.2316 -2609.5093 LINE MINIMIZER BRACKET: DX 4.38383e-05 6.8739e-05 DU -0.141265 0.368883 DUDX -7119.17 246.558 11970.9 PRESSURE: 789 17828.3 -1.95697 64.2395 23.713 18005.4 -51.1606 90.9751 -75.5755 18148.6 GPRESSURE: 789 -2445.67 30.0423 87.8489 38.3642 -2685.88 4.01892 112.758 33.3796 -2697.27 ENERGY: 789 178.0492 546.4049 1597.3910 21.2249 -246383.7550 22926.8244 54.1768 0.0000 0.0000 -221059.6838 0.0000 -221059.6838 -221059.6838 0.0000 17994.1025 -2609.6078 609237.9502 17994.1025 -2609.6078 LINE MINIMIZER BRACKET: DX 4.38383e-06 6.8739e-05 DU -0.00265289 0.368883 DUDX -490.31 246.558 11970.9 PRESSURE: 790 17828.5 -1.95797 64.3007 23.7152 18005.5 -51.1534 91.0377 -75.5669 18148.7 GPRESSURE: 790 -2445.54 30.0352 87.9516 38.3686 -2685.8 4.03098 112.831 33.3757 -2697.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 178.2299 546.4637 1597.3958 21.2292 -246384.2961 22927.0858 54.1785 0.0000 0.0000 -221059.7133 0.0000 -221059.7133 -221059.7133 0.0000 17994.2074 -2609.5298 609237.9502 17994.2074 -2609.5298 LINE MINIMIZER BRACKET: DX 3.74931e-06 6.34528e-07 DU -0.0294998 0.0268469 DUDX -490.31 139.75 246.558 LINE MINIMIZER REDUCING GRADIENT FROM 167518 TO 167.518 PRESSURE: 791 17836.1 1.77915 50.2984 27.9017 18011.2 -42.2911 77.3711 -66.1399 18154.6 GPRESSURE: 791 -2447.59 34.2895 76.3804 45.9556 -2686.92 18.1391 95.3236 47.0381 -2700.6 ENERGY: 791 167.9623 543.8747 1597.2734 18.6852 -246485.4187 22962.0928 54.3237 0.0000 0.0000 -221141.2066 0.0000 -221141.2066 -221141.2066 0.0000 18000.6133 -2611.7067 609237.9502 18000.6133 -2611.7067 PRESSURE: 792 17841.8 8.46064 36.5261 35.0326 18014.8 -32.8314 63.9332 -56.1133 18162.8 GPRESSURE: 792 -2450.62 41.7487 64.729 56.8241 -2689.67 32.4139 78.0239 60.7451 -2700.54 ENERGY: 792 191.4814 552.1024 1597.6879 18.9903 -246577.1182 23004.1288 54.5383 0.0000 0.0000 -221158.1890 0.0000 -221158.1890 -221158.1890 0.0000 18006.4675 -2613.6106 609237.9502 18006.4675 -2613.6106 PRESSURE: 793 17845.9 18.0309 23.1984 45.0521 18016.2 -22.8932 50.941 -45.6113 18173.4 GPRESSURE: 793 -2454.52 52.4055 53.1413 70.9621 -2694.07 46.757 61.141 74.4089 -2696.83 ENERGY: 793 249.0068 570.9156 1598.6734 22.9662 -246659.2559 23053.3997 54.8221 0.0000 0.0000 -221109.4721 0.0000 -221109.4721 -221109.4721 0.0000 18011.8543 -2615.1433 609237.9502 18011.8543 -2615.1433 LINE MINIMIZER BRACKET: DX 0.000677177 0.000677177 DU -16.9825 48.7169 DUDX -72978.2 23049.9 120723 PRESSURE: 794 17840.6 6.57976 39.7889 33.0439 18014.1 -35.1549 67.1161 -58.5725 18160.6 GPRESSURE: 794 -2449.82 39.6599 67.5059 53.909 -2688.85 28.9816 82.1297 57.4589 -2700.87 ENERGY: 794 182.7561 549.1468 1597.5382 18.6193 -246556.0390 22993.4202 54.4806 0.0000 0.0000 -221160.0778 0.0000 -221160.0778 -221160.0778 0.0000 18005.1185 -2613.1786 609237.9502 18005.1185 -2613.1786 LINE MINIMIZER BRACKET: DX 0.000515018 0.000162159 DU -18.8713 1.88881 DUDX -72978.2 -114.206 23049.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 177270 TO 177.27 PRESSURE: 795 17845 -0.601986 53.9758 25.6434 18026.4 -46.3601 81.2523 -69.7136 18170.2 GPRESSURE: 795 -2444.48 29.9177 83.01 44.3262 -2678.53 9.53119 99.9275 42.3606 -2688.25 ENERGY: 795 165.1768 539.0044 1597.1131 17.6480 -246567.9731 22984.2215 54.3876 0.0000 0.0000 -221210.4216 0.0000 -221210.4216 -221210.4216 0.0000 18013.8980 -2603.7536 609237.9502 18013.8980 -2603.7536 PRESSURE: 796 17840.4 -3.96593 66.3601 22.0632 18033.9 -56.4464 93.5862 -79.7376 18177.3 GPRESSURE: 796 -2448.8 24.2623 96.5025 38.6318 -2673.28 -9.20909 115.734 27.9121 -2678.85 ENERGY: 796 207.9974 539.6330 1596.8990 17.3174 -246579.4945 22975.6754 54.3409 0.0000 0.0000 -221187.6313 0.0000 -221187.6313 -221187.6313 0.0000 18017.2064 -2600.3090 609237.9502 18017.2064 -2600.3090 LINE MINIMIZER BRACKET: DX 0.000490757 0.000490757 DU -50.3437 22.7903 DUDX -177270 -27899 120202 PRESSURE: 797 17844.9 -1.52424 56.4451 24.6818 18028.2 -48.3495 83.7112 -71.6917 18171.8 GPRESSURE: 797 -2444.56 28.5443 85.7028 42.9627 -2677.16 5.94907 103.052 39.5892 -2686.22 ENERGY: 797 168.6203 538.3088 1597.0569 17.5385 -246570.1398 22982.5744 54.3753 0.0000 0.0000 -221211.6656 0.0000 -221211.6656 -221211.6656 0.0000 18014.9425 -2602.6446 609237.9502 18014.9425 -2602.6446 LINE MINIMIZER BRACKET: DX 9.20904e-05 0.000398666 DU -1.244 24.0343 DUDX -27899 9.19217 120202 LINE MINIMIZER REDUCING GRADIENT FROM 95674.7 TO 95.6747 PRESSURE: 798 17817.3 1.85283 43.8599 27.2567 18005.5 -51.4917 70.8965 -74.6328 18157.8 GPRESSURE: 798 -2477.83 31.0318 69.0026 45.5799 -2716.6 -8.77519 91.1857 32.6142 -2709.45 ENERGY: 798 172.8826 531.0980 1595.9446 18.3318 -246620.8002 22952.0777 54.1574 0.0000 0.0000 -221296.3083 0.0000 -221296.3083 -221296.3083 0.0000 17993.5449 -2634.6244 609237.9502 17993.5449 -2634.6244 PRESSURE: 799 17787.8 5.75498 28.7405 30.3597 17978.3 -50.9433 55.5455 -73.8808 18139.2 GPRESSURE: 799 -2513.28 34.6749 49.2166 48.9676 -2760.11 -19.4777 76.0528 29.3186 -2738.99 ENERGY: 799 223.2115 551.2148 1596.8969 23.5634 -246666.7028 22927.3969 54.0672 0.0000 0.0000 -221290.3521 0.0000 -221290.3521 -221290.3521 0.0000 17968.4307 -2670.7933 609237.9502 17968.4307 -2670.7933 LINE MINIMIZER BRACKET: DX 0.0013553 0.0013553 DU -84.6427 5.95617 DUDX -95674.7 -29083.5 37896.3 PRESSURE: 800 17804.7 3.46706 37.6137 28.5225 17994.3 -51.7034 64.5485 -74.7568 18150.4 GPRESSURE: 800 -2494.95 34.8749 59.0509 48.0268 -2726.16 -19.2325 85.8792 31.0882 -2721.94 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00313369 s/step 0.0181348 days/ns 213.492 MB memory TIMING: 800 CPU: 2.65515, 0.00314483/step Wall: 2.65515, 0.00314483/step, 0.00104828 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 188.9981 536.5021 1596.0914 20.0923 -246641.3213 22940.6538 54.1025 0.0000 0.0000 -221304.8811 0.0000 -221304.8811 -221304.8811 0.0000 17983.1042 -2647.6800 609237.9502 17983.1042 -2647.6800 LINE MINIMIZER BRACKET: DX 0.000588694 0.000766606 DU -8.57283 14.529 DUDX -29083.5 10.6833 37896.3 LINE MINIMIZER REDUCING GRADIENT FROM 190570 TO 190.57 PRESSURE: 801 17801.4 -7.39445 47.3264 16.9317 17985.5 -43.1952 74.0498 -66.0843 18132.8 GPRESSURE: 801 -2501.67 20.5058 73.2195 35.1525 -2738.95 -7.31803 96.9502 44.0771 -2751.72 ENERGY: 801 167.5606 535.0446 1595.8178 21.0415 -246696.7227 22910.5305 53.8416 0.0000 0.0000 -221412.8861 0.0000 -221412.8861 -221412.8861 0.0000 17973.2610 -2664.1152 609237.9502 17973.2610 -2664.1152 PRESSURE: 802 17794.9 -18.1499 56.1353 5.45014 17974.4 -29.8601 82.6438 -52.5861 18109.6 GPRESSURE: 802 -2512.13 6.36688 85.721 22.5641 -2754.44 8.62156 106.224 61.062 -2787.79 ENERGY: 802 210.9845 559.6532 1596.1579 22.6986 -246744.9870 22887.3258 53.7015 0.0000 0.0000 -221414.4656 0.0000 -221414.4656 -221414.4656 0.0000 17959.6191 -2684.7872 609237.9502 17959.6191 -2684.7872 PRESSURE: 803 17785 -28.7103 63.9546 -5.83229 17960.8 -11.8395 90.2512 -34.4017 18080.7 GPRESSURE: 803 -2526.66 -7.51325 96.1407 10.2454 -2772.55 28.4455 113.433 81.8998 -2829.68 ENERGY: 803 318.4183 610.6327 1597.0512 25.0963 -246786.0626 22870.9269 53.6819 0.0000 0.0000 -221310.2553 0.0000 -221310.2553 -221310.2553 0.0000 17942.1504 -2709.6315 609237.9502 17942.1504 -2709.6315 LINE MINIMIZER BRACKET: DX 0.000847071 0.000847071 DU -1.57958 104.21 DUDX -64464.2 60504.3 183726 PRESSURE: 804 17798.4 -12.9211 51.9767 11.0317 17980.1 -36.9205 78.5892 -59.7244 18121.6 GPRESSURE: 804 -2506.6 13.1939 79.8797 28.6631 -2746.57 0.381246 101.973 52.3346 -2769.52 ENERGY: 804 181.8540 544.4027 1595.9187 21.8061 -246722.4686 22897.7261 53.7543 0.0000 0.0000 -221427.0068 0.0000 -221427.0068 -221427.0068 0.0000 17966.6986 -2674.2308 609237.9502 17966.6986 -2674.2308 LINE MINIMIZER BRACKET: DX 0.000436199 0.000410872 DU -14.1207 12.5411 DUDX -64464.2 -82.4052 60504.3 LINE MINIMIZER REDUCING GRADIENT FROM 180443 TO 180.443 PRESSURE: 805 17764.4 -13.6347 22.6172 9.62367 17950.8 -30.5058 49.4283 -53.168 18103.6 GPRESSURE: 805 -2553.38 13.0882 48.032 28.5941 -2783.11 14.2613 71.6434 60.071 -2794.46 ENERGY: 805 182.3282 537.6889 1595.7368 19.2060 -246804.6731 22863.7983 53.3600 0.0000 0.0000 -221552.5549 0.0000 -221552.5549 -221552.5549 0.0000 17939.6244 -2710.3135 609237.9502 17939.6244 -2710.3135 PRESSURE: 806 17726.6 -7.368 -9.26373 15.2006 17909.9 -16.6138 17.7446 -39.1313 18083.7 GPRESSURE: 806 -2604.38 20.9112 13.0742 36.196 -2832.39 34.826 38.3863 74.633 -2821.28 ENERGY: 806 304.7651 574.7057 1601.5691 25.9780 -246868.1621 22847.4978 53.2447 0.0000 0.0000 -221460.4018 0.0000 -221460.4018 -221460.4018 0.0000 17906.7186 -2752.6807 609237.9502 17906.7186 -2752.6807 LINE MINIMIZER BRACKET: DX 0.00130152 0.00130152 DU -125.548 92.1531 DUDX -180443 -12952 150993 PRESSURE: 807 17760.8 -13.3064 19.5142 9.88312 17947.3 -29.4185 46.3442 -52.0649 18101.7 GPRESSURE: 807 -2558.3 13.4949 44.6622 29.0119 -2787.43 16.0469 68.4318 61.2564 -2797.09 ENERGY: 807 189.1323 539.3609 1596.0566 19.4247 -246811.9057 22861.3779 53.3359 0.0000 0.0000 -221553.2173 0.0000 -221553.2173 -221553.2173 0.0000 17936.5805 -2714.2740 609237.9502 17936.5805 -2714.2740 LINE MINIMIZER BRACKET: DX 0.000130152 0.00117136 DU -0.662452 92.8155 DUDX -12952 3610.47 150993 PRESSURE: 808 17761.6 -13.3765 20.1606 9.82649 17948 -29.6495 46.9871 -52.2985 18102.1 GPRESSURE: 808 -2557.28 13.4011 45.3671 28.9207 -2786.53 15.672 69.1058 61.0064 -2796.53 ENERGY: 808 187.6183 538.9661 1595.9834 19.3702 -246810.4126 22861.8617 53.3407 0.0000 0.0000 -221553.2723 0.0000 -221553.2723 -221553.2723 0.0000 17937.2161 -2713.4448 609237.9502 17937.2161 -2713.4448 LINE MINIMIZER BRACKET: DX 0.000103146 2.70052e-05 DU -0.717448 0.0549957 DUDX -12952 157.99 3610.47 LINE MINIMIZER REDUCING GRADIENT FROM 184021 TO 184.021 PRESSURE: 809 17750.5 -18.5331 28.6774 4.36258 17965.6 -36.3609 55.6472 -58.8863 18106 GPRESSURE: 809 -2570.62 13.1427 55.1123 26.9164 -2766.52 10.8279 82.1861 52.3294 -2793.04 ENERGY: 809 168.2967 531.4362 1595.7963 19.1797 -246853.8681 22846.3491 53.1276 0.0000 0.0000 -221639.6824 0.0000 -221639.6824 -221639.6824 0.0000 17940.7062 -2710.0616 609237.9502 17940.7062 -2710.0616 PRESSURE: 810 17733.8 -18.9924 35.3247 3.59767 17980.8 -41.8084 62.438 -64.2116 18108.3 GPRESSURE: 810 -2589.62 18.0245 62.5494 30.1855 -2748.76 7.37312 93.1538 44.8747 -2790.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 207.1785 537.4516 1596.2209 20.6707 -246891.5808 22836.3655 52.9761 0.0000 0.0000 -221640.7176 0.0000 -221640.7176 -221640.7176 0.0000 17940.9659 -2709.7034 609237.9502 17940.9659 -2709.7034 PRESSURE: 811 17711.6 -14.6808 39.9417 7.6041 17993.5 -46.0314 67.1976 -68.3113 18108.8 GPRESSURE: 811 -2614.05 28.0672 67.5008 38.7782 -2733.37 5.48837 101.773 38.8419 -2789.84 ENERGY: 811 303.5868 557.0225 1597.1773 23.7753 -246923.6138 22831.8325 52.8859 0.0000 0.0000 -221557.3335 0.0000 -221557.3335 -221557.3335 0.0000 17937.9829 -2712.4190 609237.9502 17937.9829 -2712.4190 LINE MINIMIZER BRACKET: DX 0.000702603 0.000702603 DU -1.03518 83.3841 DUDX -62193 59171.9 179307 PRESSURE: 812 17742.6 -19.3532 32.3106 3.38549 17973.7 -39.3123 59.3539 -61.7727 18107.4 GPRESSURE: 812 -2579.66 14.9821 59.2193 27.9265 -2757.14 8.87837 88.0729 48.3678 -2791.71 ENERGY: 812 180.9650 532.8153 1595.9409 19.7356 -246873.9412 22840.5506 53.0423 0.0000 0.0000 -221650.8914 0.0000 -221650.8914 -221650.8914 0.0000 17941.2427 -2709.5024 609237.9502 17941.2427 -2709.5024 LINE MINIMIZER BRACKET: DX 0.000359836 0.000342767 DU -11.2089 10.1738 DUDX -62193 -5.36997 59171.9 LINE MINIMIZER REDUCING GRADIENT FROM 155599 TO 155.599 PRESSURE: 813 17739.2 -13.3257 17.478 9.20146 17933.4 -36.7032 44.3598 -59.0178 18084.6 GPRESSURE: 813 -2585.86 29.4211 43.8882 37.9316 -2801.36 12.866 74.8763 49.504 -2826.37 ENERGY: 813 172.2122 530.6127 1593.4508 19.0025 -246933.2555 22828.8578 52.7673 0.0000 0.0000 -221736.3522 0.0000 -221736.3522 -221736.3522 0.0000 17919.0391 -2737.8671 609237.9502 17919.0391 -2737.8671 PRESSURE: 814 17728.2 -1.97574 -1.56764 20.3428 17885.6 -29.7611 25.151 -51.9244 18057.9 GPRESSURE: 814 -2599.34 48.7352 23.664 53.0172 -2854.17 21.1642 56.8912 55.2011 -2866.49 ENERGY: 814 252.9174 562.2765 1593.1873 21.7176 -246984.4007 22825.3235 52.6565 0.0000 0.0000 -221676.3219 0.0000 -221676.3219 -221676.3219 0.0000 17890.5674 -2773.3326 609237.9502 17890.5674 -2773.3326 LINE MINIMIZER BRACKET: DX 0.0010163 0.0010163 DU -85.4608 60.0303 DUDX -155599 -12455.1 130582 PRESSURE: 815 17738.4 -12.4264 15.7612 10.0794 17928.9 -36.2087 42.6269 -58.5059 18082.1 GPRESSURE: 815 -2586.86 31.1232 42.0889 39.22 -2806.26 13.5123 73.2854 49.8638 -2830.13 ENERGY: 815 176.2459 532.1966 1593.3355 19.1181 -246938.7185 22828.1426 52.7488 0.0000 0.0000 -221736.9311 0.0000 -221736.9311 -221736.9311 0.0000 17916.4890 -2741.0803 609237.9502 17916.4890 -2741.0803 LINE MINIMIZER BRACKET: DX 0.00010163 0.000914669 DU -0.578951 60.6093 DUDX -12455.1 1804.77 130582 PRESSURE: 816 17738.5 -12.5312 15.9642 9.97738 17929.5 -36.2678 42.8316 -58.5682 18082.4 GPRESSURE: 816 -2586.74 30.9202 42.3014 39.0724 -2805.67 13.4355 73.4744 49.8194 -2829.69 ENERGY: 816 175.7128 531.9816 1593.3485 19.1026 -246938.0975 22828.2239 52.7509 0.0000 0.0000 -221736.9771 0.0000 -221736.9771 -221736.9771 0.0000 17916.7901 -2740.6992 609237.9502 17916.7901 -2740.6992 LINE MINIMIZER BRACKET: DX 8.94043e-05 1.22255e-05 DU -0.624982 0.046031 DUDX -12455.1 79.2928 1804.77 LINE MINIMIZER REDUCING GRADIENT FROM 117959 TO 117.959 PRESSURE: 817 17742.7 -28.574 18.2601 -6.05521 17926 -33.268 44.6766 -55.523 18077.9 GPRESSURE: 817 -2587.28 13.1692 45.8431 21.6479 -2811.98 16.9705 73.8714 54.3037 -2841.63 ENERGY: 817 164.2745 527.5430 1592.2350 18.9161 -246988.5700 22818.6101 52.5251 0.0000 0.0000 -221814.4663 0.0000 -221814.4663 -221814.4663 0.0000 17915.5271 -2746.9628 609237.9502 17915.5271 -2746.9628 PRESSURE: 818 17745 -44.6649 21.452 -22.1386 17920.5 -26.0526 47.4174 -48.2627 18066.7 GPRESSURE: 818 -2589.62 -4.58856 49.4555 4.1587 -2821.78 24.6616 74.337 62.6799 -2860.72 ENERGY: 818 200.7141 544.3024 1593.1179 21.4212 -247034.0223 22814.3550 52.4101 0.0000 0.0000 -221807.7015 0.0000 -221807.7015 -221807.7015 0.0000 17910.7154 -2757.3770 609237.9502 17910.7154 -2757.3770 LINE MINIMIZER BRACKET: DX 0.00101914 0.00101914 DU -77.4891 6.76472 DUDX -117959 -34291.7 47080.8 PRESSURE: 819 17743.9 -35.339 19.5034 -12.8173 17923.9 -30.7943 45.7299 -53.0309 18074 GPRESSURE: 819 -2588.06 5.69247 47.3571 14.291 -2815.7 19.6652 74.0799 57.3194 -2848.79 ENERGY: 819 173.9441 531.9264 1592.3428 19.6180 -247008.2228 22816.1771 52.4634 0.0000 0.0000 -221821.7510 0.0000 -221821.7510 -221821.7510 0.0000 17913.9323 -2750.8487 609237.9502 17913.9323 -2750.8487 LINE MINIMIZER BRACKET: DX 0.000426933 0.000592211 DU -7.2847 14.0494 DUDX -34291.7 164.506 47080.8 PRESSURE: 820 17743.8 -34.6628 19.3625 -12.1413 17924.1 -31.077 45.6086 -53.3156 18074.5 GPRESSURE: 820 -2592.08 2.70575 45.9502 14.2895 -2817.95 19.1731 74.9728 57.0208 -2849.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 172.6071 531.3188 1592.3150 19.5258 -247006.2797 22816.3724 52.4687 0.0000 0.0000 -221821.6718 0.0000 -221821.6718 -221821.6718 0.0000 17914.1179 -2753.0420 609237.9502 17914.1179 -2753.0420 LINE MINIMIZER BRACKET: DX 4.26933e-05 0.000592211 DU -0.0791253 14.0494 DUDX -3261.13 164.506 47080.8 PRESSURE: 821 17743.9 -35.2667 19.4933 -12.745 17923.9 -30.8268 45.7226 -53.0642 18074.1 GPRESSURE: 821 -2592.17 2.03697 46.1002 13.6328 -2818.32 19.4438 75.006 57.3198 -2849.8 ENERGY: 821 173.8068 531.8639 1592.3398 19.6086 -247008.0724 22816.1858 52.4640 0.0000 0.0000 -221821.8035 0.0000 -221821.8035 -221821.8035 0.0000 17913.9390 -2753.4306 609237.9502 17913.9390 -2753.4306 LINE MINIMIZER BRACKET: DX 3.8424e-05 4.26933e-06 DU -0.131696 0.0525709 DUDX -3261.13 -177.846 164.506 PRESSURE: 822 17743.9 -35.2733 19.4901 -12.7526 17923.9 -30.8221 45.7193 -53.0591 18074.1 GPRESSURE: 822 -2592.17 2.02923 46.0964 13.6228 -2818.32 19.4497 75.0004 57.3246 -2849.8 ENERGY: 822 173.8205 531.8701 1592.3401 19.6095 -247008.0672 22816.1861 52.4639 0.0000 0.0000 -221821.7770 0.0000 -221821.7770 -221821.7770 0.0000 17913.9408 -2753.4310 609237.9502 17913.9408 -2753.4310 LINE MINIMIZER BRACKET: DX 3.8424e-05 4.26933e-07 DU -0.131696 0.0265571 DUDX -3261.13 -177.846 -143.555 PRESSURE: 823 17743.9 -35.2668 19.4934 -12.745 17923.9 -30.8267 45.7225 -53.0644 18074.1 GPRESSURE: 823 -2592.17 2.03688 46.1004 13.6328 -2818.32 19.4439 75.0058 57.3196 -2849.8 ENERGY: 823 173.8068 531.8639 1592.3398 19.6086 -247008.0723 22816.1858 52.4640 0.0000 0.0000 -221821.8035 0.0000 -221821.8035 -221821.8035 0.0000 17913.9389 -2753.4307 609237.9502 17913.9389 -2753.4307 LINE MINIMIZER REDUCING GRADIENT FROM 117614 TO 117.614 PRESSURE: 824 17723.7 -16.4113 12.6512 6.00643 17914.2 -21.8204 38.2905 -43.9444 18082 GPRESSURE: 824 -2629.47 22.5063 36.4953 32.4079 -2845.29 32.8964 64.8091 69.5127 -2854.99 ENERGY: 824 176.4815 527.5601 1592.0716 19.4782 -247086.1430 22805.8907 52.1989 0.0000 0.0000 -221912.4621 0.0000 -221912.4621 -221912.4621 0.0000 17906.6125 -2776.5837 609237.9502 17906.6125 -2776.5837 PRESSURE: 825 17701 4.93985 2.47739 27.2566 17900 -8.95057 27.5226 -30.9621 18083.4 GPRESSURE: 825 -2668.46 46.2079 23.2982 54.2047 -2877.25 49.9272 50.5777 85.5375 -2867.23 ENERGY: 825 262.9335 555.9565 1593.1547 21.9479 -247153.9346 22805.4728 52.1021 0.0000 0.0000 -221862.3672 0.0000 -221862.3672 -221862.3672 0.0000 17894.7918 -2804.3173 609237.9502 17894.7918 -2804.3173 LINE MINIMIZER BRACKET: DX 0.00137051 0.00137051 DU -90.6586 50.0949 DUDX -117614 -15001.8 87164.8 PRESSURE: 826 17720.6 -13.4568 11.3849 8.94405 17912.4 -20.1745 36.9361 -42.2811 18082.6 GPRESSURE: 826 -2635.03 25.7588 34.8003 35.3855 -2849.63 35.1674 63.0009 71.6213 -2856.32 ENERGY: 826 183.8575 529.6414 1592.1432 19.6744 -247096.6101 22805.2118 52.1743 0.0000 0.0000 -221913.9074 0.0000 -221913.9074 -221913.9074 0.0000 17905.1808 -2780.3249 609237.9502 17905.1808 -2780.3249 LINE MINIMIZER BRACKET: DX 0.000199404 0.0011711 DU -1.44531 51.5402 DUDX -15001.8 -128.753 87164.8 PRESSURE: 827 17718.7 -11.6905 10.6053 10.7042 17911.3 -19.1763 36.1064 -41.2739 18082.9 GPRESSURE: 827 -2638.33 27.7013 33.7758 37.1756 -2852.24 36.5307 61.902 72.893 -2857.18 ENERGY: 827 189.0189 531.1914 1592.2000 19.8161 -247102.7128 22804.9092 52.1616 0.0000 0.0000 -221913.4156 0.0000 -221913.4156 -221913.4156 0.0000 17904.2780 -2782.5854 609237.9502 17904.2780 -2782.5854 LINE MINIMIZER BRACKET: DX 0.000199404 0.00011711 DU -1.44531 0.491784 DUDX -15001.8 -128.753 8624.35 PRESSURE: 828 17720.3 -13.2818 11.3036 9.11986 17912.3 -20.0788 36.8519 -42.185 18082.7 GPRESSURE: 828 -2635.37 25.9517 34.6916 35.567 -2849.89 35.2993 62.8885 71.7422 -2856.4 ENERGY: 828 184.3461 529.7855 1592.1484 19.6877 -247097.2588 22805.1780 52.1730 0.0000 0.0000 -221913.9400 0.0000 -221913.9400 -221913.9400 0.0000 17905.0849 -2780.5565 609237.9502 17905.0849 -2780.5565 LINE MINIMIZER BRACKET: DX 1.1711e-05 0.000105399 DU -0.0326059 0.52439 DUDX -128.753 746.601 8624.35 PRESSURE: 829 17720.4 -13.2999 11.3213 9.10294 17912.3 -20.0943 36.8698 -42.2019 18082.6 GPRESSURE: 829 -2635.33 25.9315 34.713 35.5497 -2849.87 35.2797 62.9089 71.7249 -2856.4 ENERGY: 829 184.2942 529.7701 1592.1479 19.6863 -247097.1944 22805.1822 52.1732 0.0000 0.0000 -221913.9405 0.0000 -221913.9405 -221913.9405 0.0000 17905.0957 -2780.5317 609237.9502 17905.0957 -2780.5317 LINE MINIMIZER BRACKET: DX 1.04729e-05 1.23817e-06 DU -0.0331338 0.000527898 DUDX -128.753 653.988 746.601 PRESSURE: 830 17720.4 -13.3127 11.3186 9.08956 17912.3 -20.0925 36.8686 -42.1995 18082.6 GPRESSURE: 830 -2635.31 25.9157 34.7133 35.5353 -2849.85 35.278 62.9113 71.7243 -2856.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 184.2503 529.7572 1592.1474 19.6851 -247097.1616 22805.1825 52.1733 0.0000 0.0000 -221913.9658 0.0000 -221913.9658 -221913.9658 0.0000 17905.0972 -2780.5181 609237.9502 17905.0972 -2780.5181 LINE MINIMIZER BRACKET: DX 9.42558e-06 1.04729e-06 DU -0.0584072 0.0252735 DUDX -128.753 575.897 653.988 PRESSURE: 831 17720.4 -13.3265 11.3219 9.07658 17912.3 -20.1024 36.8715 -42.2077 18082.6 GPRESSURE: 831 -2635.28 25.8999 34.7164 35.5221 -2849.84 35.2668 62.9168 71.7145 -2856.39 ENERGY: 831 184.2108 529.7455 1592.1470 19.6841 -247097.1157 22805.1810 52.1734 0.0000 0.0000 -221913.9739 0.0000 -221913.9739 -221913.9739 0.0000 17905.1001 -2780.5035 609237.9502 17905.1001 -2780.5035 LINE MINIMIZER BRACKET: DX 8.48302e-06 9.42558e-07 DU -0.0664827 0.00807551 DUDX -128.753 505.169 575.897 PRESSURE: 832 17720.4 -13.3384 11.334 9.06467 17912.3 -20.1107 36.8841 -42.2159 18082.6 GPRESSURE: 832 -2635.27 25.8891 34.7328 35.5109 -2849.83 35.2575 62.9322 71.7066 -2856.39 ENERGY: 832 184.1753 529.7350 1592.1466 19.6831 -247097.1203 22805.1819 52.1735 0.0000 0.0000 -221914.0249 0.0000 -221914.0249 -221914.0249 0.0000 17905.0981 -2780.4959 609237.9502 17905.0981 -2780.4959 LINE MINIMIZER BRACKET: DX 7.63472e-06 8.48302e-07 DU -0.117461 0.0509781 DUDX -128.753 441.921 505.169 PRESSURE: 833 17720.4 -13.3503 11.3366 9.0518 17912.3 -20.1182 36.8867 -42.2252 18082.6 GPRESSURE: 833 -2635.24 25.8744 34.7343 35.4958 -2849.8 35.246 62.9371 71.6938 -2856.38 ENERGY: 833 184.1434 529.7256 1592.1462 19.6822 -247097.0570 22805.1859 52.1736 0.0000 0.0000 -221914.0001 0.0000 -221914.0001 -221914.0001 0.0000 17905.1096 -2780.4760 609237.9502 17905.1096 -2780.4760 LINE MINIMIZER BRACKET: DX 7.63472e-07 8.48302e-07 DU -0.0248167 0.0509781 DUDX 384.613 441.921 505.169 PRESSURE: 834 17720.4 -13.3384 11.3341 9.06463 17912.3 -20.1107 36.8841 -42.2159 18082.6 GPRESSURE: 834 -2635.27 25.8891 34.733 35.5109 -2849.83 35.2574 62.9322 71.7067 -2856.39 ENERGY: 834 184.1753 529.7350 1592.1466 19.6831 -247097.1201 22805.1819 52.1735 0.0000 0.0000 -221914.0247 0.0000 -221914.0247 -221914.0247 0.0000 17905.0981 -2780.4959 609237.9502 17905.0981 -2780.4959 LINE MINIMIZER REDUCING GRADIENT FROM 170510 TO 170.51 PRESSURE: 835 17734.5 -31.8187 24.7208 -9.3704 17921.9 -45.825 49.5465 -67.8721 18076 GPRESSURE: 835 -2628.25 4.87835 51.3035 13.0026 -2849.85 7.37066 75.4428 38.6323 -2868.65 ENERGY: 835 179.9499 534.1901 1592.0225 19.3525 -247179.8290 22800.5094 51.9083 0.0000 0.0000 -222001.8963 0.0000 -222001.8963 -222001.8963 0.0000 17910.7914 -2782.2492 609237.9502 17910.7914 -2782.2492 PRESSURE: 836 17736.2 -44.4637 35.3802 -21.9707 17924.1 -71.8723 59.4837 -93.8575 18071.9 GPRESSURE: 836 -2632.44 -9.89959 64.6097 -3.32268 -2857.23 -20.8758 84.4943 4.88424 -2878.41 ENERGY: 836 291.3361 565.5191 1593.1742 22.1511 -247248.7855 22807.8662 51.8109 0.0000 0.0000 -221916.9279 0.0000 -221916.9279 -221916.9279 0.0000 17910.7092 -2789.3604 609237.9502 17910.7092 -2789.3604 LINE MINIMIZER BRACKET: DX 0.00102689 0.00102689 DU -87.8717 84.9684 DUDX -170510 -1112.4 165663 PRESSURE: 837 17735.2 -33.3399 25.9149 -10.8876 17922.4 -48.4194 50.6669 -70.4586 18075.5 GPRESSURE: 837 -2628.17 3.12757 52.7888 11.0862 -2850.25 4.54992 76.509 35.2848 -2869.73 ENERGY: 837 185.9564 536.0733 1592.0821 19.4828 -247187.3305 22800.6972 51.8910 0.0000 0.0000 -222001.1476 0.0000 -222001.1476 -222001.1476 0.0000 17911.0398 -2782.7191 609237.9502 17911.0398 -2782.7191 LINE MINIMIZER BRACKET: DX 0.00102689 0.000102689 DU -87.8717 0.748763 DUDX -170510 -1112.4 15687.7 PRESSURE: 838 17734.5 -31.9831 24.831 -9.53577 17921.9 -46.0834 49.6489 -68.1294 18076 GPRESSURE: 838 -2628.26 4.69898 51.4469 12.7896 -2849.9 7.08687 75.5411 38.303 -2868.76 ENERGY: 838 180.4936 534.3529 1592.0261 19.3635 -247180.6345 22800.5172 51.9065 0.0000 0.0000 -222001.9747 0.0000 -222001.9747 -222001.9747 0.0000 17910.8036 -2782.3060 609237.9502 17910.8036 -2782.3060 LINE MINIMIZER BRACKET: DX 1.02689e-05 9.24202e-05 DU -0.0783995 0.827163 DUDX -1112.4 532.022 15687.7 PRESSURE: 839 17734.5 -31.9565 24.8271 -9.50773 17921.9 -46.0596 49.6462 -68.1054 18076 GPRESSURE: 839 -2628.25 4.7282 51.44 12.8214 -2849.89 7.11128 75.5395 38.3381 -2868.75 ENERGY: 839 180.4381 534.3350 1592.0256 19.3623 -247180.5465 22800.5167 51.9067 0.0000 0.0000 -222001.9621 0.0000 -222001.9621 -222001.9621 0.0000 17910.8058 -2782.2970 609237.9502 17910.8058 -2782.2970 LINE MINIMIZER BRACKET: DX 1.02689e-06 9.24202e-05 DU -0.0126343 0.827163 DUDX 363.548 532.022 15687.7 PRESSURE: 840 17734.5 -31.9832 24.8298 -9.53536 17921.9 -46.0842 49.6485 -68.1289 18076 GPRESSURE: 840 -2626.59 5.87393 49.895 11.9546 -2852.13 6.08051 74.8179 37.6502 -2870.04 TIMING: 840 CPU: 2.78042, 0.00313183/step Wall: 2.78042, 0.00313183/step, 0.00100914 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 180.4936 534.3529 1592.0261 19.3635 -247180.6333 22800.5173 51.9065 0.0000 0.0000 -222001.9734 0.0000 -222001.9734 -222001.9734 0.0000 17910.8039 -2782.9219 609237.9502 17910.8039 -2782.9219 LINE MINIMIZER REDUCING GRADIENT FROM 141547 TO 141.547 PRESSURE: 841 17753.4 -23.4155 21.1527 -0.504252 17906.5 -36.2725 44.7452 -58.3974 18067.5 GPRESSURE: 841 -2613.03 22.5884 46.3438 27.905 -2880.84 25.2961 63.3684 54.345 -2890.52 ENERGY: 841 181.4101 534.5009 1591.1124 20.0556 -247274.8112 22802.8678 51.5719 0.0000 0.0000 -222093.2925 0.0000 -222093.2925 -222093.2925 0.0000 17909.1041 -2794.7961 609237.9502 17909.1041 -2794.7961 PRESSURE: 842 17763.9 -10.43 16.1356 12.9484 17889.4 -28.1758 38.5034 -50.3808 18051.3 GPRESSURE: 842 -2609.95 45.6925 40.4217 50.8565 -2913.04 40.7749 47.5148 67.8001 -2917.95 ENERGY: 842 305.2788 594.1175 1593.9322 26.7786 -247348.7546 22823.8650 51.5238 0.0000 0.0000 -221953.2587 0.0000 -221953.2587 -221953.2587 0.0000 17901.5275 -2813.6480 609237.9502 17901.5275 -2813.6480 LINE MINIMIZER BRACKET: DX 0.00146875 0.00146875 DU -91.3191 140.034 DUDX -141547 16482.2 170179 PRESSURE: 843 17751.8 -24.5021 21.5658 -1.64015 17908.1 -37.2136 45.2869 -59.3298 18068.7 GPRESSURE: 843 -2613.97 20.5312 46.8237 25.9085 -2877.65 23.3804 64.7836 52.6868 -2887.92 ENERGY: 843 175.4780 531.5990 1591.0480 19.7210 -247265.9321 22801.7648 51.5935 0.0000 0.0000 -222094.7276 0.0000 -222094.7276 -222094.7276 0.0000 17909.5477 -2793.1794 609237.9502 17909.5477 -2793.1794 LINE MINIMIZER BRACKET: DX 0.00131487 0.000153886 DU -92.7543 1.43513 DUDX -141547 -91.4422 16482.2 LINE MINIMIZER REDUCING GRADIENT FROM 110988 TO 110.988 PRESSURE: 844 17743.1 -35.2963 27.7675 -11.9352 17915.5 -53.4984 50.4152 -75.8295 18047.2 GPRESSURE: 844 -2622.76 11.9231 58.7924 15.6927 -2867.98 6.83964 70.0242 45.3793 -2913.87 ENERGY: 844 179.2063 529.0127 1589.8874 20.4346 -247330.9774 22803.2387 51.3515 0.0000 0.0000 -222157.8461 0.0000 -222157.8461 -222157.8461 0.0000 17901.9552 -2801.5366 609237.9502 17901.9552 -2801.5366 PRESSURE: 845 17729.1 -44.5897 32.5354 -20.7284 17914.8 -72.2556 54.1147 -94.8069 18015.3 GPRESSURE: 845 -2637.92 5.11707 67.13 7.13268 -2867.73 -12.6694 71.5615 35.0602 -2951.23 ENERGY: 845 300.0027 567.8146 1590.7121 23.6961 -247384.9917 22814.1844 51.3537 0.0000 0.0000 -222037.2281 0.0000 -222037.2281 -222037.2281 0.0000 17886.4056 -2818.9593 609237.9502 17886.4056 -2818.9593 LINE MINIMIZER BRACKET: DX 0.00139712 0.00139712 DU -63.1185 120.618 DUDX -110988 20755.2 151601 PRESSURE: 846 17744.9 -33.6865 26.8944 -10.4056 17914.9 -50.7884 49.7126 -73.0873 18051.3 GPRESSURE: 846 -2620.95 13.1585 57.1068 17.2103 -2868.88 9.66213 69.448 46.7134 -2909.01 ENERGY: 846 170.8384 526.6313 1589.9399 20.1570 -247321.4217 22802.3913 51.3735 0.0000 0.0000 -222160.0903 0.0000 -222160.0903 -222160.0903 0.0000 17903.6935 -2799.6143 609237.9502 17903.6935 -2799.6143 LINE MINIMIZER BRACKET: DX 0.00117721 0.000219901 DU -65.3627 2.24426 DUDX -110988 -63.8382 20755.2 LINE MINIMIZER REDUCING GRADIENT FROM 99839.4 TO 99.8394 PRESSURE: 847 17734.8 -19.951 25.2247 3.8572 17896.1 -49.6725 47.2419 -72.1346 18050.6 GPRESSURE: 847 -2636.81 28.0991 59.8849 33.2739 -2891.47 3.82153 66.5605 42.3338 -2907.02 ENERGY: 847 173.1594 522.8224 1589.3989 17.6499 -247390.9749 22804.1907 51.0736 0.0000 0.0000 -222232.6800 0.0000 -222232.6800 -222232.6800 0.0000 17893.8316 -2811.7693 609237.9502 17893.8316 -2811.7693 PRESSURE: 848 17719.6 -7.96186 19.2444 16.3748 17871.8 -47.7177 40.4621 -70.3442 18045 GPRESSURE: 848 -2657.3 40.9586 58.1596 47.3904 -2921.1 -2.10999 58.6494 37.848 -2910.66 ENERGY: 848 266.9706 553.5164 1590.8234 19.4966 -247450.6139 22817.0726 50.9605 0.0000 0.0000 -222151.7737 0.0000 -222151.7737 -222151.7737 0.0000 17878.8110 -2829.6867 609237.9502 17878.8110 -2829.6867 LINE MINIMIZER BRACKET: DX 0.00150039 0.00150039 DU -72.5897 80.9064 DUDX -99839.4 3129.68 104963 PRESSURE: 849 17736.1 -21.2445 25.577 2.5118 17898.2 -49.847 47.6748 -72.294 18050.9 GPRESSURE: 849 -2634.98 26.7117 59.7971 31.7644 -2888.88 4.40264 67.0724 42.7572 -2906.98 ENERGY: 849 168.7619 521.6418 1589.3657 17.6948 -247384.4131 22803.5228 51.0952 0.0000 0.0000 -222232.3309 0.0000 -222232.3309 -222232.3309 0.0000 17895.0660 -2810.2787 609237.9502 17895.0660 -2810.2787 LINE MINIMIZER BRACKET: DX 0.000150039 0.00150039 DU -0.349153 80.9064 DUDX -7165.11 3129.68 104963 PRESSURE: 850 17735.2 -20.3235 25.333 3.4698 17896.7 -49.7319 47.3737 -72.1902 18050.7 GPRESSURE: 850 -2636.28 27.704 59.8692 32.8417 -2890.72 3.99082 66.7168 42.447 -2907.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 171.8000 522.4360 1589.3869 17.6583 -247389.1406 22803.9878 51.0796 0.0000 0.0000 -222232.7920 0.0000 -222232.7920 -222232.7920 0.0000 17894.1839 -2811.3434 609237.9502 17894.1839 -2811.3434 LINE MINIMIZER BRACKET: DX 0.000107012 4.30269e-05 DU -0.461118 0.111965 DUDX -7165.11 152.884 3129.68 PRESSURE: 851 17735.3 -20.4124 25.3549 3.37743 17896.9 -49.7427 47.4019 -72.2002 18050.7 GPRESSURE: 851 -2636.15 27.6103 59.8567 32.7389 -2890.54 4.03427 66.7487 42.4804 -2907.01 ENERGY: 851 171.4752 522.3487 1589.3843 17.6609 -247388.6397 22803.9381 51.0811 0.0000 0.0000 -222232.7514 0.0000 -222232.7514 -222232.7514 0.0000 17894.2777 -2811.2315 609237.9502 17894.2777 -2811.2315 LINE MINIMIZER BRACKET: DX 1.07012e-05 4.30269e-05 DU -0.040578 0.111965 DUDX -578.673 152.884 3129.68 PRESSURE: 852 17735.2 -20.3349 25.3325 3.45759 17896.7 -49.7296 47.3726 -72.1888 18050.7 GPRESSURE: 852 -2636.27 27.6926 59.8655 32.8289 -2890.7 4.00055 66.7166 42.4515 -2907.02 ENERGY: 852 171.7673 522.4272 1589.3866 17.6585 -247389.0682 22803.9856 51.0798 0.0000 0.0000 -222232.7632 0.0000 -222232.7632 -222232.7632 0.0000 17894.1999 -2811.3265 609237.9502 17894.1999 -2811.3265 LINE MINIMIZER BRACKET: DX 1.07012e-06 4.30269e-05 DU -0.0288117 0.111965 DUDX 79.8388 152.884 3129.68 PRESSURE: 853 17735.2 -20.3235 25.3329 3.4698 17896.7 -49.7317 47.3736 -72.1898 18050.7 GPRESSURE: 853 -2636.28 27.704 59.8691 32.8416 -2890.72 3.99098 66.7168 42.4474 -2907.03 ENERGY: 853 171.8000 522.4360 1589.3869 17.6583 -247389.1397 22803.9878 51.0796 0.0000 0.0000 -222232.7912 0.0000 -222232.7912 -222232.7912 0.0000 17894.1840 -2811.3434 609237.9502 17894.1840 -2811.3434 LINE MINIMIZER REDUCING GRADIENT FROM 114325 TO 114.325 PRESSURE: 854 17724.6 -34.8042 26.3998 -10.4562 17901.9 -43.9667 48.1644 -66.4692 18043.9 GPRESSURE: 854 -2658.39 10.688 55.7213 17.6462 -2891.14 12.0613 66.1701 50.6537 -2926.49 ENERGY: 854 172.4528 521.1434 1589.5422 17.1620 -247454.1850 22802.7691 50.8354 0.0000 0.0000 -222300.2801 0.0000 -222300.2801 -222300.2801 0.0000 17890.1281 -2825.3420 609237.9502 17890.1281 -2825.3420 PRESSURE: 855 17713 -48.3495 28.3704 -23.4478 17899.7 -38.5578 49.8571 -61.1037 18030.3 GPRESSURE: 855 -2680.83 -5.04228 51.927 3.63338 -2899.28 19.1214 65.7667 57.7274 -2953.52 ENERGY: 855 251.7643 550.7114 1590.7600 19.7353 -247511.2081 22809.7452 50.7331 0.0000 0.0000 -222237.7589 0.0000 -222237.7589 -222237.7589 0.0000 17881.0204 -2844.5448 609237.9502 17881.0204 -2844.5448 LINE MINIMIZER BRACKET: DX 0.00115129 0.00115129 DU -67.4889 62.5212 DUDX -114325 -2590.91 111217 PRESSURE: 856 17723.4 -36.1979 26.5472 -11.795 17902 -43.4159 48.2833 -65.9226 18042.9 GPRESSURE: 856 -2660.62 9.06349 55.3276 16.1989 -2891.59 12.8084 66.1074 51.4108 -2928.84 ENERGY: 856 176.8306 522.6933 1589.6174 17.2665 -247460.1935 22803.0927 50.8188 0.0000 0.0000 -222299.8741 0.0000 -222299.8741 -222299.8741 0.0000 17889.4506 -2827.0178 609237.9502 17889.4506 -2827.0178 LINE MINIMIZER BRACKET: DX 0.00115129 0.000115129 DU -67.4889 0.406073 DUDX -114325 -2590.91 8676.32 PRESSURE: 857 17724.3 -35.1088 26.4185 -10.7489 17902 -43.845 48.1765 -66.3465 18043.7 GPRESSURE: 857 -2658.85 10.3409 55.6366 17.3335 -2891.23 12.2206 66.1438 50.8213 -2926.97 ENERGY: 857 173.3120 521.4424 1589.5576 17.1820 -247455.4510 22802.8305 50.8318 0.0000 0.0000 -222300.2948 0.0000 -222300.2948 -222300.2948 0.0000 17889.9926 -2825.6855 609237.9502 17889.9926 -2825.6855 LINE MINIMIZER BRACKET: DX 2.43779e-05 9.07511e-05 DU -0.0146751 0.420748 DUDX -2590.91 -225.414 8676.32 PRESSURE: 858 17724.2 -35.2154 26.4379 -10.8512 17902 -43.808 48.1941 -66.3116 18043.6 GPRESSURE: 858 -2659.04 10.2109 55.6117 17.2254 -2891.27 12.2738 66.1479 50.8728 -2927.15 ENERGY: 858 173.6419 521.5588 1589.5633 17.1896 -247455.9248 22802.8558 50.8304 0.0000 0.0000 -222300.2851 0.0000 -222300.2851 -222300.2851 0.0000 17889.9392 -2825.8178 609237.9502 17889.9392 -2825.8178 LINE MINIMIZER BRACKET: DX 2.43779e-05 9.07511e-06 DU -0.0146751 0.00975952 DUDX -2590.91 -225.414 664.229 PRESSURE: 859 17724.3 -35.1235 26.4178 -10.7637 17901.9 -43.8447 48.1762 -66.3466 18043.7 GPRESSURE: 859 -2658.88 10.3199 55.631 17.3187 -2891.24 12.2236 66.1426 50.821 -2927 ENERGY: 859 173.3448 521.4540 1589.5581 17.1827 -247455.5328 22802.8293 50.8316 0.0000 0.0000 -222300.3322 0.0000 -222300.3322 -222300.3322 0.0000 17889.9804 -2825.7059 609237.9502 17889.9804 -2825.7059 LINE MINIMIZER BRACKET: DX 9.07511e-07 8.1676e-06 DU -0.037357 0.0471165 DUDX -225.414 -136.428 664.229 PRESSURE: 860 17724.3 -35.1346 26.414 -10.7755 17901.9 -43.8357 48.1721 -66.3382 18043.7 GPRESSURE: 860 -2657.94 10.1517 53.8341 15.8665 -2893.03 14.6483 66.7703 50.2438 -2929.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 173.3743 521.4644 1589.5587 17.1834 -247455.5612 22802.8370 50.8315 0.0000 0.0000 -222300.3118 0.0000 -222300.3118 -222300.3118 0.0000 17889.9804 -2826.9771 609237.9502 17889.9804 -2826.9771 LINE MINIMIZER BRACKET: DX 9.07511e-07 8.1676e-07 DU -0.037357 0.0203302 DUDX -225.414 -136.428 -56.1985 PRESSURE: 861 17724.3 -35.1233 26.4186 -10.7647 17901.9 -43.8442 48.1765 -66.3476 18043.7 GPRESSURE: 861 -2657.94 10.1657 53.843 15.8774 -2893.03 14.6412 66.7738 50.2311 -2929.95 ENERGY: 861 173.3448 521.4540 1589.5581 17.1827 -247455.5348 22802.8295 50.8316 0.0000 0.0000 -222300.3341 0.0000 -222300.3341 -222300.3341 0.0000 17889.9797 -2826.9708 609237.9502 17889.9797 -2826.9708 LINE MINIMIZER REDUCING GRADIENT FROM 122948 TO 122.948 PRESSURE: 862 17736 -34.9834 27.3873 -10.24 17899.9 -32.9348 48.7915 -55.2869 18059.1 GPRESSURE: 862 -2654.66 10.9372 51.8159 14.3738 -2905.74 22.7237 68.595 63.5289 -2929.38 ENERGY: 862 168.4072 522.3208 1589.0870 17.3284 -247526.0806 22801.1539 50.6186 0.0000 0.0000 -222377.1646 0.0000 -222377.1646 -222377.1646 0.0000 17898.3613 -2829.9283 609237.9502 17898.3613 -2829.9283 PRESSURE: 863 17742.1 -34.7144 30.3704 -9.58764 17895.2 -23.8786 51.4223 -46.0785 18071.2 GPRESSURE: 863 -2658.19 12.7779 50.8217 13.9158 -2922.22 28.1844 71.1865 74.0924 -2931.82 ENERGY: 863 237.1522 547.7657 1590.0311 19.1299 -247587.5500 22808.4505 50.5565 0.0000 0.0000 -222334.4640 0.0000 -222334.4640 -222334.4640 0.0000 17902.8613 -2837.4095 609237.9502 17902.8613 -2837.4095 LINE MINIMIZER BRACKET: DX 0.00111237 0.00111237 DU -76.8306 42.7006 DUDX -122948 -15491.4 90611.4 PRESSURE: 864 17737.2 -34.9537 27.7003 -10.1555 17899.4 -31.5062 49.0556 -53.8373 18061.1 GPRESSURE: 864 -2654.74 11.1338 51.638 14.2456 -2907.88 23.677 68.9102 65.2384 -2929.52 ENERGY: 864 173.7931 524.4090 1589.1414 17.4837 -247535.4551 22801.6559 50.6004 0.0000 0.0000 -222378.3714 0.0000 -222378.3714 -222378.3714 0.0000 17899.2519 -2830.7140 609237.9502 17899.2519 -2830.7140 LINE MINIMIZER BRACKET: DX 0.000159917 0.000952451 DU -1.20682 43.9074 DUDX -15491.4 -158.511 90611.4 PRESSURE: 865 17737.9 -34.9178 27.9026 -10.0853 17899.1 -30.6595 49.2268 -52.9753 18062.2 GPRESSURE: 865 -2654.85 11.2788 51.5245 14.1936 -2909.19 24.2377 69.1051 66.2378 -2929.66 ENERGY: 865 177.7244 525.9120 1589.1889 17.5925 -247540.9905 22802.0432 50.5910 0.0000 0.0000 -222377.9384 0.0000 -222377.9384 -222377.9384 0.0000 17899.7416 -2831.2311 609237.9502 17899.7416 -2831.2311 LINE MINIMIZER BRACKET: DX 0.000159917 9.52451e-05 DU -1.20682 0.433017 DUDX -15491.4 -158.511 8984.28 PRESSURE: 866 17737.3 -34.9413 27.7232 -10.1393 17899.4 -31.4213 49.074 -53.75 18061.2 GPRESSURE: 866 -2654.75 11.1584 51.6278 14.2476 -2908.01 23.7327 68.9301 65.3392 -2929.54 ENERGY: 866 174.1620 524.5510 1589.1457 17.4940 -247536.0317 22801.6893 50.5994 0.0000 0.0000 -222378.3902 0.0000 -222378.3902 -222378.3902 0.0000 17899.2989 -2830.7671 609237.9502 17899.2989 -2830.7671 LINE MINIMIZER BRACKET: DX 9.52451e-06 8.57206e-05 DU -0.0188112 0.451828 DUDX -158.511 755.944 8984.28 PRESSURE: 867 17737.3 -34.9436 27.7207 -10.1423 17899.4 -31.4315 49.072 -53.7604 18061.2 GPRESSURE: 867 -2654.74 11.1522 51.6326 14.2471 -2907.99 23.7277 68.9249 65.3288 -2929.54 ENERGY: 867 174.1106 524.5312 1589.1451 17.4926 -247535.9211 22801.6832 50.5995 0.0000 0.0000 -222378.3588 0.0000 -222378.3588 -222378.3588 0.0000 17899.2986 -2830.7527 609237.9502 17899.2986 -2830.7527 LINE MINIMIZER BRACKET: DX 1.31821e-06 8.57206e-05 DU -0.0314135 0.451828 DUDX 629.328 755.944 8984.28 PRESSURE: 868 17737.3 -34.9411 27.7231 -10.1392 17899.4 -31.421 49.074 -53.75 18061.2 GPRESSURE: 868 -2654.75 11.1585 51.6277 14.2478 -2908.01 23.733 68.9301 65.3392 -2929.54 ENERGY: 868 174.1620 524.5510 1589.1457 17.4940 -247536.0315 22801.6893 50.5994 0.0000 0.0000 -222378.3901 0.0000 -222378.3901 -222378.3901 0.0000 17899.2989 -2830.7671 609237.9502 17899.2989 -2830.7671 LINE MINIMIZER REDUCING GRADIENT FROM 104028 TO 104.028 PRESSURE: 869 17752.5 -36.4089 29.2934 -11.2989 17931 -60.6146 49.9633 -82.6379 18055.3 GPRESSURE: 869 -2649.85 4.88061 56.8478 17.097 -2886.92 -14.4217 67.2705 23.0714 -2946.7 ENERGY: 869 198.2607 533.6283 1590.0546 18.6531 -247637.2313 22807.7876 50.3650 0.0000 0.0000 -222438.4821 0.0000 -222438.4821 -222438.4821 0.0000 17912.9376 -2827.8224 609237.9502 17912.9376 -2827.8224 PRESSURE: 870 17759.3 -35.9746 35.0797 -10.5499 17956.7 -93.829 55.0677 -115.548 18039.1 GPRESSURE: 870 -2655.05 0.815913 63.9747 22.0506 -2875.75 -56.8726 66.8691 -23.407 -2975 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 391.9906 601.5984 1593.4876 24.5879 -247718.3057 22834.4116 50.4535 0.0000 0.0000 -222221.7760 0.0000 -222221.7760 -222221.7760 0.0000 17918.3565 -2835.2673 609237.9502 17918.3565 -2835.2673 LINE MINIMIZER BRACKET: DX 0.00191809 0.00191809 DU -60.092 216.706 DUDX -104028 41009.3 184081 PRESSURE: 871 17749 -36.1624 28.3889 -11.1377 17922.7 -51.9486 49.2529 -74.0583 18058.1 GPRESSURE: 871 -2650.15 6.45767 55.2409 16.068 -2891.87 -3.13853 67.6278 35.5715 -2940.65 ENERGY: 871 173.8596 525.1074 1589.5229 17.8816 -247610.5877 22804.0027 50.3985 0.0000 0.0000 -222449.8149 0.0000 -222449.8149 -222449.8149 0.0000 17909.9364 -2827.5525 609237.9502 17909.9364 -2827.5525 LINE MINIMIZER BRACKET: DX 0.0013744 0.000543693 DU -71.4249 11.3329 DUDX -104028 -70.9505 41009.3 LINE MINIMIZER REDUCING GRADIENT FROM 124960 TO 124.96 PRESSURE: 872 17744.6 -24.7934 22.9681 0.265587 17908.5 -25.1446 43.6155 -46.9515 18057.2 GPRESSURE: 872 -2668.57 18.7014 51.2512 33.6838 -2921.22 30.1024 64.8284 73.2701 -2949.78 ENERGY: 872 178.0322 522.3734 1590.2008 18.1904 -247695.3888 22812.4384 50.1894 0.0000 0.0000 -222523.9643 0.0000 -222523.9643 -222523.9643 0.0000 17903.4284 -2846.5251 609237.9502 17903.4284 -2846.5251 PRESSURE: 873 17737.9 -12.5578 13.8134 12.5366 17889.1 3.09935 34.2425 -18.3997 18047.7 GPRESSURE: 873 -2688.96 31.9987 42.2676 52.4761 -2956.89 64.3137 56.8107 112.102 -2968.04 ENERGY: 873 277.3413 569.6257 1592.3874 20.9530 -247767.0189 22833.6039 50.1519 0.0000 0.0000 -222422.9556 0.0000 -222422.9556 -222422.9556 0.0000 17891.5925 -2871.2968 609237.9502 17891.5925 -2871.2968 LINE MINIMIZER BRACKET: DX 0.00129776 0.00129776 DU -74.1493 101.009 DUDX -124960 10467.1 145488 PRESSURE: 874 17745.1 -25.9696 23.6651 -0.914996 17910.2 -27.8842 44.3329 -49.7186 18057.7 GPRESSURE: 874 -2666.64 17.4338 51.8693 31.851 -2917.99 26.7241 65.3223 69.45 -2948.47 ENERGY: 874 173.3833 520.3097 1590.0664 18.0425 -247687.4890 22811.0218 50.2025 0.0000 0.0000 -222524.4628 0.0000 -222524.4628 -222524.4628 0.0000 17904.3215 -2844.3694 609237.9502 17904.3215 -2844.3694 LINE MINIMIZER BRACKET: DX 0.00116798 0.000129776 DU -74.6478 0.498497 DUDX -124960 -3106.7 10467.1 PRESSURE: 875 17745 -25.6987 23.5108 -0.643658 17909.8 -27.2793 44.1761 -49.1077 18057.6 GPRESSURE: 875 -2667.07 17.728 51.7368 32.2669 -2918.71 27.4676 65.2147 70.2959 -2948.75 ENERGY: 875 174.3398 520.7213 1590.0950 18.0733 -247689.2672 22811.3298 50.1994 0.0000 0.0000 -222524.5085 0.0000 -222524.5085 -222524.5085 0.0000 17904.1291 -2844.8438 609237.9502 17904.1291 -2844.8438 LINE MINIMIZER BRACKET: DX 2.9014e-05 0.000100762 DU -0.0457289 0.544226 DUDX -3106.7 -83.4783 10467.1 LINE MINIMIZER REDUCING GRADIENT FROM 107386 TO 107.386 PRESSURE: 876 17757.1 -39.2774 35.543 -14.1151 17898.6 -41.1121 56.4045 -62.7836 18041.7 GPRESSURE: 876 -2654.57 -5.0913 64.815 15.8625 -2932.4 14.1465 89.7915 62.8766 -2964.24 ENERGY: 876 170.7893 527.0119 1590.3573 17.9616 -247764.0854 22820.7079 50.0068 0.0000 0.0000 -222587.2506 0.0000 -222587.2506 -222587.2506 0.0000 17899.1294 -2850.4014 609237.9502 17899.1294 -2850.4014 PRESSURE: 877 17765.6 -53.5082 47.561 -28.2384 17885.4 -53.6092 68.6209 -75.1206 18013.8 GPRESSURE: 877 -2647.84 -27.9618 75.0468 -0.830506 -2950.77 1.39232 111.746 55.6185 -2992.66 ENERGY: 877 265.8070 562.8222 1592.4470 20.4015 -247829.7204 22839.4873 49.9766 0.0000 0.0000 -222498.7788 0.0000 -222498.7788 -222498.7788 0.0000 17888.2574 -2863.7552 609237.9502 17888.2574 -2863.7552 LINE MINIMIZER BRACKET: DX 0.00129306 0.00129306 DU -62.7421 88.4718 DUDX -107386 10350.3 126122 PRESSURE: 878 17756 -37.9035 34.3505 -12.7508 17899.8 -39.7743 55.1911 -61.4596 18043.9 GPRESSURE: 878 -2655.53 -2.77636 63.6574 17.5207 -2930.8 15.4618 87.4485 63.5898 -2962.06 ENERGY: 878 166.6487 525.0073 1590.2481 17.8566 -247756.9549 22819.3440 50.0188 0.0000 0.0000 -222587.8314 0.0000 -222587.8314 -222587.8314 0.0000 17899.9102 -2849.4660 609237.9502 17899.9102 -2849.4660 LINE MINIMIZER BRACKET: DX 0.00116375 0.000129306 DU -63.3229 0.580771 DUDX -107386 -1448.33 10350.3 PRESSURE: 879 17756.2 -38.0695 34.4916 -12.9164 17899.7 -39.9249 55.3368 -61.6092 18043.6 GPRESSURE: 879 -2655.41 -3.05569 63.7984 17.3177 -2930.99 15.3157 87.7318 63.5083 -2962.33 ENERGY: 879 167.0987 525.2292 1590.2602 17.8680 -247757.8241 22819.5006 50.0172 0.0000 0.0000 -222587.8501 0.0000 -222587.8501 -222587.8501 0.0000 17899.8180 -2849.5754 609237.9502 17899.8180 -2849.5754 LINE MINIMIZER BRACKET: DX 1.57647e-05 0.000113541 DU -0.0187387 0.59951 DUDX -1448.33 -18.2993 10350.3 LINE MINIMIZER REDUCING GRADIENT FROM 89823.8 TO 89.8238 PRESSURE: 880 17754.9 -28.7462 12.0475 -3.34367 17896.9 -39.0297 32.6599 -60.6557 18041.2 GPRESSURE: 880 -2662.66 4.29817 32.983 31.7098 -2940.38 26.6105 61.2564 61.4391 -2975.14 TIMING: 880 CPU: 2.90575, 0.00313327/step Wall: 2.90575, 0.00313327/step, 0.000974794 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 176.3580 533.0603 1590.0684 17.6854 -247847.2597 22827.9070 49.7908 0.0000 0.0000 -222652.3899 0.0000 -222652.3899 -222652.3899 0.0000 17897.6736 -2859.3958 609237.9502 17897.6736 -2859.3958 PRESSURE: 881 17747.4 -19.3976 -13.9278 6.25258 17885.8 -36.6523 6.45155 -58.2214 18033.3 GPRESSURE: 881 -2675.38 13.5554 -1.72168 47.7716 -2959.65 38.5758 32.6244 62.0106 -2996.91 ENERGY: 881 288.4953 581.6557 1591.9824 21.5750 -247925.4036 22847.3079 49.7825 0.0000 0.0000 -222544.6049 0.0000 -222544.6049 -222544.6049 0.0000 17888.8066 -2877.3167 609237.9502 17888.8066 -2877.3167 LINE MINIMIZER BRACKET: DX 0.00168514 0.00168514 DU -64.5398 107.785 DUDX -89823.8 13052.3 114583 PRESSURE: 882 17755.4 -29.9207 15.0841 -4.55068 17897.7 -39.2358 35.7252 -60.8695 18041.8 GPRESSURE: 882 -2661.58 3.16867 37.0481 29.6611 -2938.7 24.9933 64.5415 61.3288 -2972.8 ENERGY: 882 169.4449 529.7592 1589.9632 17.4762 -247836.5491 22826.2281 49.8074 0.0000 0.0000 -222653.8701 0.0000 -222653.8701 -222653.8701 0.0000 17898.3091 -2857.6940 609237.9502 17898.3091 -2857.6940 LINE MINIMIZER BRACKET: DX 0.00147098 0.000214161 DU -66.02 1.4802 DUDX -89823.8 -9.5286 13052.3 LINE MINIMIZER REDUCING GRADIENT FROM 122750 TO 122.75 PRESSURE: 883 17757.8 -28.1937 26.8185 -2.49828 17925.1 -44.6887 46.9696 -66.3968 18059.3 GPRESSURE: 883 -2669.65 8.78831 44.7123 26.7669 -2918.25 18.9919 81.7436 53.812 -2965.23 ENERGY: 883 177.3165 529.4581 1589.9732 19.2447 -247942.4965 22840.3218 49.5252 0.0000 0.0000 -222736.6570 0.0000 -222736.6570 -222736.6570 0.0000 17914.0403 -2851.0428 609237.9502 17914.0403 -2851.0428 PRESSURE: 884 17755 -22.8327 40.4013 3.18662 17951.1 -50.5778 60.0616 -72.3589 18071 GPRESSURE: 884 -2683.24 17.819 53.0452 26.8973 -2900.27 12.7995 99.5635 45.8144 -2963.49 ENERGY: 884 286.1334 571.2289 1592.1334 25.3891 -248033.7253 22869.6190 49.4284 0.0000 0.0000 -222639.7931 0.0000 -222639.7931 -222639.7931 0.0000 17925.6865 -2848.9972 609237.9502 17925.6865 -2848.9972 LINE MINIMIZER BRACKET: DX 0.00140723 0.00140723 DU -82.7868 96.8639 DUDX -122750 5013.07 131953 PRESSURE: 885 17757.8 -28.5352 25.5571 -2.87419 17922.4 -44.1481 45.7573 -65.8471 18057.8 GPRESSURE: 885 -2668.55 8.03853 43.9159 26.9317 -2920.16 19.5791 80.0058 54.6192 -2965.71 ENERGY: 885 171.9355 527.5654 1589.8820 18.8825 -247932.5720 22838.2577 49.5451 0.0000 0.0000 -222736.5038 0.0000 -222736.5038 -222736.5038 0.0000 17912.6683 -2851.4729 609237.9502 17912.6683 -2851.4729 LINE MINIMIZER BRACKET: DX 0.000140723 0.00140723 DU -0.15316 96.8639 DUDX -7849.12 5013.07 131953 PRESSURE: 886 17757.8 -28.3325 26.2866 -2.65243 17924 -44.4794 46.4584 -66.1855 18058.7 GPRESSURE: 886 -2669.17 8.46363 44.373 26.8477 -2919.03 19.2192 81.0244 54.1565 -2965.43 ENERGY: 886 174.9738 528.6142 1589.9342 19.0902 -247938.4578 22839.4555 49.5332 0.0000 0.0000 -222736.8567 0.0000 -222736.8567 -222736.8567 0.0000 17913.4792 -2851.2117 609237.9502 17913.4792 -2851.2117 LINE MINIMIZER BRACKET: DX 8.29128e-05 5.78106e-05 DU -0.352925 0.199765 DUDX -7849.12 -328.878 5013.07 PRESSURE: 887 17757.8 -28.3216 26.3422 -2.63923 17924.1 -44.5034 46.5121 -66.2099 18058.7 GPRESSURE: 887 -2669.22 8.48736 44.4082 26.8394 -2918.95 19.1941 81.0988 54.1237 -2965.41 ENERGY: 887 175.1988 528.6928 1589.9382 19.1052 -247938.8673 22839.5403 49.5324 0.0000 0.0000 -222736.8597 0.0000 -222736.8597 -222736.8597 0.0000 17913.5341 -2851.1957 609237.9502 17913.5341 -2851.1957 LINE MINIMIZER BRACKET: DX 5.78106e-06 5.20295e-05 DU -0.00294392 0.202709 DUDX -328.878 195.378 5013.07 PRESSURE: 888 17757.8 -28.3254 26.3403 -2.64343 17924.1 -44.4957 46.5109 -66.2014 18058.7 GPRESSURE: 888 -2669.2 8.48538 44.4107 26.8353 -2918.96 19.2005 81.0959 54.133 -2965.4 ENERGY: 888 175.1675 528.6819 1589.9376 19.1031 -247938.7627 22839.5290 49.5325 0.0000 0.0000 -222736.8111 0.0000 -222736.8111 -222736.8111 0.0000 17913.5357 -2851.1881 609237.9502 17913.5357 -2851.1881 LINE MINIMIZER BRACKET: DX 8.01498e-07 5.20295e-05 DU -0.0486009 0.202709 DUDX 123.002 195.378 5013.07 PRESSURE: 889 17757.8 -28.3218 26.3423 -2.63923 17924.1 -44.5034 46.512 -66.2099 18058.7 GPRESSURE: 889 -2669.22 8.48724 44.4082 26.8394 -2918.95 19.1941 81.0986 54.1237 -2965.41 ENERGY: 889 175.1988 528.6928 1589.9382 19.1052 -247938.8672 22839.5403 49.5324 0.0000 0.0000 -222736.8596 0.0000 -222736.8596 -222736.8596 0.0000 17913.5344 -2851.1955 609237.9502 17913.5344 -2851.1955 LINE MINIMIZER REDUCING GRADIENT FROM 125892 TO 125.892 PRESSURE: 890 17763 -33.3635 3.59766 -7.39502 17881.5 -46.9043 23.4921 -68.6654 18076.5 GPRESSURE: 890 -2676.38 1.62347 24.6522 14.0492 -2978.21 12.4113 58.721 49.7031 -2963.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 197.8706 530.1233 1589.4737 18.5257 -248052.0781 22863.4438 49.2393 0.0000 0.0000 -222803.4016 0.0000 -222803.4016 -222803.4016 0.0000 17906.9932 -2872.8538 609237.9502 17906.9932 -2872.8538 PRESSURE: 891 17758.7 -36.4347 -22.3557 -10.1779 17834.8 -49.5658 -2.73698 -71.3856 18088.4 GPRESSURE: 891 -2693.09 -3.37853 -1.01928 3.28915 -3043.14 5.03028 29.9814 43.8132 -2968.96 ENERGY: 891 375.2511 581.4560 1590.6617 20.4713 -248146.6331 22906.3008 49.1638 0.0000 0.0000 -222623.3283 0.0000 -222623.3283 -222623.3283 0.0000 17893.9644 -2901.7301 609237.9502 17893.9644 -2901.7301 LINE MINIMIZER BRACKET: DX 0.00150077 0.00150077 DU -66.5421 180.073 DUDX -125892 37270.3 201250 PRESSURE: 892 17762.7 -32.3916 9.07524 -6.48989 17891.6 -46.3343 29.0323 -68.0843 18073 GPRESSURE: 892 -2673.85 2.99907 29.6444 16.8164 -2964.12 14.0261 64.3894 50.8269 -2963.64 ENERGY: 892 178.9742 525.4381 1589.4394 18.4447 -248027.8299 22856.3990 49.2869 0.0000 0.0000 -222809.8474 0.0000 -222809.8474 -222809.8474 0.0000 17909.0982 -2867.2029 609237.9502 17909.0982 -2867.2029 LINE MINIMIZER BRACKET: DX 0.00115807 0.000342695 DU -72.9879 6.44579 DUDX -125892 -177.26 37270.3 PRESSURE: 893 17762.7 -32.5022 8.5432 -6.59489 17890.6 -46.3939 28.4943 -68.1459 18073.4 GPRESSURE: 893 -2674.1 2.84597 29.1632 16.5266 -2965.52 13.8648 63.8468 50.7124 -2963.66 ENERGY: 893 180.4974 525.7857 1589.4393 18.4469 -248030.3213 22857.0582 49.2817 0.0000 0.0000 -222809.8122 0.0000 -222809.8122 -222809.8122 0.0000 17908.8958 -2867.7570 609237.9502 17908.8958 -2867.7570 LINE MINIMIZER BRACKET: DX 0.00115807 3.42695e-05 DU -72.9879 0.0352391 DUDX -125892 -177.26 3555.28 PRESSURE: 894 17762.7 -32.41 9.01904 -6.50782 17891.5 -46.348 28.9747 -68.0973 18073 GPRESSURE: 894 -2673.87 2.9765 29.5915 16.7782 -2964.26 13.9986 64.3313 50.8107 -2963.64 ENERGY: 894 179.1229 525.4717 1589.4394 18.4449 -248028.0428 22856.4581 49.2864 0.0000 0.0000 -222809.8194 0.0000 -222809.8194 -222809.8194 0.0000 17909.0800 -2867.2554 609237.9502 17909.0800 -2867.2554 LINE MINIMIZER BRACKET: DX 0.00115807 3.42695e-06 DU -72.9879 0.0279671 DUDX -125892 -177.26 195.872 PRESSURE: 895 17762.7 -32.3938 9.07372 -6.49143 17891.6 -46.3356 29.0309 -68.0839 18073 GPRESSURE: 895 -2673.86 2.99565 29.6423 16.8136 -2964.13 14.0242 64.3866 50.8278 -2963.63 ENERGY: 895 178.9890 525.4414 1589.4394 18.4448 -248027.8384 22856.4044 49.2869 0.0000 0.0000 -222809.8324 0.0000 -222809.8324 -222809.8324 0.0000 17909.0989 -2867.2062 609237.9502 17909.0989 -2867.2062 LINE MINIMIZER BRACKET: DX 0.00115807 3.42695e-07 DU -72.9879 0.0150084 DUDX -125892 -177.26 -139.877 PRESSURE: 896 17762.7 -32.3915 9.07517 -6.48979 17891.6 -46.3341 29.0325 -68.0842 18073 GPRESSURE: 896 -2673.85 2.99912 29.6444 16.8165 -2964.12 14.0262 64.3895 50.827 -2963.64 ENERGY: 896 178.9742 525.4381 1589.4394 18.4447 -248027.8289 22856.3990 49.2869 0.0000 0.0000 -222809.8465 0.0000 -222809.8465 -222809.8465 0.0000 17909.0985 -2867.2026 609237.9502 17909.0985 -2867.2026 LINE MINIMIZER REDUCING GRADIENT FROM 123539 TO 123.539 PRESSURE: 897 17789.5 -19.6672 9.14965 6.3293 17915.1 -33.4877 29.2826 -55.1455 18083.3 GPRESSURE: 897 -2650.09 12.0257 35.8665 37.7152 -2947.64 33.0643 62.386 65.7701 -2973.74 ENERGY: 897 175.0056 530.5334 1589.7135 18.2208 -248126.4491 22880.1724 48.9970 0.0000 0.0000 -222883.8063 0.0000 -222883.8063 -222883.8063 0.0000 17929.2891 -2857.1542 609237.9502 17929.2891 -2857.1542 PRESSURE: 898 17810.2 -10.2852 8.65819 15.8112 17935.9 -16.4766 28.9637 -38.0413 18086 GPRESSURE: 898 -2631.2 17.4494 38.429 55.0903 -2933.76 56.8035 55.9836 84.9052 -2993.3 ENERGY: 898 284.4334 593.4598 1593.0383 24.6978 -248207.8539 22921.9037 48.9467 0.0000 0.0000 -222741.3742 0.0000 -222741.3742 -222741.3742 0.0000 17944.0196 -2852.7507 609237.9502 17944.0196 -2852.7507 LINE MINIMIZER BRACKET: DX 0.00146055 0.00146055 DU -73.9598 142.432 DUDX -123539 22888.1 172565 PRESSURE: 899 17785.8 -21.428 9.18058 4.55446 17911.7 -35.7399 29.2863 -57.4105 18082.2 GPRESSURE: 899 -2653.47 10.85 35.0693 34.6758 -2950.03 29.8038 63.0029 63.1742 -2971.42 ENERGY: 899 168.1320 525.9018 1589.4965 17.8607 -248112.1561 22875.3479 49.0263 0.0000 0.0000 -222886.3909 0.0000 -222886.3909 -222886.3909 0.0000 17926.5451 -2858.3028 609237.9502 17926.5451 -2858.3028 LINE MINIMIZER BRACKET: DX 0.00123322 0.000227328 DU -76.5444 2.58457 DUDX -123539 -234.154 22888.1 PRESSURE: 900 17786.1 -21.2562 9.17951 4.72716 17912 -35.5196 29.2873 -57.1892 18082.3 GPRESSURE: 900 -2645.67 12.9488 34.6574 35.8457 -2951.31 33.7305 62.9365 64.8568 -2974.57 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00313276 s/step 0.0181294 days/ns 213.492 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 168.6943 526.2954 1589.5150 17.8894 -248113.6519 22875.8086 49.0231 0.0000 0.0000 -222886.4260 0.0000 -222886.4260 -222886.4260 0.0000 17926.8182 -2857.1859 609237.9502 17926.8182 -2857.1859 LINE MINIMIZER BRACKET: DX 2.27328e-05 0.000204595 DU -0.0350834 2.61965 DUDX -234.154 2063.57 22888.1 PRESSURE: 901 17786.1 -21.3067 9.17601 4.67691 17911.9 -35.568 29.282 -57.238 18082.3 GPRESSURE: 901 -2645.74 12.912 34.631 35.7613 -2951.37 33.6549 62.9482 64.8014 -2974.51 ENERGY: 901 168.5307 526.1814 1589.5096 17.8811 -248113.1562 22875.6792 49.0240 0.0000 0.0000 -222886.3503 0.0000 -222886.3503 -222886.3503 0.0000 17926.7525 -2857.2061 609237.9502 17926.7525 -2857.2061 LINE MINIMIZER BRACKET: DX 6.50299e-06 0.000204595 DU -0.0757465 2.61965 DUDX 1406.22 2063.57 22888.1 PRESSURE: 902 17786.1 -21.2564 9.17991 4.72742 17912 -35.5192 29.2874 -57.1894 18082.3 GPRESSURE: 902 -2645.67 12.9486 34.6578 35.846 -2951.31 33.7309 62.9366 64.8567 -2974.57 ENERGY: 902 168.6943 526.2954 1589.5150 17.8894 -248113.6531 22875.8085 49.0231 0.0000 0.0000 -222886.4272 0.0000 -222886.4272 -222886.4272 0.0000 17926.8183 -2857.1858 609237.9502 17926.8183 -2857.1858 LINE MINIMIZER REDUCING GRADIENT FROM 99535 TO 99.535 PRESSURE: 903 17797.3 -36.244 -9.33419 -10.7528 17886.3 -28.3521 11.0921 -49.6879 18086.6 GPRESSURE: 903 -2648.06 8.90342 14.9315 20.1583 -2994.69 33.3332 55.4972 68.1293 -2976.45 ENERGY: 903 191.0684 525.7327 1590.3642 19.1378 -248230.8065 22902.3073 48.6304 0.0000 0.0000 -222953.5657 0.0000 -222953.5657 -222953.5657 0.0000 17923.3960 -2873.0660 609237.9502 17923.3960 -2873.0660 PRESSURE: 904 17805.7 -49.2702 -29.1948 -24.2683 17849.9 -18.1095 -8.45228 -39.1095 18082.6 GPRESSURE: 904 -2653.32 5.71346 -7.72249 5.25473 -3048.77 34.7454 44.968 73.19 -2988.28 ENERGY: 904 365.5576 583.8442 1594.1903 24.8737 -248326.6317 22950.0029 48.5069 0.0000 0.0000 -222759.6563 0.0000 -222759.6563 -222759.6563 0.0000 17912.7552 -2896.7905 609237.9502 17912.7552 -2896.7905 LINE MINIMIZER BRACKET: DX 0.00196925 0.00196925 DU -67.1385 193.909 DUDX -99535 31953.4 165806 PRESSURE: 905 17794.9 -32.7966 -4.71653 -7.18693 17893.5 -30.4109 15.6319 -51.8272 18086.4 GPRESSURE: 905 -2647.15 9.78708 19.9436 23.8457 -2983.14 33.2947 57.5669 67.1336 -2975.02 ENERGY: 905 171.7931 520.3758 1589.8640 18.4534 -248204.3481 22894.0605 48.7007 0.0000 0.0000 -222961.1005 0.0000 -222961.1005 -222961.1005 0.0000 17924.9525 -2868.4384 609237.9502 17924.9525 -2868.4384 LINE MINIMIZER BRACKET: DX 0.00149289 0.00047636 DU -74.6733 7.5348 DUDX -99535 -219.86 31953.4 PRESSURE: 906 17795.2 -33.1497 -5.17239 -7.5497 17892.8 -30.2182 15.185 -51.6266 18086.5 GPRESSURE: 906 -2647.23 9.68927 19.4478 23.4707 -2984.26 33.2965 57.3711 67.2172 -2975.12 ENERGY: 906 173.3191 520.7503 1589.9055 18.5101 -248207.0170 22894.8333 48.6930 0.0000 0.0000 -222961.0058 0.0000 -222961.0058 -222961.0058 0.0000 17924.8227 -2868.8718 609237.9502 17924.8227 -2868.8718 LINE MINIMIZER BRACKET: DX 0.00149289 4.7636e-05 DU -74.6733 0.0947325 DUDX -99535 -219.86 2982.55 PRESSURE: 907 17795 -32.8353 -4.76463 -7.22466 17893.5 -30.3945 15.5848 -51.8093 18086.4 GPRESSURE: 907 -2647.16 9.77468 19.8892 23.8064 -2983.26 33.2901 57.5453 67.1381 -2975.05 ENERGY: 907 171.9417 520.4116 1589.8681 18.4590 -248204.6435 22894.1378 48.6999 0.0000 0.0000 -222961.1253 0.0000 -222961.1253 -222961.1253 0.0000 17924.9333 -2868.4875 609237.9502 17924.9333 -2868.4875 LINE MINIMIZER BRACKET: DX 4.7636e-06 4.28724e-05 DU -0.0247704 0.119503 DUDX -219.86 100.382 2982.55 PRESSURE: 908 17795 -32.8345 -4.75913 -7.22484 17893.5 -30.3907 15.5911 -51.8047 18086.4 GPRESSURE: 908 -2647.16 9.77168 19.8934 23.8074 -2983.24 33.2981 57.5518 67.143 -2975.04 ENERGY: 908 171.9268 520.4080 1589.8677 18.4584 -248204.5925 22894.1310 48.7000 0.0000 0.0000 -222961.1006 0.0000 -222961.1006 -222961.1006 0.0000 17924.9394 -2868.4795 609237.9502 17924.9394 -2868.4795 LINE MINIMIZER BRACKET: DX 4.7636e-07 4.28724e-05 DU -0.0247153 0.119503 DUDX 68.5415 100.382 2982.55 PRESSURE: 909 17795 -32.8357 -4.76455 -7.22465 17893.5 -30.3946 15.5848 -51.8094 18086.4 GPRESSURE: 909 -2647.16 9.77437 19.8893 23.8064 -2983.26 33.2901 57.5453 67.138 -2975.05 ENERGY: 909 171.9417 520.4116 1589.8681 18.4590 -248204.6434 22894.1378 48.6999 0.0000 0.0000 -222961.1252 0.0000 -222961.1252 -222961.1252 0.0000 17924.9332 -2868.4875 609237.9502 17924.9332 -2868.4875 LINE MINIMIZER REDUCING GRADIENT FROM 120896 TO 120.896 PRESSURE: 910 17803.2 -26.4939 21.7393 -1.69964 17925.7 -20.2686 42.3625 -41.2624 18101.5 GPRESSURE: 910 -2648.3 27.1003 48.8832 39.3676 -2958.76 44.8791 85.783 79.5084 -2962.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 190.7172 529.5286 1589.8043 17.9068 -248309.5768 22912.9079 48.3864 0.0000 0.0000 -223020.3256 0.0000 -223020.3256 -223020.3256 0.0000 17943.4507 -2856.4169 609237.9502 17943.4507 -2856.4169 PRESSURE: 911 17799.4 -18.0603 45.1046 5.91931 17952 -11.8077 66.0013 -32.3814 18110.3 GPRESSURE: 911 -2659.48 45.0513 73.2744 55.5258 -2939.2 54.6677 109.543 89.8549 -2957.42 ENERGY: 911 361.4327 585.6493 1590.7968 19.8301 -248396.9609 22948.5402 48.2889 0.0000 0.0000 -222842.4229 0.0000 -222842.4229 -222842.4229 0.0000 17953.9049 -2852.0352 609237.9502 17953.9049 -2852.0352 LINE MINIMIZER BRACKET: DX 0.00147592 0.00147592 DU -59.2004 177.903 DUDX -120896 40474.8 200170 PRESSURE: 912 17802.3 -28.2888 15.3956 -3.29048 17918.2 -22.6533 35.9521 -43.7556 18098.3 GPRESSURE: 912 -2646.99 22.6806 41.9932 35.3923 -2964.38 42.1683 79.1204 76.5931 -2964.62 ENERGY: 912 171.5059 522.8117 1589.6983 17.8071 -248284.8323 22906.6893 48.4448 0.0000 0.0000 -223027.8752 0.0000 -223027.8752 -223027.8752 0.0000 17939.6056 -2858.6621 609237.9502 17939.6056 -2858.6621 LINE MINIMIZER BRACKET: DX 0.00110527 0.000370647 DU -66.75 7.54958 DUDX -120896 -35.3928 40474.8 LINE MINIMIZER REDUCING GRADIENT FROM 118834 TO 118.834 PRESSURE: 913 17830 -48.9906 -8.78714 -24.8748 17915.9 -28.4784 12.2131 -49.0258 18095.5 GPRESSURE: 913 -2631.04 3.41194 9.48128 16.3265 -2981.49 42.8327 33.123 76.0944 -2982.73 ENERGY: 913 177.2886 533.7889 1588.7575 19.2879 -248398.8925 22925.1783 48.1771 0.0000 0.0000 -223106.4142 0.0000 -223106.4142 -223106.4142 0.0000 17947.1574 -2865.0901 609237.9502 17947.1574 -2865.0901 PRESSURE: 914 17851 -67.4458 -33.0397 -44.2061 17911.8 -31.7334 -11.5952 -51.7288 18086.6 GPRESSURE: 914 -2622.49 -14.424 -23.4634 -1.30776 -3000.58 44.3972 -13.0749 76.7018 -3004.93 ENERGY: 914 299.8196 594.7980 1591.9426 28.9753 -248493.1814 22962.7878 48.1590 0.0000 0.0000 -222966.6992 0.0000 -222966.6992 -222966.6992 0.0000 17949.8111 -2876.0001 609237.9502 17949.8111 -2876.0001 LINE MINIMIZER BRACKET: DX 0.00156174 0.00156174 DU -78.539 139.715 DUDX -118834 18808.8 158575 PRESSURE: 915 17826.7 -46.2828 -5.54934 -22.045 17916.4 -27.8278 15.3909 -48.4501 18096.2 GPRESSURE: 915 -2632.69 5.96047 13.9251 18.8513 -2978.99 42.6879 39.3992 76.1009 -2979.95 ENERGY: 915 169.6306 529.3338 1588.6649 18.6206 -248384.5010 22921.5912 48.1989 0.0000 0.0000 -223108.4609 0.0000 -223108.4609 -223108.4609 0.0000 17946.4389 -2863.8748 609237.9502 17946.4389 -2863.8748 LINE MINIMIZER BRACKET: DX 0.00134918 0.000212556 DU -80.5857 2.0467 DUDX -118834 -209.073 18808.8 PRESSURE: 916 17827 -46.5483 -5.88257 -22.3234 17916.3 -27.8792 15.0632 -48.4948 18096.2 GPRESSURE: 916 -2632.52 5.70807 13.476 18.6023 -2979.23 42.7189 38.7661 76.113 -2980.22 ENERGY: 916 170.2977 529.7333 1588.6706 18.6804 -248385.9676 22921.9386 48.1965 0.0000 0.0000 -223108.4505 0.0000 -223108.4505 -223108.4505 0.0000 17946.5159 -2863.9897 609237.9502 17946.5159 -2863.9897 LINE MINIMIZER BRACKET: DX 0.00134918 2.12556e-05 DU -80.5857 0.010368 DUDX -118834 -209.073 1682.26 PRESSURE: 917 17826.8 -46.3213 -5.5975 -22.086 17916.4 -27.8287 15.3427 -48.4506 18096.2 GPRESSURE: 917 -2632.67 5.92196 13.8563 18.8151 -2979.02 42.7015 39.3056 76.108 -2979.99 ENERGY: 917 169.7293 529.3932 1588.6657 18.6294 -248384.7484 22921.6425 48.1985 0.0000 0.0000 -223108.4897 0.0000 -223108.4897 -223108.4897 0.0000 17946.4456 -2863.8961 609237.9502 17946.4456 -2863.8961 LINE MINIMIZER BRACKET: DX 3.1886e-06 1.8067e-05 DU -0.0288184 0.0391865 DUDX -209.073 74.5769 1682.26 LINE MINIMIZER REDUCING GRADIENT FROM 97159.9 TO 97.1599 PRESSURE: 918 17821.9 -40.4602 12.6519 -16.9538 17950.6 -20.1335 33.967 -40.1827 18106.3 GPRESSURE: 918 -2654.13 19.3533 27.6697 16.7353 -2952.58 51.5866 68.0225 90.1693 -2970.99 ENERGY: 918 195.0483 535.4705 1589.0073 18.8430 -248482.7993 22935.8703 47.9929 0.0000 0.0000 -223160.5670 0.0000 -223160.5670 -223160.5670 0.0000 17959.5762 -2859.2338 609237.9502 17959.5762 -2859.2338 PRESSURE: 919 17806.3 -36.6616 30.1282 -13.8873 17981.4 -13.0982 51.8152 -32.5743 18108 GPRESSURE: 919 -2686.27 30.4965 39.7044 12.9175 -2932.17 57.7245 95.1145 101.413 -2970.15 ENERGY: 919 365.4639 590.2623 1591.6622 21.3088 -248563.5725 22966.4726 48.0727 0.0000 0.0000 -222980.3302 0.0000 -222980.3302 -222980.3302 0.0000 17965.2080 -2862.8622 609237.9502 17965.2080 -2862.8622 LINE MINIMIZER BRACKET: DX 0.00172913 0.00172913 DU -52.0773 180.237 DUDX -97159.9 36733.2 170048 PRESSURE: 920 17824.4 -41.8098 7.76289 -18.1016 17941.5 -22.1346 28.9739 -42.3427 18104.4 GPRESSURE: 920 -2652.12 17.2386 26.2802 21.6396 -2959.08 48.8409 60.0306 89.2055 -2970.41 TIMING: 920 CPU: 3.0316, 0.0031462/step Wall: 3.0316, 0.0031462/step, 0.000943861 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 173.5903 528.7855 1588.6768 18.5613 -248457.5073 22930.3951 48.0208 0.0000 0.0000 -223169.4775 0.0000 -223169.4775 -223169.4775 0.0000 17956.7523 -2860.5326 609237.9502 17956.7523 -2860.5326 LINE MINIMIZER BRACKET: DX 0.00125407 0.000475062 DU -60.9878 8.91056 DUDX -97159.9 -221.141 36733.2 PRESSURE: 921 17824.1 -41.6643 8.2412 -17.9763 17942.4 -21.9244 29.4619 -42.1142 18104.6 GPRESSURE: 921 -2652.8 17.5878 26.6293 21.5711 -2958.4 49.0719 60.7904 89.584 -2970.23 ENERGY: 921 175.2381 529.2698 1588.7015 18.5819 -248460.1487 22930.8828 48.0170 0.0000 0.0000 -223169.4575 0.0000 -223169.4575 -223169.4575 0.0000 17957.0492 -2860.4762 609237.9502 17957.0492 -2860.4762 LINE MINIMIZER BRACKET: DX 0.00125407 4.75062e-05 DU -60.9878 0.0200228 DUDX -97159.9 -221.141 3459.66 PRESSURE: 922 17824.3 -41.7865 7.84313 -18.0827 17941.7 -22.1 29.0565 -42.3043 18104.4 GPRESSURE: 922 -2652.23 17.2949 26.3386 21.6259 -2958.94 48.8754 60.1612 89.2709 -2970.39 ENERGY: 922 173.8660 528.8662 1588.6809 18.5647 -248457.9702 22930.4784 48.0201 0.0000 0.0000 -223169.4939 0.0000 -223169.4939 -223169.4939 0.0000 17956.8034 -2860.5233 609237.9502 17956.8034 -2860.5233 LINE MINIMIZER BRACKET: DX 8.17403e-06 3.93321e-05 DU -0.0163178 0.0363405 DUDX -221.141 412.196 3459.66 PRESSURE: 923 17824.3 -41.793 7.8384 -18.0895 17941.7 -22.1021 29.0511 -42.3073 18104.4 GPRESSURE: 923 -2652.22 17.2844 26.3382 21.6228 -2958.96 48.8739 60.1496 89.2646 -2970.4 ENERGY: 923 173.8383 528.8580 1588.6805 18.5644 -248457.9301 22930.4672 48.0202 0.0000 0.0000 -223169.5015 0.0000 -223169.5015 -223169.5015 0.0000 17956.7973 -2860.5265 609237.9502 17956.7973 -2860.5265 LINE MINIMIZER BRACKET: DX 7.35663e-06 8.17403e-07 DU -0.0240134 0.00769567 DUDX -221.141 348.952 412.196 PRESSURE: 924 17824.3 -41.7983 7.82306 -18.094 17941.7 -22.1099 29.0357 -42.3154 18104.4 GPRESSURE: 924 -2652.22 17.2772 26.3229 21.6198 -2958.97 48.8672 60.1298 89.2566 -2970.39 ENERGY: 924 173.8134 528.8507 1588.6801 18.5641 -248457.8774 22930.4558 48.0202 0.0000 0.0000 -223169.4931 0.0000 -223169.4931 -223169.4931 0.0000 17956.7907 -2860.5275 609237.9502 17956.7907 -2860.5275 LINE MINIMIZER BRACKET: DX 7.35663e-07 8.17403e-07 DU -0.00845485 0.00769567 DUDX 291.782 348.952 412.196 PRESSURE: 925 17824.3 -41.7932 7.83867 -18.0896 17941.7 -22.1022 29.0511 -42.3073 18104.4 GPRESSURE: 925 -2652.22 17.2842 26.3385 21.6227 -2958.96 48.8738 60.1496 89.2647 -2970.4 ENERGY: 925 173.8383 528.8580 1588.6805 18.5644 -248457.9303 22930.4672 48.0202 0.0000 0.0000 -223169.5017 0.0000 -223169.5017 -223169.5017 0.0000 17956.7972 -2860.5266 609237.9502 17956.7972 -2860.5266 LINE MINIMIZER REDUCING GRADIENT FROM 119837 TO 119.837 PRESSURE: 926 17841.7 -41.8956 -5.87787 -18.8685 17924.1 -29.0373 15.3985 -48.7699 18078.6 GPRESSURE: 926 -2644.88 17.9066 15.4708 16.7523 -2987.55 44.5383 54.1692 74.198 -3005.15 ENERGY: 926 183.2034 526.8659 1589.7942 19.3115 -248570.7260 22952.1332 47.7655 0.0000 0.0000 -223251.6522 0.0000 -223251.6522 -223251.6522 0.0000 17948.1410 -2879.1938 609237.9502 17948.1410 -2879.1938 PRESSURE: 927 17854.4 -45.1953 -19.2333 -22.8439 17905.4 -41.6225 2.10648 -60.8814 18049.7 GPRESSURE: 927 -2641.97 15.1937 2.97901 9.00384 -3016.75 34.4049 46.7139 53.3886 -3040.29 ENERGY: 927 317.1484 569.3666 1593.5978 25.4119 -248659.5519 22997.7560 47.7354 0.0000 0.0000 -223108.5359 0.0000 -223108.5359 -223108.5359 0.0000 17936.5170 -2899.6710 609237.9502 17936.5170 -2899.6710 LINE MINIMIZER BRACKET: DX 0.00161217 0.00161217 DU -82.1505 143.116 DUDX -119837 18482 160153 PRESSURE: 928 17839.7 -41.7084 -4.06109 -18.5915 17926.5 -27.7899 17.2065 -47.585 18082.3 GPRESSURE: 928 -2645.57 17.9953 17.0317 17.5713 -2983.66 45.4749 55.0232 76.5734 -3000.49 ENERGY: 928 174.8167 524.5378 1589.4744 18.8940 -248557.0741 22947.9221 47.7864 0.0000 0.0000 -223253.6428 0.0000 -223253.6428 -223253.6428 0.0000 17949.5058 -2876.5734 609237.9502 17949.5058 -2876.5734 LINE MINIMIZER BRACKET: DX 0.00139762 0.000214551 DU -84.141 1.99054 DUDX -119837 -209.374 18482 PRESSURE: 929 17839.9 -41.7306 -4.2446 -18.6215 17926.3 -27.9103 17.0238 -47.6991 18081.9 GPRESSURE: 929 -2645.51 17.979 16.8797 17.4906 -2984.06 45.383 54.9328 76.3448 -3000.94 ENERGY: 929 175.5554 524.7314 1589.5040 18.9315 -248558.4878 22948.3257 47.7841 0.0000 0.0000 -223253.6557 0.0000 -223253.6557 -223253.6557 0.0000 17949.3723 -2876.8352 609237.9502 17949.3723 -2876.8352 LINE MINIMIZER BRACKET: DX 2.14551e-05 0.000193096 DU -0.012915 2.00346 DUDX -209.374 1649.67 18482 PRESSURE: 930 17839.8 -41.7219 -4.18116 -18.6091 17926.4 -27.8631 17.0874 -47.6521 18082.1 GPRESSURE: 930 -2645.52 17.9856 16.93 17.5238 -2983.91 45.4252 54.9656 76.4316 -3000.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 175.2822 524.6596 1589.4931 18.9176 -248557.9742 22948.1800 47.7850 0.0000 0.0000 -223253.6567 0.0000 -223253.6567 -223253.6567 0.0000 17949.4214 -2876.7389 609237.9502 17949.4214 -2876.7389 LINE MINIMIZER BRACKET: DX 1.35955e-05 7.85963e-06 DU -0.0139137 0.000998726 DUDX -209.374 968.453 1649.67 PRESSURE: 931 17839.8 -41.7174 -4.15286 -18.6025 17926.4 -27.8424 17.1137 -47.6348 18082.1 GPRESSURE: 931 -2645.54 17.9899 16.9555 17.5378 -2983.86 45.4372 54.9723 76.468 -3000.7 ENERGY: 931 175.1682 524.6297 1589.4885 18.9119 -248557.7452 22948.1140 47.7853 0.0000 0.0000 -223253.6476 0.0000 -223253.6476 -223253.6476 0.0000 17949.4413 -2876.6995 609237.9502 17949.4413 -2876.6995 LINE MINIMIZER BRACKET: DX 3.30509e-06 7.85963e-06 DU -0.00910147 0.000998726 DUDX 681.771 968.453 1649.67 PRESSURE: 932 17839.8 -41.7221 -4.18119 -18.6091 17926.4 -27.863 17.0872 -47.652 18082.1 GPRESSURE: 932 -2645.52 17.9853 16.9299 17.5237 -2983.91 45.4253 54.9655 76.4317 -3000.78 ENERGY: 932 175.2822 524.6596 1589.4931 18.9176 -248557.9746 22948.1799 47.7850 0.0000 0.0000 -223253.6571 0.0000 -223253.6571 -223253.6571 0.0000 17949.4216 -2876.7387 609237.9502 17949.4216 -2876.7387 LINE MINIMIZER REDUCING GRADIENT FROM 131058 TO 131.058 PRESSURE: 933 17850.5 -22.9746 0.451266 -0.536343 17919.2 -33.3302 21.6126 -52.7356 18073.2 GPRESSURE: 933 -2638.99 34.6358 29.9654 36.951 -3000.5 38.1802 61.1579 64.3142 -3021.58 ENERGY: 933 183.5285 532.2256 1589.3262 20.5396 -248661.7337 22973.5353 47.5601 0.0000 0.0000 -223315.0185 0.0000 -223315.0185 -223315.0185 0.0000 17947.6447 -2887.0219 609237.9502 17947.6447 -2887.0219 PRESSURE: 934 17854.8 -6.23221 6.33051 15.5351 17909.2 -41.3159 27.3843 -60.3365 18054.1 GPRESSURE: 934 -2638.55 50.1781 43.5893 55.3725 -3019.85 27.0569 68.0483 49.0941 -3051.49 ENERGY: 934 346.9725 587.7831 1591.7250 26.8694 -248740.6834 23022.7824 47.6251 0.0000 0.0000 -223116.9259 0.0000 -223116.9259 -223116.9259 0.0000 17939.3809 -2903.2974 609237.9502 17939.3809 -2903.2974 LINE MINIMIZER BRACKET: DX 0.00146198 0.00146198 DU -61.3614 198.093 DUDX -131058 46943.3 223798 PRESSURE: 935 17848.3 -27.759 -0.916493 -5.14368 17921.4 -31.7256 20.2722 -51.2329 18076.6 GPRESSURE: 935 -2640.11 30.3202 26.4577 31.8892 -2995.8 40.4331 59.4467 67.766 -3015.08 ENERGY: 935 166.1476 525.4891 1589.1082 19.6434 -248636.6996 22964.6221 47.5913 0.0000 0.0000 -223324.0979 0.0000 -223324.0979 -223324.0979 0.0000 17948.8062 -2883.6631 609237.9502 17948.8062 -2883.6631 LINE MINIMIZER BRACKET: DX 0.00107605 0.000385934 DU -70.4408 9.07938 DUDX -131058 -29.61 46943.3 LINE MINIMIZER REDUCING GRADIENT FROM 107936 TO 107.936 PRESSURE: 936 17849.1 -49.178 -1.33881 -27.1036 17971.1 -26.0353 20.2089 -45.1333 18109.8 GPRESSURE: 936 -2652.99 4.72526 22.1517 5.52388 -2950.67 48.8504 61.3438 76.0721 -2988.05 ENERGY: 936 192.6582 530.7142 1591.0019 22.4129 -248749.5628 22990.0064 47.3610 0.0000 0.0000 -223375.4083 0.0000 -223375.4083 -223375.4083 0.0000 17976.6638 -2863.9048 609237.9502 17976.6638 -2863.9048 PRESSURE: 937 17841.2 -72.8966 0.741692 -51.3589 18012.7 -20.0132 22.6511 -38.7048 18135.5 GPRESSURE: 937 -2673.25 -22.965 20.5305 -23.2995 -2918.4 54.8038 65.8992 81.6383 -2969.64 ENERGY: 937 368.8157 606.0364 1596.8133 36.4802 -248836.4261 23038.8337 47.5086 0.0000 0.0000 -223141.9382 0.0000 -223141.9382 -223141.9382 0.0000 17996.4538 -2853.7632 609237.9502 17996.4538 -2853.7632 LINE MINIMIZER BRACKET: DX 0.00180128 0.00180128 DU -51.3104 233.47 DUDX -107936 50766.6 206947 PRESSURE: 938 17849.8 -42.1319 -1.58712 -19.8851 17956.2 -27.9123 19.8471 -47.1424 18100.2 GPRESSURE: 938 -2647.97 13.1966 23.2996 14.2529 -2963.66 46.3795 60.3712 73.6864 -2995.53 ENERGY: 938 167.7303 521.4142 1589.6810 20.3519 -248716.1983 22979.4647 47.3936 0.0000 0.0000 -223390.1626 0.0000 -223390.1626 -223390.1626 0.0000 17968.7039 -2869.0514 609237.9502 17968.7039 -2869.0514 LINE MINIMIZER BRACKET: DX 0.00122436 0.000576925 DU -66.0647 14.7544 DUDX -107936 -18.2935 50766.6 LINE MINIMIZER REDUCING GRADIENT FROM 91103 TO 91.103 PRESSURE: 939 17869.5 -20.7883 8.40368 1.27205 17967.4 -32.3528 30.4576 -51.3026 18108.8 GPRESSURE: 939 -2640.57 35.5768 27.8288 34.6475 -2972.78 40.9938 67.3433 71.6449 -3000.43 ENERGY: 939 175.6990 517.9160 1590.1677 18.9377 -248809.5406 22994.3164 47.1692 0.0000 0.0000 -223465.3346 0.0000 -223465.3346 -223465.3346 0.0000 17981.8913 -2871.2567 609237.9502 17981.8913 -2871.2567 PRESSURE: 940 17887.1 -2.66205 20.0591 19.2119 17973.7 -34.4991 42.7319 -53.1698 18113.3 GPRESSURE: 940 -2634.4 51.875 35.2048 53.8244 -2984.63 35.0413 76.4593 78.0848 -3018.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 253.6093 552.4733 1592.9717 21.8707 -248888.0487 23021.3921 47.1224 0.0000 0.0000 -223398.6093 0.0000 -223398.6093 -223398.6093 0.0000 17991.3434 -2879.0109 609237.9502 17991.3434 -2879.0109 LINE MINIMIZER BRACKET: DX 0.00159228 0.00159228 DU -75.172 66.7253 DUDX -91103 -3044.16 86533.4 PRESSURE: 941 17871.4 -18.8273 9.47565 3.21385 17968.2 -32.681 31.5909 -51.6029 18109.4 GPRESSURE: 941 -2639.65 34.4012 30.4936 38.1898 -2971.68 37.944 69.5495 77.7329 -3010.64 ENERGY: 941 180.3036 519.6551 1590.3488 19.0284 -248818.0828 22996.4560 47.1565 0.0000 0.0000 -223465.1344 0.0000 -223465.1344 -223465.1344 0.0000 17982.9941 -2873.9922 609237.9502 17982.9941 -2873.9922 LINE MINIMIZER BRACKET: DX 0.00159228 0.000159228 DU -75.172 0.20014 DUDX -91103 -3044.16 5822.73 PRESSURE: 942 17870.2 -20.094 8.77428 1.96084 17967.7 -32.4777 30.8504 -51.4173 18109 GPRESSURE: 942 -2640.06 33.0516 30.1845 36.9739 -2970.89 38.2211 69.0853 77.7799 -3010.2 ENERGY: 942 177.2457 518.4765 1590.2288 18.9643 -248812.5820 22995.0651 47.1645 0.0000 0.0000 -223465.4372 0.0000 -223465.4372 -223465.4372 0.0000 17982.2864 -2873.7176 609237.9502 17982.2864 -2873.7176 LINE MINIMIZER BRACKET: DX 5.63477e-05 0.00010288 DU -0.102611 0.302751 DUDX -3044.16 70.8817 5822.73 LINE MINIMIZER REDUCING GRADIENT FROM 109939 TO 109.939 PRESSURE: 943 17889.3 -45.5703 14.1509 -23.7847 17986.8 -48.2582 37.1748 -67.0409 18121.2 GPRESSURE: 943 -2626.1 0.45649 34.5235 9.61339 -2960.01 20.9575 77.4912 64.9169 -3006.24 ENERGY: 943 187.8693 532.6171 1592.2541 19.8057 -248908.5280 23014.5954 47.0164 0.0000 0.0000 -223514.3700 0.0000 -223514.3700 -223514.3700 0.0000 17999.0810 -2864.1204 609237.9502 17999.0810 -2864.1204 PRESSURE: 944 17898.7 -69.6611 14.7567 -48.1436 17999.7 -62.4853 38.7332 -81.1124 18128.9 GPRESSURE: 944 -2621.68 -30.2709 32.6393 -16.0977 -2953.54 4.22049 79.4562 52.7777 -3006.3 ENERGY: 944 341.2994 582.8027 1596.9042 26.0828 -248985.7577 23051.0733 47.0595 0.0000 0.0000 -223340.5359 0.0000 -223340.5359 -223340.5359 0.0000 18009.1118 -2860.5050 609237.9502 18009.1118 -2860.5050 LINE MINIMIZER BRACKET: DX 0.00145125 0.00145125 DU -48.9328 173.834 DUDX -109939 42829.8 197395 PRESSURE: 945 17885 -38.5789 13.1168 -16.719 17982.2 -43.9728 35.8753 -62.7978 18118.2 GPRESSURE: 945 -2628.98 9.37832 33.9348 17.0758 -2962.56 25.7429 75.763 68.4629 -3006.91 ENERGY: 945 170.4913 524.9848 1591.4201 19.0469 -248883.5148 23007.5225 47.0386 0.0000 0.0000 -223523.0105 0.0000 -223523.0105 -223523.0105 0.0000 17995.1110 -2866.1532 609237.9502 17995.1110 -2866.1532 LINE MINIMIZER BRACKET: DX 0.00104525 0.000406002 DU -57.5733 8.64053 DUDX -109939 -150.702 42829.8 PRESSURE: 946 17885.4 -39.2874 13.2292 -17.4351 17982.6 -44.4029 36.0148 -63.2245 18118.5 GPRESSURE: 946 -2628.69 8.47176 34.0084 16.3211 -2962.31 25.2631 75.9499 68.106 -3006.85 ENERGY: 946 171.7253 525.6161 1591.4942 19.1037 -248886.1725 23008.1620 47.0357 0.0000 0.0000 -223523.0355 0.0000 -223523.0355 -223523.0355 0.0000 17995.5124 -2865.9474 609237.9502 17995.5124 -2865.9474 LINE MINIMIZER BRACKET: DX 4.06002e-05 0.000365402 DU -0.025013 8.66554 DUDX -150.702 4134.15 42829.8 PRESSURE: 947 17885.2 -38.9877 13.1847 -17.1319 17982.4 -44.2132 35.9584 -63.0373 18118.4 GPRESSURE: 947 -2628.82 8.8574 33.9819 16.6372 -2962.43 25.4749 75.8755 68.2655 -3006.88 ENERGY: 947 171.1746 525.3379 1591.4617 19.0785 -248885.0522 23007.8862 47.0369 0.0000 0.0000 -223523.0763 0.0000 -223523.0763 -223523.0763 0.0000 17995.3346 -2866.0400 609237.9502 17995.3346 -2866.0400 LINE MINIMIZER BRACKET: DX 2.29329e-05 1.76673e-05 DU -0.0657724 0.0407594 DUDX -150.702 2269.27 4134.15 PRESSURE: 948 17885.2 -38.8862 13.1656 -17.03 17982.4 -44.1611 35.936 -62.987 18118.3 GPRESSURE: 948 -2628.85 8.98264 33.9663 16.7507 -2962.45 25.5314 75.846 68.3041 -3006.89 ENERGY: 948 171.0206 525.2592 1591.4525 19.0714 -248884.7174 23007.7989 47.0373 0.0000 0.0000 -223523.0775 0.0000 -223523.0775 -223523.0775 0.0000 17995.2838 -2866.0671 609237.9502 17995.2838 -2866.0671 LINE MINIMIZER BRACKET: DX 1.78679e-05 5.06501e-06 DU -0.067001 0.00122854 DUDX -150.702 1734.36 2269.27 PRESSURE: 949 17885.1 -38.8428 13.1648 -16.9864 17982.3 -44.1433 35.9341 -62.9671 18118.3 GPRESSURE: 949 -2628.87 9.03888 33.966 16.7946 -2962.47 25.5536 75.8427 68.3142 -3006.89 ENERGY: 949 170.9355 525.2154 1591.4473 19.0675 -248884.5035 23007.7563 47.0375 0.0000 0.0000 -223523.0439 0.0000 -223523.0439 -223523.0439 0.0000 17995.2606 -2866.0761 609237.9502 17995.2606 -2866.0761 LINE MINIMIZER BRACKET: DX 2.82537e-06 5.06501e-06 DU -0.0335663 0.00122854 DUDX 1436.68 1734.36 2269.27 PRESSURE: 950 17885.2 -38.8864 13.1658 -17.0298 17982.4 -44.1611 35.9359 -62.9871 18118.3 GPRESSURE: 950 -2628.85 8.98243 33.9666 16.751 -2962.45 25.5314 75.8459 68.304 -3006.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 171.0206 525.2592 1591.4525 19.0714 -248884.7187 23007.7989 47.0373 0.0000 0.0000 -223523.0789 0.0000 -223523.0789 -223523.0789 0.0000 17995.2839 -2866.0671 609237.9502 17995.2839 -2866.0671 LINE MINIMIZER REDUCING GRADIENT FROM 113645 TO 113.645 PRESSURE: 951 17887 -22.8813 13.8336 -1.70068 17979.9 -28.4801 38.0259 -47.0528 18113.5 GPRESSURE: 951 -2641.54 25.5637 35.6264 39.1352 -2963.61 46.2772 81.7511 93.4705 -3021.18 ENERGY: 951 174.3673 532.7456 1592.6339 20.9175 -248997.1678 23034.0711 46.8027 0.0000 0.0000 -223595.6297 0.0000 -223595.6297 -223595.6297 0.0000 17993.4775 -2875.4435 609237.9502 17993.4775 -2875.4435 PRESSURE: 952 17884.4 -6.31221 13.3179 14.1945 17976 -13.2821 38.9362 -31.6034 18110 GPRESSURE: 952 -2658.98 43.5782 34.9718 62.9007 -2965.77 64.9907 85.4099 116.608 -3032.73 ENERGY: 952 299.7060 586.6969 1595.9969 27.0898 -249082.3145 23084.9166 46.7734 0.0000 0.0000 -223441.1348 0.0000 -223441.1348 -223441.1348 0.0000 17990.1114 -2885.8281 609237.9502 17990.1114 -2885.8281 LINE MINIMIZER BRACKET: DX 0.00162237 0.00162237 DU -72.5508 154.495 DUDX -113645 24576.2 165640 PRESSURE: 953 17887.1 -25.7839 13.7693 -4.48223 17980.6 -31.1947 37.7094 -49.8126 18114.3 GPRESSURE: 953 -2638.88 22.5354 35.5056 35.0434 -2963.26 42.7249 80.8335 89.1275 -3018.74 ENERGY: 953 164.8997 527.9084 1592.2647 20.2698 -248979.1698 23027.7370 46.8294 0.0000 0.0000 -223599.2608 0.0000 -223599.2608 -223599.2608 0.0000 17993.9818 -2873.6253 609237.9502 17993.9818 -2873.6253 LINE MINIMIZER BRACKET: DX 0.00133468 0.000287694 DU -76.1819 3.63108 DUDX -113645 -280.969 24576.2 PRESSURE: 954 17887.1 -25.4976 13.7825 -4.20861 17980.5 -30.9243 37.748 -49.5387 18114.2 GPRESSURE: 954 -2639.14 22.8379 35.5278 35.4472 -2963.29 43.0808 80.9292 89.557 -3018.99 ENERGY: 954 165.6724 528.3138 1592.2982 20.3284 -248981.0394 23028.3352 46.8264 0.0000 0.0000 -223599.2649 0.0000 -223599.2649 -223599.2649 0.0000 17993.9294 -2873.8103 609237.9502 17993.9294 -2873.8103 LINE MINIMIZER BRACKET: DX 2.87694e-05 0.000258925 DU -0.00414269 3.63522 DUDX -280.969 2188.47 24576.2 PRESSURE: 955 17887.1 -25.628 13.7778 -4.3352 17980.5 -31.0555 37.733 -49.6708 18114.3 GPRESSURE: 955 -2639.03 22.6969 35.5229 35.2594 -2963.27 42.9099 80.8883 89.3512 -3018.87 ENERGY: 955 165.3051 528.1218 1592.2824 20.3007 -248980.1845 23028.0588 46.8278 0.0000 0.0000 -223599.2878 0.0000 -223599.2878 -223599.2878 0.0000 17993.9536 -2873.7233 609237.9502 17993.9536 -2873.7233 LINE MINIMIZER BRACKET: DX 1.52728e-05 1.34967e-05 DU -0.0270263 0.0228836 DUDX -280.969 1029.64 2188.47 PRESSURE: 956 17887.1 -25.6594 13.7747 -4.3648 17980.5 -31.0773 37.7254 -49.6938 18114.3 GPRESSURE: 956 -2639 22.6678 35.5186 35.2179 -2963.28 42.879 80.8722 89.312 -3018.85 ENERGY: 956 165.2298 528.0823 1592.2791 20.2950 -248980.0073 23027.9953 46.8281 0.0000 0.0000 -223599.2977 0.0000 -223599.2977 -223599.2977 0.0000 17993.9555 -2873.7086 609237.9502 17993.9555 -2873.7086 LINE MINIMIZER BRACKET: DX 1.24638e-05 2.80891e-06 DU -0.0369459 0.00991961 DUDX -280.969 788.811 1029.64 PRESSURE: 957 17887.1 -25.6698 13.7787 -4.37479 17980.5 -31.0817 37.729 -49.6981 18114.3 GPRESSURE: 957 -2638.99 22.6592 35.5191 35.2006 -2963.27 42.871 80.8765 89.3022 -3018.85 ENERGY: 957 165.1947 528.0639 1592.2776 20.2924 -248979.9217 23027.9652 46.8282 0.0000 0.0000 -223599.2997 0.0000 -223599.2997 -223599.2997 0.0000 17993.9555 -2873.7027 609237.9502 17993.9555 -2873.7027 LINE MINIMIZER BRACKET: DX 1.1154e-05 1.30982e-06 DU -0.038919 0.00197309 DUDX -280.969 676.26 788.811 PRESSURE: 958 17887.1 -25.6858 13.7806 -4.39058 17980.6 -31.1011 37.7304 -49.7164 18114.3 GPRESSURE: 958 -2638.97 22.6397 35.5226 35.1783 -2963.27 42.8489 80.8741 89.2775 -3018.83 ENERGY: 958 165.1650 528.0482 1592.2763 20.2901 -248979.8429 23027.9463 46.8284 0.0000 0.0000 -223599.2887 0.0000 -223599.2887 -223599.2887 0.0000 17993.9623 -2873.6904 609237.9502 17993.9623 -2873.6904 LINE MINIMIZER BRACKET: DX 1.1154e-06 1.30982e-06 DU -0.0109912 0.00197309 DUDX 580.194 676.26 788.811 PRESSURE: 959 17887.1 -25.6699 13.7785 -4.37466 17980.5 -31.0819 37.7288 -49.6983 18114.3 GPRESSURE: 959 -2638.99 22.6591 35.5189 35.2007 -2963.27 42.8709 80.8763 89.302 -3018.85 ENERGY: 959 165.1947 528.0639 1592.2776 20.2924 -248979.9218 23027.9652 46.8282 0.0000 0.0000 -223599.2998 0.0000 -223599.2998 -223599.2998 0.0000 17993.9555 -2873.7026 609237.9502 17993.9555 -2873.7026 LINE MINIMIZER REDUCING GRADIENT FROM 110152 TO 110.152 PRESSURE: 960 17918.4 -28.837 14.734 -8.60719 17987.8 -44.4594 40.2352 -62.4799 18132.8 GPRESSURE: 960 -2613.89 21.5676 47.615 33.9104 -2955.87 23.7446 77.9509 65.5669 -3000.47 TIMING: 960 CPU: 3.1573, 0.00314244/step Wall: 3.1573, 0.00314244/step, 0.000907816 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 181.3823 519.3104 1591.8047 19.2570 -249095.9592 23062.6668 46.5073 0.0000 0.0000 -223675.0307 0.0000 -223675.0307 -223675.0307 0.0000 18013.0189 -2856.7449 609237.9502 18013.0189 -2856.7449 PRESSURE: 961 17951.2 -31.1224 17.58 -11.9561 17992.6 -55.4159 44.6336 -72.8398 18151 GPRESSURE: 961 -2588.92 23.4378 55.9966 35.0713 -2956.12 4.37463 74.0882 42.6747 -2980.1 ENERGY: 961 305.6022 561.0068 1596.0778 25.9191 -249183.3520 23125.1354 46.4840 0.0000 0.0000 -223523.1266 0.0000 -223523.1266 -223523.1266 0.0000 18031.6213 -2841.7125 609237.9502 18031.6213 -2841.7125 LINE MINIMIZER BRACKET: DX 0.00170505 0.00170505 DU -75.7308 151.904 DUDX -110152 22073.9 156569 PRESSURE: 962 17913.2 -28.4114 14.4205 -8.00416 17986.8 -42.5 39.6614 -60.6176 18129.9 GPRESSURE: 962 -2617.69 21.367 46.2977 33.7898 -2956.12 26.9899 78.6737 69.438 -3003.82 ENERGY: 962 171.1970 517.2170 1591.5829 18.8520 -249078.6999 23055.1111 46.5401 0.0000 0.0000 -223678.1998 0.0000 -223678.1998 -223678.1998 0.0000 18009.9427 -2859.2102 609237.9502 18009.9427 -2859.2102 LINE MINIMIZER BRACKET: DX 0.00142202 0.000283031 DU -78.9 3.16912 DUDX -110152 -328.359 22073.9 PRESSURE: 963 17913.7 -28.4551 14.4437 -8.06506 17986.9 -42.7062 39.712 -60.8152 18130.2 GPRESSURE: 963 -2617.32 21.3892 46.4237 33.8 -2956.08 26.6598 78.5987 69.0492 -3003.46 ENERGY: 963 172.0792 517.3569 1591.5984 18.8828 -249080.4524 23055.8438 46.5365 0.0000 0.0000 -223678.1549 0.0000 -223678.1549 -223678.1549 0.0000 18010.2589 -2858.9549 609237.9502 18010.2589 -2858.9549 LINE MINIMIZER BRACKET: DX 0.00142202 2.83031e-05 DU -78.9 0.0449019 DUDX -110152 -328.359 1892.54 PRESSURE: 964 17913.3 -28.4143 14.4217 -8.00848 17986.8 -42.522 39.6667 -60.6416 18129.9 GPRESSURE: 964 -2617.66 21.3705 46.308 33.7919 -2956.12 26.9584 78.667 69.3956 -3003.78 ENERGY: 964 171.2839 517.2304 1591.5844 18.8549 -249078.9051 23055.1957 46.5398 0.0000 0.0000 -223678.2161 0.0000 -223678.2161 -223678.2161 0.0000 18009.9733 -2859.1852 609237.9502 18009.9733 -2859.1852 LINE MINIMIZER BRACKET: DX 2.83031e-06 2.54728e-05 DU -0.0163417 0.0612436 DUDX -328.359 -106.399 1892.54 LINE MINIMIZER REDUCING GRADIENT FROM 108765 TO 108.765 PRESSURE: 965 17905.8 -21.1742 -0.100206 -1.50379 18021.1 -46.3634 26.0997 -63.8482 18125.1 GPRESSURE: 965 -2638.4 31.4486 29.3607 44.3342 -2933.64 19.2209 63.1893 59.3573 -3020.47 ENERGY: 965 183.5110 527.4507 1593.5924 22.2917 -249194.1898 23094.1281 46.3858 0.0000 0.0000 -223726.8300 0.0000 -223726.8300 -223726.8300 0.0000 18017.3082 -2864.1732 609237.9502 18017.3082 -2864.1732 PRESSURE: 966 17894.3 -17.1821 -18.4266 1.75858 18052.4 -46.9527 8.73042 -63.8079 18113.7 GPRESSURE: 966 -2664.37 39.6385 6.31755 52.8428 -2913.77 12.2766 41.333 50.3867 -3042.76 ENERGY: 966 344.2545 592.3547 1600.1055 35.9224 -249282.3863 23160.0262 46.5549 0.0000 0.0000 -223503.1681 0.0000 -223503.1681 -223503.1681 0.0000 18020.1130 -2873.6342 609237.9502 18020.1130 -2873.6342 LINE MINIMIZER BRACKET: DX 0.00167967 0.00167967 DU -48.6139 223.662 DUDX -108765 51653.8 214440 PRESSURE: 967 17908.7 -23.1804 4.86067 -3.27323 18010.5 -45.6629 30.7516 -63.3495 18127.5 GPRESSURE: 967 -2630.97 28.4251 35.389 41.1675 -2940.59 21.4724 68.7679 62.4513 -3014.24 ENERGY: 967 163.5813 518.0730 1592.3029 20.1009 -249160.1149 23078.9462 46.3999 0.0000 0.0000 -223740.7107 0.0000 -223740.7107 -223740.7107 0.0000 18015.5709 -2861.9299 609237.9502 18015.5709 -2861.9299 LINE MINIMIZER BRACKET: DX 0.00114142 0.000538247 DU -62.4945 13.8806 DUDX -108765 -347.091 51653.8 PRESSURE: 968 17908.5 -22.9851 4.39179 -3.10193 18011.5 -45.7492 30.3147 -63.4177 18127.3 GPRESSURE: 968 -2631.68 28.7183 34.8259 41.4748 -2939.89 21.2397 68.2566 62.1472 -3014.84 ENERGY: 968 164.8885 518.7434 1592.4044 20.2716 -249163.6643 23080.3490 46.3970 0.0000 0.0000 -223740.6104 0.0000 -223740.6104 -223740.6104 0.0000 18015.7617 -2862.1338 609237.9502 18015.7617 -2862.1338 LINE MINIMIZER BRACKET: DX 0.00114142 5.38247e-05 DU -62.4945 0.100252 DUDX -108765 -347.091 4825.44 PRESSURE: 969 17908.7 -23.1614 4.82181 -3.25648 18010.6 -45.6714 30.717 -63.3581 18127.5 GPRESSURE: 969 -2631.03 28.4549 35.3397 41.1945 -2940.51 21.447 68.7292 62.4196 -3014.3 ENERGY: 969 163.7052 518.1375 1592.3128 20.1175 -249160.4510 23079.0833 46.3996 0.0000 0.0000 -223740.6950 0.0000 -223740.6950 -223740.6950 0.0000 18015.5930 -2861.9460 609237.9502 18015.5930 -2861.9460 LINE MINIMIZER BRACKET: DX 0.00114142 5.38247e-06 DU -62.4945 0.0156067 DUDX -108765 -347.091 170.133 PRESSURE: 970 17908.7 -23.1882 4.86065 -3.28057 18010.5 -45.6636 30.7529 -63.3512 18127.5 GPRESSURE: 970 -2630.97 28.419 35.3865 41.1581 -2940.57 21.4698 68.7716 62.4469 -3014.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 163.5936 518.0794 1592.3039 20.1026 -249160.1304 23078.9610 46.3999 0.0000 0.0000 -223740.6900 0.0000 -223740.6900 -223740.6900 0.0000 18015.5778 -2861.9257 609237.9502 18015.5778 -2861.9257 LINE MINIMIZER BRACKET: DX 0.00114142 5.38247e-07 DU -62.4945 0.0206017 DUDX -108765 -347.091 -295.119 PRESSURE: 971 17908.7 -23.1804 4.86048 -3.27329 18010.5 -45.6624 30.7517 -63.3494 18127.5 GPRESSURE: 971 -2630.97 28.425 35.3887 41.1674 -2940.59 21.4728 68.768 62.4514 -3014.24 ENERGY: 971 163.5813 518.0730 1592.3029 20.1009 -249160.1146 23078.9462 46.3999 0.0000 0.0000 -223740.7104 0.0000 -223740.7104 -223740.7104 0.0000 18015.5711 -2861.9298 609237.9502 18015.5711 -2861.9298 LINE MINIMIZER REDUCING GRADIENT FROM 84819.3 TO 84.8193 PRESSURE: 972 17932.6 -32.7924 19.2705 -12.7745 18050.1 -41.8621 45.6086 -59.3223 18156.8 GPRESSURE: 972 -2619.63 19.6371 56.6635 32.371 -2918.16 29.3099 84.841 72.9753 -2998.16 ENERGY: 972 186.7277 527.2018 1593.5866 18.6682 -249266.9778 23107.3044 46.3380 0.0000 0.0000 -223787.1511 0.0000 -223787.1511 -223787.1511 0.0000 18046.4739 -2845.3184 609237.9502 18046.4739 -2845.3184 PRESSURE: 973 17954.5 -42.8391 28.6089 -22.7104 18081.9 -35.3532 55.3937 -52.583 18181.6 GPRESSURE: 973 -2608.95 10.7725 71.8783 23.6841 -2903.3 39.3639 94.7642 85.3404 -2986.12 ENERGY: 973 323.4647 576.9409 1598.1935 23.2920 -249356.1634 23152.9570 46.4709 0.0000 0.0000 -223634.8445 0.0000 -223634.8445 -223634.8445 0.0000 18072.6470 -2832.7905 609237.9502 18072.6470 -2832.7905 LINE MINIMIZER BRACKET: DX 0.00171889 0.00171889 DU -46.4407 152.307 DUDX -84819.3 30784.8 145632 PRESSURE: 974 17926.5 -30.1436 15.9373 -10.1554 18040.4 -43.1357 42.1576 -60.6569 18149.4 GPRESSURE: 974 -2622.46 22.0258 51.5901 34.7444 -2923.28 27.0077 81.1673 70.0114 -3002 ENERGY: 974 169.3500 520.7711 1592.9172 18.4537 -249240.2307 23098.1591 46.3355 0.0000 0.0000 -223794.2440 0.0000 -223794.2440 -223794.2440 0.0000 18038.7516 -2849.2467 609237.9502 18038.7516 -2849.2467 LINE MINIMIZER BRACKET: DX 0.00126116 0.000457727 DU -53.5336 7.09296 DUDX -84819.3 -44.4188 30784.8 LINE MINIMIZER REDUCING GRADIENT FROM 109484 TO 109.484 PRESSURE: 975 17971.1 -41.9403 6.07304 -21.5021 18073.4 -36.7466 32.8301 -54.0335 18155.4 GPRESSURE: 975 -2587.88 9.6236 46.028 19.2763 -2913.83 35.3116 65.9755 78.7291 -3016.15 ENERGY: 975 185.0413 524.6684 1595.2365 19.4248 -249369.7777 23139.1384 46.2668 0.0000 0.0000 -223860.0015 0.0000 -223860.0015 -223860.0015 0.0000 18066.6515 -2839.2858 609237.9502 18066.6515 -2839.2858 PRESSURE: 976 18018.2 -51.563 -6.42273 -30.6725 18110.7 -27.706 20.8668 -44.7606 18158.3 GPRESSURE: 976 -2548.89 -0.830838 36.0618 5.44881 -2897.98 46.3702 46.3563 89.7178 -3030.11 ENERGY: 976 307.1825 575.9960 1601.0068 30.4474 -249471.4627 23210.0387 46.4856 0.0000 0.0000 -223700.3057 0.0000 -223700.3057 -223700.3057 0.0000 18095.7392 -2825.6622 609237.9502 18095.7392 -2825.6622 LINE MINIMIZER BRACKET: DX 0.0016015 0.0016015 DU -65.7575 159.696 DUDX -109484 28167.6 171027 PRESSURE: 977 17961.9 -39.7036 8.32323 -19.3571 18066.5 -38.2398 34.9703 -55.5741 18154.5 GPRESSURE: 977 -2595.18 12.0026 47.5222 22.2966 -2916.13 33.4248 69.4435 76.7916 -3013.14 ENERGY: 977 173.2910 519.9962 1594.4386 18.5100 -249345.6063 23128.5436 46.2574 0.0000 0.0000 -223864.5695 0.0000 -223864.5695 -223864.5695 0.0000 18060.9664 -2841.4836 609237.9502 18060.9664 -2841.4836 LINE MINIMIZER BRACKET: DX 0.00127569 0.000325812 DU -70.3255 4.56801 DUDX -109484 -352.035 28167.6 PRESSURE: 978 17962.9 -39.9327 8.11308 -19.577 18067.2 -38.087 34.7698 -55.4165 18154.6 GPRESSURE: 978 -2594.45 11.7586 47.3879 21.9898 -2915.9 33.6162 69.1139 76.9884 -3013.44 ENERGY: 978 174.2670 520.3714 1594.5111 18.5836 -249348.0935 23129.5549 46.2578 0.0000 0.0000 -223864.5478 0.0000 -223864.5478 -223864.5478 0.0000 18061.5381 -2841.2642 609237.9502 18061.5381 -2841.2642 LINE MINIMIZER BRACKET: DX 0.00127569 3.25812e-05 DU -70.3255 0.0217004 DUDX -109484 -352.035 2482.2 PRESSURE: 979 17962.1 -39.7383 8.28738 -19.39 18066.6 -38.2102 34.9355 -55.5439 18154.5 GPRESSURE: 979 -2595.04 11.9643 47.4977 22.2471 -2916.08 33.4616 69.3838 76.8311 -3013.19 ENERGY: 979 173.4566 520.0596 1594.4510 18.5225 -249346.0017 23128.7156 46.2575 0.0000 0.0000 -223864.5390 0.0000 -223864.5390 -223864.5390 0.0000 18061.0711 -2841.4397 609237.9502 18061.0711 -2841.4397 LINE MINIMIZER BRACKET: DX 0.00127569 5.63303e-06 DU -70.3255 0.0305351 DUDX -109484 -352.035 137.859 PRESSURE: 980 17962 -39.6994 8.32335 -19.3537 18066.5 -38.2339 34.9698 -55.568 18154.5 GPRESSURE: 980 -2592.47 12.8442 46.2586 25.0529 -2922.19 29.1123 69.8191 74.3492 -3014.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 173.3075 520.0025 1594.4398 18.5113 -249345.6484 23128.5656 46.2574 0.0000 0.0000 -223864.5643 0.0000 -223864.5643 -223864.5643 0.0000 18060.9799 -2843.1127 609237.9502 18060.9799 -2843.1127 LINE MINIMIZER BRACKET: DX 0.00127569 5.63303e-07 DU -70.3255 0.00521394 DUDX -109484 -352.035 -302.776 PRESSURE: 981 17961.9 -39.7037 8.32324 -19.3569 18066.5 -38.24 34.9692 -55.5734 18154.5 GPRESSURE: 981 -2592.49 12.8396 46.26 25.0516 -2922.19 29.1044 69.8218 74.342 -3014.68 ENERGY: 981 173.2910 519.9962 1594.4386 18.5100 -249345.6119 23128.5432 46.2574 0.0000 0.0000 -223864.5755 0.0000 -223864.5755 -223864.5755 0.0000 18060.9665 -2843.1207 609237.9502 18060.9665 -2843.1207 LINE MINIMIZER REDUCING GRADIENT FROM 111895 TO 111.895 PRESSURE: 982 17963.4 -40.0694 15.1376 -19.4075 18084 -34.3747 42.1008 -51.2501 18196.1 GPRESSURE: 982 -2605.76 11.9026 57.6505 29.753 -2916.51 28.099 74.0183 73.7323 -2965.47 ENERGY: 982 170.7222 527.1534 1593.8551 17.6825 -249471.7700 23179.1641 46.1877 0.0000 0.0000 -223937.0049 0.0000 -223937.0049 -223937.0049 0.0000 18081.1513 -2829.2460 609237.9502 18081.1513 -2829.2460 PRESSURE: 983 17965.9 -40.8715 21.2555 -19.8901 18104.2 -28.756 48.5373 -45.1777 18243.2 GPRESSURE: 983 -2616.82 11.4424 67.1655 35.5411 -2906.57 27.7791 76.2258 73.4893 -2910.02 ENERGY: 983 267.4378 580.0872 1596.2583 21.8417 -249566.8098 23261.2025 46.4006 0.0000 0.0000 -223793.5816 0.0000 -223793.5816 -223793.5816 0.0000 18104.4314 -2811.1368 609237.9502 18104.4314 -2811.1368 LINE MINIMIZER BRACKET: DX 0.00160904 0.00160904 DU -72.4295 143.423 DUDX -111895 21997.8 156823 PRESSURE: 984 17963.2 -39.9412 14.061 -19.332 18080.9 -35.1204 40.9716 -52.0724 18189 GPRESSURE: 984 -2603.66 12.0625 55.8827 28.9023 -2917.68 28.2283 73.4576 73.8351 -2973.92 ENERGY: 984 164.2245 522.8070 1593.7387 17.4654 -249453.1776 23168.8225 46.1797 0.0000 0.0000 -223939.9398 0.0000 -223939.9398 -223939.9398 0.0000 18077.6962 -2831.7547 609237.9502 18077.6962 -2831.7547 LINE MINIMIZER BRACKET: DX 0.00134494 0.000264097 DU -75.3643 2.93485 DUDX -111895 -133.626 21997.8 PRESSURE: 985 17963.2 -39.9603 14.1701 -19.3466 18081.2 -35.048 41.0879 -51.9922 18189.7 GPRESSURE: 985 -2603.87 12.0393 56.0634 28.9774 -2917.58 28.2211 73.5163 73.827 -2973.07 ENERGY: 985 164.7526 523.1811 1593.7465 17.4810 -249455.0609 23169.8217 46.1802 0.0000 0.0000 -223939.8978 0.0000 -223939.8978 -223939.8978 0.0000 18078.0415 -2831.5067 609237.9502 18078.0415 -2831.5067 LINE MINIMIZER BRACKET: DX 0.00134494 2.64097e-05 DU -75.3643 0.0419554 DUDX -111895 -133.626 2069.92 PRESSURE: 986 17963.2 -39.9527 14.0741 -19.343 18081 -35.1127 40.9855 -52.0634 18189 GPRESSURE: 986 -2603.69 12.0538 55.9034 28.9036 -2917.68 28.2285 73.4665 73.8355 -2973.82 ENERGY: 986 164.2761 522.8438 1593.7395 17.4669 -249453.3740 23168.9236 46.1797 0.0000 0.0000 -223939.9443 0.0000 -223939.9443 -223939.9443 0.0000 18077.7297 -2831.7315 609237.9502 18077.7297 -2831.7315 LINE MINIMIZER BRACKET: DX 2.64097e-06 2.37687e-05 DU -0.00451825 0.0464736 DUDX -133.626 86.7034 2069.92 LINE MINIMIZER REDUCING GRADIENT FROM 81667.8 TO 81.6678 PRESSURE: 987 17985.3 -27.2299 -5.78126 -6.03024 18104.3 -42.0825 21.2604 -58.892 18180.3 GPRESSURE: 987 -2583.22 22.4679 34.8018 43.1223 -2891.01 22.6585 47.745 68.1496 -2986.93 ENERGY: 987 184.4184 530.1279 1594.7698 19.9900 -249564.4692 23212.9711 46.1997 0.0000 0.0000 -223975.9924 0.0000 -223975.9924 -223975.9924 0.0000 18089.9802 -2820.3863 609237.9502 18089.9802 -2820.3863 PRESSURE: 988 18004.6 -13.5077 -23.053 8.28218 18120.6 -51.4526 4.11913 -68.1202 18168.2 GPRESSURE: 988 -2564.97 33.8179 16.4263 58.686 -2870.73 14.1815 24.2899 59.1005 -3003.1 ENERGY: 988 334.7124 577.7877 1598.2304 32.2403 -249653.2345 23277.8205 46.4701 0.0000 0.0000 -223785.9731 0.0000 -223785.9731 -223785.9731 0.0000 18097.8124 -2812.9313 609237.9502 18097.8124 -2812.9313 LINE MINIMIZER BRACKET: DX 0.00180974 0.00180974 DU -36.0481 190.019 DUDX -81667.8 42048.6 169182 PRESSURE: 989 17978.3 -31.6085 0.668009 -10.6095 18097.2 -39.4974 27.6648 -56.3544 18183.7 GPRESSURE: 989 -2589.71 18.8571 41.6678 38.1688 -2899.24 24.8585 56.2356 70.4612 -2982.09 ENERGY: 989 162.9829 523.1761 1594.0322 18.2219 -249529.2429 23195.8090 46.1648 0.0000 0.0000 -223988.8559 0.0000 -223988.8559 -223988.8559 0.0000 18086.3849 -2823.6787 609237.9502 18086.3849 -2823.6787 LINE MINIMIZER BRACKET: DX 0.00119573 0.000614007 DU -48.9116 12.8635 DUDX -81667.8 -73.5874 42048.6 LINE MINIMIZER REDUCING GRADIENT FROM 98705.1 TO 98.7051 PRESSURE: 990 17990 -36.115 12.5721 -14.4887 18133.9 -41.7136 39.7366 -58.4682 18193 GPRESSURE: 990 -2580.49 14.0291 55.9653 23.5229 -2867.07 22.3987 71.3628 70.5772 -2981.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 168.9703 518.3017 1594.2794 20.3883 -249633.8721 23231.8887 46.1744 0.0000 0.0000 -224053.8692 0.0000 -224053.8692 -224053.8692 0.0000 18105.6567 -2809.8305 609237.9502 18105.6567 -2809.8305 PRESSURE: 991 18001.4 -39.6362 25.3628 -17.3847 18173.5 -45.1597 52.6931 -61.8125 18199.1 GPRESSURE: 991 -2569.7 10.7068 71.6787 10.7562 -2832.29 18.3512 87.3901 68.8998 -2984.41 ENERGY: 991 241.2896 540.8259 1595.4859 25.3281 -249719.6392 23283.5307 46.3568 0.0000 0.0000 -223986.8222 0.0000 -223986.8222 -223986.8222 0.0000 18124.6640 -2795.4643 609237.9502 18124.6640 -2795.4643 LINE MINIMIZER BRACKET: DX 0.00132625 0.00132625 DU -65.0133 67.0471 DUDX -98705.1 793.989 100606 PRESSURE: 992 17988.8 -35.696 11.3461 -14.1324 18130.1 -41.4344 38.4925 -58.2011 18192.3 GPRESSURE: 992 -2581.48 14.4409 54.4774 24.9117 -2870.41 22.7134 69.8147 70.6485 -2981.79 ENERGY: 992 165.3675 517.5499 1594.2131 20.0410 -249624.2768 23227.6057 46.1657 0.0000 0.0000 -224053.3341 0.0000 -224053.3341 -224053.3341 0.0000 18103.7496 -2811.2280 609237.9502 18103.7496 -2811.2280 LINE MINIMIZER BRACKET: DX 0.000132625 0.00132625 DU -0.535186 67.0471 DUDX -9204.38 793.989 100606 PRESSURE: 993 17989.9 -36.0629 12.4525 -14.4434 18133.6 -41.6947 39.6148 -58.4502 18193 GPRESSURE: 993 -2580.61 14.069 55.822 23.6696 -2867.41 22.4149 71.2096 70.581 -2981.91 ENERGY: 993 168.5752 518.2086 1594.2725 20.3525 -249632.9354 23231.4490 46.1735 0.0000 0.0000 -224053.9042 0.0000 -224053.9042 -224053.9042 0.0000 18105.4594 -2809.9760 609237.9502 18105.4594 -2809.9760 LINE MINIMIZER BRACKET: DX 0.000119363 1.32625e-05 DU -0.570101 0.0349159 DUDX -9204.38 -236.145 793.989 PRESSURE: 994 17989.9 -36.0756 12.4687 -14.4561 18133.6 -41.6895 39.6321 -58.4449 18193 GPRESSURE: 994 -2580.59 14.054 55.8407 23.6441 -2867.37 22.422 71.229 70.5889 -2981.9 ENERGY: 994 168.6138 518.2172 1594.2732 20.3561 -249632.9976 23231.5033 46.1736 0.0000 0.0000 -224053.8604 0.0000 -224053.8604 -224053.8604 0.0000 18105.4901 -2809.9520 609237.9502 18105.4901 -2809.9520 LINE MINIMIZER BRACKET: DX 0.000119363 1.32625e-06 DU -0.570101 0.0437105 DUDX -9204.38 -236.145 -136.586 PRESSURE: 995 17989.9 -36.0628 12.4526 -14.4434 18133.6 -41.6949 39.6148 -58.4505 18193 GPRESSURE: 995 -2580.61 14.0691 55.822 23.6696 -2867.41 22.4148 71.2096 70.5807 -2981.91 ENERGY: 995 168.5752 518.2086 1594.2725 20.3525 -249632.9351 23231.4490 46.1735 0.0000 0.0000 -224053.9038 0.0000 -224053.9038 -224053.9038 0.0000 18105.4593 -2809.9760 609237.9502 18105.4593 -2809.9760 LINE MINIMIZER REDUCING GRADIENT FROM 96414 TO 96.414 PRESSURE: 996 18009.3 -50.4393 -5.08071 -28.2806 18156.4 -43.3086 22.8613 -59.8015 18210 GPRESSURE: 996 -2577.47 -0.235968 36.4076 8.92706 -2861.57 21.58 52.5558 66.8629 -2975.81 ENERGY: 996 176.3326 528.5001 1594.4718 19.9029 -249756.3446 23283.4805 46.2138 0.0000 0.0000 -224107.4429 0.0000 -224107.4429 -224107.4429 0.0000 18125.2357 -2804.9491 609237.9502 18125.2357 -2804.9491 PRESSURE: 997 18026.6 -67.8887 -22.2529 -45.1888 18179.3 -46.2949 6.46981 -62.5236 18224.4 GPRESSURE: 997 -2576.07 -16.8625 16.0665 -8.19433 -2854.7 18.4524 32.0398 61.2876 -2970.18 ENERGY: 997 287.6860 585.1836 1596.8137 22.7257 -249852.4393 23357.9973 46.5392 0.0000 0.0000 -223955.4937 0.0000 -223955.4937 -223955.4937 0.0000 18143.4578 -2800.3136 609237.9502 18143.4578 -2800.3136 LINE MINIMIZER BRACKET: DX 0.00160299 0.00160299 DU -53.5391 151.949 DUDX -96414 30167.9 159960 PRESSURE: 998 18004.9 -46.7499 -0.92999 -24.7192 18151.1 -42.7657 26.8269 -59.3213 18206.3 GPRESSURE: 998 -2578.02 3.36404 41.1296 12.6153 -2862.97 22.0059 57.1718 67.9663 -2977.09 ENERGY: 998 165.2880 521.7287 1594.2238 19.7330 -249729.4913 23269.2108 46.1785 0.0000 0.0000 -224113.1286 0.0000 -224113.1286 -224113.1286 0.0000 18120.7383 -2806.0265 609237.9502 18120.7383 -2806.0265 LINE MINIMIZER BRACKET: DX 0.00122261 0.000380374 DU -59.2248 5.68572 DUDX -96414 -238.948 30167.9 PRESSURE: 999 18005.3 -47.1155 -1.34211 -25.0731 18151.6 -42.8118 26.4331 -59.3605 18206.7 GPRESSURE: 999 -2577.96 3.00788 40.6635 12.2444 -2862.83 21.9735 56.7185 67.8713 -2976.96 ENERGY: 999 166.1312 522.2826 1594.2429 19.7420 -249732.2491 23270.5838 46.1813 0.0000 0.0000 -224113.0853 0.0000 -224113.0853 -224113.0853 0.0000 18121.1946 -2805.9141 609237.9502 18121.1946 -2805.9141 LINE MINIMIZER BRACKET: DX 0.00122261 3.80374e-05 DU -59.2248 0.0432755 DUDX -96414 -238.948 2786.64 PRESSURE: 1000 18004.9 -46.7938 -0.973009 -24.7608 18151.1 -42.7699 26.7863 -59.3245 18206.3 GPRESSURE: 1000 -2582.1 0.267947 39.1795 10.373 -2869.14 20.8804 55.9114 70.0143 -2982.05 TIMING: 1000 CPU: 3.28433, 0.00317574/step Wall: 3.28433, 0.00317574/step, 0.00088215 hours remaining, 213.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 165.3697 521.7829 1594.2256 19.7338 -249729.7548 23269.3469 46.1787 0.0000 0.0000 -224113.1171 0.0000 -224113.1171 -224113.1171 0.0000 18120.7853 -2811.0948 609237.9502 18120.7853 -2811.0948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.00122261 3.80374e-06 DU -59.2248 0.0115449 DUDX -96414 -238.948 63.2238 LINE MINIMIZER REDUCING GRADIENT FROM 85553 TO 85.553 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE Minimization.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.012 seconds, 213.500 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.004 seconds, 213.672 MB of memory in use PRESSURE: 1001 18016.8 -27.6497 8.21605 -5.42331 18203.4 -56.6082 37.012 -72.8847 18251.1 GPRESSURE: 1001 -2587.27 29.7592 53.0936 38.4872 -2840.4 3.03637 69.9368 53.2965 -2945.94 ENERGY: 1001 179.6705 530.2315 1595.3496 18.7937 -249848.6459 23319.0151 46.3109 0.0000 0.0000 -224159.2746 0.0000 -224159.2746 -224159.2746 0.0000 18157.1252 -2791.2047 609237.9502 18157.1252 -2791.2047 PRESSURE: 1002 18024.3 -9.91022 17.4326 12.5133 18255.6 -72.216 47.2644 -88.2137 18293.8 GPRESSURE: 1002 -2595.36 58.4794 66.345 66.2284 -2811.08 -16.8105 82.829 34.8063 -2910.53 ENERGY: 1002 298.8577 586.1876 1599.3308 24.2391 -249940.2527 23390.9912 46.7082 0.0000 0.0000 -223993.9381 0.0000 -223993.9381 -223993.9381 0.0000 18191.2268 -2772.3225 609237.9502 18191.2268 -2772.3225 LINE MINIMIZER BRACKET: DX 0.00176904 0.00176904 DU -46.1575 165.336 DUDX -85553 33579.3 152870 PRESSURE: 1003 18014 -32.8682 5.61134 -10.6974 18188.7 -52.5647 34.1157 -68.92 18238.8 GPRESSURE: 1003 -2585.39 21.5705 49.2606 30.6316 -2848.48 8.24251 66.1057 58.1992 -2955.95 ENERGY: 1003 164.9744 523.0115 1594.7518 18.3979 -249817.9418 23302.8962 46.2469 0.0000 0.0000 -224167.6631 0.0000 -224167.6631 -224167.6631 0.0000 18147.1789 -2796.6081 609237.9502 18147.1789 -2796.6081 LINE MINIMIZER BRACKET: DX 0.00127129 0.000497753 DU -54.5461 8.38853 DUDX -85553 -44.6083 33579.3 LINE MINIMIZER REDUCING GRADIENT FROM 87974.1 TO 87.9741 PRESSURE: 1004 18048.2 -49.6603 -7.72913 -27.1429 18233.7 -73.6544 21.9481 -90.0896 18272.9 GPRESSURE: 1004 -2557.47 8.62131 30.0826 12.098 -2821.54 -10.1281 54.9596 29.3586 -2937.96 ENERGY: 1004 183.3295 530.0054 1595.2918 18.5064 -249943.0740 23355.6232 46.4056 0.0000 0.0000 -224213.9121 0.0000 -224213.9121 -224213.9121 0.0000 18184.9420 -2772.3240 609237.9502 18184.9420 -2772.3240 PRESSURE: 1005 18081.4 -68.6092 -19.5359 -45.7452 18279.2 -92.3974 11.3183 -108.914 18303.5 GPRESSURE: 1005 -2529.07 -6.85823 12.2388 -9.03846 -2793.79 -27.2318 44.8455 1.99497 -2922.23 ENERGY: 1005 311.8906 581.6450 1598.1581 22.4690 -250039.3989 23431.5294 46.7869 0.0000 0.0000 -224046.9200 0.0000 -224046.9200 -224046.9200 0.0000 18221.3496 -2748.3629 609237.9502 18221.3496 -2748.3629 LINE MINIMIZER BRACKET: DX 0.00173145 0.00173145 DU -46.249 166.992 DUDX -87974.1 34630.7 157525 PRESSURE: 1006 18038.7 -44.6804 -4.11083 -22.2623 18221.1 -67.9623 25.2367 -84.3735 18263.8 GPRESSURE: 1006 -2565.31 12.5389 35.3879 17.6088 -2829.11 -5.08069 58.0159 37.3581 -2942.67 ENERGY: 1006 166.8639 523.5157 1594.9098 18.0947 -249910.5702 23338.4999 46.3383 0.0000 0.0000 -224222.3479 0.0000 -224222.3479 -224222.3479 0.0000 18174.5012 -2779.0322 609237.9502 18174.5012 -2779.0322 LINE MINIMIZER BRACKET: DX 0.0012427 0.000488746 DU -54.6847 8.43575 DUDX -87974.1 -71.8747 34630.7 LINE MINIMIZER REDUCING GRADIENT FROM 91853.2 TO 91.8532 PRESSURE: 1007 18057.7 -22.9328 -7.28181 0.0408795 18238.4 -51.0508 23.2398 -67.6402 18274.6 GPRESSURE: 1007 -2559.49 39.3104 26.5785 45.5135 -2820.17 21.6579 58.6586 61.1103 -2947.14 ENERGY: 1007 181.0150 531.7029 1594.9609 18.5863 -250046.6587 23399.6751 46.4192 0.0000 0.0000 -224274.2993 0.0000 -224274.2993 -224274.2993 0.0000 18190.2249 -2775.5993 609237.9502 18190.2249 -2775.5993 PRESSURE: 1008 18074.6 -1.51069 -11.7827 22.0194 18254.4 -34.9772 19.9147 -51.7445 18288.2 GPRESSURE: 1008 -2554.26 66.2242 16.1549 73.671 -2811.77 46.1788 56.9344 82.9812 -2946.64 ENERGY: 1008 304.6103 578.6067 1597.5292 23.8398 -250150.9940 23486.0922 46.7058 0.0000 0.0000 -224113.6100 0.0000 -224113.6100 -224113.6100 0.0000 18205.7571 -2770.8866 609237.9502 18205.7571 -2770.8866 LINE MINIMIZER BRACKET: DX 0.00170908 0.00170908 DU -51.9514 160.689 DUDX -91853.2 31353.1 156669 PRESSURE: 1009 18053.1 -28.4241 -6.34816 -5.59125 18234.1 -55.3192 23.8742 -71.8642 18271.6 GPRESSURE: 1009 -2560.89 32.485 28.9803 38.403 -2822.37 15.0054 58.6969 55.2003 -2946.45 ENERGY: 1009 167.1289 525.9048 1594.6869 18.0053 -250015.1627 23381.8542 46.3792 0.0000 0.0000 -224281.2035 0.0000 -224281.2035 -224281.2035 0.0000 18186.2708 -2776.5657 609237.9502 18186.2708 -2776.5657 LINE MINIMIZER BRACKET: DX 0.0012752 0.000433885 DU -58.8556 6.90421 DUDX -91853.2 -192.798 31353.1 PRESSURE: 1010 18053.6 -27.876 -6.43508 -5.02875 18234.6 -54.8927 23.8175 -71.4423 18271.8 GPRESSURE: 1010 -2560.74 33.1664 28.7481 39.1087 -2822.14 15.6724 58.7026 55.7947 -2946.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 168.2003 526.3685 1594.7065 18.0494 -250018.4016 23383.5694 46.3826 0.0000 0.0000 -224281.1249 0.0000 -224281.1249 -224281.1249 0.0000 18186.6678 -2776.4711 609237.9502 18186.6678 -2776.4711 LINE MINIMIZER BRACKET: DX 0.0012752 4.33885e-05 DU -58.8556 0.0785513 DUDX -91853.2 -192.798 2951.08 PRESSURE: 1011 18053.2 -28.3649 -6.35282 -5.53121 18234.2 -55.2686 23.8728 -71.8141 18271.6 GPRESSURE: 1011 -2560.86 32.5588 28.9598 38.4766 -2822.33 15.0816 58.7004 55.268 -2946.45 ENERGY: 1011 167.2329 525.9500 1594.6888 18.0095 -250015.4609 23382.0313 46.3795 0.0000 0.0000 -224281.1689 0.0000 -224281.1689 -224281.1689 0.0000 18186.3172 -2776.5506 609237.9502 18186.3172 -2776.5506 LINE MINIMIZER BRACKET: DX 0.0012752 4.33885e-06 DU -58.8556 0.0345589 DUDX -91853.2 -192.798 121.525 PRESSURE: 1012 18053.1 -28.4142 -6.34462 -5.58082 18234.1 -55.3113 23.8788 -71.8544 18271.5 GPRESSURE: 1012 -2560.88 32.4969 28.9815 38.414 -2822.36 15.0169 58.7032 55.2134 -2946.45 ENERGY: 1012 167.1392 525.9093 1594.6871 18.0057 -250015.1685 23381.8654 46.3792 0.0000 0.0000 -224281.1826 0.0000 -224281.1826 -224281.1826 0.0000 18186.2741 -2776.5649 609237.9502 18186.2741 -2776.5649 LINE MINIMIZER BRACKET: DX 0.0012752 4.33885e-07 DU -58.8556 0.0208435 DUDX -91853.2 -192.798 -161.109 PRESSURE: 1013 18053.1 -28.4244 -6.34811 -5.59134 18234.1 -55.319 23.8743 -71.8639 18271.6 GPRESSURE: 1013 -2560.89 32.4846 28.9803 38.403 -2822.37 15.0056 58.697 55.2005 -2946.45 ENERGY: 1013 167.1289 525.9048 1594.6869 18.0053 -250015.1618 23381.8543 46.3792 0.0000 0.0000 -224281.2026 0.0000 -224281.2026 -224281.2026 0.0000 18186.2710 -2776.5655 609237.9502 18186.2710 -2776.5655 LINE MINIMIZER REDUCING GRADIENT FROM 100545 TO 100.545 PRESSURE: 1014 18062.9 -28.2548 3.92397 -4.93729 18283.9 -60.9426 35.2469 -77.5669 18311.1 GPRESSURE: 1014 -2559.25 33.5025 39.2376 37.0895 -2777.94 4.26123 79.3581 51.9238 -2910.16 ENERGY: 1014 174.1258 529.4681 1596.3129 19.9531 -250156.0397 23451.5235 46.4561 0.0000 0.0000 -224338.2002 0.0000 -224338.2002 -224338.2002 0.0000 18219.3041 -2749.1156 609237.9502 18219.3041 -2749.1156 PRESSURE: 1015 18069.3 -27.2266 18.6497 -3.42384 18339.3 -67.5297 51.0733 -84.2334 18353.8 GPRESSURE: 1015 -2558.33 35.7445 52.5749 37.0995 -2727.05 -9.13984 102.628 46.0024 -2869.26 ENERGY: 1015 287.7720 572.9917 1599.8698 27.2040 -250260.5268 23549.1708 46.7500 0.0000 0.0000 -224176.7684 0.0000 -224176.7684 -224176.7684 0.0000 18254.1493 -2718.2115 609237.9502 18254.1493 -2718.2115 LINE MINIMIZER BRACKET: DX 0.00164883 0.00164883 DU -56.9976 161.432 DUDX -100545 31513.6 165091 PRESSURE: 1016 18060.9 -28.3681 1.05554 -5.16635 18271.6 -59.5386 32.1168 -76.1436 18301.4 GPRESSURE: 1016 -2559.48 33.1567 36.528 37.3073 -2789.06 7.03575 74.1477 52.9295 -2919.18 ENERGY: 1016 162.7357 524.9832 1595.7293 19.0075 -250125.7356 23432.4703 46.4180 0.0000 0.0000 -224344.3915 0.0000 -224344.3915 -224344.3915 0.0000 18211.3121 -2755.9079 609237.9502 18211.3121 -2755.9079 LINE MINIMIZER BRACKET: DX 0.00125568 0.000393151 DU -63.1889 6.19128 DUDX -100545 -165.121 31513.6 PRESSURE: 1017 18061.1 -28.3628 1.3305 -5.14902 18272.8 -59.679 32.4191 -76.287 18302.4 GPRESSURE: 1017 -2559.44 33.1824 36.7967 37.277 -2787.97 6.75832 74.6602 52.8344 -2918.28 ENERGY: 1017 163.6007 525.3273 1595.7828 19.0885 -250128.8305 23434.3048 46.4213 0.0000 0.0000 -224344.3053 0.0000 -224344.3053 -224344.3053 0.0000 18212.1105 -2755.2328 609237.9502 18212.1105 -2755.2328 LINE MINIMIZER BRACKET: DX 0.00125568 3.93151e-05 DU -63.1889 0.0862023 DUDX -100545 -165.121 2992.42 PRESSURE: 1018 18060.9 -28.3604 1.08135 -5.15751 18271.7 -59.5557 32.1449 -76.16 18301.5 GPRESSURE: 1018 -2559.49 33.1675 36.5538 37.3116 -2788.97 7.00306 74.196 52.9149 -2919.09 ENERGY: 1018 162.8195 525.0166 1595.7346 19.0155 -250126.0865 23432.6547 46.4183 0.0000 0.0000 -224344.4273 0.0000 -224344.4273 -224344.4273 0.0000 18211.3816 -2755.8508 609237.9502 18211.3816 -2755.8508 LINE MINIMIZER BRACKET: DX 3.93151e-06 3.53835e-05 DU -0.0358257 0.122028 DUDX -165.121 150.613 2992.42 PRESSURE: 1019 18060.9 -28.369 1.07697 -5.16598 18271.7 -59.5483 32.1403 -76.154 18301.5 GPRESSURE: 1019 -2559.48 33.1584 36.5488 37.3018 -2788.97 7.01137 74.1893 52.925 -2919.09 ENERGY: 1019 162.8111 525.0132 1595.7341 19.0147 -250126.0106 23432.6363 46.4183 0.0000 0.0000 -224344.3829 0.0000 -224344.3829 -224344.3829 0.0000 18211.3845 -2755.8457 609237.9502 18211.3845 -2755.8457 LINE MINIMIZER BRACKET: DX 3.93151e-07 3.53835e-05 DU -0.0443698 0.122028 DUDX 119.102 150.613 2992.42 PRESSURE: 1020 18060.9 -28.3604 1.08105 -5.15739 18271.7 -59.5558 32.1448 -76.16 18301.5 GPRESSURE: 1020 -2558.56 33.1392 34.2936 38.8737 -2784.34 11.005 73.2056 53.2572 -2922.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 162.8195 525.0166 1595.7346 19.0155 -250126.0914 23432.6548 46.4183 0.0000 0.0000 -224344.4321 0.0000 -224344.4321 -224344.4321 0.0000 18211.3824 -2755.0481 609237.9502 18211.3824 -2755.0481 LINE MINIMIZER REDUCING GRADIENT FROM 93098.8 TO 93.0988 PRESSURE: 1021 18082.3 -15.5838 -4.85068 7.86544 18318.1 -64.2685 26.9099 -80.9816 18338.4 GPRESSURE: 1021 -2545.61 42.6966 16.8742 47.6551 -2748.59 8.13303 70.2428 48.3984 -2897.34 ENERGY: 1021 191.7957 523.5769 1596.3583 19.5348 -250269.9830 23509.5918 46.5113 0.0000 0.0000 -224382.6143 0.0000 -224382.6143 -224382.6143 0.0000 18246.2713 -2730.5163 609237.9502 18246.2713 -2730.5163 PRESSURE: 1022 18101.3 -1.6945 -11.4489 22.001 18364 -67.789 21.0096 -84.6062 18373.9 GPRESSURE: 1022 -2532.04 53.5925 -1.50938 57.8246 -2711.16 5.67497 65.6406 44.0266 -2872.68 ENERGY: 1022 347.0335 581.3461 1599.4050 25.2506 -250375.7647 23613.7502 46.8672 0.0000 0.0000 -224162.1121 0.0000 -224162.1121 -224162.1121 0.0000 18279.7219 -2705.2924 609237.9502 18279.7219 -2705.2924 LINE MINIMIZER BRACKET: DX 0.00178617 0.00178617 DU -38.1821 220.502 DUDX -93098.8 50722.8 196599 PRESSURE: 1023 18075.1 -20.2214 -2.70007 3.1399 18302 -62.7677 28.8151 -79.4412 18325.6 GPRESSURE: 1023 -2550.13 39.1598 23.1477 44.4523 -2761.23 9.12042 71.4272 50.0845 -2905.98 ENERGY: 1023 167.1172 517.3967 1595.8882 18.7664 -250223.6474 23479.5685 46.4486 0.0000 0.0000 -224398.4618 0.0000 -224398.4618 -224398.4618 0.0000 18234.2438 -2739.1116 609237.9502 18234.2438 -2739.1116 LINE MINIMIZER BRACKET: DX 0.00115787 0.000628296 DU -54.0296 15.8475 DUDX -93098.8 -199.732 50722.8 PRESSURE: 1024 18075.9 -19.7726 -2.90553 3.5983 18303.6 -62.9187 28.6327 -79.5981 18326.9 GPRESSURE: 1024 -2549.69 39.4993 22.5399 44.7605 -2759.97 9.02867 71.3222 49.9212 -2905.11 ENERGY: 1024 168.8776 517.6842 1595.9229 18.8146 -250228.5120 23482.4209 46.4534 0.0000 0.0000 -224398.3383 0.0000 -224398.3383 -224398.3383 0.0000 18235.4504 -2738.2586 609237.9502 18235.4504 -2738.2586 LINE MINIMIZER BRACKET: DX 0.00115787 6.28296e-05 DU -54.0296 0.123451 DUDX -93098.8 -199.732 4871.4 PRESSURE: 1025 18075.2 -20.1821 -2.7243 3.18001 18302.1 -62.7797 28.7935 -79.4538 18325.8 GPRESSURE: 1025 -2550.1 39.1884 23.0854 44.4766 -2761.11 9.11446 71.4132 50.07 -2905.89 ENERGY: 1025 167.2862 517.4222 1595.8915 18.7710 -250224.1612 23479.8483 46.4491 0.0000 0.0000 -224398.4930 0.0000 -224398.4930 -224398.4930 0.0000 18234.3571 -2739.0337 609237.9502 18234.3571 -2739.0337 LINE MINIMIZER BRACKET: DX 6.28296e-06 5.65466e-05 DU -0.0312151 0.154666 DUDX -199.732 307.264 4871.4 PRESSURE: 1026 18075.2 -20.1815 -2.7175 3.18068 18302.1 -62.7738 28.8008 -79.4474 18325.8 GPRESSURE: 1026 -2550.1 39.1896 23.0951 44.4772 -2761.13 9.12036 71.4212 50.0767 -2905.89 ENERGY: 1026 167.2692 517.4196 1595.8912 18.7705 -250224.0999 23479.8187 46.4490 0.0000 0.0000 -224398.4817 0.0000 -224398.4817 -224398.4817 0.0000 18234.3479 -2739.0393 609237.9502 18234.3479 -2739.0393 LINE MINIMIZER BRACKET: DX 6.28296e-07 5.65466e-05 DU -0.0113204 0.154666 DUDX 256.224 307.264 4871.4 PRESSURE: 1027 18075.2 -20.1824 -2.72435 3.17998 18302.1 -62.7797 28.7935 -79.4539 18325.8 GPRESSURE: 1027 -2550.1 39.188 23.0854 44.4766 -2761.11 9.11449 71.4131 50.07 -2905.89 ENERGY: 1027 167.2862 517.4222 1595.8915 18.7710 -250224.1612 23479.8483 46.4491 0.0000 0.0000 -224398.4930 0.0000 -224398.4930 -224398.4930 0.0000 18234.3570 -2739.0337 609237.9502 18234.3570 -2739.0337 LINE MINIMIZER REDUCING GRADIENT FROM 89531.3 TO 89.5313 PRESSURE: 1028 18129.3 -20.2346 -2.48781 3.42742 18319.3 -60.3596 29.5212 -77.0438 18388.2 GPRESSURE: 1028 -2505.67 36.0816 16.4092 51.7088 -2763.49 12.3305 69.8937 53.2145 -2862.37 ENERGY: 1028 180.6002 525.0503 1596.1496 19.5527 -250369.7777 23555.2901 46.5606 0.0000 0.0000 -224446.5741 0.0000 -224446.5741 -224446.5741 0.0000 18278.9090 -2710.5115 609237.9502 18278.9090 -2710.5115 PRESSURE: 1029 18183.7 -22.3341 -2.77839 1.62756 18338.1 -54.7613 29.7234 -71.4537 18445.8 GPRESSURE: 1029 -2459.01 31.6324 8.6203 58.4157 -2762.75 18.0911 66.0381 58.961 -2821.38 ENERGY: 1029 302.6275 580.3559 1599.8213 26.5971 -250478.1228 23655.6843 46.9547 0.0000 0.0000 -224266.0822 0.0000 -224266.0822 -224266.0822 0.0000 18322.5270 -2681.0456 609237.9502 18322.5270 -2681.0456 LINE MINIMIZER BRACKET: DX 0.00180779 0.00180779 DU -48.0811 180.492 DUDX -89531.3 36570.3 163396 PRESSURE: 1030 18113.6 -20.0113 -2.49674 3.56469 18314.2 -61.4032 29.3691 -78.0841 18370.7 GPRESSURE: 1030 -2518.74 37.1153 18.4863 49.6487 -2762.95 11.1066 70.5601 52.0559 -2874.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 165.5602 517.8883 1595.6959 18.6456 -250331.4494 23531.0141 46.4992 0.0000 0.0000 -224456.1460 0.0000 -224456.1460 -224456.1460 0.0000 18266.1676 -2718.7655 609237.9502 18266.1676 -2718.7655 LINE MINIMIZER BRACKET: DX 0.00128448 0.000523308 DU -57.6531 9.57199 DUDX -89531.3 -145.537 36570.3 PRESSURE: 1031 18115.2 -20.0167 -2.49671 3.56697 18314.7 -61.3176 29.3842 -77.9994 18372.4 GPRESSURE: 1031 -2517.43 37.0248 18.2809 49.8662 -2763.01 11.2088 70.4966 52.1572 -2873.37 ENERGY: 1031 166.6529 518.4190 1595.7279 18.7120 -250335.4019 23533.3513 46.5043 0.0000 0.0000 -224456.0345 0.0000 -224456.0345 -224456.0345 0.0000 18267.4535 -2717.9351 609237.9502 18267.4535 -2717.9351 LINE MINIMIZER BRACKET: DX 0.00128448 5.23308e-05 DU -57.6531 0.111574 DUDX -89531.3 -145.537 3513.81 PRESSURE: 1032 18113.8 -20.0171 -2.5005 3.56083 18314.3 -61.3947 29.3686 -78.0757 18370.8 GPRESSURE: 1032 -2518.61 37.0986 18.4602 49.6682 -2762.97 11.1174 70.548 52.0672 -2874.47 ENERGY: 1032 165.6654 517.9395 1595.6989 18.6520 -250331.8675 23531.2498 46.4997 0.0000 0.0000 -224456.1621 0.0000 -224456.1621 -224456.1621 0.0000 18266.2952 -2718.6834 609237.9502 18266.2952 -2718.6834 LINE MINIMIZER BRACKET: DX 5.23308e-06 4.70977e-05 DU -0.0160268 0.127601 DUDX -145.537 220.399 3513.81 PRESSURE: 1033 18113.8 -20.0047 -2.49649 3.57242 18314.3 -61.4022 29.3714 -78.0827 18370.8 GPRESSURE: 1033 -2518.62 37.1132 18.4644 49.6739 -2762.95 11.1094 70.5524 52.0575 -2874.49 ENERGY: 1033 165.6548 517.9344 1595.6986 18.6514 -250331.7989 23531.2277 46.4997 0.0000 0.0000 -224456.1323 0.0000 -224456.1323 -224456.1323 0.0000 18266.2873 -2718.6867 609237.9502 18266.2873 -2718.6867 LINE MINIMIZER BRACKET: DX 5.23308e-07 4.70977e-05 DU -0.0298087 0.127601 DUDX 183.91 220.399 3513.81 PRESSURE: 1034 18113.8 -20.017 -2.50046 3.56085 18314.3 -61.3947 29.3687 -78.0757 18370.8 GPRESSURE: 1034 -2518.61 37.0986 18.4603 49.6682 -2762.97 11.1174 70.5481 52.0673 -2874.47 ENERGY: 1034 165.6654 517.9395 1595.6989 18.6520 -250331.8675 23531.2498 46.4997 0.0000 0.0000 -224456.1620 0.0000 -224456.1620 -224456.1620 0.0000 18266.2950 -2718.6836 609237.9502 18266.2950 -2718.6836 LINE MINIMIZER REDUCING GRADIENT FROM 87153 TO 87.153 PRESSURE: 1035 18151.3 -13.5218 -17.0047 10.6691 18366 -65.6489 15.8624 -82.2015 18379.3 GPRESSURE: 1035 -2495.01 38.4307 -8.11041 60.5613 -2725.01 -2.96111 58.1487 39.9778 -2891.71 ENERGY: 1035 182.0740 529.8138 1595.4607 20.4073 -250481.6361 23610.8344 46.6550 0.0000 0.0000 -224496.3910 0.0000 -224496.3910 -224496.3910 0.0000 18298.8659 -2703.9125 609237.9502 18298.8659 -2703.9125 PRESSURE: 1036 18185.9 -7.17136 -31.7638 17.6362 18416.3 -68.1765 2.10554 -84.6021 18388.2 GPRESSURE: 1036 -2471.74 39.8058 -34.3859 71.6633 -2687.45 -17.1034 44.9893 28.1914 -2907.45 ENERGY: 1036 321.3862 587.0383 1598.0042 28.1631 -250594.2058 23715.4602 47.0962 0.0000 0.0000 -224297.0575 0.0000 -224297.0575 -224297.0575 0.0000 18330.1092 -2688.8787 609237.9502 18330.1092 -2688.8787 LINE MINIMIZER BRACKET: DX 0.00181922 0.00181922 DU -40.2289 199.333 DUDX -87153 43188.5 175700 PRESSURE: 1037 18139.3 -15.6553 -12.193 8.33219 18349.1 -64.4384 20.3442 -81.0345 18376.6 GPRESSURE: 1037 -2502.69 38.0282 0.698871 56.94 -2737.44 1.6675 62.3174 43.9589 -2886.05 ENERGY: 1037 163.0786 520.8421 1595.2138 19.1832 -250436.1592 23581.9100 46.5719 0.0000 0.0000 -224509.3596 0.0000 -224509.3596 -224509.3596 0.0000 18288.3259 -2708.7270 609237.9502 18288.3259 -2708.7270 LINE MINIMIZER BRACKET: DX 0.00121763 0.000601588 DU -53.1976 12.9686 DUDX -87153 -229.946 43188.5 PRESSURE: 1038 18140.5 -15.446 -12.6736 8.562 18350.8 -64.5774 19.8952 -81.1687 18376.9 GPRESSURE: 1038 -2501.92 38.0627 -0.17872 57.299 -2736.18 1.19392 61.8989 43.5541 -2886.61 ENERGY: 1038 164.3729 521.5122 1595.2247 19.2763 -250440.8842 23584.6831 46.5788 0.0000 0.0000 -224509.2362 0.0000 -224509.2362 -224509.2362 0.0000 18289.3959 -2708.2373 609237.9502 18289.3959 -2708.2373 LINE MINIMIZER BRACKET: DX 0.00121763 6.01588e-05 DU -53.1976 0.123466 DUDX -87153 -229.946 4094.08 PRESSURE: 1039 18139.4 -15.6333 -12.2438 8.35659 18349.3 -64.4562 20.2963 -81.0505 18376.6 GPRESSURE: 1039 -2502.61 38.0332 0.610931 56.9789 -2737.31 1.61755 62.2738 43.9165 -2886.11 ENERGY: 1039 163.2020 520.9069 1595.2147 19.1922 -250436.6421 23582.1877 46.5726 0.0000 0.0000 -224509.3660 0.0000 -224509.3660 -224509.3660 0.0000 18288.4340 -2708.6763 609237.9502 18288.4340 -2708.6763 LINE MINIMIZER BRACKET: DX 6.01588e-06 5.41429e-05 DU -0.00638093 0.129847 DUDX -229.946 202.127 4094.08 PRESSURE: 1040 18139.4 -15.6442 -12.242 8.34522 18349.3 -64.4559 20.2983 -81.0515 18376.6 GPRESSURE: 1040 -2506.19 41.4132 2.82947 60.5275 -2735.7 0.940579 63.2854 42.6233 -2879.51 TIMING: 1040 CPU: 3.42666, 0.00355838/step Wall: 3.42666, 0.00355838/step, 0.000948903 hours remaining, 213.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 163.1896 520.9004 1595.2146 19.1913 -250436.5890 23582.1565 46.5725 0.0000 0.0000 -224509.3640 0.0000 -224509.3640 -224509.3640 0.0000 18288.4219 -2707.1353 609237.9502 18288.4219 -2707.1353 LINE MINIMIZER BRACKET: DX 6.01588e-07 5.41429e-05 DU -0.0019774 0.129847 DUDX 159.251 202.127 4094.08 PRESSURE: 1041 18139.4 -15.6337 -12.2437 8.35619 18349.3 -64.4555 20.2965 -81.0502 18376.6 GPRESSURE: 1041 -2506.18 41.423 2.82352 60.5386 -2735.68 0.937665 63.2838 42.62 -2879.52 ENERGY: 1041 163.2020 520.9069 1595.2147 19.1922 -250436.6405 23582.1873 46.5726 0.0000 0.0000 -224509.3648 0.0000 -224509.3648 -224509.3648 0.0000 18288.4344 -2707.1282 609237.9502 18288.4344 -2707.1282 LINE MINIMIZER REDUCING GRADIENT FROM 95001.6 TO 95.0016 PRESSURE: 1042 18173 2.18779 5.73279 26.7366 18406.6 -65.9648 39.4045 -82.2775 18430.4 GPRESSURE: 1042 -2489.47 57.6339 20.2703 75.1642 -2693.4 -5.82324 87.1454 38.463 -2832.24 ENERGY: 1042 171.6904 524.1191 1594.9932 19.6467 -250584.9981 23661.2430 46.7640 0.0000 0.0000 -224566.5418 0.0000 -224566.5418 -224566.5418 0.0000 18336.6650 -2671.7027 609237.9502 18336.6650 -2671.7027 PRESSURE: 1043 18204.8 21.5823 23.8129 46.692 18467.2 -68.8564 58.6189 -84.8873 18487.1 GPRESSURE: 1043 -2472.75 76.1089 36.8903 92.0838 -2644.96 -14.3707 109.476 32.6748 -2779.36 ENERGY: 1043 267.2858 565.2789 1597.3662 24.4179 -250697.7747 23765.1631 47.1981 0.0000 0.0000 -224431.0647 0.0000 -224431.0647 -224431.0647 0.0000 18386.3736 -2632.3579 609237.9502 18386.3736 -2632.3579 LINE MINIMIZER BRACKET: DX 0.00161168 0.00161168 DU -57.177 135.477 DUDX -95001.6 24279.2 144831 PRESSURE: 1044 18166.4 -1.57174 2.06268 22.8641 18394.7 -65.5846 35.505 -81.9538 18419.3 GPRESSURE: 1044 -2492.85 54.1651 16.7916 72.0245 -2702.43 -4.33902 82.3846 39.4447 -2842.27 ENERGY: 1044 162.8660 520.3664 1594.8183 19.2048 -250557.7448 23643.2661 46.7055 0.0000 0.0000 -224570.5177 0.0000 -224570.5177 -224570.5177 0.0000 18326.7886 -2679.1836 609237.9502 18326.7886 -2679.1836 LINE MINIMIZER BRACKET: DX 0.00128426 0.000327418 DU -61.153 3.97599 DUDX -95001.6 -111.509 24279.2 PRESSURE: 1045 18167 -1.19921 2.42654 23.2472 18395.9 -65.6227 35.8918 -81.987 18420.4 GPRESSURE: 1045 -2492.51 54.5063 17.1411 72.3337 -2701.54 -4.48919 82.859 39.3493 -2841.27 ENERGY: 1045 163.5857 520.6688 1594.8312 19.2409 -250560.5275 23645.0218 46.7109 0.0000 0.0000 -224570.4682 0.0000 -224570.4682 -224570.4682 0.0000 18327.7740 -2678.4411 609237.9502 18327.7740 -2678.4411 LINE MINIMIZER BRACKET: DX 0.00128426 3.27418e-05 DU -61.153 0.0495401 DUDX -95001.6 -111.509 2318.8 PRESSURE: 1046 18166.4 -1.53624 2.10127 22.8995 18394.9 -65.5824 35.5449 -81.953 18419.4 GPRESSURE: 1046 -2492.81 54.1949 16.8282 72.0521 -2702.34 -4.34798 82.4331 39.4368 -2842.17 ENERGY: 1046 162.9363 520.3960 1594.8195 19.2083 -250558.0027 23643.4415 46.7060 0.0000 0.0000 -224570.4951 0.0000 -224570.4951 -224570.4951 0.0000 18326.8879 -2679.1076 609237.9502 18326.8879 -2679.1076 LINE MINIMIZER BRACKET: DX 0.00128426 3.27418e-06 DU -61.153 0.0226665 DUDX -95001.6 -111.509 131.289 PRESSURE: 1047 18166.4 -1.56946 2.06924 22.8662 18394.7 -65.5832 35.5121 -81.9529 18419.3 GPRESSURE: 1047 -2492.84 54.1662 16.7989 72.0233 -2702.43 -4.33878 82.3911 39.4447 -2842.25 ENERGY: 1047 162.8730 520.3694 1594.8184 19.2052 -250557.7698 23643.2837 46.7055 0.0000 0.0000 -224570.5146 0.0000 -224570.5146 -224570.5146 0.0000 18326.7974 -2679.1760 609237.9502 18326.7974 -2679.1760 LINE MINIMIZER BRACKET: DX 0.00128426 3.27418e-07 DU -61.153 0.003173 DUDX -95001.6 -111.509 -87.6369 PRESSURE: 1048 18166.4 -1.5719 2.06275 22.8641 18394.7 -65.5846 35.5051 -81.9541 18419.3 GPRESSURE: 1048 -2492.85 54.1648 16.7916 72.0245 -2702.44 -4.33905 82.3847 39.4444 -2842.27 ENERGY: 1048 162.8660 520.3664 1594.8183 19.2048 -250557.7462 23643.2661 46.7055 0.0000 0.0000 -224570.5191 0.0000 -224570.5191 -224570.5191 0.0000 18326.7886 -2679.1836 609237.9502 18326.7886 -2679.1836 LINE MINIMIZER REDUCING GRADIENT FROM 92301.5 TO 92.3015 PRESSURE: 1049 18203.8 -16.7116 -4.8603 8.46583 18439.6 -59.573 29.6079 -75.6784 18467.4 GPRESSURE: 1049 -2466.41 35.5593 12.071 57.5157 -2672.29 6.40057 75.5193 49.3954 -2803.04 ENERGY: 1049 174.7110 522.8514 1595.4204 19.0467 -250705.7938 23727.1759 46.9213 0.0000 0.0000 -224619.6672 0.0000 -224619.6672 -224619.6672 0.0000 18370.2846 -2647.2487 609237.9502 18370.2846 -2647.2487 PRESSURE: 1050 18240.1 -34.3914 -13.1061 -8.47256 18484.8 -53.965 22.3908 -69.8032 18519.1 GPRESSURE: 1050 -2438.92 14.1965 5.58973 40.4743 -2640.15 15.1202 66.5422 57.9268 -2758.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 276.6334 570.3736 1598.5372 23.9902 -250819.4334 23836.0821 47.4099 0.0000 0.0000 -224466.4068 0.0000 -224466.4068 -224466.4068 0.0000 18414.6786 -2612.6223 609237.9502 18414.6786 -2612.6223 LINE MINIMIZER BRACKET: DX 0.00161031 0.00161031 DU -49.148 153.26 DUDX -92301.5 31814.9 159168 PRESSURE: 1051 18194.5 -12.6275 -2.9414 12.3601 18428.1 -61.1071 31.2658 -77.2785 18454.9 GPRESSURE: 1051 -2473.2 40.584 13.4725 61.4659 -2680.12 3.7884 77.4841 46.9849 -2813.43 ENERGY: 1051 163.2192 517.9047 1595.0262 18.6135 -250671.2910 23703.5022 46.8403 0.0000 0.0000 -224626.1850 0.0000 -224626.1850 -224626.1850 0.0000 18359.1571 -2655.5823 609237.9502 18359.1571 -2655.5823 LINE MINIMIZER BRACKET: DX 0.00119938 0.000410936 DU -55.6659 6.51784 DUDX -92301.5 -253.843 31814.9 PRESSURE: 1052 18195.4 -13.0297 -3.12709 11.9772 18429.2 -60.9587 31.1046 -77.1239 18456.1 GPRESSURE: 1052 -2472.53 40.0865 13.3361 61.0811 -2679.35 4.05116 77.2923 47.2252 -2812.42 ENERGY: 1052 164.1047 518.2652 1595.0582 18.6420 -250674.8726 23705.7904 46.8476 0.0000 0.0000 -224626.1645 0.0000 -224626.1645 -224626.1645 0.0000 18360.2579 -2654.7654 609237.9502 18360.2579 -2654.7654 LINE MINIMIZER BRACKET: DX 0.00119938 4.10936e-05 DU -55.6659 0.0205196 DUDX -92301.5 -253.843 2935.39 PRESSURE: 1053 18194.6 -12.6978 -2.97774 12.2928 18428.3 -61.084 31.2341 -77.2547 18455.1 GPRESSURE: 1053 -2473.08 40.4983 13.4435 61.3993 -2679.99 3.83169 77.448 47.0238 -2813.26 ENERGY: 1053 163.3643 517.9634 1595.0314 18.6181 -250671.8661 23703.8842 46.8415 0.0000 0.0000 -224626.1631 0.0000 -224626.1631 -224626.1631 0.0000 18359.3431 -2655.4448 609237.9502 18359.3431 -2655.4448 LINE MINIMIZER BRACKET: DX 0.00119938 6.92483e-06 DU -55.6659 0.0219348 DUDX -92301.5 -253.843 283.143 PRESSURE: 1054 18194.5 -12.6464 -2.94496 12.3413 18428.1 -61.1046 31.2628 -77.2769 18454.9 GPRESSURE: 1054 -2473.18 40.5609 13.4661 61.4472 -2680.11 3.79219 77.4797 46.99 -2813.42 ENERGY: 1054 163.2336 517.9106 1595.0267 18.6139 -250671.3316 23703.5350 46.8404 0.0000 0.0000 -224626.1713 0.0000 -224626.1713 -224626.1713 0.0000 18359.1753 -2655.5691 609237.9502 18359.1753 -2655.5691 LINE MINIMIZER BRACKET: DX 0.00119938 6.92483e-07 DU -55.6659 0.0136896 DUDX -92301.5 -253.843 -200.531 PRESSURE: 1055 18194.5 -12.6274 -2.94167 12.3603 18428.1 -61.1069 31.2657 -77.2786 18454.9 GPRESSURE: 1055 -2473.2 40.5841 13.4722 61.466 -2680.12 3.7886 77.484 46.9848 -2813.43 ENERGY: 1055 163.2192 517.9047 1595.0262 18.6135 -250671.2926 23703.5022 46.8403 0.0000 0.0000 -224626.1865 0.0000 -224626.1865 -224626.1865 0.0000 18359.1570 -2655.5824 609237.9502 18359.1570 -2655.5824 LINE MINIMIZER REDUCING GRADIENT FROM 78992.8 TO 78.9928 PRESSURE: 1056 18230.9 -21.8117 4.74334 4.18395 18458.3 -56.8503 39.7765 -72.6512 18483.4 GPRESSURE: 1056 -2449.01 26.363 25.2372 57.8069 -2661.05 13.2068 85.4133 59.3236 -2798.13 ENERGY: 1056 186.7930 523.3874 1595.8213 18.9752 -250825.0107 23790.5071 47.0167 0.0000 0.0000 -224662.5100 0.0000 -224662.5100 -224662.5100 0.0000 18390.8701 -2636.0662 609237.9502 18390.8701 -2636.0662 PRESSURE: 1057 18265.2 -31.2311 14.9023 -4.22965 18486.6 -54.3481 50.7614 -69.7719 18512 GPRESSURE: 1057 -2424 12.7293 39.9201 55.0895 -2642.54 19.7283 95.7704 69.115 -2781.06 ENERGY: 1057 321.2639 571.5089 1599.2596 24.4706 -250945.1116 23901.0285 47.4488 0.0000 0.0000 -224480.1314 0.0000 -224480.1314 -224480.1314 0.0000 18421.3108 -2615.8642 609237.9502 18421.3108 -2615.8642 LINE MINIMIZER BRACKET: DX 0.00183461 0.00183461 DU -36.3235 182.379 DUDX -78992.8 39656.6 159671 PRESSURE: 1058 18219 -18.7291 1.93077 6.92962 18448.5 -58.115 36.6889 -74.0389 18473.9 GPRESSURE: 1058 -2457.13 31.0696 21.0178 58.9172 -2667.2 10.3277 82.4977 55.4945 -2803.38 ENERGY: 1058 166.6744 516.7322 1595.2338 18.2634 -250777.5164 23759.0021 46.9295 0.0000 0.0000 -224674.6811 0.0000 -224674.6811 -224674.6811 0.0000 18380.4855 -2642.5687 609237.9502 18380.4855 -2642.5687 LINE MINIMIZER BRACKET: DX 0.00122277 0.000611838 DU -48.4945 12.1711 DUDX -78992.8 -142.36 39656.6 PRESSURE: 1059 18220.2 -19.0329 2.19075 6.66195 18449.5 -57.9804 36.9766 -73.8923 18474.9 GPRESSURE: 1059 -2456.33 30.6054 21.4164 58.8045 -2666.56 10.6246 82.7681 55.894 -2802.86 ENERGY: 1059 168.1319 517.1789 1595.2784 18.3084 -250782.4273 23762.0466 46.9369 0.0000 0.0000 -224674.5460 0.0000 -224674.5460 -224674.5460 0.0000 18381.5339 -2641.9170 609237.9502 18381.5339 -2641.9170 LINE MINIMIZER BRACKET: DX 0.00122277 6.11838e-05 DU -48.4945 0.13502 DUDX -78992.8 -142.36 3824.25 PRESSURE: 1060 18219.1 -18.7488 1.96054 6.91469 18448.6 -58.0999 36.7213 -74.0249 18474 GPRESSURE: 1060 -2462.95 28.5606 22.8055 57.9877 -2675.47 6.97535 87.9595 58.093 -2812.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 166.8146 516.7747 1595.2381 18.2677 -250777.9673 23759.3109 46.9302 0.0000 0.0000 -224674.6312 0.0000 -224674.6312 -224674.6312 0.0000 18380.5984 -2650.2499 609237.9502 18380.5984 -2650.2499 LINE MINIMIZER BRACKET: DX 0.00122277 6.11838e-06 DU -48.4945 0.0498663 DUDX -78992.8 -142.36 254.213 PRESSURE: 1061 18219 -18.7311 1.93397 6.92844 18448.6 -58.1105 36.6912 -74.0353 18473.9 GPRESSURE: 1061 -2463.03 28.5928 22.7657 57.9863 -2675.53 6.95148 87.9307 58.0595 -2812.38 ENERGY: 1061 166.6883 516.7364 1595.2342 18.2638 -250777.5492 23759.0331 46.9296 0.0000 0.0000 -224674.6637 0.0000 -224674.6637 -224674.6637 0.0000 18380.4972 -2650.3142 609237.9502 18380.4972 -2650.3142 LINE MINIMIZER BRACKET: DX 0.00122277 6.11838e-07 DU -48.4945 0.0173417 DUDX -78992.8 -142.36 -102.57 PRESSURE: 1062 18219 -18.7302 1.93191 6.92941 18448.5 -58.1157 36.6887 -74.0404 18473.9 GPRESSURE: 1062 -2463.04 28.5937 22.7634 57.9865 -2675.54 6.94596 87.9291 58.0512 -2812.39 ENERGY: 1062 166.6744 516.7322 1595.2338 18.2634 -250777.5167 23759.0025 46.9295 0.0000 0.0000 -224674.6810 0.0000 -224674.6810 -224674.6810 0.0000 18380.4864 -2650.3219 609237.9502 18380.4864 -2650.3219 LINE MINIMIZER REDUCING GRADIENT FROM 86439.6 TO 86.4396 PRESSURE: 1063 18262.2 -23.1614 -13.122 3.54391 18483.6 -65.0332 22.1776 -80.6474 18532.1 GPRESSURE: 1063 -2435.41 25.268 9.24631 57.9476 -2650.72 0.211194 67.3172 48.7791 -2755.72 ENERGY: 1063 177.1133 519.8874 1596.4518 19.0315 -250930.2722 23845.5952 47.1171 0.0000 0.0000 -224725.0757 0.0000 -224725.0757 -224725.0757 0.0000 18425.9406 -2613.9491 609237.9502 18425.9406 -2613.9491 PRESSURE: 1064 18304.5 -26.7099 -26.0129 1.04241 18521.6 -71.2163 9.8262 -86.5192 18592.7 GPRESSURE: 1064 -2406.03 23.4833 -2.18671 59.7365 -2620.47 -6.49302 48.3235 39.6962 -2693.91 ENERGY: 1064 272.4698 560.4921 1600.2774 24.2995 -251048.1404 23955.4409 47.5260 0.0000 0.0000 -224587.6348 0.0000 -224587.6348 -224587.6348 0.0000 18472.9391 -2573.4683 609237.9502 18472.9391 -2573.4683 LINE MINIMIZER BRACKET: DX 0.00165868 0.00165868 DU -50.3947 137.441 DUDX -86439.6 25973.8 140286 PRESSURE: 1065 18252.4 -22.2084 -9.83666 4.256 18475.3 -63.5194 25.3375 -79.2044 18518.5 GPRESSURE: 1065 -2441.85 25.9124 12.1918 57.7895 -2656.84 1.74019 71.9262 50.9135 -2769.2 ENERGY: 1065 167.2004 515.7825 1595.9360 18.4530 -250898.1416 23823.6833 47.0543 0.0000 0.0000 -224730.0320 0.0000 -224730.0320 -224730.0320 0.0000 18415.3899 -2622.6303 609237.9502 18415.3899 -2622.6303 LINE MINIMIZER BRACKET: DX 0.00127645 0.00038223 DU -55.351 4.9563 DUDX -86439.6 -148.011 25973.8 PRESSURE: 1066 18253.3 -22.3044 -10.1795 4.18421 18476.1 -63.6783 25.0077 -79.3543 18519.9 GPRESSURE: 1066 -2441.21 25.8466 11.8813 57.8007 -2656.23 1.57768 71.4534 50.6983 -2767.85 ENERGY: 1066 167.9890 516.0993 1595.9813 18.5001 -250901.4075 23825.8236 47.0601 0.0000 0.0000 -224729.9541 0.0000 -224729.9541 -224729.9541 0.0000 18416.4486 -2621.7645 609237.9502 18416.4486 -2621.7645 LINE MINIMIZER BRACKET: DX 0.00127645 3.8223e-05 DU -55.351 0.0779279 DUDX -86439.6 -148.011 2454.35 PRESSURE: 1067 18252.5 -22.2214 -9.87968 4.24572 18475.4 -63.5327 25.2951 -79.2175 18518.7 GPRESSURE: 1067 -2441.79 25.9017 12.1548 57.7842 -2656.77 1.7308 71.8695 50.8938 -2769.06 ENERGY: 1067 167.2772 515.8133 1595.9405 18.4576 -250898.4537 23823.8995 47.0549 0.0000 0.0000 -224730.0107 0.0000 -224730.0107 -224730.0107 0.0000 18415.5000 -2622.5386 609237.9502 18415.5000 -2622.5386 LINE MINIMIZER BRACKET: DX 0.00127645 3.8223e-06 DU -55.351 0.0213447 DUDX -86439.6 -148.011 111.917 PRESSURE: 1068 18252.4 -22.211 -9.84132 4.25333 18475.3 -63.5249 25.3333 -79.2098 18518.5 GPRESSURE: 1068 -2441.86 25.9099 12.1853 57.7874 -2656.82 1.73359 71.922 50.9074 -2769.18 ENERGY: 1068 167.2081 515.7856 1595.9365 18.4535 -250898.1744 23823.7026 47.0544 0.0000 0.0000 -224730.0339 0.0000 -224730.0339 -224730.0339 0.0000 18415.4016 -2622.6210 609237.9502 18415.4016 -2622.6210 LINE MINIMIZER BRACKET: DX 3.8223e-07 3.44007e-06 DU -0.00184677 0.0231915 DUDX -148.011 -121.889 111.917 PRESSURE: 1069 18252.4 -22.2147 -9.84374 4.25062 18475.3 -63.5267 25.33 -79.2109 18518.6 GPRESSURE: 1069 -2441.85 25.9064 12.1868 57.787 -2656.8 1.73299 71.9171 50.906 -2769.17 ENERGY: 1069 167.2150 515.7883 1595.9369 18.4539 -250898.1752 23823.7206 47.0544 0.0000 0.0000 -224730.0062 0.0000 -224730.0062 -224730.0062 0.0000 18415.4157 -2622.6084 609237.9502 18415.4157 -2622.6084 LINE MINIMIZER BRACKET: DX 3.8223e-07 3.44007e-07 DU -0.00184677 0.0277123 DUDX -148.011 -121.889 -98.6364 PRESSURE: 1070 18252.4 -22.2113 -9.84135 4.2534 18475.3 -63.525 25.3332 -79.2101 18518.5 GPRESSURE: 1070 -2441.86 25.9096 12.1853 57.7875 -2656.82 1.73351 71.9219 50.907 -2769.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 167.2081 515.7856 1595.9365 18.4535 -250898.1741 23823.7026 47.0544 0.0000 0.0000 -224730.0335 0.0000 -224730.0335 -224730.0335 0.0000 18415.4015 -2622.6210 609237.9502 18415.4015 -2622.6210 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 89535 TO 89.535 PRESSURE: 1071 18230.2 -13.7757 5.38852 12.533 18486.9 -58.5522 39.9311 -74.253 18485.7 GPRESSURE: 1071 -2465.01 35.5641 27.3168 62.9742 -2649.57 2.82965 96.6135 56.5962 -2812.43 ENERGY: 1071 205.6791 521.1917 1595.0572 17.9017 -250922.1954 23814.7328 47.0052 0.0000 0.0000 -224720.6277 0.0000 -224720.6277 -224720.6277 0.0000 18400.9307 -2642.3361 609237.9502 18400.9307 -2642.3361 LINE MINIMIZER BRACKET: DX 0 0.00141641 DU 0 9.40586 DUDX -89535 -89535 102763 PRESSURE: 1072 18245.1 -18.3366 -3.51253 8.05666 18482.4 -61.3823 31.3691 -77.0752 18505.7 GPRESSURE: 1072 -2449.24 30.2871 18.5913 60.0676 -2651.38 2.17338 82.782 53.4646 -2786.31 ENERGY: 1072 160.0349 511.1253 1595.1456 17.5611 -250909.4475 23819.0875 47.0050 0.0000 0.0000 -224759.4881 0.0000 -224759.4881 -224759.4881 0.0000 18411.0739 -2628.9752 609237.9502 18411.0739 -2628.9752 LINE MINIMIZER BRACKET: DX 0.000659304 0.000757103 DU -29.4545 38.8604 DUDX -89535 -0.623612 102763 LINE MINIMIZER REDUCING GRADIENT FROM 54923.1 TO 54.9231 PRESSURE: 1073 18252.2 -27.024 -7.44055 -0.642267 18475.8 -48.5905 25.73 -64.0818 18500.1 GPRESSURE: 1073 -2446.48 21.6953 15.6415 44.7018 -2680.05 5.72452 76.2742 68.6243 -2806.15 ENERGY: 1073 205.6150 544.6567 1597.5947 25.4803 -250987.3424 23793.4656 47.0070 0.0000 0.0000 -224773.5230 0.0000 -224773.5230 -224773.5230 0.0000 18409.3542 -2644.2255 609237.9502 18409.3542 -2644.2255 PRESSURE: 1074 18241.1 -36.5832 -5.4751 -10.2146 18453.8 -39.524 25.98 -54.8073 18484.5 GPRESSURE: 1074 -2462.43 12.4343 17.6799 28.7574 -2726.01 4.68545 74.5073 79.1558 -2841.1 ENERGY: 1074 408.8286 670.8468 1604.9075 53.8546 -251052.7621 23785.2271 47.4115 0.0000 0.0000 -224481.6860 0.0000 -224481.6860 -224481.6860 0.0000 18393.1325 -2676.5102 609237.9502 18393.1325 -2676.5102 LINE MINIMIZER BRACKET: DX 0.00309297 0.00309297 DU -14.0349 291.837 DUDX -54923.1 45120.6 141625 PRESSURE: 1075 18251.2 -22.7762 -6.36032 3.61102 18480.9 -54.0471 27.5902 -69.6303 18503.7 GPRESSURE: 1075 -2445.38 25.7428 16.4664 51.9261 -2664.38 4.79343 78.6634 62.2455 -2795.23 ENERGY: 1075 165.3494 517.7531 1595.3757 19.3345 -250953.4474 23802.9168 46.9558 0.0000 0.0000 -224805.7621 0.0000 -224805.7621 -224805.7621 0.0000 18411.9134 -2634.9936 609237.9502 18411.9134 -2634.9936 LINE MINIMIZER BRACKET: DX 0.0016878 0.00140517 DU -46.274 32.2391 DUDX -54923.1 -41.5348 45120.6 LINE MINIMIZER REDUCING GRADIENT FROM 101452 TO 101.452 PRESSURE: 1076 18234.8 -2.53443 -18.5537 24.4958 18478.7 -51.4511 13.9597 -66.6294 18480.7 GPRESSURE: 1076 -2479.93 51.2777 2.35289 75.3257 -2687.13 4.82998 52.3954 66.7888 -2838.77 ENERGY: 1076 194.7391 534.0769 1594.7064 21.4312 -251049.3707 23785.4280 46.8936 0.0000 0.0000 -224872.0955 0.0000 -224872.0955 -224872.0955 0.0000 18398.0910 -2668.6139 609237.9502 18398.0910 -2668.6139 PRESSURE: 1077 18206 16.5063 -23.0707 44.1818 18474.1 -49.237 8.00959 -64.0125 18454.9 GPRESSURE: 1077 -2526.97 75.4518 -4.72368 96.8101 -2711.9 3.18961 33.0484 69.7073 -2886.43 ENERGY: 1077 384.5211 612.7158 1595.9071 26.6532 -251125.4804 23791.7754 47.1085 0.0000 0.0000 -224666.7993 0.0000 -224666.7993 -224666.7993 0.0000 18378.3477 -2708.4342 609237.9502 18378.3477 -2708.4342 LINE MINIMIZER BRACKET: DX 0.00199224 0.00199224 DU -66.3334 205.296 DUDX -101452 34588.9 169957 PRESSURE: 1078 18240.2 -7.55118 -16.1637 19.3172 18479.5 -52.0584 16.7177 -67.341 18486.8 GPRESSURE: 1078 -2469.94 44.8814 5.3164 69.5504 -2681.11 4.98043 58.4774 65.7377 -2827.27 ENERGY: 1078 172.0075 523.9714 1594.7004 20.6022 -251026.7599 23787.6108 46.8831 0.0000 0.0000 -224880.9847 0.0000 -224880.9847 -224880.9847 0.0000 18402.1579 -2659.4389 609237.9502 18402.1579 -2659.4389 LINE MINIMIZER BRACKET: DX 0.00148469 0.000507547 DU -75.2226 8.88918 DUDX -101452 -75.4648 34588.9 LINE MINIMIZER REDUCING GRADIENT FROM 135590 TO 135.59 PRESSURE: 1079 18263.3 -31.5962 -31.0758 -3.71941 18460.7 -68.5964 0.280522 -83.4657 18485 GPRESSURE: 1079 -2452.4 26.3124 -3.68505 46.4643 -2711.15 -7.16094 35.2229 44.9856 -2845.74 ENERGY: 1079 189.5565 530.2492 1595.7030 19.9798 -251128.7755 23785.4409 46.8159 0.0000 0.0000 -224961.0302 0.0000 -224961.0302 -224961.0302 0.0000 18403.0250 -2669.7633 609237.9502 18403.0250 -2669.7633 PRESSURE: 1080 18279 -56.2968 -41.0539 -27.4042 18445.3 -85.2892 -11.2176 -99.7466 18480 GPRESSURE: 1080 -2444.89 6.45427 -15.0444 21.3318 -2728.16 -23.8731 10.2336 12.7394 -2859.43 TIMING: 1080 CPU: 3.55206, 0.00313495/step Wall: 3.55206, 0.00313494/step, 0.000801153 hours remaining, 213.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 365.6430 587.0156 1602.3259 30.6397 -251202.4212 23813.6724 47.0050 0.0000 0.0000 -224756.1196 0.0000 -224756.1196 -224756.1196 0.0000 18401.4007 -2677.4940 609237.9502 18401.4007 -2677.4940 LINE MINIMIZER BRACKET: DX 0.00164784 0.00164784 DU -80.0455 204.911 DUDX -135590 38236.4 208826 PRESSURE: 1081 18258.9 -26.2054 -28.1875 1.44932 18464.6 -64.9815 3.50331 -79.9404 18485.6 GPRESSURE: 1081 -2458.68 30.1243 -7.26754 50.9547 -2696.04 -8.06828 35.6558 39.3214 -2834.44 ENERGY: 1081 172.0975 524.4601 1594.7987 19.1692 -251108.7188 23783.2878 46.8086 0.0000 0.0000 -224968.0969 0.0000 -224968.0969 -224968.0969 0.0000 18403.0341 -2663.0541 609237.9502 18403.0341 -2663.0541 LINE MINIMIZER BRACKET: DX 0.00128495 0.000362894 DU -87.1123 7.06675 DUDX -135590 7.14757 38236.4 LINE MINIMIZER REDUCING GRADIENT FROM 124633 TO 124.633 PRESSURE: 1082 18230.5 -19.4584 -22.8839 8.97222 18449.2 -48.0367 7.3747 -62.5392 18481 GPRESSURE: 1082 -2498.52 41.3286 6.7868 56.6438 -2712.24 22.1507 41.8819 69.4929 -2843.3 ENERGY: 1082 184.6722 522.7585 1596.0117 19.6726 -251193.6402 23794.9901 46.7741 0.0000 0.0000 -225028.7611 0.0000 -225028.7611 -225028.7611 0.0000 18386.8882 -2684.6893 609237.9502 18386.8882 -2684.6893 PRESSURE: 1083 18190.4 -13.2944 -10.8574 15.9164 18431.7 -29.5096 17.9662 -43.5557 18469.4 GPRESSURE: 1083 -2549.73 51.8286 27.1379 61.6146 -2730.31 52.8136 53.8204 100.057 -2860.74 ENERGY: 1083 351.0568 574.8209 1599.2636 26.3066 -251258.3857 23826.7068 46.9593 0.0000 0.0000 -224833.2717 0.0000 -224833.2717 -224833.2717 0.0000 18363.8249 -2713.5923 609237.9502 18363.8249 -2713.5923 LINE MINIMIZER BRACKET: DX 0.00151542 0.00151542 DU -60.6642 195.489 DUDX -124633 44534.2 213555 PRESSURE: 1084 18239.1 -21.1718 -24.9352 7.05364 18453.4 -52.6635 5.70075 -67.2845 18482.9 GPRESSURE: 1084 -2486.91 38.4527 2.4673 55.2382 -2707.81 14.1385 39.6748 61.4936 -2840.1 ENERGY: 1084 166.3398 518.0576 1595.5033 18.9494 -251173.2281 23789.9594 46.7618 0.0000 0.0000 -225037.6568 0.0000 -225037.6568 -225037.6568 0.0000 18391.8180 -2678.2746 609237.9502 18391.8180 -2678.2746 LINE MINIMIZER BRACKET: DX 0.00111639 0.000399029 DU -69.5599 8.89568 DUDX -124633 -47.758 44534.2 LINE MINIMIZER REDUCING GRADIENT FROM 95974.4 TO 95.9744 PRESSURE: 1085 18237.7 -44.9598 -26.4147 -15.9615 18452.5 -60.6979 3.0966 -74.6399 18483.7 GPRESSURE: 1085 -2492.66 13.4785 8.10787 17.385 -2702.94 1.72724 39.9892 55.7604 -2835.51 ENERGY: 1085 183.6635 522.4801 1595.4061 19.1920 -251252.8576 23804.1647 46.7752 0.0000 0.0000 -225081.1760 0.0000 -225081.1760 -225081.1760 0.0000 18391.3267 -2677.0354 609237.9502 18391.3267 -2677.0354 PRESSURE: 1086 18226 -69.7653 -22.5009 -39.9954 18441.2 -68.8035 5.88813 -82.0634 18477.7 GPRESSURE: 1086 -2509.79 -12.2358 17.3002 -21.0389 -2710.18 -12.0864 43.5902 48.3189 -2840.79 ENERGY: 1086 348.6718 578.6629 1598.9531 27.1243 -251318.5961 23833.4051 47.0301 0.0000 0.0000 -224884.7488 0.0000 -224884.7488 -224884.7488 0.0000 18381.6404 -2686.9234 609237.9502 18381.6404 -2686.9234 LINE MINIMIZER BRACKET: DX 0.00170358 0.00170358 DU -43.5192 196.427 DUDX -95974.4 45084.4 185493 PRESSURE: 1087 18239.3 -37.2873 -26.511 -8.5358 18453.9 -58.1622 3.3588 -72.3182 18484.2 GPRESSURE: 1087 -2489.59 21.5346 5.96297 29.5661 -2703.27 5.83406 39.5542 57.7363 -2835.91 ENERGY: 1087 162.1772 515.3809 1594.9065 18.3193 -251228.9465 23797.9884 46.7447 0.0000 0.0000 -225093.4295 0.0000 -225093.4295 -225093.4295 0.0000 18392.4711 -2676.2570 609237.9502 18392.4711 -2676.2570 LINE MINIMIZER BRACKET: DX 0.00115987 0.00054371 DU -55.7727 12.2535 DUDX -95974.4 -40.9153 45084.4 LINE MINIMIZER REDUCING GRADIENT FROM 81453 TO 81.453 PRESSURE: 1088 18240.8 -13.2904 -15.0974 16.2447 18458.5 -47.1999 13.8609 -60.6179 18481.7 GPRESSURE: 1088 -2504.13 50.8729 17.9721 58.1813 -2707.98 15.7902 47.0392 65.0101 -2852.14 ENERGY: 1088 191.3323 526.9145 1594.2290 18.8563 -251315.5086 23810.7350 46.7655 0.0000 0.0000 -225126.6761 0.0000 -225126.6761 -225126.6761 0.0000 18393.6678 -2688.0845 609237.9502 18393.6678 -2688.0845 PRESSURE: 1089 18229.1 9.90277 3.41204 40.2265 18456 -37.9555 31.4598 -50.636 18472 GPRESSURE: 1089 -2532.66 79.6044 35.9021 85.8609 -2719.87 22.7945 60.1888 69.3494 -2877.46 ENERGY: 1089 366.2303 590.3305 1596.4268 25.3329 -251390.0004 23837.7170 47.0085 0.0000 0.0000 -224926.9545 0.0000 -224926.9545 -224926.9545 0.0000 18385.7044 -2709.9979 609237.9502 18385.7044 -2709.9979 LINE MINIMIZER BRACKET: DX 0.00183965 0.00183965 DU -33.2466 199.722 DUDX -81453 45238.6 171371 PRESSURE: 1090 18241.8 -21.7136 -19.9956 7.54156 18457.6 -50.9391 9.28979 -64.6224 18483.4 GPRESSURE: 1090 -2497.3 40.5056 13.0091 48.0786 -2705.48 12.5477 43.7358 62.7541 -2845.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 164.1804 516.8142 1594.1217 17.9909 -251285.9788 23804.5429 46.7326 0.0000 0.0000 -225141.5961 0.0000 -225141.5961 -225141.5961 0.0000 18394.2757 -2682.6934 609237.9502 18394.2757 -2682.6934 LINE MINIMIZER BRACKET: DX 0.00118239 0.00065726 DU -48.1666 14.92 DUDX -81453 -41.3142 45238.6 LINE MINIMIZER REDUCING GRADIENT FROM 80184.1 TO 80.1841 PRESSURE: 1091 18286.2 -49.7046 -36.3261 -19.5155 18453.4 -56.8419 -8.00309 -69.7374 18519.8 GPRESSURE: 1091 -2468.54 4.68755 -9.87852 25.3704 -2735.18 7.01529 15.3381 42.4611 -2826.75 ENERGY: 1091 192.1190 531.8956 1594.3402 19.7250 -251396.7712 23824.6802 46.7893 0.0000 0.0000 -225187.2220 0.0000 -225187.2220 -225187.2220 0.0000 18419.8096 -2676.8230 609237.9502 18419.8096 -2676.8230 PRESSURE: 1092 18319.4 -78.498 -43.5299 -47.3712 18446.5 -63.6337 -16.169 -75.7449 18552.5 GPRESSURE: 1092 -2451.22 -32.0598 -24.4035 0.844176 -2767.92 -0.772695 -5.17337 20.4071 -2813.58 ENERGY: 1092 369.7858 610.1867 1598.8672 30.7481 -251485.9518 23869.0346 47.1166 0.0000 0.0000 -224960.2128 0.0000 -224960.2128 -224960.2128 0.0000 18439.4509 -2677.5754 609237.9502 18439.4509 -2677.5754 LINE MINIMIZER BRACKET: DX 0.00227282 0.00227282 DU -45.6259 227.009 DUDX -80184.1 39871.8 159088 PRESSURE: 1093 18272.7 -40.2973 -31.9194 -10.4189 18455.1 -54.7656 -3.27711 -67.924 18508.1 GPRESSURE: 1093 -2476.83 16.7254 -3.22048 33.0717 -2724.89 9.08246 23.9398 49.5027 -2832.35 ENERGY: 1093 166.2562 519.7482 1593.7718 18.0932 -251362.2121 23815.2617 46.7403 0.0000 0.0000 -225202.3407 0.0000 -225202.3407 -225202.3407 0.0000 18411.9789 -2678.0230 609237.9502 18411.9789 -2678.0230 LINE MINIMIZER BRACKET: DX 0.00151696 0.000755854 DU -60.7446 15.1187 DUDX -80184.1 -104.651 39871.8 PRESSURE: 1094 18274.1 -41.2328 -32.4049 -11.3231 18455 -54.9707 -3.79555 -68.1024 18509.3 GPRESSURE: 1094 -2475.95 15.5297 -3.92982 32.3082 -2725.9 8.8832 23.0415 48.811 -2831.78 ENERGY: 1094 168.0960 520.6357 1593.8060 18.2091 -251365.7877 23816.0786 46.7438 0.0000 0.0000 -225202.2185 0.0000 -225202.2185 -225202.2185 0.0000 18412.7851 -2677.8774 609237.9502 18412.7851 -2677.8774 LINE MINIMIZER BRACKET: DX 0.00151696 7.55854e-05 DU -60.7446 0.122167 DUDX -80184.1 -104.651 3887.01 PRESSURE: 1095 18272.9 -40.3946 -31.9629 -10.512 18455.1 -54.7821 -3.32481 -67.9377 18508.2 GPRESSURE: 1095 -2476.75 16.6029 -3.28885 32.9928 -2725 9.06685 23.8552 49.4379 -2832.3 ENERGY: 1095 166.4327 519.8338 1593.7750 18.1043 -251362.6208 23815.3404 46.7406 0.0000 0.0000 -225202.3939 0.0000 -225202.3939 -225202.3939 0.0000 18412.0481 -2678.0194 609237.9502 18412.0481 -2678.0194 LINE MINIMIZER BRACKET: DX 7.55854e-06 6.80268e-05 DU -0.053239 0.175406 DUDX -104.651 294.728 3887.01 PRESSURE: 1096 18272.8 -40.3851 -31.9574 -10.5028 18455.1 -54.7777 -3.31874 -67.9335 18508.2 GPRESSURE: 1096 -2476.76 16.6156 -3.27915 33.0003 -2724.99 9.0711 23.8649 49.446 -2832.31 ENERGY: 1096 166.4150 519.8252 1593.7747 18.1032 -251362.5913 23815.3357 46.7406 0.0000 0.0000 -225202.3970 0.0000 -225202.3970 -225202.3970 0.0000 18412.0416 -2678.0196 609237.9502 18412.0416 -2678.0196 LINE MINIMIZER BRACKET: DX 6.80268e-06 7.55854e-07 DU -0.0562635 0.00302453 DUDX -104.651 254.879 294.728 PRESSURE: 1097 18272.8 -40.3752 -31.9611 -10.4934 18455.1 -54.7763 -3.3225 -67.9328 18508.2 GPRESSURE: 1097 -2476.77 16.6293 -3.28252 33.0095 -2724.98 9.07177 23.8624 49.452 -2832.31 ENERGY: 1097 166.3990 519.8175 1593.7744 18.1022 -251362.5551 23815.3309 46.7406 0.0000 0.0000 -225202.3905 0.0000 -225202.3905 -225202.3905 0.0000 18412.0363 -2678.0194 609237.9502 18412.0363 -2678.0194 LINE MINIMIZER BRACKET: DX 6.80268e-07 7.55854e-07 DU -0.00646613 0.00302453 DUDX 218.951 254.879 294.728 PRESSURE: 1098 18272.8 -40.3849 -31.9574 -10.5029 18455.1 -54.7776 -3.31879 -67.9332 18508.2 GPRESSURE: 1098 -2476.76 16.6159 -3.27911 33.0002 -2724.99 9.07114 23.8648 49.4463 -2832.31 ENERGY: 1098 166.4150 519.8252 1593.7747 18.1032 -251362.5912 23815.3357 46.7406 0.0000 0.0000 -225202.3968 0.0000 -225202.3968 -225202.3968 0.0000 18412.0414 -2678.0198 609237.9502 18412.0414 -2678.0198 LINE MINIMIZER REDUCING GRADIENT FROM 91613.2 TO 91.6132 PRESSURE: 1099 18264.7 -33.1997 -11.5362 -2.52778 18477.1 -47.3922 16.195 -59.8572 18517.8 GPRESSURE: 1099 -2500.45 24.3934 18.3585 40.4895 -2713.77 13.1908 51.8597 54.5287 -2835.15 ENERGY: 1099 187.1192 529.0129 1593.8901 18.2263 -251456.2927 23839.7815 46.8190 0.0000 0.0000 -225241.4438 0.0000 -225241.4438 -225241.4438 0.0000 18419.8702 -2683.1246 609237.9502 18419.8702 -2683.1246 PRESSURE: 1100 18248.9 -28.411 12.7123 3.05161 18495.2 -40.9976 39.5352 -52.7704 18521.2 GPRESSURE: 1100 -2527.96 28.6549 40.5577 45.4111 -2708.93 17.2701 81.7553 60.1857 -2846.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 344.4597 582.2113 1596.1213 22.0925 -251533.0550 23881.8543 47.1004 0.0000 0.0000 -225059.2155 0.0000 -225059.2155 -225059.2155 0.0000 18421.7410 -2694.5469 609237.9502 18421.7410 -2694.5469 LINE MINIMIZER BRACKET: DX 0.00163937 0.00163937 DU -39.047 182.228 DUDX -91613.2 43778.4 178157 PRESSURE: 1101 18268.1 -35.2813 -18.5801 -4.86613 18470.5 -49.6902 9.4453 -62.3804 18515.3 GPRESSURE: 1101 -2487.86 20.389 8.74841 37.4408 -2719.78 13.5995 41.7505 55.3974 -2835.8 ENERGY: 1101 165.3493 521.2718 1593.6088 17.7769 -251427.8486 23829.9139 46.7714 0.0000 0.0000 -225253.1565 0.0000 -225253.1565 -225253.1565 0.0000 18417.9721 -2681.1480 609237.9502 18417.9721 -2681.1480 LINE MINIMIZER BRACKET: DX 0.00110851 0.000530861 DU -50.7597 11.7127 DUDX -91613.2 -19.8953 43778.4 LINE MINIMIZER REDUCING GRADIENT FROM 77883 TO 77.883 PRESSURE: 1102 18284.6 -41.2829 -26.1605 -9.92092 18463.3 -44.6443 0.669585 -56.7674 18518 GPRESSURE: 1102 -2474.61 10.0961 6.49261 27.5903 -2723.32 16.1894 37.7775 62.6559 -2836.85 ENERGY: 1102 189.8831 528.3297 1593.2234 19.7216 -251520.8271 23863.4613 46.8149 0.0000 0.0000 -225279.3930 0.0000 -225279.3930 -225279.3930 0.0000 18421.9749 -2678.2582 609237.9502 18421.9749 -2678.2582 PRESSURE: 1103 18285.6 -51.7538 -27.0596 -19.4425 18452.9 -38.4225 -1.42579 -49.9854 18513.6 GPRESSURE: 1103 -2476.33 -4.27513 10.3792 13.6143 -2731.79 18.902 39.4408 70.2478 -2845.55 ENERGY: 1103 362.0586 586.8949 1596.2139 30.8437 -251595.6325 23913.8353 47.1311 0.0000 0.0000 -225058.6549 0.0000 -225058.6549 -225058.6549 0.0000 18417.3811 -2684.5586 609237.9502 18417.3811 -2684.5586 LINE MINIMIZER BRACKET: DX 0.00192353 0.00192353 DU -26.2365 220.738 DUDX -77883 50623.3 178601 PRESSURE: 1104 18279.9 -38.3897 -24.0525 -7.40025 18466.6 -46.7212 3.2482 -59.0666 18517.8 GPRESSURE: 1104 -2478.09 14.6423 6.56366 31.9753 -2721.28 15.1967 38.5784 59.812 -2835.41 ENERGY: 1104 162.7059 519.3238 1592.8654 17.8758 -251486.3229 23848.2396 46.7651 0.0000 0.0000 -225298.5472 0.0000 -225298.5472 -225298.5472 0.0000 18421.4292 -2678.2604 609237.9502 18421.4292 -2678.2604 LINE MINIMIZER BRACKET: DX 0.0011659 0.000757633 DU -45.3907 19.1542 DUDX -77883 -76.1831 50623.3 LINE MINIMIZER REDUCING GRADIENT FROM 60852.1 TO 60.8521 PRESSURE: 1105 18283.3 -28.2459 -7.44779 3.89735 18457.1 -36.4204 18.6422 -48.5289 18518.4 GPRESSURE: 1105 -2479.29 14.4907 23.5006 42.5299 -2730.89 26.486 58.7062 70.1704 -2840.68 ENERGY: 1105 198.6860 525.9037 1593.1428 21.9201 -251577.9291 23882.0714 46.7595 0.0000 0.0000 -225309.4456 0.0000 -225309.4456 -225309.4456 0.0000 18419.5727 -2683.6193 609237.9502 18419.5727 -2683.6193 PRESSURE: 1106 18270.3 -19.032 15.6663 14.2686 18438.9 -29.5568 40.5465 -41.4259 18511.8 GPRESSURE: 1106 -2497.47 14.5681 45.3242 53.6444 -2749.66 33.8082 83.9442 76.7289 -2854.15 ENERGY: 1106 397.2622 589.0952 1596.7962 32.9695 -251653.0543 23931.1669 47.0140 0.0000 0.0000 -225058.7504 0.0000 -225058.7504 -225058.7504 0.0000 18406.9934 -2700.4266 609237.9502 18406.9934 -2700.4266 LINE MINIMIZER BRACKET: DX 0.00232784 0.00232784 DU -10.8984 250.695 DUDX -60852.1 51590.9 163835 PRESSURE: 1107 18283.8 -32.7887 -15.894 -1.17419 18462.5 -40.7304 10.7533 -52.946 18519 GPRESSURE: 1107 -2476.63 14.5155 15.1013 37.5743 -2725.36 21.7732 48.8386 65.8753 -2837.23 ENERGY: 1107 161.9930 515.8361 1592.5496 19.2268 -251537.9579 23864.6819 46.7299 0.0000 0.0000 -225336.9406 0.0000 -225336.9406 -225336.9406 0.0000 18421.7665 -2679.7415 609237.9502 18421.7665 -2679.7415 LINE MINIMIZER BRACKET: DX 0.00126076 0.00106709 DU -38.3934 27.4951 DUDX -60852.1 -18.2106 51590.9 LINE MINIMIZER REDUCING GRADIENT FROM 66309.3 TO 66.3093 PRESSURE: 1108 18314.9 -49.7673 -26.5979 -17.1135 18453.1 -40.6206 -1.00379 -52.6211 18539.4 GPRESSURE: 1108 -2455.3 -13.5313 -3.2667 18.0614 -2744.25 20.0139 37.1178 62.5108 -2825.61 ENERGY: 1108 202.7262 530.8199 1593.4020 18.9611 -251643.6721 23906.9776 46.7787 0.0000 0.0000 -225344.0065 0.0000 -225344.0065 -225344.0065 0.0000 18435.8094 -2675.0525 609237.9502 18435.8094 -2675.0525 PRESSURE: 1109 18334.8 -69.4913 -28.5601 -35.7969 18439.3 -42.3811 -4.01598 -54.1678 18544.5 GPRESSURE: 1109 -2444.14 -44.4292 -13.9224 -4.60847 -2768.21 15.7805 32.6073 56.9827 -2831.68 ENERGY: 1109 417.0114 625.6439 1596.9389 22.7244 -251728.7492 23970.1138 47.1420 0.0000 0.0000 -225049.1748 0.0000 -225049.1748 -225049.1748 0.0000 18439.5141 -2681.3434 609237.9502 18439.5141 -2681.3434 LINE MINIMIZER BRACKET: DX 0.00238246 0.00238246 DU -7.06592 294.832 DUDX -66309.3 60402.8 186574 PRESSURE: 1110 18301.5 -41.3498 -22.6044 -9.19215 18458.1 -40.4959 3.49244 -52.5999 18531.6 GPRESSURE: 1110 -2464.1 0.232795 4.5638 27.7951 -2734.58 21.1928 41.8275 64.385 -2828.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 161.6721 513.6840 1592.6348 18.5912 -251595.8639 23884.2377 46.7164 0.0000 0.0000 -225378.3277 0.0000 -225378.3277 -225378.3277 0.0000 18430.4142 -2675.8840 609237.9502 18430.4142 -2675.8840 LINE MINIMIZER BRACKET: DX 0.00124698 0.00113548 DU -41.3871 34.3212 DUDX -66309.3 -56.5605 60402.8 LINE MINIMIZER REDUCING GRADIENT FROM 60318.2 TO 60.3182 PRESSURE: 1111 18318.7 -6.99628 2.93724 25.7218 18495.6 -21.0752 28.1148 -32.7533 18572.8 GPRESSURE: 1111 -2477.86 41.23 20.5114 70.5064 -2721.79 40.6865 66.3467 86.9739 -2806.16 ENERGY: 1111 205.5417 532.4467 1594.4970 18.4609 -251714.3148 23933.6806 46.8676 0.0000 0.0000 -225382.8201 0.0000 -225382.8201 -225382.8201 0.0000 18462.3280 -2668.6039 609237.9502 18462.3280 -2668.6039 PRESSURE: 1112 18320.8 26.5115 32.0903 59.7912 18529 -0.26645 56.3485 -11.5152 18602.9 GPRESSURE: 1112 -2504.57 83.1644 39.812 114.247 -2713.45 60.6387 94.1363 110.184 -2796.4 ENERGY: 1112 433.9550 627.5348 1602.1160 33.0152 -251808.7866 24010.0068 47.4515 0.0000 0.0000 -225054.7073 0.0000 -225054.7073 -225054.7073 0.0000 18484.2224 -2671.4741 609237.9502 18484.2224 -2671.4741 LINE MINIMIZER BRACKET: DX 0.00284563 0.00284563 DU -4.49244 328.113 DUDX -60318.2 56922.6 172182 PRESSURE: 1113 18312.2 -23.6857 -10.0242 8.76213 18477.9 -30.7197 15.6001 -42.605 18554 GPRESSURE: 1113 -2469.43 21.2038 12.3479 49.5062 -2727.21 31.1781 53.9447 75.965 -2815.59 ENERGY: 1113 160.9453 513.7748 1592.7111 16.7614 -251659.7811 23906.2606 46.7400 0.0000 0.0000 -225422.5878 0.0000 -225422.5878 -225422.5878 0.0000 18448.0415 -2670.7447 609237.9502 18448.0415 -2670.7447 LINE MINIMIZER BRACKET: DX 0.00146121 0.00138442 DU -44.26 39.7676 DUDX -60318.2 -144.253 56922.6 PRESSURE: 1114 18313 -22.0165 -8.77896 10.4583 18479.7 -29.778 16.8008 -41.6422 18556 GPRESSURE: 1114 -2470.13 23.198 13.122 51.5834 -2726.59 32.1199 55.1338 77.0599 -2814.5 ENERGY: 1114 163.4253 514.8110 1592.8146 16.7788 -251665.4738 23908.7197 46.7482 0.0000 0.0000 -225422.1763 0.0000 -225422.1763 -225422.1763 0.0000 18449.5833 -2670.4076 609237.9502 18449.5833 -2670.4076 LINE MINIMIZER BRACKET: DX 0.00146121 0.000138442 DU -44.26 0.411441 DUDX -60318.2 -144.253 5566.41 PRESSURE: 1115 18312.3 -23.5126 -9.9106 8.9373 18478.1 -30.6299 15.7094 -42.5136 18554.2 GPRESSURE: 1115 -2469.48 21.4076 12.4136 49.7195 -2727.13 31.2682 54.0525 76.0709 -2815.48 ENERGY: 1115 161.1735 513.8703 1592.7207 16.7616 -251660.3071 23906.5099 46.7408 0.0000 0.0000 -225422.5302 0.0000 -225422.5302 -225422.5302 0.0000 18448.2082 -2670.6978 609237.9502 18448.2082 -2670.6978 LINE MINIMIZER BRACKET: DX 0.00146121 1.38442e-05 DU -44.26 0.0575932 DUDX -60318.2 -144.253 426.767 PRESSURE: 1116 18312.2 -23.6646 -10.0235 8.78308 18477.9 -30.7094 15.601 -42.5964 18554.1 GPRESSURE: 1116 -2469.42 21.2262 12.3437 49.5336 -2727.19 31.1877 53.9446 75.9747 -2815.59 ENERGY: 1116 160.9680 513.7842 1592.7121 16.7614 -251659.8149 23906.2956 46.7401 0.0000 0.0000 -225422.5535 0.0000 -225422.5535 -225422.5535 0.0000 18448.0678 -2670.7317 609237.9502 18448.0678 -2670.7317 LINE MINIMIZER BRACKET: DX 0.00146121 1.38442e-06 DU -44.26 0.0342743 DUDX -60318.2 -144.253 -87.1361 PRESSURE: 1117 18312.2 -23.6859 -10.0242 8.76192 18477.9 -30.7198 15.5999 -42.6048 18554 GPRESSURE: 1117 -2469.43 21.2038 12.3478 49.5059 -2727.21 31.1779 53.9444 75.9652 -2815.59 ENERGY: 1117 160.9453 513.7747 1592.7111 16.7614 -251659.7813 23906.2606 46.7400 0.0000 0.0000 -225422.5880 0.0000 -225422.5880 -225422.5880 0.0000 18448.0417 -2670.7444 609237.9502 18448.0417 -2670.7444 LINE MINIMIZER REDUCING GRADIENT FROM 62134.9 TO 62.1349 PRESSURE: 1118 18343.7 -48.4671 -27.0473 -15.7573 18487.8 -35.0245 -2.19563 -46.7065 18571.6 GPRESSURE: 1118 -2452.62 -5.28821 -6.80919 21.8501 -2731.97 22.3049 33.2095 70.3752 -2816.37 ENERGY: 1118 193.2823 525.6336 1593.4278 17.6573 -251747.8442 23942.9090 46.8552 0.0000 0.0000 -225428.0790 0.0000 -225428.0790 -225428.0790 0.0000 18467.6732 -2666.9876 609237.9502 18467.6732 -2666.9876 PRESSURE: 1119 18362.7 -75.276 -39.4094 -42.3015 18492.4 -44.1848 -15.3313 -55.6638 18580 GPRESSURE: 1119 -2447.8 -33.312 -21.6752 -7.37799 -2742.28 8.06449 16.9819 59.1006 -2825.69 ENERGY: 1119 375.5544 577.4484 1596.1708 21.5507 -251824.6046 23992.9220 47.1330 0.0000 0.0000 -225213.8254 0.0000 -225213.8254 -225213.8254 0.0000 18478.3652 -2671.9252 609237.9502 18478.3652 -2671.9252 LINE MINIMIZER BRACKET: DX 0.00186669 0.00186669 DU -5.49104 214.254 DUDX -62134.9 55973.2 173032 PRESSURE: 1120 18330.3 -36.456 -19.5462 -3.87137 18483.8 -32.4028 5.67143 -44.1809 18564.3 GPRESSURE: 1120 -2459.84 8.5131 3.05344 35.177 -2728.62 28.0663 42.4295 74.1368 -2815.58 TIMING: 1120 CPU: 3.67802, 0.00314899/step Wall: 3.67802, 0.00314899/step, 0.000769754 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 159.2890 514.9226 1592.7855 16.8216 -251707.3392 23923.8369 46.7802 0.0000 0.0000 -225452.9034 0.0000 -225452.9034 -225452.9034 0.0000 18459.4787 -2668.0158 609237.9502 18459.4787 -2668.0158 LINE MINIMIZER BRACKET: DX 0.000979946 0.000886743 DU -30.3154 24.8243 DUDX -62134.9 -27.9212 55973.2 LINE MINIMIZER REDUCING GRADIENT FROM 54346.6 TO 54.3466 PRESSURE: 1121 18377.1 -19.2145 1.44029 13.8367 18524 -36.2033 25.7186 -47.7727 18569.1 GPRESSURE: 1121 -2420.28 33.4474 33.7262 56.3618 -2699.74 24.8026 68.6723 77.5959 -2831.12 ENERGY: 1121 210.1195 531.1451 1593.8076 20.7554 -251844.6782 23983.9611 47.1351 0.0000 0.0000 -225457.7544 0.0000 -225457.7544 -225457.7544 0.0000 18490.0570 -2650.3797 609237.9502 18490.0570 -2650.3797 PRESSURE: 1122 18411.5 -7.16433 25.6901 26.3537 18562 -41.8133 49.0257 -53.1719 18568.4 GPRESSURE: 1122 -2393.34 54.4176 67.0028 73.957 -2676.67 16.5166 97.9295 76.7654 -2852.9 ENERGY: 1122 434.9661 635.8712 1600.5797 34.5868 -251953.9191 24075.6289 47.9194 0.0000 0.0000 -225124.3670 0.0000 -225124.3670 -225124.3670 0.0000 18513.9657 -2640.9701 609237.9502 18513.9657 -2640.9701 LINE MINIMIZER BRACKET: DX 0.00321043 0.00321043 DU -4.85102 333.387 DUDX -54346.6 51234.7 155705 PRESSURE: 1123 18355.9 -26.9641 -9.21189 5.85902 18504.7 -34.1023 15.5236 -45.7759 18567.6 GPRESSURE: 1123 -2437.93 21.7568 18.4388 46.484 -2713 26.9976 55.5499 76.3251 -2822.78 ENERGY: 1123 163.4734 512.2532 1592.5403 17.5719 -251781.4685 23950.8741 46.9091 0.0000 0.0000 -225497.8466 0.0000 -225497.8466 -225497.8466 0.0000 18476.0676 -2657.9027 609237.9502 18476.0676 -2657.9027 LINE MINIMIZER BRACKET: DX 0.0016512 0.00155923 DU -44.9432 40.0922 DUDX -54346.6 -116.968 51234.7 PRESSURE: 1124 18358.2 -26.1269 -8.18432 6.72051 18506.6 -34.3005 16.506 -45.9622 18567.8 GPRESSURE: 1124 -2436.03 22.9705 19.938 47.5207 -2711.62 26.8211 56.8314 76.4823 -2823.56 ENERGY: 1124 166.2748 513.1884 1592.6006 17.7832 -251788.1338 23953.8506 46.9271 0.0000 0.0000 -225497.5091 0.0000 -225497.5091 -225497.5091 0.0000 18477.5308 -2657.0683 609237.9502 18477.5308 -2657.0683 LINE MINIMIZER BRACKET: DX 0.0016512 0.000155923 DU -44.9432 0.337414 DUDX -54346.6 -116.968 5013.25 PRESSURE: 1125 18356.1 -26.882 -9.1064 5.94349 18504.9 -34.1253 15.6241 -45.7977 18567.6 GPRESSURE: 1125 -2437.75 21.8773 18.5928 46.5873 -2712.86 26.9773 55.6796 76.3377 -2822.86 ENERGY: 1125 163.7349 512.3374 1592.5457 17.5919 -251782.1384 23951.1657 46.9108 0.0000 0.0000 -225497.8520 0.0000 -225497.8520 -225497.8520 0.0000 18476.2112 -2657.8218 609237.9502 18476.2112 -2657.8218 LINE MINIMIZER BRACKET: DX 1.55923e-05 0.000140331 DU -0.00546104 0.342875 DUDX -116.968 396.13 5013.25 PRESSURE: 1126 18356.1 -26.9048 -9.13497 5.92081 18504.9 -34.1268 15.5972 -45.7966 18567.6 GPRESSURE: 1126 -2437.79 21.8458 18.5536 46.5617 -2712.89 26.9736 55.6446 76.3303 -2822.84 ENERGY: 1126 163.6651 512.3148 1592.5442 17.5866 -251781.9673 23951.0937 46.9103 0.0000 0.0000 -225497.8524 0.0000 -225497.8524 -225497.8524 0.0000 18476.1753 -2657.8416 609237.9502 18476.1753 -2657.8416 LINE MINIMIZER BRACKET: DX 1.14545e-05 4.13774e-06 DU -0.0058636 0.000402557 DUDX -116.968 259.983 396.13 PRESSURE: 1127 18356.1 -26.9089 -9.14395 5.91705 18504.8 -34.1184 15.5884 -45.7887 18567.6 GPRESSURE: 1127 -2437.81 21.8358 18.5378 46.5567 -2712.91 26.9801 55.6328 76.3333 -2822.84 ENERGY: 1127 163.6327 512.3044 1592.5436 17.5841 -251781.8957 23951.0550 46.9101 0.0000 0.0000 -225497.8659 0.0000 -225497.8659 -225497.8659 0.0000 18476.1539 -2657.8538 609237.9502 18476.1539 -2657.8538 LINE MINIMIZER BRACKET: DX 9.52551e-06 1.92903e-06 DU -0.0193756 0.013512 DUDX -116.968 196.578 259.983 PRESSURE: 1128 18356 -26.922 -9.15127 5.90331 18504.8 -34.1203 15.5817 -45.792 18567.6 GPRESSURE: 1128 -2437.83 21.8195 18.5285 46.54 -2712.93 26.9787 55.6237 76.3276 -2822.84 ENERGY: 1128 163.6167 512.2992 1592.5432 17.5829 -251781.8913 23951.0331 46.9100 0.0000 0.0000 -225497.9061 0.0000 -225497.9061 -225497.9061 0.0000 18476.1386 -2657.8656 609237.9502 18476.1386 -2657.8656 LINE MINIMIZER BRACKET: DX 8.57296e-06 9.52551e-07 DU -0.0595689 0.0401932 DUDX -116.968 165.148 196.578 PRESSURE: 1129 18356 -26.9242 -9.16304 5.90147 18504.8 -34.1205 15.5707 -45.7917 18567.6 GPRESSURE: 1129 -2437.84 21.8156 18.5146 46.5382 -2712.94 26.9797 55.6096 76.3249 -2822.84 ENERGY: 1129 163.6023 512.2946 1592.5429 17.5818 -251781.8356 23951.0119 46.9099 0.0000 0.0000 -225497.8922 0.0000 -225497.8922 -225497.8922 0.0000 18476.1293 -2657.8724 609237.9502 18476.1293 -2657.8724 LINE MINIMIZER BRACKET: DX 8.57296e-07 9.52551e-07 DU -0.0139474 0.0401932 DUDX 136.933 165.148 196.578 PRESSURE: 1130 18356 -26.922 -9.15158 5.9034 18504.8 -34.1201 15.5816 -45.7924 18567.6 GPRESSURE: 1130 -2437.83 21.8194 18.5283 46.5401 -2712.93 26.9789 55.6236 76.3272 -2822.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 163.6167 512.2992 1592.5432 17.5829 -251781.8902 23951.0332 46.9100 0.0000 0.0000 -225497.9050 0.0000 -225497.9050 -225497.9050 0.0000 18476.1384 -2657.8658 609237.9502 18476.1384 -2657.8658 LINE MINIMIZER REDUCING GRADIENT FROM 62201.2 TO 62.2012 PRESSURE: 1131 18340.5 -22.3198 -45.8982 10.8129 18495.8 -49.7075 -21.3947 -60.8295 18589.5 GPRESSURE: 1131 -2465.39 32.6389 -27.2768 50.6961 -2727.57 4.13638 16.5769 59.8793 -2798.88 ENERGY: 1131 210.8780 525.0222 1593.4971 23.0627 -251912.8250 24019.2084 47.3077 0.0000 0.0000 -225493.8489 0.0000 -225493.8489 -225493.8489 0.0000 18475.2937 -2663.9439 609237.9502 18475.2937 -2663.9439 LINE MINIMIZER BRACKET: DX 0 0.00260631 DU 0 4.05606 DUDX -62201.2 -62201.2 65294 PRESSURE: 1132 18350.8 -24.2377 -27.8439 8.73514 18501 -41.6452 -3.22135 -53.0488 18579.4 GPRESSURE: 1132 -2449.04 27.4362 -4.44945 48.9828 -2719.12 16.0027 35.9785 68.4691 -2809.82 ENERGY: 1132 162.6155 509.3007 1592.2564 19.0053 -251848.7711 23981.1761 47.0622 0.0000 0.0000 -225537.3547 0.0000 -225537.3547 -225537.3547 0.0000 18477.0432 -2659.3267 609237.9502 18477.0432 -2659.3267 LINE MINIMIZER BRACKET: DX 0.00127135 0.00133496 DU -39.4497 43.5058 DUDX -62201.2 1.51218 65294 LINE MINIMIZER REDUCING GRADIENT FROM 58592.8 TO 58.5928 PRESSURE: 1133 18373.5 -12.8075 -6.54218 20.815 18514.7 -38.0375 17.7745 -49.1193 18596.6 GPRESSURE: 1133 -2435.14 31.5994 13.1002 63.0121 -2699.18 16.6057 59.3386 73.2704 -2798.12 ENERGY: 1133 204.7579 522.5807 1592.7765 19.5055 -251956.5318 24036.4657 47.2656 0.0000 0.0000 -225533.1799 0.0000 -225533.1799 -225533.1799 0.0000 18494.9416 -2644.1473 609237.9502 18494.9416 -2644.1473 LINE MINIMIZER BRACKET: DX 0 0.00223262 DU 0 4.1748 DUDX -58592.8 -58592.8 62329 PRESSURE: 1134 18364.2 -18.2161 -17.5929 15.0724 18508.7 -39.9987 6.88258 -51.2463 18588.6 GPRESSURE: 1134 -2439.93 29.6861 4.02955 56.022 -2708.23 16.3049 47.2526 70.7963 -2803.25 ENERGY: 1134 160.7484 509.1981 1592.0835 18.6345 -251902.9272 24006.0881 47.1298 0.0000 0.0000 -225569.0448 0.0000 -225569.0448 -225569.0448 0.0000 18487.1853 -2650.4709 609237.9502 18487.1853 -2650.4709 LINE MINIMIZER BRACKET: DX 0.00108179 0.00115083 DU -31.6901 35.8649 DUDX -58592.8 21.5821 62329 LINE MINIMIZER REDUCING GRADIENT FROM 54343.7 TO 54.3437 PRESSURE: 1135 18403.6 -43.9963 -32.3648 -8.82482 18485.5 -27.7661 -8.98089 -39.2034 18627.9 GPRESSURE: 1135 -2419.75 -8.59187 -5.30923 26.7944 -2745.91 29.9167 28.7975 85.9969 -2787.86 ENERGY: 1135 216.4463 530.9782 1593.6439 21.8513 -252054.3425 24082.9435 47.4512 0.0000 0.0000 -225561.0281 0.0000 -225561.0281 -225561.0281 0.0000 18505.6918 -2651.1755 609237.9502 18505.6918 -2651.1755 LINE MINIMIZER BRACKET: DX 0 0.00303206 DU 0 8.01674 DUDX -54343.7 -54343.7 59786.2 PRESSURE: 1136 18385.2 -30.4063 -25.3707 3.77869 18499 -33.9319 -1.41693 -45.2698 18608.7 GPRESSURE: 1136 -2428.23 11.6642 -1.00011 42.2887 -2724.73 23.1668 37.9292 78.4351 -2794.33 ENERGY: 1136 161.9686 511.1137 1591.6051 18.0003 -251978.1767 24039.8042 47.2361 0.0000 0.0000 -225608.4488 0.0000 -225608.4488 -225608.4488 0.0000 18497.6331 -2649.0947 609237.9502 18497.6331 -2649.0947 LINE MINIMIZER BRACKET: DX 0.00144569 0.00158637 DU -39.4039 47.4207 DUDX -54343.7 -62.663 59786.2 PRESSURE: 1137 18387.2 -31.7584 -26.1418 2.52415 18497.8 -33.2876 -2.2455 -44.6367 18610.8 GPRESSURE: 1137 -2427.18 9.657 -1.48773 40.7552 -2726.69 23.8843 36.9659 79.2327 -2793.53 ENERGY: 1137 164.9133 512.2611 1591.6910 18.1677 -251986.0706 24043.8337 47.2530 0.0000 0.0000 -225607.9509 0.0000 -225607.9509 -225607.9509 0.0000 18498.6044 -2649.1348 609237.9502 18498.6044 -2649.1348 LINE MINIMIZER BRACKET: DX 0.00144569 0.000158637 DU -39.4039 0.497884 DUDX -54343.7 -62.663 5917 PRESSURE: 1138 18385.4 -30.5364 -25.4489 3.66051 18498.9 -33.8631 -1.50067 -45.2021 18608.9 GPRESSURE: 1138 -2428.13 11.4708 -1.04845 42.1442 -2724.9 23.245 37.8359 78.5176 -2794.24 ENERGY: 1138 162.2380 511.2201 1591.6124 18.0149 -251978.9594 24040.2134 47.2377 0.0000 0.0000 -225608.4228 0.0000 -225608.4228 -225608.4228 0.0000 18497.7389 -2649.0897 609237.9502 18497.7389 -2649.0897 LINE MINIMIZER BRACKET: DX 0.00144569 1.58637e-05 DU -39.4039 0.0259391 DUDX -54343.7 -62.663 535.085 PRESSURE: 1139 18385.2 -30.4223 -25.3779 3.7636 18499 -33.9276 -1.42402 -45.2647 18608.8 GPRESSURE: 1139 -2428.22 11.6446 -1.00343 42.2729 -2724.73 23.1709 37.9223 78.442 -2794.29 ENERGY: 1139 161.9953 511.1242 1591.6058 18.0018 -251978.2101 24039.8546 47.2362 0.0000 0.0000 -225608.3921 0.0000 -225608.3921 -225608.3921 0.0000 18497.6580 -2649.0802 609237.9502 18497.6580 -2649.0802 LINE MINIMIZER BRACKET: DX 0.00144569 1.58637e-06 DU -39.4039 0.0566401 DUDX -54343.7 -62.663 -2.78394 PRESSURE: 1140 18385.2 -30.406 -25.3712 3.7789 18499 -33.9323 -1.41672 -45.2694 18608.7 GPRESSURE: 1140 -2432.85 10.8474 0.783696 42.1499 -2723.76 21.2616 37.9093 75.8121 -2792.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 161.9686 511.1137 1591.6051 18.0003 -251978.1801 24039.8041 47.2361 0.0000 0.0000 -225608.4523 0.0000 -225608.4523 -225608.4523 0.0000 18497.6330 -2649.8185 609237.9502 18497.6330 -2649.8185 LINE MINIMIZER REDUCING GRADIENT FROM 65292.9 TO 65.2929 PRESSURE: 1141 18422.1 -13.425 -0.686171 23.1483 18571 -41.285 21.807 -52.9809 18660.3 GPRESSURE: 1141 -2407.68 27.3294 31.1009 50.5791 -2668.96 5.60866 66.3042 62.6696 -2761.82 ENERGY: 1141 206.1298 529.5761 1592.3528 19.2523 -252129.1490 24116.7986 47.7009 0.0000 0.0000 -225617.3385 0.0000 -225617.3385 -225617.3385 0.0000 18551.1380 -2612.8207 609237.9502 18551.1380 -2612.8207 PRESSURE: 1142 18445.8 0.317555 24.1936 39.2777 18634.9 -49.053 45.2247 -61.1066 18707 GPRESSURE: 1142 -2394.78 40.8608 60.0144 56.2443 -2623.63 -12.7631 93.3844 46.7722 -2734.88 ENERGY: 1142 428.2912 618.8533 1596.2799 25.1640 -252255.1989 24217.9247 48.5070 0.0000 0.0000 -225320.1788 0.0000 -225320.1788 -225320.1788 0.0000 18595.9204 -2584.4329 609237.9502 18595.9204 -2584.4329 LINE MINIMIZER BRACKET: DX 0.0024852 0.0024852 DU -8.88629 297.16 DUDX -65292.9 57989.2 180448 PRESSURE: 1143 18406.5 -20.9296 -12.258 14.518 18538.1 -37.7136 10.924 -49.2419 18636.7 GPRESSURE: 1143 -2417.91 19.8553 16.9508 46.99 -2693.41 13.3767 53.126 69.2081 -2775.81 ENERGY: 1143 162.8851 512.0482 1591.5664 18.0867 -252061.0401 24077.6465 47.4392 0.0000 0.0000 -225651.3680 0.0000 -225651.3680 -225651.3680 0.0000 18527.0993 -2629.0442 609237.9502 18527.0993 -2629.0442 LINE MINIMIZER BRACKET: DX 0.00131477 0.00117043 DU -42.9157 34.0294 DUDX -65292.9 -143.464 57989.2 PRESSURE: 1144 18408.2 -20.1516 -11.0923 15.4079 18541.5 -38.0557 12.0203 -49.5997 18639.2 GPRESSURE: 1144 -2416.75 20.6143 18.3808 47.3696 -2690.86 12.6376 54.4659 68.59 -2774.37 ENERGY: 1144 165.4141 513.0777 1591.6108 18.1571 -252068.1147 24081.3321 47.4619 0.0000 0.0000 -225651.0610 0.0000 -225651.0610 -225651.0610 0.0000 18529.5924 -2627.3297 609237.9502 18529.5924 -2627.3297 LINE MINIMIZER BRACKET: DX 0.00131477 0.000117043 DU -42.9157 0.306941 DUDX -65292.9 -143.464 5664.01 PRESSURE: 1145 18406.6 -20.8507 -12.1353 14.6079 18538.4 -37.7502 11.0393 -49.2812 18637 GPRESSURE: 1145 -2417.79 19.934 17.1012 47.0283 -2693.17 13.2988 53.2666 69.1427 -2775.69 ENERGY: 1145 163.1200 512.1441 1591.5705 18.0933 -252061.8061 24078.0139 47.4414 0.0000 0.0000 -225651.4229 0.0000 -225651.4229 -225651.4229 0.0000 18527.3393 -2628.8811 609237.9502 18527.3393 -2628.8811 LINE MINIMIZER BRACKET: DX 1.17043e-05 0.000105339 DU -0.0548899 0.361831 DUDX -143.464 437.439 5664.01 PRESSURE: 1146 18406.6 -20.8614 -12.1525 14.5971 18538.4 -37.7456 11.0245 -49.2753 18637 GPRESSURE: 1146 -2417.8 19.9241 17.0794 47.0227 -2693.19 13.3075 53.2487 69.1532 -2775.68 ENERGY: 1146 163.0963 512.1345 1591.5701 18.0926 -252061.6824 24077.9766 47.4412 0.0000 0.0000 -225651.3711 0.0000 -225651.3711 -225651.3711 0.0000 18527.3229 -2628.8898 609237.9502 18527.3229 -2628.8898 LINE MINIMIZER BRACKET: DX 1.17043e-06 0.000105339 DU -0.0517328 0.361831 DUDX 379.299 437.439 5664.01 PRESSURE: 1147 18406.6 -20.8507 -12.1352 14.6078 18538.4 -37.7503 11.0394 -49.2812 18637 GPRESSURE: 1147 -2417.79 19.934 17.1013 47.0283 -2693.17 13.2986 53.2667 69.1427 -2775.69 ENERGY: 1147 163.1200 512.1441 1591.5705 18.0933 -252061.8061 24078.0139 47.4414 0.0000 0.0000 -225651.4228 0.0000 -225651.4228 -225651.4228 0.0000 18527.3392 -2628.8812 609237.9502 18527.3392 -2628.8812 LINE MINIMIZER REDUCING GRADIENT FROM 65909 TO 65.909 PRESSURE: 1148 18455.3 -26.0524 -36.482 11.3281 18561.9 -45.6955 -14.9478 -57.3697 18673.9 GPRESSURE: 1148 -2381.09 9.60998 -8.09489 47.8447 -2696.65 0.0727817 16.2871 53.0376 -2762.17 ENERGY: 1148 194.1498 528.4409 1589.7113 18.9973 -252214.5592 24157.2846 47.6877 0.0000 0.0000 -225678.2875 0.0000 -225678.2875 -225678.2875 0.0000 18563.6609 -2613.3012 609237.9502 18563.6609 -2613.3012 PRESSURE: 1149 18492.6 -33.4732 -57.8331 5.83158 18582 -55.3981 -37.937 -67.2181 18706.6 GPRESSURE: 1149 -2354.92 -3.83718 -31.2297 45.5932 -2704.42 -15.979 -19.2552 33.9857 -2754.16 ENERGY: 1149 365.4408 598.2662 1592.8980 29.9166 -252344.6230 24257.8333 48.2007 0.0000 0.0000 -225452.0675 0.0000 -225452.0675 -225452.0675 0.0000 18593.7290 -2604.5002 609237.9502 18593.7290 -2604.5002 LINE MINIMIZER BRACKET: DX 0.00230951 0.00230951 DU -26.8647 226.22 DUDX -65909 42768.9 152473 PRESSURE: 1150 18437.6 -23.7322 -27.247 12.8921 18553 -42.4304 -5.06777 -54.0479 18660 GPRESSURE: 1150 -2394.19 14.0423 1.53868 47.8827 -2694.72 5.59593 30.6963 59.7348 -2766.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 165.2356 515.6178 1589.8177 17.4893 -252157.1189 24123.7097 47.5590 0.0000 0.0000 -225697.6897 0.0000 -225697.6897 -225697.6897 0.0000 18550.1997 -2618.5281 609237.9502 18550.1997 -2618.5281 LINE MINIMIZER BRACKET: DX 0.00140167 0.000907842 DU -46.2669 19.4021 DUDX -65909 -179.26 42768.9 PRESSURE: 1151 18439.4 -23.946 -28.2057 12.7546 18553.9 -42.7532 -6.09137 -54.376 18661.4 GPRESSURE: 1151 -2392.82 13.6246 0.543311 47.9032 -2694.87 5.05745 29.2359 59.0879 -2766.19 ENERGY: 1151 167.1506 516.5210 1589.7703 17.5718 -252163.0505 24126.9224 47.5700 0.0000 0.0000 -225697.5443 0.0000 -225697.5443 -225697.5443 0.0000 18551.5839 -2617.9600 609237.9502 18551.5839 -2617.9600 LINE MINIMIZER BRACKET: DX 0.00140167 9.07842e-05 DU -46.2669 0.14537 DUDX -65909 -179.26 4100.58 PRESSURE: 1152 18437.8 -23.7545 -27.352 12.8783 18553.1 -42.4656 -5.17999 -54.0851 18660.1 GPRESSURE: 1152 -2394.06 13.9997 1.42861 47.8858 -2694.73 5.54017 30.5359 59.6645 -2766.63 ENERGY: 1152 165.4174 515.7044 1589.8126 17.4969 -252157.7129 24124.0282 47.5601 0.0000 0.0000 -225697.6933 0.0000 -225697.6933 -225697.6933 0.0000 18550.3360 -2618.4723 609237.9502 18550.3360 -2618.4723 LINE MINIMIZER BRACKET: DX 9.07842e-06 8.17058e-05 DU -0.00357087 0.148941 DUDX -179.26 248.522 4100.58 PRESSURE: 1153 18437.7 -23.7501 -27.327 12.8817 18553.1 -42.4522 -5.15372 -54.0709 18660.1 GPRESSURE: 1153 -2394.09 14.0098 1.4557 47.885 -2694.73 5.55649 30.575 59.6872 -2766.63 ENERGY: 1153 165.3820 515.6876 1589.8136 17.4954 -252157.6092 24123.9664 47.5599 0.0000 0.0000 -225697.7042 0.0000 -225697.7042 -225697.7042 0.0000 18550.3090 -2618.4835 609237.9502 18550.3090 -2618.4835 LINE MINIMIZER BRACKET: DX 7.32088e-06 1.75754e-06 DU -0.0145327 0.0109618 DUDX -179.26 165.635 248.522 PRESSURE: 1154 18437.7 -23.7527 -27.3235 12.8796 18553.1 -42.4491 -5.15039 -54.069 18660.1 GPRESSURE: 1154 -2394.09 14.0078 1.45937 47.8782 -2694.72 5.56207 30.5821 59.6905 -2766.64 ENERGY: 1154 165.3673 515.6806 1589.8140 17.4948 -252157.5272 24123.9417 47.5598 0.0000 0.0000 -225697.6690 0.0000 -225697.6690 -225697.6690 0.0000 18550.3030 -2618.4824 609237.9502 18550.3030 -2618.4824 LINE MINIMIZER BRACKET: DX 7.32088e-07 1.75754e-06 DU -0.0352259 0.0109618 DUDX 131.196 165.635 248.522 PRESSURE: 1155 18437.7 -23.75 -27.3268 12.8817 18553.1 -42.4523 -5.15367 -54.0711 18660.1 GPRESSURE: 1155 -2394.09 14.0099 1.45584 47.8851 -2694.73 5.55646 30.575 59.687 -2766.63 ENERGY: 1155 165.3820 515.6876 1589.8136 17.4954 -252157.6092 24123.9664 47.5599 0.0000 0.0000 -225697.7043 0.0000 -225697.7043 -225697.7043 0.0000 18550.3090 -2618.4836 609237.9502 18550.3090 -2618.4836 LINE MINIMIZER REDUCING GRADIENT FROM 69814.7 TO 69.8147 PRESSURE: 1156 18475.6 -19.7955 -14.7071 17.8353 18593.7 -29.5977 5.91531 -41.4123 18698.9 GPRESSURE: 1156 -2364.86 19.0186 23.5248 63.6131 -2666.94 17.658 45.1057 67.991 -2733.78 ENERGY: 1156 182.8706 525.4676 1589.7601 20.2839 -252270.2056 24185.8356 47.6778 0.0000 0.0000 -225718.3100 0.0000 -225718.3100 -225718.3100 0.0000 18589.3800 -2588.5297 609237.9502 18589.3800 -2588.5297 PRESSURE: 1157 18503.3 -19.5422 -3.9149 19.0896 18626 -15.9297 15.1574 -27.9392 18732.2 GPRESSURE: 1157 -2344.85 20.5198 43.9945 75.7695 -2647.95 30.2389 57.9124 77.1099 -2706.2 ENERGY: 1157 326.7500 573.0974 1592.3439 27.8251 -252368.8105 24259.9610 47.9613 0.0000 0.0000 -225540.8719 0.0000 -225540.8719 -225540.8719 0.0000 18620.5140 -2566.3349 609237.9502 18620.5140 -2566.3349 LINE MINIMIZER BRACKET: DX 0.0017117 0.0017117 DU -20.6057 177.438 DUDX -69814.7 45749 161630 PRESSURE: 1158 18461.8 -20.9392 -19.4918 16.2952 18578.6 -34.7955 1.74511 -46.5309 18684.2 GPRESSURE: 1158 -2375.33 17.4426 14.9581 57.7837 -2676.87 12.8122 39.5598 64.6258 -2746.09 ENERGY: 1158 160.9255 517.0063 1589.4192 18.5788 -252227.2517 24159.9261 47.6113 0.0000 0.0000 -225733.7845 0.0000 -225733.7845 -225733.7845 0.0000 18574.8847 -2599.4296 609237.9502 18574.8847 -2599.4296 LINE MINIMIZER BRACKET: DX 0.00103414 0.000677562 DU -36.0803 15.4745 DUDX -69814.7 -58.2596 45749 LINE MINIMIZER REDUCING GRADIENT FROM 58791.3 TO 58.7913 PRESSURE: 1159 18486.5 -35.8782 -44.7434 2.33123 18578 -24.8552 -25.2054 -36.9977 18711.4 GPRESSURE: 1159 -2362.29 2.55292 -4.34722 44.3158 -2680.39 26.9005 18.1737 68.8697 -2731 ENERGY: 1159 197.7077 528.7996 1589.7638 18.9530 -252368.7809 24240.2809 47.8819 0.0000 0.0000 -225745.3940 0.0000 -225745.3940 -225745.3940 0.0000 18591.9384 -2591.2254 609237.9502 18591.9384 -2591.2254 PRESSURE: 1160 18495.6 -54.2472 -70.6309 -15.0658 18571.7 -16.5036 -52.792 -29.0524 18732.5 GPRESSURE: 1160 -2362.96 -15.0705 -26.0705 23.7983 -2692.31 39.2834 -6.53929 66.0078 -2720.14 TIMING: 1160 CPU: 3.80354, 0.00313807/step Wall: 3.80354, 0.00313807/step, 0.000732216 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 389.9459 605.9240 1592.9147 23.9836 -252489.0275 24339.3642 48.4411 0.0000 0.0000 -225488.4541 0.0000 -225488.4541 -225488.4541 0.0000 18599.9503 -2591.8007 609237.9502 18599.9503 -2591.8007 LINE MINIMIZER BRACKET: DX 0.00246584 0.00246584 DU -11.6095 256.94 DUDX -58791.3 49636.2 159181 PRESSURE: 1161 18477.2 -28.6183 -33.1544 9.1456 18579.1 -29.2096 -12.8404 -41.1679 18699.8 GPRESSURE: 1161 -2363.57 10.6491 4.31932 47.1913 -2678.05 21.1816 27.3705 62.0168 -2734.69 ENERGY: 1161 161.4161 515.4262 1589.2594 18.2052 -252306.7199 24201.4191 47.7225 0.0000 0.0000 -225773.2713 0.0000 -225773.2713 -225773.2713 0.0000 18585.3612 -2592.1067 609237.9502 18585.3612 -2592.1067 LINE MINIMIZER BRACKET: DX 0.00133973 0.0011261 DU -39.4868 27.8772 DUDX -58791.3 -79.8147 49636.2 PRESSURE: 1162 18478.3 -29.3122 -34.3065 8.49545 18579 -28.7621 -14.0715 -40.7384 18701.1 GPRESSURE: 1162 -2363.01 9.95255 3.43367 46.5666 -2678.25 21.8162 26.3893 62.1986 -2734.02 ENERGY: 1162 163.5753 516.1499 1589.2833 18.2363 -252313.1186 24205.1370 47.7358 0.0000 0.0000 -225773.0010 0.0000 -225773.0010 -225773.0010 0.0000 18586.1151 -2591.7616 609237.9502 18586.1151 -2591.7616 LINE MINIMIZER BRACKET: DX 0.00133973 0.00011261 DU -39.4868 0.270291 DUDX -58791.3 -79.8147 4875.27 PRESSURE: 1163 18477.3 -28.6927 -33.2611 9.07535 18579.1 -29.1648 -12.9544 -41.1247 18700 GPRESSURE: 1163 -2363.52 10.5768 4.23913 47.1207 -2678.08 21.2445 27.2838 62.0357 -2734.61 ENERGY: 1163 161.6172 515.4926 1589.2615 18.2078 -252307.3591 24201.7911 47.7238 0.0000 0.0000 -225773.2650 0.0000 -225773.2650 -225773.2650 0.0000 18585.4386 -2592.0712 609237.9502 18585.4386 -2592.0712 LINE MINIMIZER BRACKET: DX 0.00133973 1.1261e-05 DU -39.4868 0.0062356 DUDX -58791.3 -79.8147 415.651 PRESSURE: 1164 18477.2 -28.6152 -33.1581 9.14983 18579.1 -29.2032 -12.8444 -41.1606 18699.8 GPRESSURE: 1164 -2363.57 10.6553 4.31693 47.1948 -2678.06 21.1894 27.3702 62.0215 -2734.7 ENERGY: 1164 161.4360 515.4328 1589.2596 18.2054 -252306.8020 24201.4486 47.7227 0.0000 0.0000 -225773.2969 0.0000 -225773.2969 -225773.2969 0.0000 18585.3612 -2592.1105 609237.9502 18585.3612 -2592.1105 LINE MINIMIZER BRACKET: DX 1.1261e-06 1.01349e-05 DU -0.0256443 0.0318799 DUDX -79.8147 -30.3538 415.651 LINE MINIMIZER REDUCING GRADIENT FROM 61006.2 TO 61.0062 PRESSURE: 1165 18497.6 -11.3674 -35.0849 27.5558 18620.1 -29.3304 -15.6871 -41.6098 18716.9 GPRESSURE: 1165 -2352.63 25.5426 1.51064 68.2375 -2631.73 18.5776 22.2037 61.5337 -2731.31 ENERGY: 1165 184.9245 522.5543 1592.4173 20.0897 -252447.4276 24279.6122 47.9663 0.0000 0.0000 -225799.8633 0.0000 -225799.8633 -225799.8633 0.0000 18611.5440 -2571.8897 609237.9502 18611.5440 -2571.8897 PRESSURE: 1166 18506.7 3.97692 -37.9472 44.0639 18655.7 -29.8786 -19.4652 -42.479 18729.7 GPRESSURE: 1166 -2350.9 38.1049 -2.34571 87.1759 -2592.14 15.3991 15.3476 60.7298 -2733.08 ENERGY: 1166 335.6952 580.8109 1599.6786 31.0854 -252566.2604 24376.7356 48.5205 0.0000 0.0000 -225593.7343 0.0000 -225593.7343 -225593.7343 0.0000 18630.7103 -2558.7088 609237.9502 18630.7103 -2558.7088 LINE MINIMIZER BRACKET: DX 0.00233666 0.00233666 DU -26.5664 206.129 DUDX -61006.2 38428.2 138288 PRESSURE: 1167 18491.2 -17.8372 -34.2515 20.6394 18605 -29.2077 -14.4998 -41.3623 18710.8 GPRESSURE: 1167 -2355.64 20.0348 2.66645 60.3201 -2648.69 19.69 24.387 61.7972 -2731.92 ENERGY: 1167 160.8062 513.6691 1590.6120 18.2380 -252395.6647 24247.3652 47.8355 0.0000 0.0000 -225817.1387 0.0000 -225817.1387 -225817.1387 0.0000 18602.3392 -2578.7508 609237.9502 18602.3392 -2578.7508 LINE MINIMIZER BRACKET: DX 0.00143508 0.000901588 DU -43.8418 17.2754 DUDX -61006.2 -57.236 38428.2 LINE MINIMIZER REDUCING GRADIENT FROM 64396.4 TO 64.3964 PRESSURE: 1168 18528.1 -40.711 -27.96 -1.54171 18598.2 -19.7807 -8.82011 -32.2875 18775.2 GPRESSURE: 1168 -2337.57 -4.60855 7.81516 33.7715 -2675.93 25.128 31.0971 69.5015 -2675.94 ENERGY: 1168 192.4294 522.7429 1591.7044 18.7042 -252531.1716 24319.0886 47.9629 0.0000 0.0000 -225838.5391 0.0000 -225838.5391 -225838.5391 0.0000 18633.8440 -2563.1486 609237.9502 18633.8440 -2563.1486 PRESSURE: 1169 18558.3 -68.7284 -24.2663 -28.8638 18584.7 -9.57563 -5.73936 -22.4376 18831.9 GPRESSURE: 1169 -2325.93 -34.0308 10.3642 2.52174 -2710.98 30.4937 34.711 77.4547 -2625.94 ENERGY: 1169 355.4587 578.3846 1594.6123 22.3621 -252648.5678 24406.8216 48.2878 0.0000 0.0000 -225642.6408 0.0000 -225642.6408 -225642.6408 0.0000 18658.2865 -2554.2814 609237.9502 18658.2865 -2554.2814 LINE MINIMIZER BRACKET: DX 0.00200712 0.00200712 DU -21.4004 195.898 DUDX -64396.4 43261 152136 PRESSURE: 1170 18514.2 -30.9005 -30.1681 7.99075 18601.8 -23.6446 -10.7833 -36.0116 18750.3 GPRESSURE: 1170 -2343.93 5.87212 6.05277 45.0037 -2663.97 22.958 28.788 66.388 -2697.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 163.9344 513.5454 1591.0170 18.1237 -252478.9365 24288.5280 47.8881 0.0000 0.0000 -225855.9001 0.0000 -225855.9001 -225855.9001 0.0000 18622.1258 -2568.4985 609237.9502 18622.1258 -2568.4985 LINE MINIMIZER BRACKET: DX 0.00120199 0.000805126 DU -38.7613 17.3609 DUDX -64396.4 -99.2406 43261 PRESSURE: 1171 18515.7 -31.8413 -29.9285 7.07811 18601.5 -23.261 -10.5687 -35.6409 18752.9 GPRESSURE: 1171 -2343.24 4.86393 6.24473 43.9188 -2665.12 23.1768 29.0416 66.7008 -2695.38 ENERGY: 1171 165.8308 514.1276 1591.0712 18.1584 -252484.2829 24291.4751 47.8941 0.0000 0.0000 -225855.7257 0.0000 -225855.7257 -225855.7257 0.0000 18623.3504 -2567.9118 609237.9502 18623.3504 -2567.9118 LINE MINIMIZER BRACKET: DX 0.00120199 8.05126e-05 DU -38.7613 0.174342 DUDX -64396.4 -99.2406 4225.53 PRESSURE: 1172 18514.4 -30.9899 -30.1508 7.90463 18601.8 -23.6041 -10.7686 -35.9704 18750.6 GPRESSURE: 1172 -2343.85 5.77331 6.06316 44.8995 -2664.08 22.9817 28.8076 66.4254 -2697.36 ENERGY: 1172 164.1145 513.6002 1591.0222 18.1270 -252479.4395 24288.8279 47.8887 0.0000 0.0000 -225855.8590 0.0000 -225855.8590 -225855.8590 0.0000 18622.2575 -2568.4306 609237.9502 18622.2575 -2568.4306 LINE MINIMIZER BRACKET: DX 0.00120199 8.05126e-06 DU -38.7613 0.0410912 DUDX -64396.4 -99.2406 333.173 PRESSURE: 1173 18514.2 -30.9025 -30.1644 7.98919 18601.8 -23.6385 -10.7787 -36.005 18750.4 GPRESSURE: 1173 -2343.92 5.86856 6.0563 45.0002 -2663.99 22.9637 28.7964 66.3929 -2697.58 ENERGY: 1173 163.9523 513.5508 1591.0175 18.1240 -252479.0103 24288.5542 47.8881 0.0000 0.0000 -225855.9233 0.0000 -225855.9233 -225855.9233 0.0000 18622.1327 -2568.4978 609237.9502 18622.1327 -2568.4978 LINE MINIMIZER BRACKET: DX 8.05126e-07 7.24613e-06 DU -0.0232409 0.0643321 DUDX -99.2406 -56.0635 333.173 LINE MINIMIZER REDUCING GRADIENT FROM 66396.2 TO 66.3962 PRESSURE: 1174 18551.8 -34.4137 -30.0399 4.79736 18663.4 -17.5168 -11.297 -30.4916 18796.6 GPRESSURE: 1174 -2319.5 2.16911 -0.269959 41.6176 -2613.13 25.8005 23.1373 67.398 -2671.05 ENERGY: 1174 188.0355 521.7018 1591.1574 18.4404 -252609.8730 24360.6110 48.1390 0.0000 0.0000 -225881.7880 0.0000 -225881.7880 -225881.7880 0.0000 18670.5702 -2534.5575 609237.9502 18670.5702 -2534.5575 PRESSURE: 1175 18580.2 -39.6343 -31.8168 -0.103946 18720.5 -10.5255 -13.7167 -24.11 18840.9 GPRESSURE: 1175 -2303.41 -3.98948 -9.02668 35.7177 -2568.15 28.9052 14.5472 69.0803 -2647.46 ENERGY: 1175 331.8808 572.7144 1593.9382 23.9217 -252722.7112 24449.4025 48.5891 0.0000 0.0000 -225702.2645 0.0000 -225702.2645 -225702.2645 0.0000 18713.8429 -2506.3394 609237.9502 18713.8429 -2506.3394 LINE MINIMIZER BRACKET: DX 0.00192502 0.00192502 DU -25.8647 179.523 DUDX -66396.2 39578.2 146688 PRESSURE: 1176 18538.8 -32.893 -29.8813 6.1981 18641 -19.9094 -10.899 -32.6574 18779.6 GPRESSURE: 1176 -2327.58 3.83661 2.38048 43.1757 -2631.35 24.7021 25.6034 66.9507 -2680.47 ENERGY: 1176 165.0720 513.6156 1590.7453 17.7288 -252563.0962 24331.8759 48.0220 0.0000 0.0000 -225896.0366 0.0000 -225896.0366 -225896.0366 0.0000 18653.1421 -2546.4688 609237.9502 18653.1421 -2546.4688 LINE MINIMIZER BRACKET: DX 0.00120645 0.000718571 DU -40.1133 14.2486 DUDX -66396.2 -146.164 39578.2 PRESSURE: 1177 18540.2 -33.033 -29.8821 6.0701 18643.2 -19.6727 -10.9241 -32.4456 18781.3 GPRESSURE: 1177 -2326.71 3.68969 2.13486 43.0361 -2629.49 24.8118 25.3801 66.9928 -2679.51 ENERGY: 1177 166.6172 514.1518 1590.7687 17.7678 -252567.8807 24334.6403 48.0324 0.0000 0.0000 -225895.9025 0.0000 -225895.9025 -225895.9025 0.0000 18654.9170 -2545.2384 609237.9502 18654.9170 -2545.2384 LINE MINIMIZER BRACKET: DX 0.00120645 7.18571e-05 DU -40.1133 0.134062 DUDX -66396.2 -146.164 3815.59 PRESSURE: 1178 18539 -32.9044 -29.8778 6.18793 18641.2 -19.8802 -10.8984 -32.6293 18779.8 GPRESSURE: 1178 -2327.49 3.82588 2.35988 43.1647 -2631.16 24.718 25.5831 66.9609 -2680.38 ENERGY: 1178 165.2190 513.6665 1590.7475 17.7324 -252563.5667 24332.1498 48.0230 0.0000 0.0000 -225896.0284 0.0000 -225896.0284 -225896.0284 0.0000 18653.3214 -2546.3428 609237.9502 18653.3214 -2546.3428 LINE MINIMIZER BRACKET: DX 0.00120645 7.18571e-06 DU -40.1133 0.00815272 DUDX -66396.2 -146.164 249.928 PRESSURE: 1179 18538.9 -32.8909 -29.8818 6.20129 18641 -19.9081 -10.8987 -32.6566 18779.6 GPRESSURE: 1179 -2327.57 3.84008 2.37788 43.1821 -2631.33 24.7007 25.6005 66.9488 -2680.47 ENERGY: 1179 165.0867 513.6206 1590.7455 17.7291 -252563.1263 24331.8997 48.0221 0.0000 0.0000 -225896.0225 0.0000 -225896.0225 -225896.0225 0.0000 18653.1608 -2546.4557 609237.9502 18653.1608 -2546.4557 LINE MINIMIZER BRACKET: DX 0.00120645 7.18571e-07 DU -40.1133 0.0141165 DUDX -66396.2 -146.164 -106.443 PRESSURE: 1180 18538.8 -32.8927 -29.8815 6.19909 18641 -19.9089 -10.8991 -32.6576 18779.6 GPRESSURE: 1180 -2326.86 3.12591 0.714846 42.2694 -2632.44 25.2076 25.0355 67.0084 -2680.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 165.0720 513.6156 1590.7453 17.7288 -252563.0975 24331.8758 48.0220 0.0000 0.0000 -225896.0380 0.0000 -225896.0380 -225896.0380 0.0000 18653.1422 -2546.5123 609237.9502 18653.1422 -2546.5123 LINE MINIMIZER REDUCING GRADIENT FROM 61821.2 TO 61.8212 PRESSURE: 1181 18565 -32.6893 -40.8847 6.82039 18677.8 -18.1371 -22.585 -31.5566 18832.7 GPRESSURE: 1181 -2313.34 2.67011 -8.609 47.6021 -2605.05 18.8351 6.67566 62.6195 -2647.23 ENERGY: 1181 180.1469 523.7089 1591.2976 18.1483 -252687.3100 24402.7605 48.3853 0.0000 0.0000 -225922.8625 0.0000 -225922.8625 -225922.8625 0.0000 18691.8147 -2521.8756 609237.9502 18691.8147 -2521.8756 PRESSURE: 1182 18583.5 -34.1752 -52.2612 5.75344 18711.8 -18.1946 -34.642 -32.2841 18880.2 GPRESSURE: 1182 -2307.62 -0.0551301 -18.8956 50.8425 -2582.83 10.2134 -12.8633 56.2124 -2619.15 ENERGY: 1182 304.7759 577.3132 1594.2031 23.1234 -252793.8389 24489.2244 48.9590 0.0000 0.0000 -225756.2400 0.0000 -225756.2400 -225756.2400 0.0000 18725.1730 -2503.1999 609237.9502 18725.1730 -2503.1999 LINE MINIMIZER BRACKET: DX 0.00198536 0.00198536 DU -26.8246 166.623 DUDX -61821.2 35003.3 132753 PRESSURE: 1183 18556.5 -32.5663 -36.8723 6.79458 18664.9 -18.6253 -18.3246 -31.8021 18814.3 GPRESSURE: 1183 -2317.24 3.09401 -5.13421 45.9147 -2614.32 21.3623 13.4459 64.4333 -2658.44 ENERGY: 1183 162.0140 515.0724 1590.7934 17.4764 -252644.4629 24375.5160 48.2300 0.0000 0.0000 -225935.3607 0.0000 -225935.3607 -225935.3607 0.0000 18678.5508 -2529.9991 609237.9502 18678.5508 -2529.9991 LINE MINIMIZER BRACKET: DX 0.00126914 0.000716219 DU -39.3228 12.4982 DUDX -61821.2 -90.1467 35003.3 PRESSURE: 1184 18557.4 -32.5709 -37.2686 6.8036 18666.2 -18.5702 -18.7474 -31.7709 18816.2 GPRESSURE: 1184 -2316.8 3.06067 -5.4754 46.0889 -2613.35 21.1198 12.7756 64.2631 -2657.27 ENERGY: 1184 163.1832 515.6789 1590.8286 17.5171 -252648.8176 24378.1579 48.2443 0.0000 0.0000 -225935.2077 0.0000 -225935.2077 -225935.2077 0.0000 18679.9185 -2529.1414 609237.9502 18679.9185 -2529.1414 LINE MINIMIZER BRACKET: DX 0.00126914 7.16219e-05 DU -39.3228 0.153065 DUDX -61821.2 -90.1467 3410.11 PRESSURE: 1185 18556.6 -32.5679 -36.9208 6.79421 18665 -18.6127 -18.3761 -31.7915 18814.5 GPRESSURE: 1185 -2317.2 3.08725 -5.17851 45.9325 -2614.22 21.3501 13.3698 64.4218 -2658.32 ENERGY: 1185 162.1244 515.1305 1590.7967 17.4802 -252644.9001 24375.7791 48.2314 0.0000 0.0000 -225935.3577 0.0000 -225935.3577 -225935.3577 0.0000 18678.6883 -2529.9137 609237.9502 18678.6883 -2529.9137 LINE MINIMIZER BRACKET: DX 0.00126914 7.16219e-06 DU -39.3228 0.00303936 DUDX -61821.2 -90.1467 259.942 PRESSURE: 1186 18556.5 -32.5719 -36.8779 6.78906 18664.9 -18.6221 -18.3315 -31.7996 18814.3 GPRESSURE: 1186 -2317.24 3.08934 -5.14417 45.9105 -2614.31 21.3647 13.4361 64.4329 -2658.42 ENERGY: 1186 162.0249 515.0782 1590.7937 17.4768 -252644.5009 24375.5442 48.2301 0.0000 0.0000 -225935.3529 0.0000 -225935.3529 -225935.3529 0.0000 18678.5672 -2529.9886 609237.9502 18678.5672 -2529.9886 LINE MINIMIZER BRACKET: DX 0.00126914 7.16219e-07 DU -39.3228 0.00782287 DUDX -61821.2 -90.1467 -55.1981 PRESSURE: 1187 18556.5 -32.5661 -36.8725 6.79454 18664.9 -18.6256 -18.3246 -31.8023 18814.3 GPRESSURE: 1187 -2317.24 3.09419 -5.13452 45.9147 -2614.32 21.362 13.4459 64.433 -2658.44 ENERGY: 1187 162.0140 515.0724 1590.7934 17.4764 -252644.4634 24375.5160 48.2300 0.0000 0.0000 -225935.3613 0.0000 -225935.3613 -225935.3613 0.0000 18678.5510 -2529.9989 609237.9502 18678.5510 -2529.9989 LINE MINIMIZER REDUCING GRADIENT FROM 56714.7 TO 56.7147 PRESSURE: 1188 18591.6 -35.2405 -26.6003 4.72281 18696.9 -15.2402 -8.7743 -28.8626 18844.4 GPRESSURE: 1188 -2296.13 3.06558 7.31166 42.11 -2595.25 15.3243 35.7504 62.4624 -2640.33 ENERGY: 1188 175.9383 521.8864 1591.4697 18.5539 -252764.5369 24445.8080 48.4379 0.0000 0.0000 -225962.4428 0.0000 -225962.4428 -225962.4428 0.0000 18710.9732 -2510.5670 609237.9502 18710.9732 -2510.5670 PRESSURE: 1189 18619.4 -41.2947 -18.4787 -0.727144 18723.5 -9.67748 -1.37475 -23.7454 18872.2 GPRESSURE: 1189 -2282.26 -0.336546 16.6568 34.9088 -2583 10.0056 54.6759 61.3438 -2625.4 ENERGY: 1189 298.3082 566.0515 1594.7134 24.2719 -252867.1300 24530.1730 48.8608 0.0000 0.0000 -225804.7510 0.0000 -225804.7510 -225804.7510 0.0000 18738.3839 -2496.8856 609237.9502 18738.3839 -2496.8856 LINE MINIMIZER BRACKET: DX 0.00209605 0.00209605 DU -27.0815 157.692 DUDX -56714.7 31001.9 119720 PRESSURE: 1190 18580.1 -33.8842 -29.9852 5.86532 18686.2 -16.6937 -11.9064 -30.157 18834.1 GPRESSURE: 1190 -2302.62 3.49033 3.26164 43.8754 -2601.13 17.4084 28.2272 63.1024 -2646.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 158.6817 515.1711 1590.8985 17.6409 -252724.0846 24419.4880 48.3399 0.0000 0.0000 -225973.8644 0.0000 -225973.8644 -225973.8644 0.0000 18700.1524 -2516.6895 609237.9502 18700.1524 -2516.6895 LINE MINIMIZER BRACKET: DX 0.00135631 0.000739734 DU -38.5032 11.4216 DUDX -56714.7 -102.482 31001.9 PRESSURE: 1191 18581.3 -34.0063 -29.6303 5.76414 18687.3 -16.5575 -11.5752 -30.0378 18835.2 GPRESSURE: 1191 -2301.92 3.45877 3.68776 43.7149 -2600.49 17.1989 29 63.0363 -2645.72 ENERGY: 1191 159.7996 515.6294 1590.9403 17.7061 -252728.2365 24422.0462 48.3485 0.0000 0.0000 -225973.7664 0.0000 -225973.7664 -225973.7664 0.0000 18701.2616 -2516.0445 609237.9502 18701.2616 -2516.0445 LINE MINIMIZER BRACKET: DX 0.00135631 7.39734e-05 DU -38.5032 0.0979746 DUDX -56714.7 -102.482 2999.01 PRESSURE: 1192 18580.2 -33.8965 -29.9423 5.85593 18686.3 -16.6847 -11.8652 -30.1506 18834.2 GPRESSURE: 1192 -2302.55 3.4864 3.31303 43.8625 -2601.07 17.3776 28.3112 63.0905 -2646.27 ENERGY: 1192 158.7875 515.2148 1590.9025 17.6472 -252724.5224 24419.7395 48.3408 0.0000 0.0000 -225973.8902 0.0000 -225973.8902 -225973.8902 0.0000 18700.2567 -2516.6318 609237.9502 18700.2567 -2516.6318 LINE MINIMIZER BRACKET: DX 7.39734e-06 6.65761e-05 DU -0.0257864 0.123761 DUDX -102.482 207.618 2999.01 PRESSURE: 1193 18580.2 -33.8943 -29.9497 5.85756 18686.3 -16.6853 -11.8721 -30.1509 18834.2 GPRESSURE: 1193 -2302.56 3.48799 3.30325 43.8638 -2601.07 17.382 28.3018 63.0919 -2646.28 ENERGY: 1193 158.7768 515.2104 1590.9021 17.6465 -252724.4767 24419.7154 48.3407 0.0000 0.0000 -225973.8848 0.0000 -225973.8848 -225973.8848 0.0000 18700.2474 -2516.6360 609237.9502 18700.2474 -2516.6360 LINE MINIMIZER BRACKET: DX 7.39734e-07 6.65761e-05 DU -0.00545406 0.123761 DUDX 176.425 207.618 2999.01 PRESSURE: 1194 18580.2 -33.8963 -29.9422 5.85604 18686.3 -16.6846 -11.8652 -30.1507 18834.2 GPRESSURE: 1194 -2302.55 3.48653 3.31318 43.8626 -2601.07 17.3777 28.3111 63.0903 -2646.27 ENERGY: 1194 158.7875 515.2148 1590.9025 17.6472 -252724.5224 24419.7395 48.3408 0.0000 0.0000 -225973.8902 0.0000 -225973.8902 -225973.8902 0.0000 18700.2566 -2516.6319 609237.9502 18700.2566 -2516.6319 LINE MINIMIZER REDUCING GRADIENT FROM 58702.4 TO 58.7024 PRESSURE: 1195 18603.2 -30.1238 -26.4417 10.0794 18711.7 -4.46098 -9.63405 -18.2616 18867.3 GPRESSURE: 1195 -2293.36 7.90603 11.3561 45.9064 -2588.7 31.2803 36.6598 72.1357 -2630.08 ENERGY: 1195 183.6851 518.4432 1591.0782 17.7027 -252849.6022 24488.5303 48.6021 0.0000 0.0000 -226001.5606 0.0000 -226001.5606 -226001.5606 0.0000 18727.3867 -2504.0465 609237.9502 18727.3867 -2504.0465 PRESSURE: 1196 18619.2 -27.3958 -26.8887 13.2612 18733.6 7.16621 -11.3533 -6.96637 18896.3 GPRESSURE: 1196 -2290.59 11.3295 14.9136 47.075 -2579.4 43.7995 40.3527 79.7734 -2617.63 ENERGY: 1196 310.5756 561.1707 1593.5784 20.5964 -252956.8771 24571.0873 49.0336 0.0000 0.0000 -225850.8351 0.0000 -225850.8351 -225850.8351 0.0000 18749.6785 -2495.8735 609237.9502 18749.6785 -2495.8735 LINE MINIMIZER BRACKET: DX 0.00198202 0.00198202 DU -27.6704 150.725 DUDX -58702.4 30943.7 121485 PRESSURE: 1197 18596.1 -31.3085 -27.2178 8.73967 18703.4 -8.59696 -9.9732 -22.2805 18856.4 GPRESSURE: 1197 -2295.72 6.49435 9.08517 45.312 -2592.55 26.6589 34.2838 69.2081 -2635.17 ENERGY: 1197 163.5148 512.9071 1590.7396 17.3558 -252808.4836 24463.3734 48.4928 0.0000 0.0000 -226012.1000 0.0000 -226012.1000 -226012.1000 0.0000 18718.6411 -2507.8134 609237.9502 18718.6411 -2507.8134 LINE MINIMIZER BRACKET: DX 0.00129911 0.000682906 DU -38.2098 10.5394 DUDX -58702.4 -82.0595 30943.7 PRESSURE: 1198 18596.9 -31.195 -27.1268 8.8688 18704.2 -8.18593 -9.9261 -21.8804 18857.6 GPRESSURE: 1198 -2295.46 6.62974 9.32745 45.3633 -2592.14 27.1255 34.5349 69.5056 -2634.63 ENERGY: 1198 164.9848 513.2486 1590.7605 17.3751 -252812.6887 24465.8184 48.5029 0.0000 0.0000 -226011.9985 0.0000 -226011.9985 -226011.9985 0.0000 18719.5424 -2507.4109 609237.9502 18719.5424 -2507.4109 LINE MINIMIZER BRACKET: DX 0.00129911 6.82906e-05 DU -38.2098 0.10154 DUDX -58702.4 -82.0595 3012.91 PRESSURE: 1199 18596.2 -31.2972 -27.2028 8.75223 18703.5 -8.55829 -9.96302 -22.2419 18856.6 GPRESSURE: 1199 -2295.71 6.508 9.11523 45.3156 -2592.51 26.7049 34.3161 69.2395 -2635.1 ENERGY: 1199 163.6563 512.9391 1590.7416 17.3576 -252808.8935 24463.6150 48.4938 0.0000 0.0000 -226012.0901 0.0000 -226012.0901 -226012.0901 0.0000 18718.7313 -2507.7731 609237.9502 18718.7313 -2507.7731 LINE MINIMIZER BRACKET: DX 0.00129911 6.82906e-06 DU -38.2098 0.00989013 DUDX -58702.4 -82.0595 227.48 PRESSURE: 1200 18596.1 -31.3086 -27.2222 8.73926 18703.4 -8.5934 -9.97941 -22.278 18856.5 GPRESSURE: 1200 -2296.35 3.43298 5.43775 44.0782 -2594.17 25.0426 27.6656 67.5912 -2631.62 TIMING: 1200 CPU: 3.92875, 0.00313029/step Wall: 3.92875, 0.00313029/step, 0.00069562 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 163.5289 512.9103 1590.7398 17.3560 -252808.4966 24463.3968 48.4929 0.0000 0.0000 -226012.0719 0.0000 -226012.0719 -226012.0719 0.0000 18718.6514 -2507.3811 609237.9502 18718.6514 -2507.3811 LINE MINIMIZER BRACKET: DX 0.00129911 6.82906e-07 DU -38.2098 0.0281321 DUDX -58702.4 -82.0595 -51.189 PRESSURE: 1201 18596.1 -31.3077 -27.2175 8.73974 18703.4 -8.59687 -9.97348 -22.2812 18856.4 GPRESSURE: 1201 -2296.34 3.43405 5.44127 44.0812 -2594.18 25.0375 27.6689 67.5879 -2631.64 ENERGY: 1201 163.5148 512.9071 1590.7396 17.3558 -252808.4740 24463.3733 48.4928 0.0000 0.0000 -226012.0905 0.0000 -226012.0905 -226012.0905 0.0000 18718.6410 -2507.3859 609237.9502 18718.6410 -2507.3859 LINE MINIMIZER REDUCING GRADIENT FROM 68293.1 TO 68.2931 PRESSURE: 1202 18616.4 -25.6258 -30.5214 14.792 18751 -22.3921 -14.6599 -36.3435 18879.5 GPRESSURE: 1202 -2279.34 5.88407 5.78601 45.0629 -2548.24 4.03635 23.7168 50.2344 -2615.09 ENERGY: 1202 176.4941 520.6857 1590.5559 18.2391 -252927.2461 24530.4852 48.8366 0.0000 0.0000 -226041.9495 0.0000 -226041.9495 -226041.9495 0.0000 18748.9795 -2480.8915 609237.9502 18748.9795 -2480.8915 PRESSURE: 1203 18632.8 -23.7702 -36.6168 17.0191 18792.1 -33.9143 -22.1373 -48.1299 18899.2 GPRESSURE: 1203 -2265.69 4.36246 2.98695 42.2198 -2508.25 -15.5481 16.4297 34.5144 -2601.6 ENERGY: 1203 289.7048 563.7665 1592.9114 23.5195 -253027.5487 24611.2111 49.3322 0.0000 0.0000 -225897.1031 0.0000 -225897.1031 -225897.1031 0.0000 18774.6949 -2458.5140 609237.9502 18774.6949 -2458.5140 LINE MINIMIZER BRACKET: DX 0.00170812 0.00170812 DU -29.859 144.846 DUDX -68293.1 33636.8 136206 PRESSURE: 1204 18610.2 -27.0342 -29.136 13.2611 18736 -18.1343 -12.8189 -31.9961 18872.3 GPRESSURE: 1204 -2284.45 5.5598 6.02102 45.2078 -2562.64 10.7949 25.3886 55.7815 -2620.16 ENERGY: 1204 161.1701 514.1831 1590.3102 17.4538 -252890.1798 24506.9777 48.7067 0.0000 0.0000 -226051.3784 0.0000 -226051.3784 -226051.3784 0.0000 18739.5303 -2489.0841 609237.9502 18739.5303 -2489.0841 LINE MINIMIZER BRACKET: DX 0.00114612 0.000561997 DU -39.2878 9.42885 DUDX -68293.1 -91.5699 33636.8 PRESSURE: 1205 18610.9 -26.8769 -29.2548 13.4312 18737.6 -18.5641 -12.9842 -32.4362 18873 GPRESSURE: 1205 -2283.9 5.6088 6.02079 45.2113 -2561.16 10.1162 25.2458 55.2282 -2619.65 ENERGY: 1205 162.2138 514.6584 1590.3204 17.5106 -252893.9596 24509.2664 48.7190 0.0000 0.0000 -226051.2711 0.0000 -226051.2711 -226051.2711 0.0000 18740.5045 -2488.2363 609237.9502 18740.5045 -2488.2363 LINE MINIMIZER BRACKET: DX 0.00114612 5.61997e-05 DU -39.2878 0.107238 DUDX -68293.1 -91.5699 3273.29 PRESSURE: 1206 18610.3 -27.0221 -29.1377 13.2748 18736.2 -18.1763 -12.825 -32.0392 18872.4 GPRESSURE: 1206 -2284.4 5.55845 6.03289 45.2041 -2562.49 10.7271 25.3859 55.7308 -2620.11 ENERGY: 1206 161.2696 514.2289 1590.3111 17.4592 -252890.5691 24507.2076 48.7079 0.0000 0.0000 -226051.3849 0.0000 -226051.3849 -226051.3849 0.0000 18739.6287 -2488.9989 609237.9502 18739.6287 -2488.9989 LINE MINIMIZER BRACKET: DX 5.61997e-06 5.05798e-05 DU -0.00652583 0.113764 DUDX -91.5699 244.907 3273.29 PRESSURE: 1207 18610.3 -27.0237 -29.1384 13.2728 18736.2 -18.1724 -12.8255 -32.0352 18872.4 GPRESSURE: 1207 -2284.39 5.55957 6.03178 45.2023 -2562.5 10.7309 25.3847 55.735 -2620.11 ENERGY: 1207 161.2596 514.2243 1590.3110 17.4587 -252890.4899 24507.1872 48.7078 0.0000 0.0000 -226051.3414 0.0000 -226051.3414 -226051.3414 0.0000 18739.6273 -2488.9997 609237.9502 18739.6273 -2488.9997 LINE MINIMIZER BRACKET: DX 5.61997e-07 5.05798e-05 DU -0.0434639 0.113764 DUDX 211.247 244.907 3273.29 PRESSURE: 1208 18610.3 -27.0217 -29.1375 13.2748 18736.2 -18.1763 -12.825 -32.039 18872.4 GPRESSURE: 1208 -2284.4 5.55885 6.03311 45.2041 -2562.49 10.7271 25.3859 55.731 -2620.11 ENERGY: 1208 161.2696 514.2289 1590.3111 17.4592 -252890.5690 24507.2076 48.7079 0.0000 0.0000 -226051.3848 0.0000 -226051.3848 -226051.3848 0.0000 18739.6286 -2488.9990 609237.9502 18739.6286 -2488.9990 LINE MINIMIZER REDUCING GRADIENT FROM 56782.6 TO 56.7826 PRESSURE: 1209 18612.4 -31.7529 -29.95 9.21068 18751.6 -8.56627 -14.725 -22.5606 18909.6 GPRESSURE: 1209 -2296.69 -2.92626 1.7679 33.2381 -2548.6 24.5197 23.5508 73.203 -2579.19 ENERGY: 1209 184.8967 522.1929 1590.3868 19.3124 -253018.5407 24576.8665 48.9511 0.0000 0.0000 -226075.9343 0.0000 -226075.9343 -226075.9343 0.0000 18757.8725 -2474.8260 609237.9502 18757.8725 -2474.8260 PRESSURE: 1210 18607.3 -38.532 -30.0037 3.10039 18764.3 2.56622 -15.8625 -11.5601 18942.7 GPRESSURE: 1210 -2316.02 -13.7118 -2.75562 19.3603 -2538.12 39.7022 20.8772 92.1121 -2543.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 311.3204 572.7766 1593.0307 25.4681 -253126.8087 24661.6068 49.4012 0.0000 0.0000 -225913.2049 0.0000 -225913.2049 -225913.2049 0.0000 18771.4399 -2465.8700 609237.9502 18771.4399 -2465.8700 LINE MINIMIZER BRACKET: DX 0.00207562 0.00207562 DU -24.5495 162.729 DUDX -56782.6 33178.3 123497 PRESSURE: 1211 18612.5 -29.7479 -29.7548 10.9681 18746.3 -12.2896 -14.1291 -26.238 18896.5 GPRESSURE: 1211 -2291.25 0.503203 3.3924 37.9013 -2553.24 19.2448 24.3099 66.5724 -2593.57 ENERGY: 1211 164.1832 514.2808 1590.0139 18.1160 -252973.5790 24549.5445 48.8374 0.0000 0.0000 -226088.6032 0.0000 -226088.6032 -226088.6032 0.0000 18751.7532 -2479.3516 609237.9502 18751.7532 -2479.3516 LINE MINIMIZER BRACKET: DX 0.00131055 0.000765072 DU -37.2184 12.6689 DUDX -56782.6 -59.7316 33178.3 PRESSURE: 1212 18612.5 -29.9356 -29.7722 10.8059 18746.8 -11.9238 -14.1855 -25.874 18897.8 GPRESSURE: 1212 -2291.74 0.175617 3.24136 37.4488 -2552.76 19.7656 24.2468 67.2303 -2592.09 ENERGY: 1212 165.6239 514.8076 1590.0341 18.2090 -252978.1907 24552.1916 48.8476 0.0000 0.0000 -226088.4771 0.0000 -226088.4771 -226088.4771 0.0000 18752.3940 -2478.8645 609237.9502 18752.3940 -2478.8645 LINE MINIMIZER BRACKET: DX 0.00131055 7.65072e-05 DU -37.2184 0.126015 DUDX -56782.6 -59.7316 3258.63 PRESSURE: 1213 18612.5 -29.7627 -29.7503 10.9564 18746.4 -12.2575 -14.1283 -26.2044 18896.6 GPRESSURE: 1213 -2291.3 0.477561 3.3861 37.8594 -2553.19 19.2936 24.3111 66.6378 -2593.42 ENERGY: 1213 164.3210 514.3308 1590.0157 18.1251 -252974.0508 24549.8147 48.8384 0.0000 0.0000 -226088.6050 0.0000 -226088.6050 -226088.6050 0.0000 18751.8148 -2479.3044 609237.9502 18751.8148 -2479.3044 LINE MINIMIZER BRACKET: DX 7.65072e-06 6.88565e-05 DU -0.00182185 0.127836 DUDX -59.7316 272.526 3258.63 PRESSURE: 1214 18612.5 -29.7739 -29.7504 10.9451 18746.3 -12.264 -14.127 -26.211 18896.6 GPRESSURE: 1214 -2291.3 0.463629 3.38855 37.8595 -2553.21 19.2853 24.3103 66.6215 -2593.47 ENERGY: 1214 164.2841 514.3174 1590.0152 18.1227 -252973.9589 24549.7393 48.8382 0.0000 0.0000 -226088.6420 0.0000 -226088.6420 -226088.6420 0.0000 18751.7911 -2479.3248 609237.9502 18751.7911 -2479.3248 LINE MINIMIZER BRACKET: DX 5.6092e-06 2.04152e-06 DU -0.0388346 0.0370128 DUDX -59.7316 183.558 272.526 PRESSURE: 1215 18612.5 -29.7715 -29.7479 10.9469 18746.3 -12.268 -14.1235 -26.213 18896.5 GPRESSURE: 1215 -2291.3 0.46802 3.39054 37.8628 -2553.21 19.2793 24.3144 66.6175 -2593.49 ENERGY: 1215 164.2740 514.3137 1590.0151 18.1220 -252973.9436 24549.7159 48.8381 0.0000 0.0000 -226088.6649 0.0000 -226088.6649 -226088.6649 0.0000 18751.7822 -2479.3331 609237.9502 18751.7822 -2479.3331 LINE MINIMIZER BRACKET: DX 5.04828e-06 5.6092e-07 DU -0.0617431 0.0229085 DUDX -59.7316 159.011 183.558 PRESSURE: 1216 18612.5 -29.7668 -29.7474 10.9521 18746.3 -12.2683 -14.1233 -26.214 18896.5 GPRESSURE: 1216 -2291.29 0.474491 3.39231 37.869 -2553.21 19.2806 24.3139 66.613 -2593.48 ENERGY: 1216 164.2649 514.3104 1590.0150 18.1214 -252973.8691 24549.6990 48.8380 0.0000 0.0000 -226088.6204 0.0000 -226088.6204 -226088.6204 0.0000 18751.7857 -2479.3279 609237.9502 18751.7857 -2479.3279 LINE MINIMIZER BRACKET: DX 5.04828e-07 5.6092e-07 DU -0.0444493 0.0229085 DUDX 137.145 159.011 183.558 PRESSURE: 1217 18612.5 -29.7717 -29.7478 10.9468 18746.3 -12.2679 -14.1236 -26.2132 18896.5 GPRESSURE: 1217 -2291.3 0.467812 3.39067 37.8627 -2553.21 19.2793 24.3143 66.6173 -2593.49 ENERGY: 1217 164.2740 514.3137 1590.0151 18.1220 -252973.9435 24549.7158 48.8381 0.0000 0.0000 -226088.6648 0.0000 -226088.6648 -226088.6648 0.0000 18751.7821 -2479.3332 609237.9502 18751.7821 -2479.3332 LINE MINIMIZER REDUCING GRADIENT FROM 54032.5 TO 54.0325 PRESSURE: 1218 18667.9 -20.7136 -34.7494 20.9022 18783.1 0.76768 -19.5576 -13.3811 18908.8 GPRESSURE: 1218 -2241.35 9.03048 -8.5543 47.5361 -2526.05 37.6409 15.8537 80.628 -2592.58 ENERGY: 1218 181.1162 520.3504 1591.2976 18.2641 -253097.9540 24621.1793 49.0682 0.0000 0.0000 -226116.6782 0.0000 -226116.6782 -226116.6782 0.0000 18786.5995 -2453.3243 609237.9502 18786.5995 -2453.3243 PRESSURE: 1219 18717.6 -14.3217 -41.1618 28.1921 18816.9 14.5551 -26.4001 0.205648 18919.8 GPRESSURE: 1219 -2196.96 14.813 -23.674 54.4472 -2502.31 55.864 4.07435 94.4322 -2592.51 ENERGY: 1219 302.9556 565.5436 1595.2651 22.1898 -253200.1648 24709.4986 49.4781 0.0000 0.0000 -225955.2341 0.0000 -225955.2341 -225955.2341 0.0000 18818.1047 -2430.5962 609237.9502 18818.1047 -2430.5962 LINE MINIMIZER BRACKET: DX 0.00225754 0.00225754 DU -28.0134 161.444 DUDX -54032.5 29368.1 113833 PRESSURE: 1220 18649.1 -23.5974 -32.8326 17.703 18770.6 -3.87643 -17.4897 -17.9536 18904.7 GPRESSURE: 1220 -2261.87 0.978694 0.0827354 40.6109 -2536.76 26.8949 24.2836 69.8336 -2585.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 163.2440 513.7201 1590.5195 17.7820 -253056.7977 24594.2658 48.9668 0.0000 0.0000 -226128.2995 0.0000 -226128.2995 -226128.2995 0.0000 18774.7949 -2461.5379 609237.9502 18774.7949 -2461.5379 LINE MINIMIZER BRACKET: DX 0.00146404 0.000793495 DU -39.6347 11.6213 DUDX -54032.5 -117.781 29368.1 PRESSURE: 1221 18651 -23.3043 -33.0185 18.0275 18771.9 -3.41932 -17.6899 -17.5028 18905.1 GPRESSURE: 1221 -2260.14 1.25872 -0.356868 40.9217 -2535.83 27.5335 23.97 70.3205 -2585.94 ENERGY: 1221 164.4470 514.1605 1590.5817 17.8091 -253061.0057 24596.8741 48.9759 0.0000 0.0000 -226128.1574 0.0000 -226128.1574 -226128.1574 0.0000 18776.0067 -2460.6377 609237.9502 18776.0067 -2460.6377 LINE MINIMIZER BRACKET: DX 0.00146404 7.93495e-05 DU -39.6347 0.14205 DUDX -54032.5 -117.781 2820.47 PRESSURE: 1222 18649.3 -23.5602 -32.8535 17.7431 18770.7 -3.82523 -17.511 -17.9019 18904.7 GPRESSURE: 1222 -2261.68 1.01581 0.0368447 40.6499 -2536.67 26.9623 24.2492 69.8889 -2585.97 ENERGY: 1222 163.3585 513.7620 1590.5255 17.7845 -253057.2097 24594.5303 48.9677 0.0000 0.0000 -226128.2813 0.0000 -226128.2813 -226128.2813 0.0000 18774.9240 -2461.4416 609237.9502 18774.9240 -2461.4416 LINE MINIMIZER BRACKET: DX 0.00146404 7.93495e-06 DU -39.6347 0.0181899 DUDX -54032.5 -117.781 176.026 PRESSURE: 1223 18649.1 -23.601 -32.836 17.7004 18770.6 -3.86754 -17.4917 -17.9458 18904.7 GPRESSURE: 1223 -2261.86 0.976067 0.0758994 40.6075 -2536.75 26.9055 24.2813 69.8394 -2585.98 ENERGY: 1223 163.2554 513.7243 1590.5201 17.7822 -253056.8464 24594.2928 48.9669 0.0000 0.0000 -226128.3048 0.0000 -226128.3048 -226128.3048 0.0000 18774.8064 -2461.5303 609237.9502 18774.8064 -2461.5303 LINE MINIMIZER BRACKET: DX 7.93495e-07 7.14145e-06 DU -0.0052755 0.0234654 DUDX -117.781 -88.4547 176.026 PRESSURE: 1224 18649.2 -23.5882 -32.8438 17.7141 18770.6 -3.86162 -17.5017 -17.9399 18904.7 GPRESSURE: 1224 -2261.85 0.990812 0.0671964 40.6211 -2536.75 26.9138 24.2693 69.8472 -2585.97 ENERGY: 1224 163.2656 513.7280 1590.5206 17.7824 -253056.8875 24594.3166 48.9670 0.0000 0.0000 -226128.3072 0.0000 -226128.3072 -226128.3072 0.0000 18774.8178 -2461.5224 609237.9502 18774.8178 -2461.5224 LINE MINIMIZER BRACKET: DX 7.14145e-07 6.42731e-06 DU -0.00247767 0.025943 DUDX -88.4547 -61.9205 176.026 PRESSURE: 1225 18649.2 -23.5881 -32.8369 17.7137 18770.6 -3.85954 -17.4947 -17.9367 18904.7 GPRESSURE: 1225 -2261.83 0.98926 0.0726466 40.6238 -2536.74 26.9172 24.2754 69.8503 -2585.96 ENERGY: 1225 163.2749 513.7314 1590.5211 17.7826 -253056.9048 24594.3379 48.9670 0.0000 0.0000 -226128.2897 0.0000 -226128.2897 -226128.2897 0.0000 18774.8314 -2461.5117 609237.9502 18774.8314 -2461.5117 LINE MINIMIZER BRACKET: DX 7.14145e-07 6.42731e-07 DU -0.00247767 0.0175088 DUDX -88.4547 -61.9205 -38.1624 PRESSURE: 1226 18649.2 -23.5882 -32.8437 17.7141 18770.6 -3.86163 -17.5018 -17.9402 18904.7 GPRESSURE: 1226 -2261.85 0.990743 0.0673582 40.6211 -2536.75 26.9138 24.2692 69.8469 -2585.97 ENERGY: 1226 163.2656 513.7280 1590.5206 17.7824 -253056.8872 24594.3166 48.9670 0.0000 0.0000 -226128.3069 0.0000 -226128.3069 -226128.3069 0.0000 18774.8176 -2461.5226 609237.9502 18774.8176 -2461.5226 LINE MINIMIZER REDUCING GRADIENT FROM 67314.2 TO 67.3142 PRESSURE: 1227 18670.8 -25.5245 -13.8569 16.4111 18793.5 -10.0042 1.11767 -24.3482 18960.2 GPRESSURE: 1227 -2260.16 -5.04538 22.7057 35.81 -2537.97 13.4014 44.7828 57.7807 -2548.93 ENERGY: 1227 180.2161 525.5599 1592.4525 17.5960 -253179.6172 24665.4897 49.3236 0.0000 0.0000 -226148.9795 0.0000 -226148.9795 -226148.9795 0.0000 18808.1564 -2449.0202 609237.9502 18808.1564 -2449.0202 PRESSURE: 1228 18686.3 -31.1399 5.22484 11.4275 18812.4 -17.8722 19.8313 -32.4854 19013.2 GPRESSURE: 1228 -2263.74 -14.1778 43.8263 27.983 -2542.8 -2.29335 63.6656 43.4344 -2513.74 ENERGY: 1228 305.3375 582.1231 1596.3808 21.2582 -253281.3393 24753.5097 49.8482 0.0000 0.0000 -225972.8818 0.0000 -225972.8818 -225972.8818 0.0000 18837.2973 -2440.0913 609237.9502 18837.2973 -2440.0913 LINE MINIMIZER BRACKET: DX 0.00175858 0.00175858 DU -20.6726 176.098 DUDX -67314.2 43928.6 156289 PRESSURE: 1229 18663.1 -24.3293 -21.3484 17.3553 18785.1 -7.37197 -6.22983 -21.6114 18938.6 GPRESSURE: 1229 -2260.04 -2.26083 13.9672 38.0565 -2536.85 19.0306 36.895 62.8143 -2563.22 ENERGY: 1229 160.4986 515.5860 1591.4295 17.2213 -253133.5992 24635.5597 49.1629 0.0000 0.0000 -226164.1413 0.0000 -226164.1413 -226164.1413 0.0000 18795.6156 -2453.3666 609237.9502 18795.6156 -2453.3666 LINE MINIMIZER BRACKET: DX 0.00106491 0.000693664 DU -35.8344 15.1618 DUDX -67314.2 -118.093 43928.6 PRESSURE: 1230 18663.9 -24.421 -20.6022 17.2889 18785.9 -7.62117 -5.49737 -21.8728 18940.8 GPRESSURE: 1230 -2260.02 -2.51076 14.8543 37.8524 -2536.93 18.4871 37.6936 62.3219 -2561.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 161.7089 516.2676 1591.5172 17.2321 -253138.3709 24638.4334 49.1777 0.0000 0.0000 -226164.0339 0.0000 -226164.0339 -226164.0339 0.0000 18796.8907 -2452.9129 609237.9502 18796.8907 -2452.9129 LINE MINIMIZER BRACKET: DX 0.00106491 6.93664e-05 DU -35.8344 0.107358 DUDX -67314.2 -118.093 4274.86 PRESSURE: 1231 18663.2 -24.338 -21.2714 17.3493 18785.1 -7.38968 -6.15204 -21.6304 18938.9 GPRESSURE: 1231 -2260.05 -2.28719 14.0607 38.0359 -2536.86 18.9837 36.9784 62.7721 -2563.07 ENERGY: 1231 160.6120 515.6511 1591.4381 17.2221 -253134.0980 24635.8427 49.1643 0.0000 0.0000 -226164.1677 0.0000 -226164.1677 -226164.1677 0.0000 18795.7396 -2453.3258 609237.9502 18795.7396 -2453.3258 LINE MINIMIZER BRACKET: DX 6.93664e-06 6.24297e-05 DU -0.0264375 0.133796 DUDX -118.093 320.781 4274.86 PRESSURE: 1232 18663.2 -24.3328 -21.2823 17.3544 18785.1 -7.38995 -6.16444 -21.6293 18938.8 GPRESSURE: 1232 -2260.05 -2.28211 14.0475 38.0417 -2536.87 18.9867 36.967 62.7754 -2563.08 ENERGY: 1232 160.6006 515.6446 1591.4373 17.2220 -253134.0620 24635.8096 49.1642 0.0000 0.0000 -226164.1839 0.0000 -226164.1839 -226164.1839 0.0000 18795.7234 -2453.3334 609237.9502 18795.7234 -2453.3334 LINE MINIMIZER BRACKET: DX 6.24297e-06 6.93664e-07 DU -0.0426065 0.016169 DUDX -118.093 277.04 320.781 PRESSURE: 1233 18663.2 -24.3342 -21.2826 17.3526 18785.1 -7.39339 -6.1637 -21.6353 18938.8 GPRESSURE: 1233 -2260.06 -2.2831 14.0481 38.0424 -2536.87 18.9871 36.9686 62.7681 -2563.09 ENERGY: 1233 160.5903 515.6387 1591.4365 17.2219 -253134.0294 24635.7847 49.1640 0.0000 0.0000 -226164.1932 0.0000 -226164.1932 -226164.1932 0.0000 18795.7084 -2453.3401 609237.9502 18795.7084 -2453.3401 LINE MINIMIZER BRACKET: DX 5.61868e-06 6.24297e-07 DU -0.0519805 0.00937397 DUDX -118.093 237.57 277.04 PRESSURE: 1234 18663.2 -24.3314 -21.2901 17.3555 18785.1 -7.38738 -6.17199 -21.6287 18938.8 GPRESSURE: 1234 -2260.05 -2.27714 14.0391 38.0443 -2536.86 18.9945 36.9574 62.7784 -2563.11 ENERGY: 1234 160.5811 515.6334 1591.4358 17.2219 -253133.9690 24635.7614 49.1639 0.0000 0.0000 -226164.1716 0.0000 -226164.1716 -226164.1716 0.0000 18795.7013 -2453.3408 609237.9502 18795.7013 -2453.3408 LINE MINIMIZER BRACKET: DX 5.61868e-07 6.24297e-07 DU -0.0216362 0.00937397 DUDX 202.041 237.57 277.04 PRESSURE: 1235 18663.2 -24.3341 -21.2826 17.3527 18785.1 -7.3933 -6.16374 -21.6351 18938.8 GPRESSURE: 1235 -2260.06 -2.28304 14.0481 38.0426 -2536.87 18.9872 36.9685 62.7684 -2563.09 ENERGY: 1235 160.5903 515.6387 1591.4365 17.2219 -253134.0293 24635.7847 49.1640 0.0000 0.0000 -226164.1931 0.0000 -226164.1931 -226164.1931 0.0000 18795.7084 -2453.3402 609237.9502 18795.7084 -2453.3402 LINE MINIMIZER REDUCING GRADIENT FROM 53090.3 TO 53.0903 PRESSURE: 1236 18718.4 -22.4231 -17.4419 19.5294 18857.3 7.88274 -3.01365 -6.62091 18971.7 GPRESSURE: 1236 -2216.12 -1.35347 17.6315 36.9162 -2475.66 23.7901 32.6219 75.9987 -2546.32 ENERGY: 1236 178.6556 528.6299 1591.7052 17.1077 -253245.8873 24697.6782 49.4608 0.0000 0.0000 -226182.6500 0.0000 -226182.6500 -226182.6500 0.0000 18849.1128 -2412.7004 609237.9502 18849.1128 -2412.7004 PRESSURE: 1237 18768.4 -22.9978 -13.7665 19.222 18925.6 23.2108 -0.0287221 8.44165 18998 GPRESSURE: 1237 -2177.79 -3.08687 19.6374 33.0216 -2420.42 28.0087 26.6868 88.5773 -2535.8 ENERGY: 1237 300.7688 582.8461 1594.1226 21.1962 -253338.5081 24773.3972 49.9403 0.0000 0.0000 -226016.2370 0.0000 -226016.2370 -226016.2370 0.0000 18897.3136 -2378.0032 609237.9502 18897.3136 -2378.0032 LINE MINIMIZER BRACKET: DX 0.00207285 0.00207285 DU -18.4569 166.413 DUDX -53090.3 35490.6 125170 PRESSURE: 1238 18697 -22.8989 -18.9537 18.9479 18828.9 1.7737 -4.24868 -12.6264 18959.4 GPRESSURE: 1238 -2232.93 -1.37864 16.3902 37.7071 -2499.36 21.9663 34.5681 70.7931 -2552.22 ENERGY: 1238 159.0254 518.4129 1591.3144 16.6581 -253203.3726 24671.3769 49.3202 0.0000 0.0000 -226197.2648 0.0000 -226197.2648 -226197.2648 0.0000 18828.4344 -2428.1681 609237.9502 18828.4344 -2428.1681 LINE MINIMIZER BRACKET: DX 0.0012443 0.000828553 DU -33.0716 14.6148 DUDX -53090.3 -85.3645 35490.6 PRESSURE: 1239 18699.2 -22.8375 -18.794 19.0208 18831.8 2.37864 -4.118 -12.0321 18960.6 GPRESSURE: 1239 -2231.21 -1.35681 16.539 37.646 -2496.97 22.1478 34.3917 71.3125 -2551.59 ENERGY: 1239 160.2417 519.1328 1591.3372 16.6731 -253207.8212 24673.9077 49.3330 0.0000 0.0000 -226197.1957 0.0000 -226197.1957 -226197.1957 0.0000 18830.5299 -2426.5883 609237.9502 18830.5299 -2426.5883 LINE MINIMIZER BRACKET: DX 0.0012443 8.28553e-05 DU -33.0716 0.0690292 DUDX -53090.3 -85.3645 3460.94 PRESSURE: 1240 18697.2 -22.9026 -18.9397 18.9453 18829.2 1.83716 -4.23837 -12.5621 18959.5 GPRESSURE: 1240 -2232.13 -3.31195 18.0985 38.0822 -2500.42 20.9058 35.304 70.9894 -2550.65 TIMING: 1240 CPU: 4.05374, 0.00312466/step Wall: 4.05374, 0.00312466/step, 0.000659651 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 159.1396 518.4818 1591.3165 16.6593 -253203.8576 24671.6342 49.3215 0.0000 0.0000 -226197.3046 0.0000 -226197.3046 -226197.3046 0.0000 18828.6407 -2427.7335 609237.9502 18828.6407 -2427.7335 LINE MINIMIZER BRACKET: DX 8.28553e-06 7.45698e-05 DU -0.039871 0.1089 DUDX -85.3645 269.361 3460.94 PRESSURE: 1241 18697.2 -22.9066 -18.9373 18.9411 18829.2 1.82682 -4.23522 -12.5725 18959.5 GPRESSURE: 1241 -2232.16 -3.31366 18.101 38.0791 -2500.45 20.9 35.3102 70.9792 -2550.66 ENERGY: 1241 159.1281 518.4749 1591.3163 16.6592 -253203.8378 24671.6053 49.3214 0.0000 0.0000 -226197.3327 0.0000 -226197.3327 -226197.3327 0.0000 18828.6156 -2427.7555 609237.9502 18828.6156 -2427.7555 LINE MINIMIZER BRACKET: DX 7.45698e-06 8.28553e-07 DU -0.0678939 0.0280229 DUDX -85.3645 233.757 269.361 PRESSURE: 1242 18697.2 -22.9076 -18.9349 18.9389 18829.1 1.82442 -4.23256 -12.5741 18959.5 GPRESSURE: 1242 -2232.17 -3.31527 18.1053 38.0787 -2500.46 20.9015 35.3126 70.9773 -2550.66 ENERGY: 1242 159.1177 518.4687 1591.3161 16.6591 -253203.7430 24671.5831 49.3213 0.0000 0.0000 -226197.2771 0.0000 -226197.2771 -226197.2771 0.0000 18828.6052 -2427.7603 609237.9502 18828.6052 -2427.7603 LINE MINIMIZER BRACKET: DX 7.45698e-07 8.28553e-07 DU -0.0555395 0.0280229 DUDX 201.924 233.757 269.361 PRESSURE: 1243 18697.2 -22.9066 -18.9372 18.941 18829.2 1.827 -4.23528 -12.5727 18959.5 GPRESSURE: 1243 -2232.16 -3.31362 18.1012 38.0791 -2500.45 20.9002 35.3101 70.979 -2550.66 ENERGY: 1243 159.1281 518.4749 1591.3163 16.6592 -253203.8376 24671.6053 49.3214 0.0000 0.0000 -226197.3324 0.0000 -226197.3324 -226197.3324 0.0000 18828.6154 -2427.7557 609237.9502 18828.6154 -2427.7557 LINE MINIMIZER REDUCING GRADIENT FROM 52103.9 TO 52.1039 PRESSURE: 1244 18714.1 -23.6327 -26.0221 18.2638 18857.6 0.783914 -12.3857 -13.9211 18990.6 GPRESSURE: 1244 -2233.58 2.30852 10.8147 43.5413 -2485.91 13.6216 21.6192 62.2618 -2524.6 ENERGY: 1244 177.1115 520.5939 1590.9694 17.4027 -253316.3140 24730.7663 49.4638 0.0000 0.0000 -226230.0063 0.0000 -226230.0063 -226230.0063 0.0000 18854.1165 -2414.6959 609237.9502 18854.1165 -2414.6959 PRESSURE: 1245 18727.3 -26.275 -31.5307 15.6707 18883.2 -1.10471 -18.9612 -16.1141 19019.3 GPRESSURE: 1245 -2237.47 6.54116 4.12868 47.4575 -2473.72 5.04797 8.75154 52.1943 -2500.4 ENERGY: 1245 266.8647 555.7935 1593.1253 22.0669 -253411.2134 24802.7555 49.7546 0.0000 0.0000 -226120.8529 0.0000 -226120.8529 -226120.8529 0.0000 18876.6091 -2403.8651 609237.9502 18876.6091 -2403.8651 LINE MINIMIZER BRACKET: DX 0.00197228 0.00197228 DU -32.6739 109.153 DUDX -52103.9 19134.7 91735.2 PRESSURE: 1246 18710 -23.2428 -24.2723 18.6417 18850.3 1.13638 -10.3507 -13.4872 18982.5 GPRESSURE: 1246 -2232.88 0.947774 12.7091 42.2246 -2489.54 15.7073 25.2225 64.7376 -2531.35 ENERGY: 1246 165.2462 516.7828 1590.8308 16.8196 -253287.8576 24713.7298 49.4111 0.0000 0.0000 -226235.0372 0.0000 -226235.0372 -226235.0372 0.0000 18847.6129 -2417.9244 609237.9502 18847.6129 -2417.9244 LINE MINIMIZER BRACKET: DX 0.00144374 0.000528536 DU -37.7048 5.03082 DUDX -52103.9 -124.086 19134.7 PRESSURE: 1247 18710.4 -23.2681 -24.4601 18.6165 18851 1.10311 -10.5664 -13.5283 18983.3 GPRESSURE: 1247 -2232.96 1.09671 12.5118 42.3645 -2489.18 15.5024 24.8533 64.4959 -2530.68 ENERGY: 1247 166.2005 517.0561 1590.8366 16.8652 -253290.8027 24715.3897 49.4159 0.0000 0.0000 -226235.0386 0.0000 -226235.0386 -226235.0386 0.0000 18848.2613 -2417.6062 609237.9502 18848.2613 -2417.6062 LINE MINIMIZER BRACKET: DX 5.28536e-05 0.000475683 DU -0.00143355 5.03226 DUDX -124.086 1795.36 19134.7 LINE MINIMIZER REDUCING GRADIENT FROM 64915.9 TO 64.9159 PRESSURE: 1248 18752.6 -17.9741 -22.3498 23.7577 18878.7 0.912726 -9.2702 -14.0862 19003 GPRESSURE: 1248 -2192.75 8.20727 13.1341 48.0488 -2465.22 13.642 32.6454 59.2712 -2512.71 ENERGY: 1248 165.3398 521.3148 1591.5626 17.6565 -253384.8672 24768.6786 49.6393 0.0000 0.0000 -226270.6755 0.0000 -226270.6755 -226270.6755 0.0000 18878.1121 -2390.2285 609237.9502 18878.1121 -2390.2285 PRESSURE: 1249 18792.1 -14.6391 -19.884 26.9423 18905.4 0.301202 -7.62188 -15.0642 19022.2 GPRESSURE: 1249 -2154.15 13.8717 13.7191 52.261 -2441.85 11.3738 40.4835 53.5463 -2494.4 ENERGY: 1249 227.3580 551.1215 1593.4332 19.9870 -253462.4323 24833.4303 49.9623 0.0000 0.0000 -226187.1399 0.0000 -226187.1399 -226187.1399 0.0000 18906.5688 -2363.4651 609237.9502 18906.5688 -2363.4651 LINE MINIMIZER BRACKET: DX 0.00145752 0.00145752 DU -35.6369 83.5357 DUDX -64915.9 16196.2 98727 PRESSURE: 1250 18744.4 -18.8719 -22.79 22.8907 18873.3 0.989987 -9.54933 -13.9356 18999.2 GPRESSURE: 1250 -2200.62 6.92002 13.025 47.0261 -2469.92 14.0595 31.104 60.361 -2516.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 160.5097 518.4107 1591.3263 17.3765 -253367.4662 24757.1905 49.5869 0.0000 0.0000 -226273.0656 0.0000 -226273.0656 -226273.0656 0.0000 18872.2969 -2395.6109 609237.9502 18872.2969 -2395.6109 LINE MINIMIZER BRACKET: DX 0.00116713 0.000290383 DU -38.0269 2.39 DUDX -64915.9 -92.1443 16196.2 PRESSURE: 1251 18745.3 -18.7817 -22.7367 22.9789 18873.8 0.979221 -9.51371 -13.9522 18999.6 GPRESSURE: 1251 -2199.83 7.05112 13.0447 47.1248 -2469.45 14.016 31.2624 60.2523 -2515.92 ENERGY: 1251 160.8804 518.6542 1591.3480 17.4018 -253369.2065 24758.3212 49.5919 0.0000 0.0000 -226273.0090 0.0000 -226273.0090 -226273.0090 0.0000 18872.8861 -2395.0661 609237.9502 18872.8861 -2395.0661 LINE MINIMIZER BRACKET: DX 0.00116713 2.90383e-05 DU -38.0269 0.0565739 DUDX -64915.9 -92.1443 1532.33 PRESSURE: 1252 18744.5 -18.8617 -22.7867 22.9017 18873.3 0.982408 -9.54751 -13.9439 18999.2 GPRESSURE: 1252 -2200.53 6.93547 13.0255 47.036 -2469.87 14.0486 31.1133 60.3433 -2516.25 ENERGY: 1252 160.5457 518.4346 1591.3285 17.3790 -253367.6272 24757.3105 49.5874 0.0000 0.0000 -226273.0416 0.0000 -226273.0416 -226273.0416 0.0000 18872.3629 -2395.5499 609237.9502 18872.3629 -2395.5499 LINE MINIMIZER BRACKET: DX 0.00116713 2.90383e-06 DU -38.0269 0.023946 DUDX -64915.9 -92.1443 70.2379 PRESSURE: 1253 18744.4 -18.8641 -22.7804 22.8992 18873.3 0.988483 -9.54058 -13.9371 18999.2 GPRESSURE: 1253 -2200.62 6.92838 13.0354 47.0353 -2469.92 14.0573 31.1119 60.3577 -2516.28 ENERGY: 1253 160.5133 518.4131 1591.3265 17.3768 -253367.4733 24757.1997 49.5869 0.0000 0.0000 -226273.0570 0.0000 -226273.0570 -226273.0570 0.0000 18872.3018 -2395.6064 609237.9502 18872.3018 -2395.6064 LINE MINIMIZER BRACKET: DX 0.00116713 2.90383e-07 DU -38.0269 0.00857651 DUDX -64915.9 -92.1443 -75.7535 PRESSURE: 1254 18744.4 -18.8719 -22.7898 22.8907 18873.3 0.989912 -9.54937 -13.9358 18999.2 GPRESSURE: 1254 -2200.62 6.92008 13.0252 47.026 -2469.92 14.0595 31.1039 60.3609 -2516.29 ENERGY: 1254 160.5097 518.4107 1591.3263 17.3765 -253367.4655 24757.1904 49.5869 0.0000 0.0000 -226273.0650 0.0000 -226273.0650 -226273.0650 0.0000 18872.2972 -2395.6106 609237.9502 18872.2972 -2395.6106 LINE MINIMIZER REDUCING GRADIENT FROM 53885.3 TO 53.8853 PRESSURE: 1255 18731.5 -33.9766 -23.8187 7.60156 18884.9 -4.4493 -10.8173 -19.7436 19012.9 GPRESSURE: 1255 -2224.46 -12.463 7.76449 28.915 -2462.54 12.3027 31.7743 57.3848 -2511.9 ENERGY: 1255 172.6107 524.3413 1591.8775 17.4324 -253458.3866 24808.5169 49.8631 0.0000 0.0000 -226293.7447 0.0000 -226293.7447 -226293.7447 0.0000 18876.4571 -2399.6329 609237.9502 18876.4571 -2399.6329 PRESSURE: 1256 18712.4 -51.9211 -23.7234 -10.5241 18894.4 -10.6343 -10.964 -26.2962 19022.5 GPRESSURE: 1256 -2254.57 -33.8436 2.6065 8.88762 -2458.07 9.3459 32.5746 53.0459 -2511.66 ENERGY: 1256 269.9714 560.0425 1593.8497 20.6155 -253534.2438 24870.4945 50.2753 0.0000 0.0000 -226168.9950 0.0000 -226168.9950 -226168.9950 0.0000 18876.4531 -2408.0993 609237.9502 18876.4531 -2408.0993 LINE MINIMIZER BRACKET: DX 0.00172479 0.00172479 DU -20.6797 124.75 DUDX -53885.3 30035.7 114792 PRESSURE: 1257 18736.9 -28.2555 -23.5632 13.3893 18881 -2.40903 -10.4767 -17.5706 19008.5 GPRESSURE: 1257 -2215.17 -5.29001 9.63948 35.6055 -2464.78 13.0756 31.5256 58.6126 -2512.96 ENERGY: 1257 158.4807 518.8117 1591.4975 17.0606 -253427.5575 24789.0167 49.7488 0.0000 0.0000 -226302.9414 0.0000 -226302.9414 -226302.9414 0.0000 18875.4859 -2397.6332 609237.9502 18875.4859 -2397.6332 LINE MINIMIZER BRACKET: DX 0.00110843 0.000616357 DU -29.8765 9.19672 DUDX -53885.3 -75.0966 30035.7 PRESSURE: 1258 18736.4 -28.8083 -23.5884 12.8288 18881.4 -2.6189 -10.5098 -17.7941 19009 GPRESSURE: 1258 -2216.06 -5.99331 9.45723 34.9542 -2464.53 12.9972 31.557 58.4866 -2512.82 ENERGY: 1258 159.4030 519.1926 1591.5269 17.0800 -253430.7402 24790.9157 49.7594 0.0000 0.0000 -226302.8625 0.0000 -226302.8625 -226302.8625 0.0000 18875.6115 -2397.8030 609237.9502 18875.6115 -2397.8030 LINE MINIMIZER BRACKET: DX 0.00110843 6.16357e-05 DU -29.8765 0.0789307 DUDX -53885.3 -75.0966 2929.24 PRESSURE: 1259 18736.9 -28.3152 -23.5583 13.3297 18881 -2.44096 -10.4727 -17.6055 19008.6 GPRESSURE: 1259 -2215.26 -5.36518 9.62888 35.5404 -2464.76 13.0581 31.5365 58.5853 -2512.95 ENERGY: 1259 158.5680 518.8481 1591.5004 17.0624 -253427.9322 24789.2110 49.7499 0.0000 0.0000 -226302.9924 0.0000 -226302.9924 -226302.9924 0.0000 18875.4909 -2397.6574 609237.9502 18875.4909 -2397.6574 LINE MINIMIZER BRACKET: DX 6.16357e-06 5.54722e-05 DU -0.0510149 0.129946 DUDX -75.0966 225.257 2929.24 PRESSURE: 1260 18736.9 -28.3045 -23.5567 13.3397 18881 -2.43359 -10.4703 -17.5981 19008.6 GPRESSURE: 1260 -2213.09 -5.26418 8.4343 34.3478 -2466.22 10.5283 30.6595 54.6984 -2514.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 158.5593 518.8444 1591.5001 17.0622 -253427.9017 24789.1941 49.7497 0.0000 0.0000 -226302.9919 0.0000 -226302.9919 -226302.9919 0.0000 18875.4887 -2397.8202 609237.9502 18875.4887 -2397.8202 LINE MINIMIZER BRACKET: DX 6.16357e-07 5.54722e-05 DU -0.000568727 0.129946 DUDX 195.233 225.257 2929.24 PRESSURE: 1261 18736.9 -28.3144 -23.5586 13.3296 18881 -2.44112 -10.4724 -17.6056 19008.6 GPRESSURE: 1261 -2213.1 -5.27634 8.43027 34.3392 -2466.2 10.5224 30.66 54.6944 -2514.16 ENERGY: 1261 158.5680 518.8481 1591.5004 17.0624 -253427.9263 24789.2111 49.7499 0.0000 0.0000 -226302.9864 0.0000 -226302.9864 -226302.9864 0.0000 18875.4908 -2397.8211 609237.9502 18875.4908 -2397.8211 LINE MINIMIZER REDUCING GRADIENT FROM 51169.3 TO 51.1693 PRESSURE: 1262 18781.9 -16.8358 -27.5062 24.7113 18882.8 0.198684 -14.7126 -15.2547 19026.9 GPRESSURE: 1262 -2171.23 9.41622 8.23544 48.6711 -2471.52 17.3481 21.8661 54.6556 -2502.83 ENERGY: 1262 167.3919 516.1071 1592.0320 18.0132 -253517.7248 24835.3645 49.9407 0.0000 0.0000 -226338.8753 0.0000 -226338.8753 -226338.8753 0.0000 18897.1751 -2381.8608 609237.9502 18897.1751 -2381.8608 PRESSURE: 1263 18824.4 -6.61912 -29.6245 34.8339 18883.3 4.19186 -17.1219 -11.555 19043.1 GPRESSURE: 1263 -2131.73 22.6978 8.69542 61.4515 -2478.18 24.703 13.7519 54.782 -2492.65 ENERGY: 1263 228.7528 536.6101 1594.8345 22.5931 -253592.7635 24891.3842 50.2707 0.0000 0.0000 -226268.3180 0.0000 -226268.3180 -226268.3180 0.0000 18916.9421 -2367.5222 609237.9502 18916.9421 -2367.5222 LINE MINIMIZER BRACKET: DX 0.00173547 0.00173547 DU -35.8889 70.5573 DUDX -51169.3 9920.31 71635.1 PRESSURE: 1264 18774.8 -18.6132 -26.9895 22.949 18882.6 -0.315022 -14.1486 -15.7217 19024 GPRESSURE: 1264 -2177.84 7.12431 8.20857 46.4424 -2470.54 16.218 23.2572 54.6658 -2504.56 ENERGY: 1264 162.3934 514.9612 1591.7929 17.6085 -253504.1428 24827.2451 49.9003 0.0000 0.0000 -226340.2414 0.0000 -226340.2414 -226340.2414 0.0000 18893.8095 -2384.3128 609237.9502 18893.8095 -2384.3128 LINE MINIMIZER BRACKET: DX 0.00145415 0.000281313 DU -37.255 1.36609 DUDX -51169.3 -53.1967 9920.31 PRESSURE: 1265 18775.5 -18.4425 -27.0442 23.1174 18882.6 -0.267839 -14.2084 -15.6781 19024.3 GPRESSURE: 1265 -2177.18 7.34864 8.20831 46.6564 -2470.64 16.3268 23.121 54.6604 -2504.38 ENERGY: 1265 162.8308 515.0473 1591.8143 17.6446 -253505.5380 24828.0467 49.9042 0.0000 0.0000 -226340.2501 0.0000 -226340.2501 -226340.2501 0.0000 18894.1481 -2384.0658 609237.9502 18894.1481 -2384.0658 LINE MINIMIZER BRACKET: DX 2.81313e-05 0.000253182 DU -0.00875203 1.37484 DUDX -53.1967 940.958 9920.31 PRESSURE: 1266 18775.2 -18.5022 -27.0225 23.0597 18882.6 -0.292346 -14.1838 -15.7021 19024.2 GPRESSURE: 1266 -2177.43 7.26659 8.20926 46.5812 -2470.6 16.2807 23.171 54.6553 -2504.47 ENERGY: 1266 162.6648 515.0142 1591.8062 17.6309 -253505.0384 24827.7417 49.9027 0.0000 0.0000 -226340.2779 0.0000 -226340.2779 -226340.2779 0.0000 18894.0132 -2384.1662 609237.9502 18894.0132 -2384.1662 LINE MINIMIZER BRACKET: DX 1.75607e-05 1.05706e-05 DU -0.0365002 0.0277481 DUDX -53.1967 567.618 940.958 PRESSURE: 1267 18775.2 -18.512 -27.0171 23.0494 18882.6 -0.293702 -14.1766 -15.7027 19024.2 GPRESSURE: 1267 -2177.49 7.25757 8.20955 46.5693 -2470.6 16.2757 23.1877 54.6589 -2504.48 ENERGY: 1267 162.6355 515.0084 1591.8047 17.6285 -253504.9925 24827.6866 49.9024 0.0000 0.0000 -226340.3264 0.0000 -226340.3264 -226340.3264 0.0000 18893.9833 -2384.1896 609237.9502 18893.9833 -2384.1896 LINE MINIMIZER BRACKET: DX 1.56772e-05 1.88346e-06 DU -0.0849638 0.0484636 DUDX -53.1967 500.649 567.618 PRESSURE: 1268 18775.1 -18.5285 -27.0136 23.0335 18882.6 -0.289241 -14.1746 -15.6979 19024.2 GPRESSURE: 1268 -2177.52 7.23493 8.21142 46.5504 -2470.6 16.2763 23.196 54.6652 -2504.47 ENERGY: 1268 162.6111 515.0036 1591.8036 17.6265 -253504.8779 24827.6480 49.9022 0.0000 0.0000 -226340.2830 0.0000 -226340.2830 -226340.2830 0.0000 18893.9712 -2384.1968 609237.9502 18893.9712 -2384.1968 LINE MINIMIZER BRACKET: DX 1.56772e-06 1.88346e-06 DU -0.0434025 0.0484636 DUDX 445.207 500.649 567.618 PRESSURE: 1269 18775.2 -18.5121 -27.0169 23.0494 18882.6 -0.29363 -14.1766 -15.7028 19024.2 GPRESSURE: 1269 -2177.49 7.25748 8.20972 46.5693 -2470.6 16.2758 23.1877 54.6587 -2504.48 ENERGY: 1269 162.6355 515.0084 1591.8047 17.6285 -253504.9925 24827.6866 49.9024 0.0000 0.0000 -226340.3263 0.0000 -226340.3263 -226340.3263 0.0000 18893.9832 -2384.1898 609237.9502 18893.9832 -2384.1898 LINE MINIMIZER REDUCING GRADIENT FROM 54258.1 TO 54.2581 PRESSURE: 1270 18770.8 -23.2706 -22.2339 18.2196 18911.4 0.257405 -9.81395 -15.3269 19039.1 GPRESSURE: 1270 -2194.83 2.46942 17.2803 39.8464 -2445.58 18.0935 30.2964 53.9821 -2494.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 170.8227 518.0404 1592.4273 19.1095 -253596.2159 24872.4186 50.1248 0.0000 0.0000 -226373.2726 0.0000 -226373.2726 -226373.2726 0.0000 18907.0744 -2378.2152 609237.9502 18907.0744 -2378.2152 PRESSURE: 1271 18763.5 -27.9381 -16.5037 13.4814 18939.6 -0.158449 -4.50218 -15.9174 19051.4 GPRESSURE: 1271 -2214.25 -2.22936 27.1049 33.1972 -2421.2 19.4174 38.1673 52.5847 -2485.72 ENERGY: 1271 233.8451 545.6008 1594.8476 23.1011 -253672.4643 24926.5841 50.4651 0.0000 0.0000 -226298.0205 0.0000 -226298.0205 -226298.0205 0.0000 18918.1607 -2373.7222 609237.9502 18918.1607 -2373.7222 LINE MINIMIZER BRACKET: DX 0.00159735 0.00159735 DU -32.9462 75.2521 DUDX -54258.1 13153.3 81201.2 PRESSURE: 1272 18771.9 -22.3423 -23.2393 19.1619 18905.8 0.226494 -10.7371 -15.3224 19036.4 GPRESSURE: 1272 -2191.25 3.41463 15.4477 41.1584 -2450.38 17.7824 28.8571 54.1796 -2496.08 ENERGY: 1272 164.9066 515.5273 1592.1646 18.6305 -253579.5926 24863.0093 50.0723 0.0000 0.0000 -226375.2820 0.0000 -226375.2820 -226375.2820 0.0000 18904.7046 -2379.2362 609237.9502 18904.7046 -2379.2362 LINE MINIMIZER BRACKET: DX 0.00128635 0.000311001 DU -34.9557 2.00945 DUDX -54258.1 -41.4349 13153.3 LINE MINIMIZER REDUCING GRADIENT FROM 53412.2 TO 53.4122 PRESSURE: 1273 18813 -9.51499 -33.3924 32.0819 18940.7 6.82841 -21.1098 -8.81354 19071.1 GPRESSURE: 1273 -2153.27 16.7109 2.90052 55.2856 -2425.85 23.6625 19.0869 60.4677 -2469.94 ENERGY: 1273 172.4023 524.2893 1593.4291 18.5541 -253662.0281 24903.0092 50.3308 0.0000 0.0000 -226400.0134 0.0000 -226400.0134 -226400.0134 0.0000 18941.6034 -2349.6858 609237.9502 18941.6034 -2349.6858 PRESSURE: 1274 18850.9 2.55074 -42.1875 44.2408 18973.8 12.7536 -30.1235 -2.98073 19101 GPRESSURE: 1274 -2117.8 29.2875 -9.03614 68.6894 -2403.3 28.4297 9.64967 65.4798 -2447.93 ENERGY: 1274 249.3531 560.3158 1596.3426 20.9993 -253728.9298 24952.4713 50.7097 0.0000 0.0000 -226298.7380 0.0000 -226298.7380 -226298.7380 0.0000 18975.2341 -2323.0138 609237.9502 18975.2341 -2323.0138 LINE MINIMIZER BRACKET: DX 0.00163648 0.00163648 DU -24.7313 101.275 DUDX -53412.2 23292.6 100636 PRESSURE: 1275 18800.9 -13.3211 -30.4558 28.2477 18930.4 4.89738 -18.1069 -10.717 19061.1 GPRESSURE: 1275 -2164.49 12.767 6.64533 51.0857 -2433.05 21.9947 22.0064 58.6891 -2477.4 ENERGY: 1275 162.7950 518.7384 1592.8563 18.3153 -253638.6593 24889.9310 50.2397 0.0000 0.0000 -226405.7836 0.0000 -226405.7836 -226405.7836 0.0000 18930.7826 -2358.3133 609237.9502 18930.7826 -2358.3133 LINE MINIMIZER BRACKET: DX 0.00114022 0.00049626 DU -30.5016 5.77028 DUDX -53412.2 -56.4013 23292.6 PRESSURE: 1276 18802.1 -12.9299 -30.7635 28.6412 18931.4 5.09632 -18.4205 -10.52 19062.1 GPRESSURE: 1276 -2163.36 13.1738 6.25892 51.5159 -2432.3 22.1728 21.7024 58.8762 -2476.64 ENERGY: 1276 163.4681 519.1791 1592.9065 18.3288 -253641.0619 24891.1986 50.2483 0.0000 0.0000 -226405.7325 0.0000 -226405.7325 -226405.7325 0.0000 18931.8771 -2357.4374 609237.9502 18931.8771 -2357.4374 LINE MINIMIZER BRACKET: DX 0.00114022 4.9626e-05 DU -30.5016 0.0511927 DUDX -53412.2 -56.4013 2274.3 PRESSURE: 1277 18801 -13.2843 -30.4943 28.2833 18930.5 4.9215 -18.1458 -10.6928 19061.2 GPRESSURE: 1277 -2164.38 12.8079 6.59543 51.1223 -2432.98 22.0184 21.9695 58.7123 -2477.32 ENERGY: 1277 162.8594 518.7813 1592.8613 18.3166 -253638.9077 24890.0528 50.2406 0.0000 0.0000 -226405.7957 0.0000 -226405.7957 -226405.7957 0.0000 18930.8880 -2358.2286 609237.9502 18930.8880 -2358.2286 LINE MINIMIZER BRACKET: DX 4.9626e-06 4.46634e-05 DU -0.0120744 0.0632671 DUDX -56.4013 176.77 2274.3 PRESSURE: 1278 18801 -13.2858 -30.4836 28.282 18930.5 4.91939 -18.1355 -10.6951 19061.2 GPRESSURE: 1278 -2164.39 12.8043 6.60804 51.1227 -2432.99 22.0166 21.9825 58.7091 -2477.33 ENERGY: 1278 162.8530 518.7770 1592.8608 18.3165 -253638.8778 24890.0399 50.2405 0.0000 0.0000 -226405.7902 0.0000 -226405.7902 -226405.7902 0.0000 18930.8780 -2358.2368 609237.9502 18930.8780 -2358.2368 LINE MINIMIZER BRACKET: DX 4.9626e-07 4.46634e-05 DU -0.00552581 0.0632671 DUDX 153.505 176.77 2274.3 PRESSURE: 1279 18801 -13.2845 -30.4944 28.2834 18930.5 4.92168 -18.1458 -10.6928 19061.2 GPRESSURE: 1279 -2164.38 12.8078 6.59526 51.1225 -2432.98 22.0186 21.9695 58.7123 -2477.32 ENERGY: 1279 162.8594 518.7813 1592.8613 18.3166 -253638.9077 24890.0528 50.2406 0.0000 0.0000 -226405.7958 0.0000 -226405.7958 -226405.7958 0.0000 18930.8881 -2358.2286 609237.9502 18930.8881 -2358.2286 LINE MINIMIZER REDUCING GRADIENT FROM 50012.2 TO 50.0122 PRESSURE: 1280 18826.7 -20.7981 -34.233 21.106 18950.8 6.13194 -21.7453 -9.66183 19081.4 GPRESSURE: 1280 -2153.4 3.1039 7.99974 41.8358 -2430.41 31.654 18.2661 60.6143 -2461.29 TIMING: 1280 CPU: 4.17905, 0.00313282/step Wall: 4.17905, 0.00313282/step, 0.000626564 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 172.7029 521.7378 1593.6454 17.7928 -253723.9954 24933.2475 50.4434 0.0000 0.0000 -226434.4256 0.0000 -226434.4256 -226434.4256 0.0000 18952.9820 -2348.3634 609237.9502 18952.9820 -2348.3634 PRESSURE: 1281 18847.8 -28.1339 -37.2013 14.1066 18970.6 8.13173 -24.5754 -7.84236 19099.4 GPRESSURE: 1281 -2142.85 -6.75375 3.03304 32.752 -2428.61 32.2188 16.1795 56.3228 -2454.05 ENERGY: 1281 242.5252 552.1421 1596.2811 21.4646 -253792.3199 24986.6435 50.7800 0.0000 0.0000 -226342.4834 0.0000 -226342.4834 -226342.4834 0.0000 18972.5927 -2341.8359 609237.9502 18972.5927 -2341.8359 LINE MINIMIZER BRACKET: DX 0.00176987 0.00176987 DU -28.6298 91.9422 DUDX -50012.2 17776.3 86167 PRESSURE: 1282 18820.4 -18.865 -33.3244 22.9518 18945.5 5.72953 -20.8731 -10.0175 19076.4 GPRESSURE: 1282 -2156.68 5.74706 9.38532 44.2959 -2430.92 31.6441 18.8739 61.8663 -2463.37 ENERGY: 1282 164.3223 518.3075 1593.2497 17.5268 -253703.3873 24921.0105 50.3773 0.0000 0.0000 -226438.5933 0.0000 -226438.5933 -226438.5933 0.0000 18947.4521 -2350.3252 609237.9502 18947.4521 -2350.3252 LINE MINIMIZER BRACKET: DX 0.00130655 0.000463321 DU -32.7975 4.16772 DUDX -50012.2 -51.1181 17776.3 PRESSURE: 1283 18821.1 -19.0522 -33.4216 22.7719 18946 5.77199 -20.9669 -9.98179 19076.9 GPRESSURE: 1283 -2156.33 5.4944 9.24159 44.0515 -2430.88 31.6462 18.8097 61.7421 -2463.15 ENERGY: 1283 164.9751 518.5644 1593.2834 17.5404 -253705.4959 24922.1918 50.3835 0.0000 0.0000 -226438.5573 0.0000 -226438.5573 -226438.5573 0.0000 18948.0111 -2350.1232 609237.9502 18948.0111 -2350.1232 LINE MINIMIZER BRACKET: DX 0.00130655 4.63321e-05 DU -32.7975 0.0360491 DUDX -50012.2 -51.1181 1728.24 PRESSURE: 1284 18820.5 -18.8742 -33.3295 22.9435 18945.6 5.733 -20.8776 -10.0138 19076.4 GPRESSURE: 1284 -2156.64 5.73512 9.37331 44.2791 -2430.93 31.6435 18.8758 61.8519 -2463.34 ENERGY: 1284 164.3857 518.3323 1593.2530 17.5280 -253703.5729 24921.1201 50.3779 0.0000 0.0000 -226438.5758 0.0000 -226438.5758 -226438.5758 0.0000 18947.5079 -2350.3031 609237.9502 18947.5079 -2350.3031 LINE MINIMIZER BRACKET: DX 0.00130655 4.63321e-06 DU -32.7975 0.017485 DUDX -50012.2 -51.1181 127.16 PRESSURE: 1285 18820.5 -18.8585 -33.3213 22.9573 18945.5 5.7293 -20.8703 -10.0183 19076.4 GPRESSURE: 1285 -2156.67 5.75631 9.38869 44.2994 -2430.92 31.6435 18.8772 61.8623 -2463.37 ENERGY: 1285 164.3286 518.3099 1593.2500 17.5269 -253703.3835 24921.0192 50.3774 0.0000 0.0000 -226438.5715 0.0000 -226438.5715 -226438.5715 0.0000 18947.4595 -2350.3203 609237.9502 18947.4595 -2350.3203 LINE MINIMIZER BRACKET: DX 0.00130655 4.63321e-07 DU -32.7975 0.0218351 DUDX -50012.2 -51.1181 -33.3705 PRESSURE: 1286 18820.4 -18.8653 -33.3244 22.9518 18945.5 5.7293 -20.8732 -10.0174 19076.4 GPRESSURE: 1286 -2156.68 5.74682 9.38534 44.2958 -2430.92 31.6438 18.8738 61.8664 -2463.37 ENERGY: 1286 164.3223 518.3075 1593.2497 17.5268 -253703.3885 24921.0105 50.3773 0.0000 0.0000 -226438.5945 0.0000 -226438.5945 -226438.5945 0.0000 18947.4521 -2350.3253 609237.9502 18947.4521 -2350.3253 LINE MINIMIZER REDUCING GRADIENT FROM 53136.5 TO 53.1365 PRESSURE: 1287 18837.2 -20.774 -47.1088 21.6984 18966.1 14.0426 -34.7055 -2.04349 19097.8 GPRESSURE: 1287 -2153.53 3.9248 -2.71096 40.3892 -2412.81 35.3679 3.36873 64.7671 -2449.88 ENERGY: 1287 167.9609 521.5955 1592.6189 17.6856 -253787.1176 24965.3654 50.5710 0.0000 0.0000 -226471.3204 0.0000 -226471.3204 -226471.3204 0.0000 18967.0042 -2338.7414 609237.9502 18967.0042 -2338.7414 PRESSURE: 1288 18851.3 -23.3865 -60.342 19.7441 18988.4 23.0813 -47.9849 6.65859 19116.3 GPRESSURE: 1288 -2152.1 2.2373 -15 36.5803 -2393.58 39.555 -12.6148 67.7721 -2438.39 ENERGY: 1288 228.2465 553.3265 1594.1772 20.2428 -253852.0862 25021.2254 50.9005 0.0000 0.0000 -226383.9673 0.0000 -226383.9673 -226383.9673 0.0000 18985.3556 -2328.0241 609237.9502 18985.3556 -2328.0241 LINE MINIMIZER BRACKET: DX 0.00173591 0.00173591 DU -32.726 87.3531 DUDX -53136.5 15559 85231.7 PRESSURE: 1289 18833.7 -20.2763 -44.0476 22.0477 18961.3 12.0932 -31.6333 -3.91551 19093.2 GPRESSURE: 1289 -2154.04 4.34905 0.0378421 41.2856 -2417 34.4849 6.91593 64.1062 -2452.73 ENERGY: 1289 162.1962 518.3391 1592.5665 17.4384 -253769.8047 24954.3816 50.5153 0.0000 0.0000 -226474.3676 0.0000 -226474.3676 -226474.3676 0.0000 18962.7177 -2341.2542 609237.9502 18962.7177 -2341.2542 LINE MINIMIZER BRACKET: DX 0.00134346 0.000392443 DU -35.7731 3.04719 DUDX -53136.5 -89.562 15559 PRESSURE: 1290 18834 -20.3179 -44.3628 22.0207 18961.8 12.2807 -31.9496 -3.73521 19093.7 GPRESSURE: 1290 -2153.98 4.31453 -0.240751 41.2033 -2416.58 34.5638 6.55409 64.1702 -2452.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 162.6422 518.5970 1592.5667 17.4576 -253771.5682 24955.4536 50.5206 0.0000 0.0000 -226474.3307 0.0000 -226474.3307 -226474.3307 0.0000 18963.1515 -2340.9982 609237.9502 18963.1515 -2340.9982 LINE MINIMIZER BRACKET: DX 0.00134346 3.92443e-05 DU -35.7731 0.0369714 DUDX -53136.5 -89.562 1470.18 PRESSURE: 1291 18833.7 -20.2793 -44.0719 22.0444 18961.3 12.1099 -31.6594 -3.89851 19093.3 GPRESSURE: 1291 -2154.05 4.34685 0.0186252 41.2755 -2416.95 34.4897 6.88432 64.1124 -2452.7 ENERGY: 1291 162.2395 518.3642 1592.5665 17.4402 -253769.9860 24954.4831 50.5158 0.0000 0.0000 -226474.3766 0.0000 -226474.3766 -226474.3766 0.0000 18962.7578 -2341.2311 609237.9502 18962.7578 -2341.2311 LINE MINIMIZER BRACKET: DX 3.92443e-06 3.53198e-05 DU -0.00901802 0.0459894 DUDX -89.562 66.2652 1470.18 PRESSURE: 1292 18833.7 -20.2787 -44.0689 22.045 18961.3 12.1054 -31.6552 -3.90247 19093.3 GPRESSURE: 1292 -2154.05 4.34739 0.0213271 41.2775 -2416.94 34.4879 6.88811 64.1102 -2452.7 ENERGY: 1292 162.2351 518.3617 1592.5665 17.4400 -253769.9553 24954.4746 50.5158 0.0000 0.0000 -226474.3616 0.0000 -226474.3616 -226474.3616 0.0000 18962.7569 -2341.2300 609237.9502 18962.7569 -2341.2300 LINE MINIMIZER BRACKET: DX 3.92443e-07 3.53198e-05 DU -0.0150416 0.0459894 DUDX 50.6139 66.2652 1470.18 PRESSURE: 1293 18833.7 -20.2792 -44.0722 22.0444 18961.3 12.1099 -31.6594 -3.89858 19093.3 GPRESSURE: 1293 -2154.05 4.34694 0.0183852 41.2754 -2416.95 34.4897 6.88431 64.1123 -2452.7 ENERGY: 1293 162.2395 518.3642 1592.5665 17.4402 -253769.9860 24954.4831 50.5158 0.0000 0.0000 -226474.3766 0.0000 -226474.3766 -226474.3766 0.0000 18962.7576 -2341.2313 609237.9502 18962.7576 -2341.2313 LINE MINIMIZER REDUCING GRADIENT FROM 51892.3 TO 51.8923 PRESSURE: 1294 18831.1 -25.3179 -35.909 17.9445 18994.4 9.8516 -23.7212 -6.54839 19112.4 GPRESSURE: 1294 -2168.68 -0.833132 12.2007 36.5527 -2381.62 22.6693 11.4947 65.0729 -2441.06 ENERGY: 1294 174.0534 525.0737 1592.9284 18.9216 -253858.1409 25001.6253 50.7576 0.0000 0.0000 -226494.7809 0.0000 -226494.7809 -226494.7809 0.0000 18979.3014 -2330.4520 609237.9502 18979.3014 -2330.4520 PRESSURE: 1295 18823.3 -28.7204 -27.8287 15.4814 19027.9 9.60981 -15.8678 -7.18122 19127.9 GPRESSURE: 1295 -2187.58 -4.53764 23.9906 33.2714 -2346.51 12.4033 15.5861 67.1739 -2431.92 ENERGY: 1295 269.6993 561.1149 1596.4092 24.7390 -253924.7237 25062.6747 51.1686 0.0000 0.0000 -226358.9181 0.0000 -226358.9181 -226358.9181 0.0000 18993.0464 -2322.0007 609237.9502 18993.0464 -2322.0007 LINE MINIMIZER BRACKET: DX 0.00189529 0.00189529 DU -20.4042 135.863 DUDX -51892.3 30451.2 113005 PRESSURE: 1296 18832.7 -23.64 -38.929 19.277 18982.2 10.4439 -26.6589 -5.8111 19105.8 GPRESSURE: 1296 -2162.74 0.915994 7.7274 38.15 -2394.55 26.8634 9.86111 64.5739 -2445.02 ENERGY: 1296 159.8985 519.1578 1592.3548 17.8695 -253828.0783 24982.6867 50.6486 0.0000 0.0000 -226505.4624 0.0000 -226505.4624 -226505.4624 0.0000 18973.5668 -2334.1017 609237.9502 18973.5668 -2334.1017 LINE MINIMIZER BRACKET: DX 0.00119517 0.000700124 DU -31.0858 10.6816 DUDX -51892.3 -35.5337 30451.2 LINE MINIMIZER REDUCING GRADIENT FROM 49956 TO 49.956 PRESSURE: 1297 18886.8 -13.9167 -54.8608 29.8095 19003.6 18.8266 -42.9123 2.29208 19123 GPRESSURE: 1297 -2109.48 14.4301 -12.8987 50.8191 -2378.53 31.6477 -14.2171 78.3349 -2439.79 ENERGY: 1297 184.5640 524.8599 1594.0943 19.9897 -253929.6255 25034.7760 50.8580 0.0000 0.0000 -226520.4838 0.0000 -226520.4838 -226520.4838 0.0000 19004.4951 -2309.2674 609237.9502 19004.4951 -2309.2674 PRESSURE: 1298 18935.7 -0.879673 -70.0555 43.66 19025.2 27.8911 -58.4318 11.0764 19136.4 GPRESSURE: 1298 -2060.36 32.3971 -33.0038 67.6546 -2362.27 37.1716 -37.9957 92.8129 -2438.56 ENERGY: 1298 304.8374 572.6317 1598.4427 26.7537 -254004.7044 25103.7356 51.2743 0.0000 0.0000 -226347.0291 0.0000 -226347.0291 -226347.0291 0.0000 19032.4473 -2287.0613 609237.9502 19032.4473 -2287.0613 LINE MINIMIZER BRACKET: DX 0.00217119 0.00217119 DU -15.0213 173.455 DUDX -49956 36258.9 123637 PRESSURE: 1299 18864.8 -18.3816 -48.2823 25.0038 18994.7 15.2077 -36.198 -1.21003 19116.3 GPRESSURE: 1299 -2131.27 8.215 -4.26438 44.9936 -2385.2 29.5501 -4.11086 72.4438 -2441.42 ENERGY: 1299 162.5783 517.3124 1593.0310 18.5333 -253890.1978 25010.9885 50.7448 0.0000 0.0000 -226537.0094 0.0000 -226537.0094 -226537.0094 0.0000 18991.9308 -2319.2961 609237.9502 18991.9308 -2319.2961 LINE MINIMIZER BRACKET: DX 0.00125954 0.000911644 DU -31.547 16.5256 DUDX -49956 -142.299 36258.9 PRESSURE: 1300 18867 -17.9677 -48.9524 25.4523 18995.6 15.5563 -36.884 -0.872585 19117 GPRESSURE: 1300 -2132.16 7.63853 -4.29203 45.0407 -2385.25 25.2839 -4.81868 72.9573 -2442.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 164.0178 517.7283 1593.1158 18.6419 -253894.3505 25013.2397 50.7544 0.0000 0.0000 -226536.8527 0.0000 -226536.8527 -226536.8527 0.0000 18993.2166 -2320.0819 609237.9502 18993.2166 -2320.0819 LINE MINIMIZER BRACKET: DX 0.00125954 9.11644e-05 DU -31.547 0.156745 DUDX -49956 -142.299 3482.94 PRESSURE: 1301 18865 -18.3487 -48.3522 25.0399 18994.8 15.2367 -36.2708 -1.18176 19116.4 GPRESSURE: 1301 -2134.15 7.11342 -3.51529 44.5421 -2385.84 25.0983 -3.91106 72.4296 -2443.03 ENERGY: 1301 162.7147 517.3506 1593.0393 18.5438 -253890.6164 25011.2074 50.7457 0.0000 0.0000 -226537.0149 0.0000 -226537.0149 -226537.0149 0.0000 18992.0583 -2321.0092 609237.9502 18992.0583 -2321.0092 LINE MINIMIZER BRACKET: DX 9.11644e-06 8.2048e-05 DU -0.0054806 0.162226 DUDX -142.299 220.022 3482.94 PRESSURE: 1302 18865 -18.3508 -48.3467 25.0366 18994.8 15.2275 -36.2651 -1.19259 19116.4 GPRESSURE: 1302 -2134.17 7.10975 -3.50741 44.5386 -2385.84 25.0912 -3.90254 72.4168 -2443.01 ENERGY: 1302 162.6963 517.3455 1593.0382 18.5424 -253890.5071 25011.1830 50.7456 0.0000 0.0000 -226536.9561 0.0000 -226536.9561 -226536.9561 0.0000 18992.0527 -2321.0106 609237.9502 18992.0527 -2321.0106 LINE MINIMIZER BRACKET: DX 1.22127e-06 8.2048e-05 DU -0.0587917 0.162226 DUDX 171.575 220.022 3482.94 PRESSURE: 1303 18865 -18.3484 -48.3519 25.0399 18994.8 15.2365 -36.2709 -1.18202 19116.4 GPRESSURE: 1303 -2134.15 7.11374 -3.51496 44.542 -2385.84 25.0981 -3.91116 72.4293 -2443.03 ENERGY: 1303 162.7147 517.3506 1593.0393 18.5438 -253890.6163 25011.2074 50.7457 0.0000 0.0000 -226537.0148 0.0000 -226537.0148 -226537.0148 0.0000 18992.0585 -2321.0090 609237.9502 18992.0585 -2321.0090 LINE MINIMIZER REDUCING GRADIENT FROM 50720.8 TO 50.7208 PRESSURE: 1304 18876.1 -37.8763 -24.9135 5.83861 19034.2 6.48447 -13.507 -10.1198 19145.4 GPRESSURE: 1304 -2139.61 -15.8226 20.4282 18.9117 -2352.19 14.1672 25.1117 63.3769 -2417.09 ENERGY: 1304 189.5275 525.8424 1594.5630 17.8398 -254001.8882 25070.2683 50.9164 0.0000 0.0000 -226552.9308 0.0000 -226552.9308 -226552.9308 0.0000 19018.5624 -2302.9640 609237.9502 19018.5624 -2302.9640 PRESSURE: 1305 18886.9 -56.6826 -0.645423 -12.6403 19071.9 -1.22626 10.0862 -18.0144 19171.1 GPRESSURE: 1305 -2143.22 -37.1362 44.8934 -5.45047 -2319.3 3.98472 54.4959 54.9345 -2393.63 ENERGY: 1305 312.1867 578.8728 1598.6135 20.7528 -254083.1746 25149.0812 51.3085 0.0000 0.0000 -226372.3591 0.0000 -226372.3591 -226372.3591 0.0000 19043.3145 -2285.3821 609237.9502 19043.3145 -2285.3821 LINE MINIMIZER BRACKET: DX 0.00223722 0.00223722 DU -15.916 180.572 DUDX -50720.8 36647.8 124982 PRESSURE: 1306 18871.6 -29.7585 -34.812 13.8202 19018 10.0005 -23.1233 -6.52597 19133.7 GPRESSURE: 1306 -2137.43 -6.36969 10.36 29.5371 -2366.08 18.637 12.916 67.092 -2427.57 ENERGY: 1306 166.5464 516.8715 1593.6088 17.6935 -253958.9525 25043.3127 50.8180 0.0000 0.0000 -226570.1017 0.0000 -226570.1017 -226570.1017 0.0000 19007.7630 -2310.3625 609237.9502 19007.7630 -2310.3625 LINE MINIMIZER BRACKET: DX 0.00130046 0.000936763 DU -33.0869 17.1709 DUDX -50720.8 -92.1192 36647.8 PRESSURE: 1307 18872 -30.5626 -33.8279 13.0299 19019.7 9.64488 -22.1662 -6.88912 19134.9 GPRESSURE: 1307 -2137.65 -7.31514 11.3649 28.4807 -2364.67 18.1877 14.1339 66.721 -2426.51 ENERGY: 1307 168.0838 517.4148 1593.6838 17.6795 -253963.4461 25045.8529 50.8261 0.0000 0.0000 -226569.9052 0.0000 -226569.9052 -226569.9052 0.0000 19008.8657 -2309.6093 609237.9502 19008.8657 -2309.6093 LINE MINIMIZER BRACKET: DX 0.00130046 9.36763e-05 DU -33.0869 0.196512 DUDX -50720.8 -92.1192 3570.23 PRESSURE: 1308 18871.6 -29.8391 -34.712 13.7419 19018.2 9.95654 -23.0246 -6.57041 19133.8 GPRESSURE: 1308 -2137.44 -6.46539 10.4616 29.4346 -2365.92 18.5866 13.0412 67.0449 -2427.47 ENERGY: 1308 166.6925 516.9223 1593.6161 17.6918 -253959.3684 25043.5673 50.8188 0.0000 0.0000 -226570.0596 0.0000 -226570.0596 -226570.0596 0.0000 19007.8827 -2310.2776 609237.9502 19007.8827 -2310.2776 LINE MINIMIZER BRACKET: DX 0.00130046 9.36763e-06 DU -33.0869 0.0420888 DUDX -50720.8 -92.1192 273.939 PRESSURE: 1309 18871.6 -29.765 -34.7993 13.8129 19018 10.0027 -23.111 -6.5223 19133.7 GPRESSURE: 1309 -2137.43 -6.37782 10.3733 29.5281 -2366.07 18.6401 12.9317 67.0947 -2427.57 ENERGY: 1309 166.5609 516.8766 1593.6095 17.6933 -253959.0090 25043.3381 50.8180 0.0000 0.0000 -226570.1125 0.0000 -226570.1125 -226570.1125 0.0000 19007.7726 -2310.3565 609237.9502 19007.7726 -2310.3565 LINE MINIMIZER BRACKET: DX 9.36763e-07 8.43087e-06 DU -0.0108346 0.0529234 DUDX -92.1192 -55.48 273.939 PRESSURE: 1310 18871.6 -29.7723 -34.7939 13.8061 19018 9.99821 -23.1054 -6.52727 19133.7 GPRESSURE: 1310 -2137.43 -6.38885 10.3803 29.5197 -2366.05 18.6347 12.9391 67.0905 -2427.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 166.5740 516.8811 1593.6102 17.6932 -253959.0242 25043.3606 50.8181 0.0000 0.0000 -226570.0871 0.0000 -226570.0871 -226570.0871 0.0000 19007.7884 -2310.3445 609237.9502 19007.7884 -2310.3445 LINE MINIMIZER BRACKET: DX 9.36763e-07 8.43087e-07 DU -0.0108346 0.0254421 DUDX -92.1192 -55.48 -22.7533 PRESSURE: 1311 18871.6 -29.7651 -34.7992 13.8129 19018 10.0029 -23.111 -6.52242 19133.7 GPRESSURE: 1311 -2137.43 -6.37791 10.3734 29.5281 -2366.07 18.6403 12.9317 67.0946 -2427.57 ENERGY: 1311 166.5609 516.8766 1593.6095 17.6933 -253959.0089 25043.3381 50.8180 0.0000 0.0000 -226570.1125 0.0000 -226570.1125 -226570.1125 0.0000 19007.7726 -2310.3565 609237.9502 19007.7726 -2310.3565 LINE MINIMIZER REDUCING GRADIENT FROM 50255.1 TO 50.2551 PRESSURE: 1312 18886.7 -23.6775 -45.7521 20.1787 19041.3 14.068 -35.4991 -2.83647 19162.1 GPRESSURE: 1312 -2135.58 -1.47058 1.06729 39.529 -2361.13 24.238 -0.871297 71.2099 -2399.49 ENERGY: 1312 179.8414 529.1305 1595.4009 17.2081 -254060.8496 25102.2305 50.9891 0.0000 0.0000 -226586.0491 0.0000 -226586.0491 -226586.0491 0.0000 19030.0246 -2298.7341 609237.9502 19030.0246 -2298.7341 PRESSURE: 1313 18899.3 -15.4335 -54.5702 28.7025 19065.4 18.6744 -45.754 1.39137 19186 GPRESSURE: 1313 -2133.22 5.83213 -6.75803 51.9518 -2354.65 30.4142 -13.5341 75.8711 -2375.27 ENERGY: 1313 289.0479 581.7950 1600.5046 21.7827 -254133.4223 25180.2886 51.3750 0.0000 0.0000 -226408.6285 0.0000 -226408.6285 -226408.6285 0.0000 19050.2480 -2287.7123 609237.9502 19050.2480 -2287.7123 LINE MINIMIZER BRACKET: DX 0.00221368 0.00221368 DU -15.9366 177.421 DUDX -50255.1 36102.5 124249 PRESSURE: 1314 18880.8 -26.472 -41.4174 17.2692 19031.6 12.3011 -30.5664 -4.44298 19150.9 GPRESSURE: 1314 -2136.28 -3.76604 4.76503 35.0721 -2363.27 21.811 4.75499 69.4291 -2410.63 ENERGY: 1314 162.6814 519.1015 1594.2299 16.8122 -254021.9009 25075.5379 50.8917 0.0000 0.0000 -226602.6463 0.0000 -226602.6463 -226602.6463 0.0000 19021.0840 -2303.3923 609237.9502 19021.0840 -2303.3923 LINE MINIMIZER BRACKET: DX 0.00129086 0.000922823 DU -32.5338 16.5972 DUDX -50255.1 -157.886 36102.5 PRESSURE: 1315 18881.4 -26.2065 -41.8574 17.5468 19032.6 12.4704 -31.0662 -4.2906 19152 GPRESSURE: 1315 -2136.21 -3.55151 4.39274 35.5008 -2363.06 22.0422 4.19337 69.5996 -2409.5 ENERGY: 1315 163.6479 519.7856 1594.3197 16.8127 -254026.0628 25078.0610 50.8998 0.0000 0.0000 -226602.5361 0.0000 -226602.5361 -226602.5361 0.0000 19021.9865 -2302.9267 609237.9502 19021.9865 -2302.9267 LINE MINIMIZER BRACKET: DX 0.00129086 9.22823e-05 DU -32.5338 0.110264 DUDX -50255.1 -157.886 3450.53 PRESSURE: 1316 18880.8 -26.454 -41.4613 17.2875 19031.7 12.3098 -30.6141 -4.43754 19151 GPRESSURE: 1316 -2136.27 -3.75705 4.72907 35.1027 -2363.25 21.8226 4.7037 69.4375 -2410.51 ENERGY: 1316 162.7705 519.1667 1594.2386 16.8118 -254022.3023 25075.7786 50.8925 0.0000 0.0000 -226602.6435 0.0000 -226602.6435 -226602.6435 0.0000 19021.1759 -2303.3427 609237.9502 19021.1759 -2303.3427 LINE MINIMIZER BRACKET: DX 0.00129086 9.22823e-06 DU -32.5338 0.00287553 DUDX -50255.1 -157.886 202.949 PRESSURE: 1317 18880.8 -26.4677 -41.4129 17.273 19031.6 12.3099 -30.5622 -4.43713 19150.9 GPRESSURE: 1317 -2136.27 -3.76461 4.77258 35.0813 -2363.25 21.8196 4.75804 69.4339 -2410.62 ENERGY: 1317 162.6962 519.1124 1594.2314 16.8121 -254021.9450 25075.5774 50.8919 0.0000 0.0000 -226602.6236 0.0000 -226602.6236 -226602.6236 0.0000 19021.1046 -2303.3778 609237.9502 19021.1046 -2303.3778 LINE MINIMIZER BRACKET: DX 0.00129086 1.5517e-06 DU -32.5338 0.0226959 DUDX -50255.1 -157.886 -97.0994 PRESSURE: 1318 18880.8 -26.4723 -41.417 17.269 19031.6 12.3011 -30.5663 -4.4433 19150.9 GPRESSURE: 1318 -2136.28 -3.76634 4.76548 35.0719 -2363.27 21.8111 4.75513 69.4287 -2410.63 ENERGY: 1318 162.6814 519.1014 1594.2299 16.8122 -254021.9013 25075.5378 50.8917 0.0000 0.0000 -226602.6468 0.0000 -226602.6468 -226602.6468 0.0000 19021.0841 -2303.3920 609237.9502 19021.0841 -2303.3920 LINE MINIMIZER REDUCING GRADIENT FROM 50288.3 TO 50.2883 PRESSURE: 1319 18905.6 -31.889 -18.6504 12.4352 19090.3 21.904 -9.51442 4.57714 19185.7 GPRESSURE: 1319 -2118.13 -9.57947 34.1303 37.5159 -2321.01 33.3266 23.5285 78.9928 -2378.45 ENERGY: 1319 184.1038 525.7101 1595.4942 17.3652 -254120.8837 25133.2637 50.9914 0.0000 0.0000 -226613.9553 0.0000 -226613.9553 -226613.9553 0.0000 19060.5599 -2272.5309 609237.9502 19060.5599 -2272.5309 PRESSURE: 1320 18928.3 -34.3109 4.72405 10.5975 19146.4 33.411 12.1445 15.5019 19217.4 GPRESSURE: 1320 -2098.61 -15.1616 68.8685 38.926 -2281.75 49.317 50.818 89.3088 -2348.23 TIMING: 1320 CPU: 4.30394, 0.00312225/step Wall: 4.30394, 0.00312225/step, 0.000589759 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 307.2243 571.0702 1599.6150 22.1597 -254191.7143 25209.1270 51.2863 0.0000 0.0000 -226431.2317 0.0000 -226431.2317 -226431.2317 0.0000 19097.3612 -2242.8665 609237.9502 19097.3612 -2242.8665 LINE MINIMIZER BRACKET: DX 0.00213876 0.00213876 DU -11.3085 182.724 DUDX -50288.3 39855.8 131062 PRESSURE: 1321 18895 -29.8565 -28.7767 14.2097 19064.8 17.4676 -18.8832 0.396659 19170.8 GPRESSURE: 1321 -2123.8 -10.0163 27.2159 32.2315 -2341.19 30.9265 24.5507 73.6741 -2391.96 ENERGY: 1321 162.0381 518.0079 1594.5833 16.6029 -254080.6146 25105.7128 50.9234 0.0000 0.0000 -226632.7462 0.0000 -226632.7462 -226632.7462 0.0000 19043.5397 -2285.6493 609237.9502 19043.5397 -2285.6493 LINE MINIMIZER BRACKET: DX 0.00119463 0.000944129 DU -30.0994 18.7909 DUDX -50288.3 -104.305 39855.8 PRESSURE: 1322 18896.1 -30.0751 -27.7725 14.0156 19067.4 17.8849 -17.9544 0.789054 19172.3 GPRESSURE: 1322 -2123 -10.2591 28.5026 32.3603 -2339.34 31.4227 25.3724 74.0894 -2390.55 ENERGY: 1322 163.3490 518.4357 1594.6489 16.6422 -254084.8696 25108.3150 50.9285 0.0000 0.0000 -226632.5504 0.0000 -226632.5504 -226632.5504 0.0000 19045.2739 -2284.2951 609237.9502 19045.2739 -2284.2951 LINE MINIMIZER BRACKET: DX 0.00119463 9.44129e-05 DU -30.0994 0.195828 DUDX -50288.3 -104.305 3878.62 PRESSURE: 1323 18895.1 -29.8771 -28.6711 14.191 19065.1 17.5079 -18.7856 0.434306 19170.9 GPRESSURE: 1323 -2123.73 -10.0365 27.3464 32.2446 -2341.01 30.9749 24.6377 73.7116 -2391.82 ENERGY: 1323 162.1602 518.0473 1594.5896 16.6065 -254081.0594 25105.9673 50.9239 0.0000 0.0000 -226632.7647 0.0000 -226632.7647 -226632.7647 0.0000 19043.7069 -2285.5187 609237.9502 19043.7069 -2285.5187 LINE MINIMIZER BRACKET: DX 9.44129e-06 8.49716e-05 DU -0.0185014 0.214329 DUDX -104.305 293.995 3878.62 PRESSURE: 1324 18895.1 -29.8716 -28.6806 14.1949 19065 17.5024 -18.7945 0.427852 19170.9 GPRESSURE: 1324 -2123.73 -10.0328 27.3371 32.2457 -2341.03 30.9671 24.6296 73.7059 -2391.82 ENERGY: 1324 162.1479 518.0433 1594.5889 16.6061 -254080.9880 25105.9469 50.9238 0.0000 0.0000 -226632.7310 0.0000 -226632.7310 -226632.7310 0.0000 19043.6973 -2285.5253 609237.9502 19043.6973 -2285.5253 LINE MINIMIZER BRACKET: DX 9.44129e-07 8.49716e-05 DU -0.0337317 0.214329 DUDX 253.993 293.995 3878.62 PRESSURE: 1325 18895.1 -29.8773 -28.6711 14.191 19065.1 17.5082 -18.7856 0.434267 19170.9 GPRESSURE: 1325 -2123.73 -10.0368 27.3463 32.2446 -2341.01 30.9752 24.6377 73.7115 -2391.82 ENERGY: 1325 162.1602 518.0473 1594.5896 16.6065 -254081.0595 25105.9673 50.9239 0.0000 0.0000 -226632.7649 0.0000 -226632.7649 -226632.7649 0.0000 19043.7067 -2285.5190 609237.9502 19043.7067 -2285.5190 LINE MINIMIZER REDUCING GRADIENT FROM 52589.3 TO 52.5893 PRESSURE: 1326 18932.9 -42.4891 -49.2174 2.10718 19088.3 14.9993 -40.7442 -2.63198 19185.7 GPRESSURE: 1326 -2095.82 -18.0862 1.45774 21.6369 -2332.42 21.4483 -0.603962 65.013 -2388.65 ENERGY: 1326 177.3564 521.0414 1594.1442 18.7498 -254186.3128 25165.4958 50.9852 0.0000 0.0000 -226658.5399 0.0000 -226658.5399 -226658.5399 0.0000 19068.9481 -2272.2983 609237.9502 19068.9481 -2272.2983 PRESSURE: 1327 18968 -53.2815 -68.3808 -8.15315 19113.7 14.022 -61.3218 -4.16876 19199 GPRESSURE: 1327 -2068.24 -23.7758 -23.4625 13.4879 -2320.73 13.1283 -25.26 57.4468 -2385.56 ENERGY: 1327 268.6184 555.4383 1595.7098 25.7083 -254264.3795 25242.3100 51.2248 0.0000 0.0000 -226525.3699 0.0000 -226525.3699 -226525.3699 0.0000 19093.5811 -2258.1786 609237.9502 19093.5811 -2258.1786 LINE MINIMIZER BRACKET: DX 0.00197501 0.00197501 DU -25.7751 133.17 DUDX -52589.3 26762.7 108317 PRESSURE: 1328 18920.5 -38.4488 -42.4799 5.97123 19080.3 15.6692 -33.5333 -1.77459 19180.9 GPRESSURE: 1328 -2105.08 -15.6257 10.0605 24.9255 -2335.56 24.5252 7.80902 67.8163 -2389.63 ENERGY: 1328 163.8215 516.5221 1594.0614 17.5079 -254153.9365 25143.6899 50.9447 0.0000 0.0000 -226667.3890 0.0000 -226667.3890 -226667.3890 0.0000 19060.6028 -2276.7551 609237.9502 19060.6028 -2276.7551 LINE MINIMIZER BRACKET: DX 0.0013112 0.000663806 DU -34.6241 8.84906 DUDX -52589.3 -174.926 26762.7 PRESSURE: 1329 18921.8 -38.8536 -43.1607 5.58242 19081.1 15.595 -34.2602 -1.86868 19181.4 GPRESSURE: 1329 -2104.16 -15.8772 9.19723 24.5907 -2335.24 24.214 6.96689 67.5334 -2389.53 ENERGY: 1329 164.7890 516.8132 1594.0592 17.6080 -254157.3065 25145.7906 50.9478 0.0000 0.0000 -226667.2987 0.0000 -226667.2987 -226667.2987 0.0000 19061.4442 -2276.3098 609237.9502 19061.4442 -2276.3098 LINE MINIMIZER BRACKET: DX 0.0013112 6.63806e-05 DU -34.6241 0.0903191 DUDX -52589.3 -174.926 2505.07 PRESSURE: 1330 18920.7 -38.4897 -42.5434 5.93048 19080.4 15.6616 -33.6002 -1.78408 19181 GPRESSURE: 1330 -2104.97 -15.6524 9.97737 24.8868 -2335.52 24.4946 7.7313 67.7912 -2389.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 163.9144 516.5496 1594.0611 17.5177 -254154.2327 25143.9056 50.9450 0.0000 0.0000 -226667.3393 0.0000 -226667.3393 -226667.3393 0.0000 19060.6987 -2276.6994 609237.9502 19060.6987 -2276.6994 LINE MINIMIZER BRACKET: DX 0.0013112 6.63806e-06 DU -34.6241 0.0496712 DUDX -52589.3 -174.926 92.9963 PRESSURE: 1331 18920.6 -38.4532 -42.4869 5.96672 19080.3 15.6716 -33.5408 -1.77352 19180.9 GPRESSURE: 1331 -2105.06 -15.6296 10.0509 24.9204 -2335.56 24.5235 7.79798 67.8147 -2389.63 ENERGY: 1331 163.8307 516.5249 1594.0614 17.5089 -254153.9652 25143.7120 50.9447 0.0000 0.0000 -226667.3826 0.0000 -226667.3826 -226667.3826 0.0000 19060.6120 -2276.7502 609237.9502 19060.6120 -2276.7502 LINE MINIMIZER BRACKET: DX 0.0013112 6.63806e-07 DU -34.6241 0.00640664 DUDX -52589.3 -174.926 -147.973 PRESSURE: 1332 18920.5 -38.449 -42.4796 5.97108 19080.3 15.6694 -33.5331 -1.7747 19180.9 GPRESSURE: 1332 -2105.08 -15.626 10.0608 24.9254 -2335.56 24.5255 7.80926 67.8162 -2389.63 ENERGY: 1332 163.8215 516.5221 1594.0614 17.5079 -254153.9375 25143.6899 50.9447 0.0000 0.0000 -226667.3900 0.0000 -226667.3900 -226667.3900 0.0000 19060.6028 -2276.7551 609237.9502 19060.6028 -2276.7551 LINE MINIMIZER REDUCING GRADIENT FROM 52546.5 TO 52.5465 PRESSURE: 1333 18948.7 -31.8387 -20.4444 13.0163 19118.9 17.0928 -12.78 -0.78063 19216.4 GPRESSURE: 1333 -2088.21 -4.7337 31.0275 35.3006 -2304.93 26.6417 32.6118 69.4771 -2359.63 ENERGY: 1333 171.5184 525.3354 1592.6772 19.7704 -254252.8279 25199.3920 51.0914 0.0000 0.0000 -226693.0431 0.0000 -226693.0431 -226693.0431 0.0000 19094.6734 -2250.9256 609237.9502 19094.6734 -2250.9256 PRESSURE: 1334 18975.8 -25.0722 2.68401 20.2201 19156.1 19.6073 9.06349 1.30147 19252.4 GPRESSURE: 1334 -2070.65 6.33449 52.6414 45.6966 -2275.07 29.8238 58.1129 72.3009 -2328.54 ENERGY: 1334 251.2423 567.8299 1594.1314 26.7094 -254325.0195 25271.9129 51.4539 0.0000 0.0000 -226561.7396 0.0000 -226561.7396 -226561.7396 0.0000 19128.0906 -2224.7547 609237.9502 19128.0906 -2224.7547 LINE MINIMIZER BRACKET: DX 0.00196634 0.00196634 DU -25.6531 131.303 DUDX -52546.5 26712.4 107254 PRESSURE: 1335 18939.4 -34.067 -27.9759 10.6424 19106.2 16.4654 -19.8821 -1.26351 19204.5 GPRESSURE: 1335 -2093.88 -8.39187 23.928 31.833 -2315.07 25.7974 24.1941 68.7645 -2369.78 ENERGY: 1335 160.9262 518.5977 1592.7945 18.4730 -254222.5550 25178.9178 51.0180 0.0000 0.0000 -226701.8278 0.0000 -226701.8278 -226701.8278 0.0000 19083.3661 -2259.5770 609237.9502 19083.3661 -2259.5770 LINE MINIMIZER BRACKET: DX 0.00130578 0.00066056 DU -34.4378 8.78474 DUDX -52546.5 -102.889 26712.4 PRESSURE: 1336 18940.4 -33.8658 -27.2298 10.8579 19107.5 16.5289 -19.1782 -1.21502 19205.7 GPRESSURE: 1336 -2093.31 -8.04764 24.6371 32.1596 -2314.04 25.8829 25.0307 68.8373 -2368.77 ENERGY: 1336 161.6198 519.0980 1592.7672 18.5785 -254225.6867 25180.8817 51.0242 0.0000 0.0000 -226701.7174 0.0000 -226701.7174 -226701.7174 0.0000 19084.5074 -2258.7058 609237.9502 19084.5074 -2258.7058 LINE MINIMIZER BRACKET: DX 0.00130578 6.6056e-05 DU -34.4378 0.110471 DUDX -52546.5 -102.889 2568.21 PRESSURE: 1337 18939.5 -34.054 -27.8966 10.6563 19106.3 16.4709 -19.8043 -1.26099 19204.6 GPRESSURE: 1337 -2093.82 -8.36394 24.0041 31.8583 -2314.96 25.8063 24.2855 68.7708 -2369.67 ENERGY: 1337 160.9919 518.6460 1592.7916 18.4833 -254222.8471 25179.1157 51.0186 0.0000 0.0000 -226701.8000 0.0000 -226701.8000 -226701.8000 0.0000 19083.4856 -2259.4840 609237.9502 19083.4856 -2259.4840 LINE MINIMIZER BRACKET: DX 0.00130578 6.6056e-06 DU -34.4378 0.0278194 DUDX -52546.5 -102.889 164.322 PRESSURE: 1338 18939.4 -34.0659 -27.9718 10.6428 19106.2 16.4715 -19.877 -1.2582 19204.5 GPRESSURE: 1338 -2093.87 -8.38981 23.9307 31.8348 -2315.05 25.8038 24.202 68.7691 -2369.77 ENERGY: 1338 160.9327 518.6025 1592.7942 18.4740 -254222.5818 25178.9355 51.0181 0.0000 0.0000 -226701.8248 0.0000 -226701.8248 -226701.8248 0.0000 19083.3797 -2259.5663 609237.9502 19083.3797 -2259.5663 LINE MINIMIZER BRACKET: DX 0.00130578 6.6056e-07 DU -34.4378 0.00303893 DUDX -52546.5 -102.889 -76.145 PRESSURE: 1339 18939.4 -34.0669 -27.9754 10.6425 19106.2 16.4653 -19.8819 -1.26335 19204.5 GPRESSURE: 1339 -2093.88 -8.39158 23.9284 31.8331 -2315.07 25.7973 24.1944 68.7646 -2369.78 ENERGY: 1339 160.9262 518.5977 1592.7945 18.4730 -254222.5557 25178.9177 51.0180 0.0000 0.0000 -226701.8287 0.0000 -226701.8287 -226701.8287 0.0000 19083.3662 -2259.5770 609237.9502 19083.3662 -2259.5770 LINE MINIMIZER REDUCING GRADIENT FROM 45814.6 TO 45.8146 PRESSURE: 1340 18970.5 -35.0334 -40.0399 10.5236 19124.7 12.9997 -32.7837 -5.14024 19231.7 GPRESSURE: 1340 -2074.3 -16.6142 1.89445 32.0892 -2298.49 26.5342 4.79178 64.0927 -2352.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 178.1406 526.7031 1594.2040 19.8739 -254322.7643 25234.7114 51.0880 0.0000 0.0000 -226718.0433 0.0000 -226718.0433 -226718.0433 0.0000 19108.9586 -2241.6467 609237.9502 19108.9586 -2241.6467 PRESSURE: 1341 19001.7 -35.9899 -48.7919 10.4206 19140.2 10.5387 -42.3735 -8.01412 19253.4 GPRESSURE: 1341 -2053.38 -21.2284 -14.8894 32.4391 -2283.51 27.9859 -9.97258 60.0924 -2338.08 ENERGY: 1341 278.1661 575.1044 1599.0944 27.0618 -254396.3909 25306.2106 51.3564 0.0000 0.0000 -226559.3972 0.0000 -226559.3972 -226559.3972 0.0000 19131.7589 -2224.9911 609237.9502 19131.7589 -2224.9911 LINE MINIMIZER BRACKET: DX 0.00224615 0.00224615 DU -16.2146 158.646 DUDX -45814.6 31550.3 109759 PRESSURE: 1342 18957.9 -34.6258 -35.4973 10.5865 19117.5 14.2664 -27.9003 -3.70654 19221.3 GPRESSURE: 1342 -2082 -14.3467 9.6097 32.281 -2305.21 26.041 11.6906 65.7823 -2359.08 ENERGY: 1342 161.1227 518.5230 1593.1681 18.6381 -254285.1673 25210.2369 51.0356 0.0000 0.0000 -226732.4430 0.0000 -226732.4430 -226732.4430 0.0000 19098.9347 -2248.7605 609237.9502 19098.9347 -2248.7605 LINE MINIMIZER BRACKET: DX 0.00133219 0.00091396 DU -30.6143 14.3997 DUDX -45814.6 -86.5477 31550.3 PRESSURE: 1343 18959.2 -34.6752 -35.9839 10.5717 19118.3 14.1339 -28.4202 -3.85586 19222.4 GPRESSURE: 1343 -2081.24 -14.5925 8.80959 32.2444 -2304.51 26.0934 10.974 65.6135 -2358.33 ENERGY: 1343 162.2060 519.0380 1593.2435 18.7197 -254289.1138 25212.5718 51.0393 0.0000 0.0000 -226732.2955 0.0000 -226732.2955 -226732.2955 0.0000 19099.9654 -2248.0301 609237.9502 19099.9654 -2248.0301 LINE MINIMIZER BRACKET: DX 0.00133219 9.1396e-05 DU -30.6143 0.147551 DUDX -45814.6 -86.5477 3067.01 PRESSURE: 1344 18958.1 -34.6321 -35.5439 10.5836 19117.6 14.2447 -27.9498 -3.72991 19221.5 GPRESSURE: 1344 -2081.91 -14.3742 9.53329 32.2764 -2305.12 26.0409 11.6188 65.7571 -2358.99 ENERGY: 1344 161.2249 518.5715 1593.1754 18.6458 -254285.5099 25210.4801 51.0359 0.0000 0.0000 -226732.3763 0.0000 -226732.3763 -226732.3763 0.0000 19099.0527 -2248.6716 609237.9502 19099.0527 -2248.6716 LINE MINIMIZER BRACKET: DX 0.00133219 9.1396e-06 DU -30.6143 0.0666792 DUDX -45814.6 -86.5477 228.664 PRESSURE: 1345 18957.9 -34.622 -35.5038 10.5899 19117.6 14.2587 -27.907 -3.71368 19221.4 GPRESSURE: 1345 -2081.99 -14.3452 9.60035 32.2831 -2305.2 26.0373 11.6834 65.776 -2359.06 ENERGY: 1345 161.1329 518.5278 1593.1688 18.6388 -254285.1910 25210.2615 51.0356 0.0000 0.0000 -226732.4255 0.0000 -226732.4255 -226732.4255 0.0000 19098.9499 -2248.7489 609237.9502 19098.9499 -2248.7489 LINE MINIMIZER BRACKET: DX 0.00133219 9.1396e-07 DU -30.6143 0.0175551 DUDX -45814.6 -86.5477 -55.168 PRESSURE: 1346 18957.9 -34.626 -35.4974 10.5864 19117.5 14.2663 -27.9004 -3.70689 19221.3 GPRESSURE: 1346 -2082 -14.3469 9.60977 32.2809 -2305.21 26.0408 11.6905 65.7819 -2359.08 ENERGY: 1346 161.1227 518.5230 1593.1681 18.6381 -254285.1667 25210.2368 51.0356 0.0000 0.0000 -226732.4425 0.0000 -226732.4425 -226732.4425 0.0000 19098.9347 -2248.7605 609237.9502 19098.9347 -2248.7605 LINE MINIMIZER REDUCING GRADIENT FROM 50377.9 TO 50.3779 PRESSURE: 1347 18985.7 -37.3402 -17.3466 8.71535 19159.2 19.5082 -10.5129 1.42336 19244.3 GPRESSURE: 1347 -2070.54 -18.5082 22.7809 29.363 -2258.1 33.6258 27.832 73.9589 -2346.82 ENERGY: 1347 189.8946 526.4831 1594.6869 18.0651 -254390.2511 25265.4092 51.0383 0.0000 0.0000 -226744.6738 0.0000 -226744.6738 -226744.6738 0.0000 19129.7319 -2225.1533 609237.9502 19129.7319 -2225.1533 PRESSURE: 1348 19010.3 -41.5484 0.527516 5.35123 19196.8 23.3289 6.59367 5.13545 19265.3 GPRESSURE: 1348 -2059.67 -23.3379 35.4602 25.8578 -2213.44 40.2173 43.7879 81.314 -2336.32 ENERGY: 1348 313.9820 572.8818 1598.0446 21.6930 -254467.0967 25336.6003 51.2442 0.0000 0.0000 -226572.6507 0.0000 -226572.6507 -226572.6507 0.0000 19157.4576 -2203.1446 609237.9502 19157.4576 -2203.1446 LINE MINIMIZER BRACKET: DX 0.00206317 0.00206317 DU -12.2313 172.023 DUDX -50377.9 38554.3 127879 PRESSURE: 1349 18974.2 -35.9813 -25.1384 9.70687 19141.7 17.4368 -17.9725 -0.597884 19234.6 GPRESSURE: 1349 -2075.28 -16.6005 17.1228 30.6936 -2278.16 30.4219 20.8874 70.5119 -2351.81 ENERGY: 1349 165.6380 518.2813 1593.7979 17.7854 -254348.1082 25239.6749 51.0122 0.0000 0.0000 -226761.9184 0.0000 -226761.9184 -226761.9184 0.0000 19116.8457 -2235.0817 609237.9502 19116.8457 -2235.0817 LINE MINIMIZER BRACKET: DX 0.00116907 0.000894099 DU -29.4759 17.2446 DUDX -50377.9 -97.8272 38554.3 PRESSURE: 1350 18975.4 -36.1067 -24.3534 9.61834 19143.5 17.6572 -17.2204 -0.382306 19235.6 GPRESSURE: 1350 -2074.8 -16.7865 17.6947 30.5671 -2276.13 30.7478 21.5836 70.8642 -2351.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 167.2529 518.7707 1593.8708 17.7774 -254352.5581 25242.1169 51.0131 0.0000 0.0000 -226761.7564 0.0000 -226761.7564 -226761.7564 0.0000 19118.1626 -2234.0717 609237.9502 19118.1626 -2234.0717 LINE MINIMIZER BRACKET: DX 0.00116907 8.94099e-05 DU -29.4759 0.162055 DUDX -50377.9 -97.8272 3758.39 PRESSURE: 1351 18974.3 -35.9986 -25.0628 9.69489 19141.9 17.4574 -17.9007 -0.578548 19234.7 GPRESSURE: 1351 -2075.24 -16.6293 17.1787 30.6781 -2277.94 30.4535 20.9505 70.547 -2351.76 ENERGY: 1351 165.7914 518.3270 1593.8051 17.7842 -254348.5491 25239.9143 51.0123 0.0000 0.0000 -226761.9149 0.0000 -226761.9149 -226761.9149 0.0000 19116.9777 -2234.9813 609237.9502 19116.9777 -2234.9813 LINE MINIMIZER BRACKET: DX 0.00116907 8.94099e-06 DU -29.4759 0.00352862 DUDX -50377.9 -97.8272 287.716 PRESSURE: 1352 18974.2 -35.9814 -25.1303 9.70861 19141.7 17.4447 -17.965 -0.591197 19234.6 GPRESSURE: 1352 -2075.28 -16.6048 17.1296 30.6991 -2278.13 30.434 20.8916 70.5186 -2351.81 ENERGY: 1352 165.6532 518.2858 1593.7987 17.7853 -254348.1651 25239.6983 51.0122 0.0000 0.0000 -226761.9315 0.0000 -226761.9315 -226761.9315 0.0000 19116.8554 -2235.0744 609237.9502 19116.8554 -2235.0744 LINE MINIMIZER BRACKET: DX 8.94099e-07 8.04689e-06 DU -0.0130897 0.0166183 DUDX -97.8272 -59.1282 287.716 PRESSURE: 1353 18974.2 -35.9861 -25.128 9.70351 19141.8 17.4398 -17.9619 -0.595675 19234.6 GPRESSURE: 1353 -2075.28 -16.6098 17.1296 30.6921 -2278.12 30.4278 20.8936 70.5154 -2351.81 ENERGY: 1353 165.6670 518.2899 1593.7993 17.7852 -254348.2089 25239.7190 51.0122 0.0000 0.0000 -226761.9363 0.0000 -226761.9363 -226761.9363 0.0000 19116.8659 -2235.0676 609237.9502 19116.8659 -2235.0676 LINE MINIMIZER BRACKET: DX 8.04689e-07 7.2422e-06 DU -0.00482944 0.0214477 DUDX -59.1282 -24.5238 287.716 LINE MINIMIZER REDUCING GRADIENT FROM 54129.2 TO 54.1292 PRESSURE: 1354 18994 -48.65 -38.415 -2.65744 19141.8 13.7781 -32.276 -4.10689 19242.5 GPRESSURE: 1354 -2063.67 -30.9396 0.824572 19.1784 -2287.87 24.1318 3.4696 70.4833 -2351.03 ENERGY: 1354 169.2491 522.7160 1593.4765 17.3531 -254449.5125 25294.4878 51.0221 0.0000 0.0000 -226801.2078 0.0000 -226801.2078 -226801.2078 0.0000 19126.0843 -2234.1917 609237.9502 19126.0843 -2234.1917 PRESSURE: 1355 19014.4 -63.0232 -51.2086 -16.7264 19144.5 9.91987 -46.0938 -7.81231 19250.8 GPRESSURE: 1355 -2048.99 -46.4842 -15.298 6.41025 -2293.7 16.8496 -13.7846 69.1847 -2348.06 ENERGY: 1355 223.2398 549.1535 1595.5524 21.7216 -254523.6970 25364.7437 51.1803 0.0000 0.0000 -226718.1057 0.0000 -226718.1057 -226718.1057 0.0000 19136.5466 -2230.2524 609237.9502 19136.5466 -2230.2524 LINE MINIMIZER BRACKET: DX 0.00183515 0.00183515 DU -39.2715 83.1021 DUDX -54129.2 11666.1 79076.2 PRESSURE: 1356 18990.5 -46.2908 -36.1175 -0.352014 19141.6 14.4399 -29.7966 -3.4708 19241.1 GPRESSURE: 1356 -2065.87 -28.3074 3.68403 21.2905 -2286.4 25.3185 6.52315 70.5833 -2351.28 ENERGY: 1356 164.9676 520.3274 1593.3469 17.0900 -254433.5560 25283.7735 51.0096 0.0000 0.0000 -226803.0409 0.0000 -226803.0409 -226803.0409 0.0000 19124.4088 -2234.5177 609237.9502 19124.4088 -2234.5177 LINE MINIMIZER BRACKET: DX 0.00151141 0.000323734 DU -41.1046 1.83306 DUDX -54129.2 -79.9692 11666.1 PRESSURE: 1357 18990.8 -46.5279 -36.3447 -0.583171 19141.7 14.3716 -30.0424 -3.53592 19241.2 GPRESSURE: 1357 -2065.67 -28.5723 3.40337 21.0753 -2286.55 25.1964 6.21651 70.575 -2351.26 ENERGY: 1357 165.3251 520.5348 1593.3564 17.1096 -254435.2030 25284.8292 51.0107 0.0000 0.0000 -226803.0372 0.0000 -226803.0372 -226803.0372 0.0000 19124.5729 -2234.4909 609237.9502 19124.5729 -2234.4909 LINE MINIMIZER BRACKET: DX 0.00151141 3.23734e-05 DU -41.1046 0.00372041 DUDX -54129.2 -79.9692 1090.53 PRESSURE: 1358 18990.6 -46.355 -36.1629 -0.413678 19141.6 14.4258 -29.8466 -3.48355 19241.1 GPRESSURE: 1358 -2065.84 -28.3797 3.62797 21.2325 -2286.43 25.2892 6.46216 70.583 -2351.27 ENERGY: 1358 165.0397 520.3694 1593.3488 17.0939 -254433.9126 25283.9881 51.0098 0.0000 0.0000 -226803.0628 0.0000 -226803.0628 -226803.0628 0.0000 19124.4403 -2234.5136 609237.9502 19124.4403 -2234.5136 LINE MINIMIZER BRACKET: DX 6.64185e-06 2.57315e-05 DU -0.0219366 0.025657 DUDX -79.9692 160.167 1090.53 PRESSURE: 1359 18990.6 -46.3453 -36.1602 -0.406094 19141.6 14.4247 -29.8432 -3.48446 19241.1 GPRESSURE: 1359 -2065.84 -28.3698 3.63226 21.2388 -2286.42 25.2911 6.466 70.5806 -2351.28 ENERGY: 1359 165.0325 520.3652 1593.3486 17.0935 -254433.8791 25283.9636 51.0098 0.0000 0.0000 -226803.0659 0.0000 -226803.0659 -226803.0659 0.0000 19124.4347 -2234.5162 609237.9502 19124.4347 -2234.5162 LINE MINIMIZER BRACKET: DX 5.97766e-06 6.64185e-07 DU -0.0249847 0.00304809 DUDX -79.9692 136.049 160.167 PRESSURE: 1360 18990.6 -46.3434 -36.1521 -0.403848 19141.6 14.4273 -29.8346 -3.4828 19241.1 GPRESSURE: 1360 -2063.12 -30.2807 3.13858 22.9019 -2279.74 23.8938 4.51553 71.1308 -2351.81 TIMING: 1360 CPU: 4.42883, 0.00312226/step Wall: 4.42883, 0.00312226/step, 0.000555068 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 165.0259 520.3614 1593.3484 17.0932 -254433.8275 25283.9455 51.0098 0.0000 0.0000 -226803.0432 0.0000 -226803.0432 -226803.0432 0.0000 19124.4368 -2231.5552 609237.9502 19124.4368 -2231.5552 LINE MINIMIZER BRACKET: DX 5.97766e-07 6.64185e-07 DU -0.0226362 0.00304809 DUDX 114.191 136.049 160.167 PRESSURE: 1361 18990.6 -46.347 -36.1604 -0.406145 19141.6 14.425 -29.8433 -3.48529 19241.1 GPRESSURE: 1361 -2063.12 -30.286 3.13027 22.8982 -2279.74 23.888 4.50819 71.1278 -2351.81 ENERGY: 1361 165.0325 520.3652 1593.3486 17.0935 -254433.8777 25283.9636 51.0098 0.0000 0.0000 -226803.0645 0.0000 -226803.0645 -226803.0645 0.0000 19124.4349 -2231.5584 609237.9502 19124.4349 -2231.5584 LINE MINIMIZER REDUCING GRADIENT FROM 59324.8 TO 59.3248 PRESSURE: 1362 19034.2 -30.0383 -18.3409 15.7962 19177.7 13.7437 -13.4952 -4.00798 19282.8 GPRESSURE: 1362 -2022.22 -13.7665 27.5648 43.9018 -2255.85 16.1228 28.9127 70.1528 -2309.65 ENERGY: 1362 169.6002 522.3829 1592.6258 16.9983 -254517.7226 25335.5262 51.0623 0.0000 0.0000 -226829.5269 0.0000 -226829.5269 -226829.5269 0.0000 19164.9039 -2195.9074 609237.9502 19164.9039 -2195.9074 PRESSURE: 1363 19078.2 -13.7689 0.244271 31.9631 19211.7 11.9846 3.62138 -5.61015 19325.8 GPRESSURE: 1363 -1979.14 2.95692 52.6797 65.0051 -2232.09 7.3215 54.1477 67.9149 -2264.83 ENERGY: 1363 240.5512 552.7486 1593.5328 19.3377 -254575.4917 25402.6422 51.2709 0.0000 0.0000 -226715.4082 0.0000 -226715.4082 -226715.4082 0.0000 19205.2001 -2158.6861 609237.9502 19205.2001 -2158.6861 LINE MINIMIZER BRACKET: DX 0.00162214 0.00162214 DU -26.4623 114.119 DUDX -59324.8 26870.3 114323 PRESSURE: 1364 19020.6 -35.0973 -23.9556 10.771 19166.8 14.0483 -18.652 -3.75397 19269.7 GPRESSURE: 1364 -2035.09 -18.919 19.9079 37.3463 -2263.19 18.6591 21.2325 70.5849 -2323.02 ENERGY: 1364 161.0456 518.7100 1592.6623 16.7623 -254494.4438 25317.9225 51.0292 0.0000 0.0000 -226836.3119 0.0000 -226836.3119 -226836.3119 0.0000 19152.3820 -2207.1009 609237.9502 19152.3820 -2207.1009 LINE MINIMIZER BRACKET: DX 0.00111746 0.000504674 DU -33.2474 6.78507 DUDX -59324.8 -115.357 26870.3 PRESSURE: 1365 19022 -34.5955 -23.4012 11.2693 19167.9 14.0205 -18.1415 -3.77521 19271 GPRESSURE: 1365 -2033.82 -18.4094 20.6676 37.9902 -2262.46 18.4099 21.9959 70.5501 -2321.7 ENERGY: 1365 161.6112 518.9526 1592.6510 16.7752 -254496.9117 25319.6129 51.0318 0.0000 0.0000 -226836.2769 0.0000 -226836.2769 -226836.2769 0.0000 19153.6282 -2205.9946 609237.9502 19153.6282 -2205.9946 LINE MINIMIZER BRACKET: DX 0.00111746 5.04674e-05 DU -33.2474 0.0350835 DUDX -59324.8 -115.357 2575.02 PRESSURE: 1366 19020.8 -35.0482 -23.8981 10.8199 19166.9 14.0385 -18.5977 -3.76266 19269.8 GPRESSURE: 1366 -2034.97 -18.8683 19.9904 37.4053 -2263.11 18.6258 21.3106 70.5824 -2322.88 ENERGY: 1366 161.0992 518.7330 1592.6611 16.7635 -254494.6799 25318.0858 51.0295 0.0000 0.0000 -226836.3079 0.0000 -226836.3079 -226836.3079 0.0000 19152.5105 -2206.9865 609237.9502 19152.5105 -2206.9865 LINE MINIMIZER BRACKET: DX 0.00111746 5.04674e-06 DU -33.2474 0.00407247 DUDX -59324.8 -115.357 153.498 PRESSURE: 1367 19020.6 -35.0961 -23.943 10.7718 19166.8 14.048 -18.6381 -3.754 19269.7 GPRESSURE: 1367 -2035.08 -18.9165 19.9236 37.3442 -2263.18 18.6562 21.2514 70.5874 -2323 ENERGY: 1367 161.0509 518.7123 1592.6622 16.7624 -254494.4507 25317.9389 51.0292 0.0000 0.0000 -226836.2948 0.0000 -226836.2948 -226836.2948 0.0000 19152.3975 -2207.0867 609237.9502 19152.3975 -2207.0867 LINE MINIMIZER BRACKET: DX 0.00111746 5.04674e-07 DU -33.2474 0.0171037 DUDX -59324.8 -115.357 -88.5725 PRESSURE: 1368 19020.6 -35.0971 -23.9554 10.7712 19166.8 14.0482 -18.6519 -3.75366 19269.7 GPRESSURE: 1368 -2035.09 -18.9188 19.9081 37.3465 -2263.19 18.659 21.2326 70.5852 -2323.02 ENERGY: 1368 161.0456 518.7100 1592.6623 16.7623 -254494.4447 25317.9225 51.0292 0.0000 0.0000 -226836.3129 0.0000 -226836.3129 -226836.3129 0.0000 19152.3820 -2207.1009 609237.9502 19152.3820 -2207.1009 LINE MINIMIZER REDUCING GRADIENT FROM 47543.8 TO 47.5438 PRESSURE: 1369 19045.7 -50.5632 -33.3519 -5.12651 19194.8 16.3367 -29.154 -1.31022 19296.1 GPRESSURE: 1369 -2024.82 -33.0174 7.66367 15.1993 -2246.73 14.6155 14.2892 74.9027 -2310.95 ENERGY: 1369 174.3868 521.0719 1592.7400 18.1552 -254582.8983 25368.2784 51.0710 0.0000 0.0000 -226857.1949 0.0000 -226857.1949 -226857.1949 0.0000 19178.8721 -2194.1682 609237.9502 19178.8721 -2194.1682 PRESSURE: 1370 19069.3 -65.6165 -40.7752 -20.6062 19221.5 17.6092 -37.6818 0.114897 19320.9 GPRESSURE: 1370 -2013.84 -46.3155 -3.24565 -6.12823 -2232.24 8.78981 8.63702 77.3475 -2300.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 252.8801 555.2655 1596.5998 26.4638 -254646.0610 25433.3427 51.2943 0.0000 0.0000 -226730.2148 0.0000 -226730.2148 -226730.2148 0.0000 19203.8755 -2182.2648 609237.9502 19203.8755 -2182.2648 LINE MINIMIZER BRACKET: DX 0.001981 0.001981 DU -20.882 126.98 DUDX -47543.8 26637.1 101561 PRESSURE: 1371 19037 -45.0795 -30.2197 0.51349 19185 15.5771 -25.6263 -2.12473 19286.9 GPRESSURE: 1371 -2028.52 -28.0424 11.9095 23.0376 -2252.4 16.2307 16.6156 73.5348 -2314.99 ENERGY: 1371 162.1153 516.5733 1592.2201 16.8637 -254554.0777 25348.6529 51.0352 0.0000 0.0000 -226866.6172 0.0000 -226866.6172 -226866.6172 0.0000 19169.6049 -2198.6395 609237.9502 19169.6049 -2198.6395 LINE MINIMIZER BRACKET: DX 0.00127134 0.000709666 DU -30.3043 9.42234 DUDX -47543.8 -99.885 26637.1 PRESSURE: 1372 19037.9 -45.6274 -30.5439 -0.0496162 19185.9 15.6656 -25.9894 -2.03197 19287.8 GPRESSURE: 1372 -2028.15 -28.5399 11.4792 22.2541 -2251.84 16.0863 16.3755 73.689 -2314.58 ENERGY: 1372 162.9657 516.8381 1592.2475 16.9528 -254557.1364 25350.5343 51.0377 0.0000 0.0000 -226866.5603 0.0000 -226866.5603 -226866.5603 0.0000 19170.5366 -2198.1897 609237.9502 19170.5366 -2198.1897 LINE MINIMIZER BRACKET: DX 0.00127134 7.09666e-05 DU -30.3043 0.056884 DUDX -47543.8 -99.885 2565.71 PRESSURE: 1373 19037.1 -45.1314 -30.2415 0.458347 19185 15.595 -25.6502 -2.10754 19287 GPRESSURE: 1373 -2028.48 -28.0886 11.8789 22.9627 -2252.36 16.2273 16.603 73.5602 -2314.95 ENERGY: 1373 162.1966 516.5979 1592.2226 16.8722 -254554.4301 25348.8492 51.0354 0.0000 0.0000 -226866.6562 0.0000 -226866.6562 -226866.6562 0.0000 19169.6948 -2198.5981 609237.9502 19169.6948 -2198.5981 LINE MINIMIZER BRACKET: DX 7.09666e-06 6.38699e-05 DU -0.0390006 0.0958846 DUDX -99.885 166.508 2565.71 PRESSURE: 1374 19037.1 -45.1284 -30.2511 0.461847 19185 15.5986 -25.6603 -2.1038 19287 GPRESSURE: 1374 -2028.49 -28.0888 11.8667 22.9692 -2252.36 16.2325 16.5907 73.5612 -2314.97 ENERGY: 1374 162.1884 516.5954 1592.2224 16.8714 -254554.3945 25348.8257 51.0354 0.0000 0.0000 -226866.6559 0.0000 -226866.6559 -226866.6559 0.0000 19169.6839 -2198.6038 609237.9502 19169.6839 -2198.6038 LINE MINIMIZER BRACKET: DX 7.09666e-07 6.38699e-05 DU -0.000327871 0.0958846 DUDX 140.062 166.508 2565.71 PRESSURE: 1375 19037.1 -45.1316 -30.2414 0.458335 19185 15.5948 -25.6502 -2.10783 19287 GPRESSURE: 1375 -2028.48 -28.0889 11.8789 22.9627 -2252.36 16.2271 16.603 73.5599 -2314.95 ENERGY: 1375 162.1966 516.5979 1592.2226 16.8722 -254554.4302 25348.8492 51.0354 0.0000 0.0000 -226866.6563 0.0000 -226866.6563 -226866.6563 0.0000 19169.6947 -2198.5982 609237.9502 19169.6947 -2198.5982 LINE MINIMIZER REDUCING GRADIENT FROM 45956.7 TO 45.9567 PRESSURE: 1376 19067.7 -36.5618 -24.0561 8.40977 19226.4 28.2787 -19.7941 10.7823 19312.7 GPRESSURE: 1376 -2008.77 -17.1825 17.9449 31.2564 -2215.11 25.7717 19.1194 91.0454 -2302 ENERGY: 1376 174.8528 523.0245 1593.9708 20.3798 -254644.0825 25395.0731 51.1146 0.0000 0.0000 -226885.6671 0.0000 -226885.6671 -226885.6671 0.0000 19202.2800 -2175.2945 609237.9502 19202.2800 -2175.2945 PRESSURE: 1377 19096.9 -30.0657 -17.5376 14.2881 19265.2 39.9666 -13.6047 22.6738 19337.1 GPRESSURE: 1377 -1989.15 -7.80257 23.6982 38.0997 -2179.95 33.9099 21.5099 106.721 -2288.61 ENERGY: 1377 258.5340 558.8705 1598.0202 28.8755 -254708.3039 25455.5991 51.3558 0.0000 0.0000 -226757.0488 0.0000 -226757.0488 -226757.0488 0.0000 19233.0619 -2152.5704 609237.9502 19233.0619 -2152.5704 LINE MINIMIZER BRACKET: DX 0.00201166 0.00201166 DU -19.0108 128.618 DUDX -45956.7 27159.5 100718 PRESSURE: 1378 19056.5 -39.5021 -26.3933 5.69836 19211.5 23.6768 -22.0092 6.10341 19303.4 GPRESSURE: 1378 -2016.02 -21.0492 15.7384 28.3353 -2228.6 22.3827 18.2088 84.7634 -2306.76 ENERGY: 1378 161.9173 517.1818 1592.9892 18.4714 -254613.7156 25376.3628 51.0663 0.0000 0.0000 -226895.7268 0.0000 -226895.7268 -226895.7268 0.0000 19190.4651 -2183.7905 609237.9502 19190.4651 -2183.7905 LINE MINIMIZER BRACKET: DX 0.00126547 0.00074619 DU -29.0706 10.0597 DUDX -45956.7 -21.9701 27159.5 LINE MINIMIZER REDUCING GRADIENT FROM 51850.5 TO 51.8505 PRESSURE: 1379 19073.4 -40.9026 -23.1878 3.81561 19233.5 20.9964 -18.5846 3.61552 19344.1 GPRESSURE: 1379 -2010.94 -24.669 19.1396 27.6596 -2211.96 15.1427 17.7974 74.0346 -2275.19 ENERGY: 1379 169.4827 523.5715 1592.9572 18.4784 -254699.0967 25421.4623 51.1592 0.0000 0.0000 -226921.9854 0.0000 -226921.9854 -226921.9854 0.0000 19216.9881 -2166.0300 609237.9502 19216.9881 -2166.0300 PRESSURE: 1380 19089.5 -44.8223 -19.243 -0.583771 19255 16.8912 -14.4216 -0.302015 19386.5 GPRESSURE: 1380 -1993.89 -30.3348 21.1073 24.0711 -2191.85 14.7999 13.4993 60.4147 -2237.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 237.1597 558.5881 1594.6938 20.9656 -254757.7597 25481.6261 51.4035 0.0000 0.0000 -226813.3229 0.0000 -226813.3229 -226813.3229 0.0000 19243.6619 -2141.0645 609237.9502 19243.6619 -2141.0645 LINE MINIMIZER BRACKET: DX 0.00179477 0.00179477 DU -26.2586 108.663 DUDX -51850.5 22748.4 98313.4 PRESSURE: 1381 19068.3 -40.2049 -24.2353 4.65981 19226.9 21.9587 -19.6986 4.51971 19331.6 GPRESSURE: 1381 -2002.07 -23.6532 16.4852 26.5149 -2213.82 25.6146 14.1838 76.3662 -2281.96 ENERGY: 1381 160.7954 518.5944 1592.7824 18.2110 -254675.9562 25406.2156 51.1148 0.0000 0.0000 -226928.2426 0.0000 -226928.2426 -226928.2426 0.0000 19208.9318 -2165.9530 609237.9502 19208.9318 -2165.9530 LINE MINIMIZER BRACKET: DX 0.00124863 0.000546139 DU -32.5157 6.25718 DUDX -51850.5 -87.8539 22748.4 PRESSURE: 1382 19068.9 -40.2741 -24.1348 4.57661 19227.5 21.8668 -19.5938 4.43355 19332.8 GPRESSURE: 1382 -2001.89 -23.7869 16.5939 26.4766 -2213.32 25.3865 14.1614 76.0285 -2280.99 ENERGY: 1382 161.4130 518.9712 1592.7924 18.2274 -254678.3605 25407.6828 51.1186 0.0000 0.0000 -226928.1552 0.0000 -226928.1552 -226928.1552 0.0000 19209.7422 -2165.4018 609237.9502 19209.7422 -2165.4018 LINE MINIMIZER BRACKET: DX 0.00124863 5.46139e-05 DU -32.5157 0.0874227 DUDX -51850.5 -87.8539 2188.59 PRESSURE: 1383 19068.4 -40.2213 -24.223 4.6422 19227 21.9478 -19.6872 4.50838 19331.7 GPRESSURE: 1383 -2002.03 -23.6749 16.4999 26.5022 -2213.76 25.5899 14.1854 76.3315 -2281.85 ENERGY: 1383 160.8547 518.6309 1592.7833 18.2126 -254676.1264 25406.3677 51.1152 0.0000 0.0000 -226928.1621 0.0000 -226928.1621 -226928.1621 0.0000 19209.0272 -2165.8832 609237.9502 19209.0272 -2165.8832 LINE MINIMIZER BRACKET: DX 0.00124863 5.46139e-06 DU -32.5157 0.0804644 DUDX -51850.5 -87.8539 139.783 PRESSURE: 1384 19068.3 -40.2066 -24.2347 4.65834 19226.9 21.9552 -19.6979 4.5144 19331.6 GPRESSURE: 1384 -2002.07 -23.6537 16.4879 26.5138 -2213.83 25.6096 14.1845 76.3562 -2281.95 ENERGY: 1384 160.8013 518.5980 1592.7825 18.2112 -254675.9982 25406.2290 51.1148 0.0000 0.0000 -226928.2614 0.0000 -226928.2614 -226928.2614 0.0000 19208.9369 -2165.9505 609237.9502 19208.9369 -2165.9505 LINE MINIMIZER BRACKET: DX 5.46139e-07 4.91525e-06 DU -0.0187987 0.0992631 DUDX -87.8539 -64.8963 139.783 PRESSURE: 1385 19068.3 -40.2049 -24.2349 4.65989 19226.9 21.9587 -19.6993 4.51786 19331.6 GPRESSURE: 1385 -2002.07 -23.6537 16.4864 26.5174 -2213.81 25.6107 14.1814 76.3613 -2281.95 ENERGY: 1385 160.8066 518.6013 1592.7825 18.2113 -254676.0117 25406.2477 51.1149 0.0000 0.0000 -226928.2474 0.0000 -226928.2474 -226928.2474 0.0000 19208.9474 -2165.9426 609237.9502 19208.9474 -2165.9426 LINE MINIMIZER BRACKET: DX 5.46139e-07 4.91525e-07 DU -0.0187987 0.0140252 DUDX -87.8539 -64.8963 -44.2177 PRESSURE: 1386 19068.3 -40.2067 -24.2346 4.65832 19226.9 21.9549 -19.6979 4.51404 19331.6 GPRESSURE: 1386 -2002.07 -23.6538 16.488 26.5138 -2213.83 25.6093 14.1845 76.3559 -2281.95 ENERGY: 1386 160.8013 518.5980 1592.7825 18.2112 -254675.9983 25406.2290 51.1148 0.0000 0.0000 -226928.2615 0.0000 -226928.2615 -226928.2615 0.0000 19208.9369 -2165.9505 609237.9502 19208.9369 -2165.9505 LINE MINIMIZER REDUCING GRADIENT FROM 50389.3 TO 50.3893 PRESSURE: 1387 19096.6 -34.6512 -26.0241 9.97617 19249.6 17.2525 -20.9645 -0.0345042 19348.6 GPRESSURE: 1387 -1973.96 -16.8839 12.0726 27.8887 -2193.59 14.4738 18.4414 63.1598 -2271.13 ENERGY: 1387 170.0486 521.3154 1593.4277 18.0596 -254757.3084 25451.5330 51.2090 0.0000 0.0000 -226951.7152 0.0000 -226951.7152 -226951.7152 0.0000 19231.5849 -2146.2294 609237.9502 19231.5849 -2146.2294 PRESSURE: 1388 19125.7 -31.1016 -25.9044 13.2889 19271.8 12.5656 -20.3218 -4.56381 19364.3 GPRESSURE: 1388 -1942.5 -11.6252 8.97359 28.1171 -2172.09 4.05154 24.0612 50.2252 -2259.29 ENERGY: 1388 240.6499 552.2966 1597.8464 24.5767 -254809.8697 25512.7870 51.4833 0.0000 0.0000 -226830.2300 0.0000 -226830.2300 -226830.2300 0.0000 19253.9495 -2124.6283 609237.9502 19253.9495 -2124.6283 LINE MINIMIZER BRACKET: DX 0.0018885 0.0018885 DU -23.4537 121.485 DUDX -50389.3 25767.7 102612 PRESSURE: 1389 19087 -36.2857 -25.6132 8.42229 19242.1 18.7611 -20.7298 1.42197 19343 GPRESSURE: 1389 -1983.7 -19.012 13.4446 27.5616 -2200.37 18.1343 16.8548 67.5942 -2274.85 ENERGY: 1389 160.1072 517.2185 1592.7139 17.3724 -254733.0589 25434.5716 51.1570 0.0000 0.0000 -226959.9183 0.0000 -226959.9183 -226959.9183 0.0000 19224.0259 -2152.9743 609237.9502 19224.0259 -2152.9743 LINE MINIMIZER BRACKET: DX 0.00125134 0.000637158 DU -31.6568 8.20313 DUDX -50389.3 -134.82 25767.7 PRESSURE: 1390 19088 -36.1186 -25.6588 8.58012 19242.8 18.619 -20.7588 1.28644 19343.6 GPRESSURE: 1390 -1982.71 -18.7981 13.3066 27.5909 -2199.69 17.7766 17.009 67.1676 -2274.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 160.7874 517.4816 1592.7624 17.4069 -254735.5960 25436.1874 51.1613 0.0000 0.0000 -226959.8090 0.0000 -226959.8090 -226959.8090 0.0000 19224.7959 -2152.2949 609237.9502 19224.7959 -2152.2949 LINE MINIMIZER BRACKET: DX 0.00125134 6.37158e-05 DU -31.6568 0.109294 DUDX -50389.3 -134.82 2446.89 PRESSURE: 1391 19087.1 -36.2763 -25.6189 8.43114 19242.1 18.7548 -20.7337 1.41739 19343 GPRESSURE: 1391 -1983.59 -18.9972 13.4291 27.5582 -2200.29 18.1069 16.8668 67.5644 -2274.81 ENERGY: 1391 160.1721 517.2434 1592.7185 17.3755 -254733.2824 25434.7308 51.1574 0.0000 0.0000 -226959.8847 0.0000 -226959.8847 -226959.8847 0.0000 19224.1100 -2152.8976 609237.9502 19224.1100 -2152.8976 LINE MINIMIZER BRACKET: DX 0.00125134 6.37158e-06 DU -31.6568 0.0336572 DUDX -50389.3 -134.82 123.387 PRESSURE: 1392 19087 -36.283 -25.6115 8.42526 19242.1 18.7606 -20.7283 1.42318 19343 GPRESSURE: 1392 -1983.68 -19.009 13.4461 27.5632 -2200.36 18.1332 16.8588 67.5941 -2274.85 ENERGY: 1392 160.1136 517.2210 1592.7144 17.3727 -254733.0753 25434.5872 51.1571 0.0000 0.0000 -226959.9093 0.0000 -226959.9093 -226959.9093 0.0000 19224.0333 -2152.9674 609237.9502 19224.0333 -2152.9674 LINE MINIMIZER BRACKET: DX 0.00125134 6.37158e-07 DU -31.6568 0.00901801 DUDX -50389.3 -134.82 -108.961 PRESSURE: 1393 19087 -36.2858 -25.613 8.42225 19242.1 18.7607 -20.7297 1.42199 19343 GPRESSURE: 1393 -1983.7 -19.012 13.445 27.5616 -2200.37 18.1341 16.8548 67.5943 -2274.85 ENERGY: 1393 160.1072 517.2185 1592.7139 17.3724 -254733.0584 25434.5715 51.1570 0.0000 0.0000 -226959.9178 0.0000 -226959.9178 -226959.9178 0.0000 19224.0258 -2152.9744 609237.9502 19224.0258 -2152.9744 LINE MINIMIZER REDUCING GRADIENT FROM 47767.8 TO 47.7678 PRESSURE: 1394 19090.9 -43.4332 -23.648 1.19664 19230.8 23.3895 -18.2515 6.28053 19356.1 GPRESSURE: 1394 -1983.94 -26.776 20.1137 17.2855 -2222.39 21.6153 23.1792 72.0318 -2260.34 ENERGY: 1394 175.1447 520.4078 1593.2296 18.2579 -254816.9577 25478.0316 51.2769 0.0000 0.0000 -226980.6091 0.0000 -226980.6091 -226980.6091 0.0000 19225.9146 -2155.5554 609237.9502 19225.9146 -2155.5554 PRESSURE: 1395 19093 -53.1342 -22.7723 -8.57874 19218.3 26.9089 -16.8632 10.0264 19369 GPRESSURE: 1395 -1983.95 -36.5282 24.733 5.42552 -2244.93 23.6734 27.5225 74.8522 -2244.44 ENERGY: 1395 253.5553 553.3273 1595.6107 23.7622 -254874.2004 25535.9403 51.5585 0.0000 0.0000 -226860.4462 0.0000 -226860.4462 -226860.4462 0.0000 19226.7929 -2157.7733 609237.9502 19226.7929 -2157.7733 LINE MINIMIZER BRACKET: DX 0.00189919 0.00189919 DU -20.6913 120.163 DUDX -47767.8 26050.8 100720 PRESSURE: 1396 19089.7 -40.6116 -24.2199 4.04644 19234.9 21.8745 -19.003 4.68469 19351.5 GPRESSURE: 1396 -1983.84 -23.8063 17.9882 21.0935 -2214.53 20.5292 21.167 70.6491 -2265.56 ENERGY: 1396 162.5881 515.8905 1592.8315 17.3992 -254790.3985 25461.1609 51.2162 0.0000 0.0000 -226989.3121 0.0000 -226989.3121 -226989.3121 0.0000 19225.4013 -2154.6437 609237.9502 19225.4013 -2154.6437 LINE MINIMIZER BRACKET: DX 0.00122962 0.000669574 DU -29.3942 8.70295 DUDX -47767.8 -84.998 26050.8 PRESSURE: 1397 19089.9 -40.8844 -24.1514 3.77023 19234.5 22.0335 -18.9178 4.85162 19352 GPRESSURE: 1397 -1983.84 -24.0973 18.2176 20.7141 -2215.32 20.6463 21.3844 70.7953 -2265.04 ENERGY: 1397 163.4884 516.1750 1592.8607 17.4588 -254793.2075 25462.7655 51.2214 0.0000 0.0000 -226989.2376 0.0000 -226989.2376 -226989.2376 0.0000 19225.4617 -2154.7331 609237.9502 19225.4617 -2154.7331 LINE MINIMIZER BRACKET: DX 0.00122962 6.69574e-05 DU -29.3942 0.0744247 DUDX -47767.8 -84.998 2522.07 PRESSURE: 1398 19089.7 -40.6435 -24.2189 4.01373 19234.9 21.8878 -19.0014 4.69849 19351.6 GPRESSURE: 1398 -1983.84 -23.842 18.0064 21.0495 -2214.62 20.5373 21.182 70.66 -2265.51 ENERGY: 1398 162.6746 515.9173 1592.8343 17.4049 -254790.7201 25461.3218 51.2167 0.0000 0.0000 -226989.3504 0.0000 -226989.3504 -226989.3504 0.0000 19225.4034 -2154.6556 609237.9502 19225.4034 -2154.6556 LINE MINIMIZER BRACKET: DX 6.69574e-06 6.02616e-05 DU -0.0383882 0.112813 DUDX -84.998 175.772 2522.07 PRESSURE: 1399 19089.7 -40.6359 -24.2185 4.02102 19234.9 21.8889 -19.0009 4.70005 19351.6 GPRESSURE: 1399 -1983.84 -23.835 18.0037 21.0596 -2214.62 20.5413 21.1828 70.6602 -2265.51 ENERGY: 1399 162.6659 515.9146 1592.8340 17.4043 -254790.6873 25461.3028 51.2166 0.0000 0.0000 -226989.3490 0.0000 -226989.3490 -226989.3490 0.0000 19225.4028 -2154.6557 609237.9502 19225.4028 -2154.6557 LINE MINIMIZER BRACKET: DX 6.69574e-07 6.02616e-05 DU -0.00144047 0.112813 DUDX 149.647 175.772 2522.07 PRESSURE: 1400 19089.7 -40.6438 -24.2189 4.0138 19234.9 21.8877 -19.0015 4.69842 19351.6 GPRESSURE: 1400 -1983.99 -23.8261 17.951 21.215 -2214.58 20.6145 21.5786 70.3786 -2265.17 TIMING: 1400 CPU: 4.55381, 0.00312433/step Wall: 4.55381, 0.00312433/step, 0.000520722 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 162.6746 515.9173 1592.8343 17.4049 -254790.7217 25461.3218 51.2167 0.0000 0.0000 -226989.3521 0.0000 -226989.3521 -226989.3521 0.0000 19225.4032 -2154.5802 609237.9502 19225.4032 -2154.5802 LINE MINIMIZER REDUCING GRADIENT FROM 49689.1 TO 49.6891 PRESSURE: 1401 19105.3 -29.2775 -35.0006 15.3883 19249 22.1279 -29.2927 5.09214 19354.9 GPRESSURE: 1401 -1973.68 -16.0772 3.88614 35.826 -2209.96 26.7588 6.37728 66.7805 -2264.82 ENERGY: 1401 167.5307 519.9034 1593.2605 18.8631 -254863.0728 25497.1444 51.3397 0.0000 0.0000 -227015.0310 0.0000 -227015.0310 -227015.0310 0.0000 19236.4130 -2149.4875 609237.9502 19236.4130 -2149.4875 PRESSURE: 1402 19120.2 -18.7637 -46.5281 25.9089 19261.1 21.8087 -40.331 4.92495 19359.6 GPRESSURE: 1402 -1962.03 -8.98305 -11.0253 50.161 -2206.18 32.1911 -9.55224 62.1617 -2261.61 ENERGY: 1402 224.6070 547.9331 1596.2296 24.9970 -254910.6729 25545.8461 51.6085 0.0000 0.0000 -226919.4515 0.0000 -226919.4515 -226919.4515 0.0000 19246.9968 -2143.2740 609237.9502 19246.9968 -2143.2740 LINE MINIMIZER BRACKET: DX 0.00172252 0.00172252 DU -25.6789 95.5795 DUDX -49689.1 20105.6 91106.3 PRESSURE: 1403 19100.9 -32.4623 -31.8223 12.2002 19245.2 22.0883 -26.2554 5.0079 19353.8 GPRESSURE: 1403 -1976.77 -18.2327 8.02029 31.652 -2211.18 25.0196 10.8278 67.8892 -2265.15 ENERGY: 1403 160.8242 516.2836 1592.8506 17.9732 -254844.8410 25485.6158 51.2894 0.0000 0.0000 -227020.0043 0.0000 -227020.0043 -227020.0043 0.0000 19233.3274 -2151.0337 609237.9502 19233.3274 -2151.0337 LINE MINIMIZER BRACKET: DX 0.00122796 0.000494559 DU -30.6522 4.9733 DUDX -49689.1 -84.0433 20105.6 PRESSURE: 1404 19101.4 -32.1355 -32.1334 12.5263 19245.6 22.099 -26.5534 5.02463 19353.9 GPRESSURE: 1404 -1976.46 -18.0096 7.61451 32.0701 -2211.03 25.1999 10.3886 67.7878 -2265.13 ENERGY: 1404 161.3015 516.5554 1592.8815 18.0449 -254846.7040 25486.7259 51.2939 0.0000 0.0000 -227019.9011 0.0000 -227019.9011 -227019.9011 0.0000 19233.6447 -2150.8744 609237.9502 19233.6447 -2150.8744 LINE MINIMIZER BRACKET: DX 0.00122796 4.94559e-05 DU -30.6522 0.10325 DUDX -49689.1 -84.0433 1929.21 PRESSURE: 1405 19101 -32.4266 -31.8534 12.2365 19245.3 22.0994 -26.2851 5.01804 19353.8 GPRESSURE: 1405 -1976.74 -18.2083 7.98213 31.6938 -2211.15 25.0489 10.7851 67.8867 -2265.14 ENERGY: 1405 160.8700 516.3098 1592.8536 17.9802 -254844.9918 25485.7305 51.2899 0.0000 0.0000 -227019.9579 0.0000 -227019.9579 -227019.9579 0.0000 19233.3688 -2151.0076 609237.9502 19233.3688 -2151.0076 LINE MINIMIZER BRACKET: DX 0.00122796 4.94559e-06 DU -30.6522 0.046457 DUDX -49689.1 -84.0433 117.484 PRESSURE: 1406 19101 -32.4553 -31.827 12.207 19245.2 22.0949 -26.2609 5.01559 19353.8 GPRESSURE: 1406 -1976.77 -18.2254 8.01603 31.6571 -2211.17 25.0302 10.8193 67.8957 -2265.14 ENERGY: 1406 160.8287 516.2862 1592.8509 17.9739 -254844.8323 25485.6310 51.2895 0.0000 0.0000 -227019.9722 0.0000 -227019.9722 -227019.9722 0.0000 19233.3381 -2151.0241 609237.9502 19233.3381 -2151.0241 LINE MINIMIZER BRACKET: DX 0.00122796 4.94559e-07 DU -30.6522 0.0320683 DUDX -49689.1 -84.0433 -63.7854 PRESSURE: 1407 19100.9 -32.4625 -31.8221 12.2003 19245.2 22.0881 -26.2553 5.00794 19353.8 GPRESSURE: 1407 -1976.77 -18.2328 8.02048 31.652 -2211.18 25.0194 10.8279 67.8892 -2265.15 ENERGY: 1407 160.8242 516.2836 1592.8506 17.9732 -254844.8422 25485.6158 51.2894 0.0000 0.0000 -227020.0054 0.0000 -227020.0054 -227020.0054 0.0000 19233.3275 -2151.0335 609237.9502 19233.3275 -2151.0335 LINE MINIMIZER REDUCING GRADIENT FROM 46993.8 TO 46.9938 PRESSURE: 1408 19126.1 -30.8375 -25.9101 13.7898 19282.2 20.8439 -20.2339 3.76184 19388.4 GPRESSURE: 1408 -1961.18 -17.8984 13.224 34.4983 -2182.82 30.7017 16.6748 61.0095 -2236.26 ENERGY: 1408 167.6957 519.0373 1593.1493 18.0831 -254913.6603 25515.3542 51.3774 0.0000 0.0000 -227048.9634 0.0000 -227048.9634 -227048.9634 0.0000 19265.5699 -2126.7540 609237.9502 19265.5699 -2126.7540 PRESSURE: 1409 19151.2 -29.6651 -20.3625 14.9276 19320.3 20.2166 -14.5777 3.13155 19422.7 GPRESSURE: 1409 -1943.62 -17.882 17.6024 37.3121 -2152.22 36.4647 21.8696 54.1527 -2206.21 ENERGY: 1409 219.0155 543.5618 1595.0837 21.6010 -254959.5813 25557.0027 51.5966 0.0000 0.0000 -226971.7200 0.0000 -226971.7200 -226971.7200 0.0000 19298.0780 -2100.6835 609237.9502 19298.0780 -2100.6835 LINE MINIMIZER BRACKET: DX 0.00173959 0.00173959 DU -28.9579 77.2433 DUDX -46993.8 13759.3 75078.4 PRESSURE: 1410 19120.4 -31.1676 -27.2231 13.466 19273.7 21.0683 -21.5708 3.98654 19380.7 GPRESSURE: 1410 -1964.88 -17.9442 12.1218 33.8551 -2189.39 29.4038 15.3974 62.5689 -2242.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 162.2487 516.5039 1592.9162 17.7576 -254900.0702 25507.6319 51.3460 0.0000 0.0000 -227051.6659 0.0000 -227051.6659 -227051.6659 0.0000 19258.2714 -2132.3715 609237.9502 19258.2714 -2132.3715 LINE MINIMIZER BRACKET: DX 0.00134598 0.000393601 DU -31.6605 2.70256 DUDX -46993.8 -46.901 13759.3 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 51635.7 TO 51.6357 PRESSURE: 1411 19116.2 -35.6871 -48.61 8.87359 19230.5 16.5318 -43.3638 -0.757956 19300.5 GPRESSURE: 1411 -1977.21 -11.5726 -11.0162 29.621 -2239.77 17.7128 -7.03818 57.6966 -2349.51 ENERGY: 1411 274.2080 548.9329 1593.0460 18.1830 -254927.3157 25500.6492 51.4231 0.0000 0.0000 -226940.8735 0.0000 -226940.8735 -226940.8735 0.0000 19215.7318 -2188.8315 609237.9502 19215.7318 -2188.8315 LINE MINIMIZER BRACKET: DX 0 0.0025687 DU 0 110.792 DUDX -51635.7 -51635.7 138133 PRESSURE: 1412 19122.2 -32.114 -32.5636 12.5012 19264.8 20.0771 -27.0232 2.94012 19363.3 GPRESSURE: 1412 -1964.8 -16.0262 6.45551 32.9626 -2199.48 26.6627 9.88961 61.5991 -2267.04 ENERGY: 1412 158.7631 513.3206 1592.4743 17.0511 -254907.7654 25505.0398 51.3242 0.0000 0.0000 -227069.7922 0.0000 -227069.7922 -227069.7922 0.0000 19250.0981 -2143.7749 609237.9502 19250.0981 -2143.7749 LINE MINIMIZER BRACKET: DX 0.000699802 0.0018689 DU -18.1263 128.919 DUDX -51635.7 -139.117 138133 PRESSURE: 1413 19122.3 -32.4054 -34.0514 12.2041 19262.1 19.7841 -28.5416 2.63281 19358.1 GPRESSURE: 1413 -1965.23 -15.537 4.8612 32.6868 -2202.64 25.877 8.34023 61.2991 -2274.12 ENERGY: 1413 162.1480 513.9782 1592.4098 16.9629 -254909.7929 25504.4366 51.3238 0.0000 0.0000 -227068.5335 0.0000 -227068.5335 -227068.5335 0.0000 19247.4809 -2147.3281 609237.9502 19247.4809 -2147.3281 LINE MINIMIZER BRACKET: DX 0.000699802 0.00018689 DU -18.1263 1.25873 DUDX -51635.7 -139.117 13647.5 PRESSURE: 1414 19122.2 -32.1436 -32.7067 12.4707 19264.5 20.0447 -27.1691 2.90731 19362.8 GPRESSURE: 1414 -1964.85 -15.9802 6.30253 32.935 -2199.79 26.5817 9.74095 61.57 -2267.73 ENERGY: 1414 159.0198 513.3576 1592.4668 17.0404 -254907.9962 25504.9804 51.3241 0.0000 0.0000 -227069.8071 0.0000 -227069.8071 -227069.8071 0.0000 19249.8411 -2144.1236 609237.9502 19249.8411 -2144.1236 LINE MINIMIZER BRACKET: DX 1.8689e-05 0.000168201 DU -0.0148851 1.27361 DUDX -139.117 1238.95 13647.5 PRESSURE: 1415 19122.2 -32.1347 -32.6604 12.4799 19264.6 20.0547 -27.1216 2.91603 19363 GPRESSURE: 1415 -1964.82 -15.9919 6.35044 32.9419 -2199.69 26.6052 9.78985 61.5765 -2267.52 ENERGY: 1415 158.9397 513.3457 1592.4690 17.0436 -254907.8851 25505.0007 51.3241 0.0000 0.0000 -227069.7622 0.0000 -227069.7622 -227069.7622 0.0000 19249.9271 -2144.0085 609237.9502 19249.9271 -2144.0085 LINE MINIMIZER BRACKET: DX 5.68798e-06 0.000168201 DU -0.0448906 1.27361 DUDX 819.523 1238.95 13647.5 PRESSURE: 1416 19122.2 -32.1438 -32.7065 12.4707 19264.5 20.0449 -27.1691 2.90729 19362.8 GPRESSURE: 1416 -1964.85 -15.9805 6.30272 32.935 -2199.79 26.5818 9.74095 61.57 -2267.73 ENERGY: 1416 159.0198 513.3576 1592.4668 17.0404 -254907.9963 25504.9804 51.3241 0.0000 0.0000 -227069.8073 0.0000 -227069.8073 -227069.8073 0.0000 19249.8412 -2144.1235 609237.9502 19249.8412 -2144.1235 LINE MINIMIZER REDUCING GRADIENT FROM 34595.2 TO 34.5952 PRESSURE: 1417 19112.7 -44.6874 -1.0611 -0.506362 19248 1.31792 3.64335 -16.1455 19371.1 GPRESSURE: 1417 -1983.22 -22.5048 41.3571 20.9091 -2223.39 4.89238 43.2074 37.8546 -2273.1 ENERGY: 1417 216.3818 541.1146 1595.4956 22.7182 -254961.0015 25482.4151 51.3254 0.0000 0.0000 -227051.5508 0.0000 -227051.5508 -227051.5508 0.0000 19243.9453 -2159.9024 609237.9502 19243.9453 -2159.9024 LINE MINIMIZER BRACKET: DX 0 0.00385797 DU 0 18.2565 DUDX -34595.2 -34595.2 43449.9 PRESSURE: 1418 19119.8 -37.7973 -18.301 6.62465 19259.5 12.2623 -13.1287 -5.01728 19367.9 GPRESSURE: 1418 -1971.11 -18.9633 22.2998 27.5204 -2207.72 17.5187 25.097 51.6215 -2268.57 ENERGY: 1418 164.6756 515.3631 1592.4066 17.3050 -254932.9594 25492.9737 51.2716 0.0000 0.0000 -227098.9639 0.0000 -227098.9639 -227098.9639 0.0000 19249.0678 -2149.1326 609237.9502 19249.0678 -2149.1326 LINE MINIMIZER BRACKET: DX 0.00169688 0.0021611 DU -29.1566 47.4131 DUDX -34595.2 135.462 43449.9 PRESSURE: 1419 19120.2 -37.2275 -19.6937 7.21401 19260.1 13.0611 -14.4863 -4.20527 19367.5 GPRESSURE: 1419 -1970.33 -18.6597 20.7534 28.0685 -2206.74 18.4575 23.6158 52.6456 -2268.4 ENERGY: 1419 162.7205 514.4423 1592.3045 17.1154 -254930.6069 25494.0257 51.2731 0.0000 0.0000 -227098.7255 0.0000 -227098.7255 -227098.7255 0.0000 19249.2713 -2148.4898 609237.9502 19249.2713 -2148.4898 LINE MINIMIZER BRACKET: DX 0.000169688 0.0021611 DU -0.238383 47.4131 DUDX -3323.42 135.462 43449.9 PRESSURE: 1420 19119.9 -37.7472 -18.4357 6.67744 19259.5 12.3432 -13.2608 -4.93624 19367.8 GPRESSURE: 1420 -1963.01 -17.4657 25.2434 30.2814 -2206.95 15.6363 24.8961 52.4077 -2268.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 164.4662 515.2638 1592.3953 17.2844 -254932.7914 25493.0799 51.2717 0.0000 0.0000 -227099.0301 0.0000 -227099.0301 -227099.0301 0.0000 19249.0796 -2146.0636 609237.9502 19249.0796 -2146.0636 LINE MINIMIZER BRACKET: DX 0.000152719 1.69688e-05 DU -0.304576 0.066193 DUDX -3323.42 -210.21 135.462 PRESSURE: 1421 19119.9 -37.756 -18.42 6.66904 19259.5 12.3397 -13.2452 -4.93998 19367.9 GPRESSURE: 1421 -1963.01 -17.4719 25.2596 30.2731 -2206.95 15.6321 24.9146 52.404 -2268.22 ENERGY: 1421 164.4870 515.2736 1592.3964 17.2865 -254932.7675 25493.0687 51.2717 0.0000 0.0000 -227098.9836 0.0000 -227098.9836 -227098.9836 0.0000 19249.0848 -2146.0620 609237.9502 19249.0848 -2146.0620 LINE MINIMIZER BRACKET: DX 0.000152719 1.69688e-06 DU -0.304576 0.0464767 DUDX -3323.42 -210.21 -175.585 PRESSURE: 1422 19119.9 -37.7473 -18.4353 6.67748 19259.5 12.3434 -13.2609 -4.93629 19367.8 GPRESSURE: 1422 -1963.01 -17.4658 25.2438 30.2815 -2206.95 15.6364 24.896 52.4077 -2268.23 ENERGY: 1422 164.4662 515.2638 1592.3953 17.2844 -254932.7922 25493.0798 51.2717 0.0000 0.0000 -227099.0310 0.0000 -227099.0310 -227099.0310 0.0000 19249.0796 -2146.0636 609237.9502 19249.0796 -2146.0636 LINE MINIMIZER REDUCING GRADIENT FROM 64039.3 TO 64.0393 PRESSURE: 1423 19123.1 -21.6884 -43.8936 21.9888 19242.1 3.18746 -38.7838 -14.3189 19340.6 GPRESSURE: 1423 -1962.57 -8.84815 -15.5285 52.6257 -2223.02 16.2053 -14.6843 43.0755 -2298.21 ENERGY: 1423 246.2382 559.1527 1592.8918 21.5903 -254994.5694 25466.4593 51.2064 0.0000 0.0000 -227057.0308 0.0000 -227057.0308 -227057.0308 0.0000 19235.2761 -2161.2671 609237.9502 19235.2761 -2161.2671 LINE MINIMIZER BRACKET: DX 0 0.00322635 DU 0 42.0002 DUDX -64039.3 -64039.3 90005.4 PRESSURE: 1424 19122.8 -30.6746 -28.3351 13.441 19254.2 8.47551 -23.1876 -8.8976 19358.6 GPRESSURE: 1424 -1961.19 -13.9197 9.16703 39.6352 -2211.13 15.8262 9.47243 48.4861 -2278.52 ENERGY: 1424 162.9313 518.9363 1592.0059 18.0040 -254962.5507 25477.5233 51.1823 0.0000 0.0000 -227141.9677 0.0000 -227141.9677 -227141.9677 0.0000 19245.1682 -2150.2789 609237.9502 19245.1682 -2150.2789 LINE MINIMIZER BRACKET: DX 0.00134065 0.0018857 DU -42.9367 84.9369 DUDX -64039.3 -117.168 90005.4 PRESSURE: 1425 19123 -29.7156 -29.7884 14.3559 19253.2 7.93359 -24.6456 -9.45574 19357 GPRESSURE: 1425 -1961.12 -13.411 6.82415 40.9508 -2211.99 15.8528 7.20091 47.9342 -2280.22 ENERGY: 1425 166.7655 521.1094 1592.0199 18.2218 -254966.2736 25475.8529 51.1768 0.0000 0.0000 -227141.1272 0.0000 -227141.1272 -227141.1272 0.0000 19244.4078 -2151.1133 609237.9502 19244.4078 -2151.1133 LINE MINIMIZER BRACKET: DX 0.00134065 0.00018857 DU -42.9367 0.840496 DUDX -64039.3 -117.168 8885.67 PRESSURE: 1426 19122.8 -30.5739 -28.4697 13.5359 19254.1 8.42527 -23.3215 -8.95113 19358.4 GPRESSURE: 1426 -1961.18 -13.8643 8.94292 39.7706 -2211.2 15.8304 9.25435 48.4344 -2278.7 ENERGY: 1426 163.2697 519.1351 1592.0066 18.0244 -254962.9395 25477.3543 51.1817 0.0000 0.0000 -227141.9678 0.0000 -227141.9678 -227141.9678 0.0000 19245.0922 -2150.3613 609237.9502 19245.0922 -2150.3613 LINE MINIMIZER BRACKET: DX 1.8857e-05 0.000169713 DU -7.17959e-05 0.840567 DUDX -117.168 782.974 8885.67 LINE MINIMIZER REDUCING GRADIENT FROM 73805.3 TO 73.8053 PRESSURE: 1427 19060.9 -49.3727 -24.8298 -5.91577 19248.9 13.8528 -18.8401 -3.49326 19342.6 GPRESSURE: 1427 -2042.89 -41.3311 16.4767 25.3403 -2216.1 30.353 5.56992 62.4692 -2294.91 ENERGY: 1427 217.4342 544.5628 1594.9037 22.5179 -255037.8661 25463.7597 51.1320 0.0000 0.0000 -227143.5559 0.0000 -227143.5559 -227143.5559 0.0000 19217.4624 -2184.6334 609237.9502 19217.4624 -2184.6334 PRESSURE: 1428 18994.5 -68.6123 -19.9815 -25.8109 19239.3 22.4207 -13.1505 5.1061 19318.4 GPRESSURE: 1428 -2128.63 -66.5156 25.1066 11.8972 -2229.14 46.6793 2.33062 78.2294 -2319.09 ENERGY: 1428 474.3050 650.4156 1602.1776 41.3070 -255075.8925 25487.8992 51.4664 0.0000 0.0000 -226768.3218 0.0000 -226768.3218 -226768.3218 0.0000 19184.0574 -2225.6202 609237.9502 19184.0574 -2225.6202 LINE MINIMIZER BRACKET: DX 0.00264246 0.00264246 DU -1.58807 375.234 DUDX -73805.3 71560.7 212165 PRESSURE: 1429 19092.2 -39.9241 -26.8937 3.85749 19252.1 10.6564 -21.3235 -6.70703 19351.4 GPRESSURE: 1429 -2001.73 -27.8424 12.5704 32.3574 -2212.37 22.89 7.36584 55.1374 -2285.89 ENERGY: 1429 164.8652 521.8562 1592.4307 18.3832 -255005.2762 25465.7610 51.1087 0.0000 0.0000 -227190.8712 0.0000 -227190.8712 -227190.8712 0.0000 19231.8965 -2166.6634 609237.9502 19231.8965 -2166.6634 LINE MINIMIZER BRACKET: DX 0.00133224 0.00131023 DU -48.9034 47.3153 DUDX -73805.3 145.871 71560.7 PRESSURE: 1430 19095.3 -39.0005 -27.0806 4.81401 19252.4 10.3681 -21.5527 -6.99443 19352.2 GPRESSURE: 1430 -1997.62 -26.4784 12.1899 33.0643 -2212.13 22.1417 7.55035 54.4114 -2285.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 162.3449 520.6718 1592.2701 18.1696 -255001.4521 25466.4912 51.1116 0.0000 0.0000 -227190.3929 0.0000 -227190.3929 -227190.3929 0.0000 19233.2880 -2164.9432 609237.9502 19233.2880 -2164.9432 LINE MINIMIZER BRACKET: DX 0.000133224 0.00131023 DU -0.478259 47.3153 DUDX -7201.65 145.871 71560.7 PRESSURE: 1431 19092.5 -39.8279 -26.9148 3.95785 19252.1 10.6294 -21.3482 -6.73127 19351.5 GPRESSURE: 1431 -2001.31 -27.7035 12.5278 32.4335 -2212.34 22.8182 7.38176 55.0698 -2285.81 ENERGY: 1431 164.5897 521.7286 1592.4136 18.3601 -255004.8903 25465.8303 51.1089 0.0000 0.0000 -227190.8591 0.0000 -227190.8591 -227190.8591 0.0000 19232.0392 -2166.4871 609237.9502 19232.0392 -2166.4871 LINE MINIMIZER BRACKET: DX 1.33224e-05 0.00131023 DU -0.0120592 47.3153 DUDX -588.114 145.871 71560.7 PRESSURE: 1432 19092.2 -39.9174 -26.9038 3.86459 19252.1 10.651 -21.3332 -6.71298 19351.4 GPRESSURE: 1432 -2001.7 -27.8328 12.5586 32.3606 -2212.36 22.8799 7.36108 55.1279 -2285.89 ENERGY: 1432 164.8374 521.8433 1592.4289 18.3809 -255005.2587 25465.7696 51.1087 0.0000 0.0000 -227190.8898 0.0000 -227190.8898 -227190.8898 0.0000 19231.9070 -2166.6496 609237.9502 19231.9070 -2166.6496 LINE MINIMIZER BRACKET: DX 1.19901e-05 1.33224e-06 DU -0.030675 0.0186159 DUDX -588.114 72.3306 145.871 LINE MINIMIZER REDUCING GRADIENT FROM 72023.4 TO 72.0234 PRESSURE: 1433 19091.9 -24.8161 -60.4767 18.743 19213.6 9.12075 -53.195 -8.29672 19294.1 GPRESSURE: 1433 -2005.34 -5.64843 -20.5162 49.7343 -2273.36 22.1837 -17.6834 49.5578 -2358.58 ENERGY: 1433 231.6542 533.2058 1593.5223 20.0646 -255072.9060 25463.2310 51.1159 0.0000 0.0000 -227180.1122 0.0000 -227180.1122 -227180.1122 0.0000 19199.8702 -2212.4248 609237.9502 19199.8702 -2212.4248 LINE MINIMIZER BRACKET: DX 0 0.00266189 DU 0 10.7776 DUDX -72023.4 -72023.4 80188.1 PRESSURE: 1434 19094.2 -32.5822 -42.1063 11.0946 19234.3 10.0637 -35.7264 -7.32463 19325.2 GPRESSURE: 1434 -2001.45 -17.3271 -2.38063 40.593 -2240.5 22.7028 -3.70058 52.6897 -2319.36 ENERGY: 1434 165.4238 518.0251 1592.5012 18.0530 -255041.5217 25460.1815 51.0679 0.0000 0.0000 -227236.2692 0.0000 -227236.2692 -227236.2692 0.0000 19217.8848 -2187.1050 609237.9502 19217.8848 -2187.1050 LINE MINIMIZER BRACKET: DX 0.00126011 0.00140178 DU -45.3794 56.157 DUDX -72023.4 -86.8344 80188.1 PRESSURE: 1435 19094.2 -31.7801 -43.8704 11.8845 19232.3 9.97535 -37.3994 -7.41448 19322.1 GPRESSURE: 1435 -2001.64 -16.1511 -4.11492 41.5123 -2243.73 22.6564 -5.01524 52.3887 -2323.2 ENERGY: 1435 168.9296 518.6250 1592.5585 18.1391 -255045.1160 25460.0438 51.0683 0.0000 0.0000 -227235.7517 0.0000 -227235.7517 -227235.7517 0.0000 19216.1902 -2189.5239 609237.9502 19216.1902 -2189.5239 LINE MINIMIZER BRACKET: DX 0.00126011 0.000140178 DU -45.3794 0.517469 DUDX -72023.4 -86.8344 7930.54 PRESSURE: 1436 19094.2 -32.4957 -42.2835 11.181 19234.1 10.0518 -35.8938 -7.33547 19324.9 GPRESSURE: 1436 -2001.47 -17.2027 -2.55749 40.6908 -2240.83 22.6938 -3.83271 52.6555 -2319.75 ENERGY: 1436 165.7433 518.0759 1592.5064 18.0605 -255041.9129 25460.1603 51.0679 0.0000 0.0000 -227236.2985 0.0000 -227236.2985 -227236.2985 0.0000 19217.7110 -2187.3503 609237.9502 19217.7110 -2187.3503 LINE MINIMIZER BRACKET: DX 1.40178e-05 0.000126161 DU -0.0293283 0.546797 DUDX -86.8344 714.646 7930.54 PRESSURE: 1437 19094.2 -32.5107 -42.2541 11.1645 19234.1 10.0583 -35.8645 -7.32936 19324.9 GPRESSURE: 1437 -2001.47 -17.2211 -2.52556 40.6738 -2240.79 22.7021 -3.80766 52.6661 -2319.69 ENERGY: 1437 165.7022 518.0693 1592.5058 18.0595 -255041.8345 25460.1619 51.0679 0.0000 0.0000 -227236.2679 0.0000 -227236.2679 -227236.2679 0.0000 19217.7381 -2187.3145 609237.9502 19217.7381 -2187.3145 LINE MINIMIZER BRACKET: DX 1.78452e-06 0.000126161 DU -0.030622 0.546797 DUDX 612.744 714.646 7930.54 PRESSURE: 1438 19094.2 -32.4956 -42.2837 11.1809 19234.1 10.0519 -35.8938 -7.33546 19324.9 GPRESSURE: 1438 -2001.47 -17.2027 -2.55766 40.6907 -2240.83 22.6938 -3.83274 52.6556 -2319.75 ENERGY: 1438 165.7433 518.0759 1592.5064 18.0605 -255041.9130 25460.1603 51.0679 0.0000 0.0000 -227236.2986 0.0000 -227236.2986 -227236.2986 0.0000 19217.7108 -2187.3504 609237.9502 19217.7108 -2187.3504 LINE MINIMIZER REDUCING GRADIENT FROM 70036.9 TO 70.0369 PRESSURE: 1439 19095.9 -41.6778 -17.4045 1.66683 19234.9 -5.23009 -9.41562 -22.6669 19347.7 GPRESSURE: 1439 -2008.72 -28.8856 32.3286 33.2336 -2264.74 5.4838 36.5252 30.798 -2300.56 ENERGY: 1439 202.0581 530.4246 1592.4894 18.7798 -255088.5635 25454.5730 51.0215 0.0000 0.0000 -227239.2170 0.0000 -227239.2170 -227239.2170 0.0000 19226.1754 -2191.3376 609237.9502 19226.1754 -2191.3376 PRESSURE: 1440 19088.6 -53.7811 5.54489 -10.7645 19223.2 -20.6786 15.1381 -38.1636 19361.3 GPRESSURE: 1440 -2023.71 -44.2058 66.2114 22.7964 -2297.87 -15.4953 76.1211 5.10902 -2294.48 TIMING: 1440 CPU: 4.67907, 0.00313162/step Wall: 4.67907, 0.00313162/step, 0.000487141 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 398.2839 608.5240 1598.2067 28.7510 -255117.4467 25467.8472 51.2133 0.0000 0.0000 -226964.6208 0.0000 -226964.6208 -226964.6208 0.0000 19224.3806 -2205.3553 609237.9502 19224.3806 -2205.3553 LINE MINIMIZER BRACKET: DX 0.00204416 0.00204416 DU -2.91839 274.596 DUDX -70036.9 66878.1 200963 PRESSURE: 1441 19096.2 -36.8115 -29.3377 6.69532 19236.2 2.28628 -22.1313 -15.1249 19337.5 GPRESSURE: 1441 -2002.75 -24.6862 17.9212 36.0266 -2247.58 10.7415 19.7779 38.3209 -2313.37 ENERGY: 1441 164.0214 516.2491 1591.6892 17.2311 -255067.9709 25454.9290 51.0145 0.0000 0.0000 -227272.8368 0.0000 -227272.8368 -227272.8368 0.0000 19223.3026 -2187.9004 609237.9502 19223.3026 -2187.9004 LINE MINIMIZER BRACKET: DX 0.00104344 0.00100072 DU -36.5382 33.6198 DUDX -70036.9 6.10803 66878.1 LINE MINIMIZER REDUCING GRADIENT FROM 52400.3 TO 52.4003 PRESSURE: 1442 19107.6 -19.1417 -51.4399 23.3153 19242.8 16.047 -42.2447 -1.35207 19315 GPRESSURE: 1442 -1992.3 -12.0355 -6.84468 56.6912 -2246.56 28.1571 -12.0993 57.9763 -2345.71 ENERGY: 1442 206.6910 538.1693 1593.1621 18.5342 -255120.0088 25450.0600 50.9901 0.0000 0.0000 -227262.4022 0.0000 -227262.4022 -227262.4022 0.0000 19221.7726 -2194.8542 609237.9502 19221.7726 -2194.8542 LINE MINIMIZER BRACKET: DX 0 0.00278131 DU 0 10.4346 DUDX -52400.3 -52400.3 59713.1 PRESSURE: 1443 19103.6 -28.3783 -39.6258 14.6369 19240.5 8.34973 -31.4917 -9.05593 19328 GPRESSURE: 1443 -1995.8 -18.6952 6.48302 45.7795 -2245.29 18.6554 5.06772 47.2809 -2327.04 ENERGY: 1443 161.4988 516.6120 1591.6524 16.8753 -255094.4670 25450.1019 50.9628 0.0000 0.0000 -227306.7639 0.0000 -227306.7639 -227306.7639 0.0000 19224.0265 -2189.3779 609237.9502 19224.0265 -2189.3779 LINE MINIMIZER BRACKET: DX 0.00129774 0.00148357 DU -33.9271 44.3617 DUDX -52400.3 -6.18771 59713.1 LINE MINIMIZER REDUCING GRADIENT FROM 52411.1 TO 52.4111 PRESSURE: 1444 19057.6 -43.2554 -39.6762 -1.45643 19222.5 -0.952457 -29.7895 -18.5072 19307.2 GPRESSURE: 1444 -2053.29 -38.5388 -0.673227 22.2199 -2264.5 9.30517 3.04792 37.6091 -2352.03 ENERGY: 1444 203.2384 532.1090 1594.0903 17.8773 -255154.9169 25449.7451 50.9634 0.0000 0.0000 -227306.8933 0.0000 -227306.8933 -227306.8933 0.0000 19195.7909 -2223.2721 609237.9502 19195.7909 -2223.2721 PRESSURE: 1445 19000.7 -60.2392 -40.1977 -19.6525 19199.8 -11.3943 -28.5614 -29.1006 19277.8 GPRESSURE: 1445 -2121.11 -60.2254 -8.4194 -3.37292 -2290.07 -1.1151 0.564643 26.8738 -2385.15 ENERGY: 1445 397.9277 606.8128 1599.7859 25.0884 -255199.1593 25468.9100 51.1914 0.0000 0.0000 -227049.4430 0.0000 -227049.4430 -227049.4430 0.0000 19159.4415 -2265.4452 609237.9502 19159.4415 -2265.4452 LINE MINIMIZER BRACKET: DX 0.00246497 0.00246497 DU -0.129456 257.45 DUDX -52411.1 52304.1 156512 PRESSURE: 1446 19082 -35.5581 -39.5901 6.84773 19232 3.80511 -30.5789 -13.6765 19318.7 GPRESSURE: 1446 -2023.24 -28.3676 2.99745 34.2781 -2254.16 14.0756 4.13421 42.5596 -2338.54 ENERGY: 1446 163.3047 516.8893 1592.4278 16.5952 -255126.7361 25447.4760 50.9346 0.0000 0.0000 -227339.1084 0.0000 -227339.1084 -227339.1084 0.0000 19210.9075 -2205.3147 609237.9502 19210.9075 -2205.3147 LINE MINIMIZER BRACKET: DX 0.00123372 0.00123125 DU -32.3445 32.215 DUDX -52411.1 3.77957 52304.1 LINE MINIMIZER REDUCING GRADIENT FROM 52175.7 TO 52.1757 PRESSURE: 1447 19089.5 -8.04474 -32.7751 32.8691 19241.3 18.7501 -22.6172 1.07007 19324.7 GPRESSURE: 1447 -2014.6 1.40459 2.73447 55.8125 -2251.08 30.37 18.6071 56.9263 -2337.76 ENERGY: 1447 199.8883 528.6130 1594.6314 20.7872 -255175.2287 25442.4636 50.8946 0.0000 0.0000 -227337.9506 0.0000 -227337.9506 -227337.9506 0.0000 19218.4979 -2201.1455 609237.9502 19218.4979 -2201.1455 LINE MINIMIZER BRACKET: DX 0 0.00261743 DU 0 1.1578 DUDX -52175.7 -52175.7 52966.5 PRESSURE: 1448 19086.9 -21.2217 -36.219 20.4452 19237.3 11.3053 -26.6392 -6.27404 19322.4 GPRESSURE: 1448 -2017.76 -13.1739 3.00614 45.3778 -2251.41 22.4707 11.4672 49.9429 -2337.21 ENERGY: 1448 162.2797 515.0693 1592.8399 17.4866 -255153.5498 25442.0707 50.8781 0.0000 0.0000 -227372.9256 0.0000 -227372.9256 -227372.9256 0.0000 19215.5410 -2202.1272 609237.9502 19215.5410 -2202.1272 LINE MINIMIZER BRACKET: DX 0.00129771 0.00131972 DU -33.8172 34.975 DUDX -52175.7 58.6568 52966.5 PRESSURE: 1449 19086.5 -22.5967 -36.5504 19.1444 19236.8 10.5565 -27.0278 -7.01123 19322.1 GPRESSURE: 1449 -2018.2 -14.6556 3.02547 44.302 -2251.57 21.6542 10.753 49.2258 -2337.25 ENERGY: 1449 160.6878 514.5730 1592.7353 17.2936 -255151.0811 25442.3568 50.8805 0.0000 0.0000 -227372.5541 0.0000 -227372.5541 -227372.5541 0.0000 19215.1630 -2202.3394 609237.9502 19215.1630 -2202.3394 LINE MINIMIZER BRACKET: DX 0.000129771 0.00131972 DU -0.371423 34.975 DUDX -5158.92 58.6568 52966.5 PRESSURE: 1450 19086.9 -21.3591 -36.2508 20.3153 19237.3 11.2212 -26.6779 -6.35857 19322.4 GPRESSURE: 1450 -2017.82 -13.3244 3.00907 45.2716 -2251.42 22.3798 11.3913 49.8586 -2337.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 162.1036 515.0129 1592.8288 17.4663 -255153.3230 25442.0929 50.8783 0.0000 0.0000 -227372.9403 0.0000 -227372.9403 -227372.9403 0.0000 19215.4990 -2202.1534 609237.9502 19215.4990 -2202.1534 LINE MINIMIZER BRACKET: DX 0.000116794 1.29771e-05 DU -0.386195 0.0147724 DUDX -5158.92 -463.065 58.6568 PRESSURE: 1451 19086.9 -21.3322 -36.2485 20.3408 19237.3 11.2426 -26.6738 -6.33651 19322.4 GPRESSURE: 1451 -2017.79 -13.2934 3.00593 45.2911 -2251.41 22.4041 11.4027 49.8816 -2337.22 ENERGY: 1451 162.1288 515.0209 1592.8304 17.4692 -255153.3074 25442.0927 50.8783 0.0000 0.0000 -227372.8871 0.0000 -227372.8871 -227372.8871 0.0000 19215.5150 -2202.1388 609237.9502 19215.5150 -2202.1388 LINE MINIMIZER BRACKET: DX 0.000116794 1.87624e-06 DU -0.386195 0.0531871 DUDX -5158.92 -463.065 -387.733 PRESSURE: 1452 19086.9 -21.3591 -36.2508 20.3154 19237.3 11.2215 -26.6779 -6.3585 19322.4 GPRESSURE: 1452 -2017.82 -13.3244 3.00904 45.2716 -2251.42 22.3801 11.3912 49.8587 -2337.22 ENERGY: 1452 162.1036 515.0129 1592.8288 17.4663 -255153.3219 25442.0928 50.8783 0.0000 0.0000 -227372.9393 0.0000 -227372.9393 -227372.9393 0.0000 19215.4991 -2202.1533 609237.9502 19215.4991 -2202.1533 LINE MINIMIZER REDUCING GRADIENT FROM 45441.8 TO 45.4418 PRESSURE: 1453 19064.3 -35.7526 -35.1174 4.49156 19240.4 4.59006 -25.0344 -12.8268 19315.7 GPRESSURE: 1453 -2042.8 -30.4414 6.68186 23.0036 -2257.79 11.9286 14.3766 46.0752 -2349.41 ENERGY: 1453 188.9808 523.8312 1591.6850 19.9821 -255192.4341 25441.4469 50.7501 0.0000 0.0000 -227375.7580 0.0000 -227375.7580 -227375.7580 0.0000 19206.8011 -2216.6652 609237.9502 19206.8011 -2216.6652 PRESSURE: 1454 19033.7 -54.376 -36.6293 -15.5582 19237.5 -3.28646 -26.0362 -20.5469 19303 GPRESSURE: 1454 -2075.85 -51.1198 7.74236 -2.89466 -2270.94 0.378103 14.6235 41.3533 -2367.95 ENERGY: 1454 336.0043 571.9744 1592.8907 27.4099 -255218.1910 25453.4534 50.7945 0.0000 0.0000 -227185.6639 0.0000 -227185.6639 -227185.6639 0.0000 19191.4285 -2238.2452 609237.9502 19191.4285 -2238.2452 LINE MINIMIZER BRACKET: DX 0.00218675 0.00218675 DU -2.81874 190.094 DUDX -45441.8 42847.7 130972 PRESSURE: 1455 19076.3 -28.2178 -35.3631 12.7213 19239.7 7.95731 -25.5283 -9.53864 19319.7 GPRESSURE: 1455 -2029.66 -21.6813 5.19817 34.2861 -2253.84 17.133 13.2519 48.024 -2342.69 ENERGY: 1455 160.8042 514.7093 1591.9510 18.1628 -255175.1001 25440.1982 50.7908 0.0000 0.0000 -227398.4839 0.0000 -227398.4839 -227398.4839 0.0000 19211.8784 -2208.7260 609237.9502 19211.8784 -2208.7260 LINE MINIMIZER BRACKET: DX 0.00112531 0.00106144 DU -25.5446 22.7258 DUDX -45441.8 -17.8258 42847.7 LINE MINIMIZER REDUCING GRADIENT FROM 44023.6 TO 44.0236 PRESSURE: 1456 19075.6 -15.2355 -37.1306 23.7747 19225.2 9.4875 -26.56 -7.49478 19322.7 GPRESSURE: 1456 -2032.57 -0.908934 6.73658 46.0208 -2281.05 11.4752 17.1216 49.6456 -2342.01 ENERGY: 1456 196.9774 526.4535 1593.1646 20.8690 -255219.6200 25441.3117 50.6535 0.0000 0.0000 -227390.1903 0.0000 -227390.1903 -227390.1903 0.0000 19207.8255 -2218.5469 609237.9502 19207.8255 -2218.5469 LINE MINIMIZER BRACKET: DX 0 0.00268772 DU 0 8.29362 DUDX -44023.6 -44023.6 50005 PRESSURE: 1457 19077.4 -21.5071 -36.3357 18.5313 19233.5 8.87392 -26.1568 -8.38253 19322.1 GPRESSURE: 1457 -2029.58 -11.5156 5.8488 40.2441 -2265.68 14.7754 15.0062 49.0961 -2341.37 ENERGY: 1457 160.2883 512.7287 1591.6624 18.4322 -255198.4134 25438.4968 50.6942 0.0000 0.0000 -227426.1107 0.0000 -227426.1107 -227426.1107 0.0000 19210.9852 -2212.2089 609237.9502 19210.9852 -2212.2089 LINE MINIMIZER BRACKET: DX 0.00125583 0.00143189 DU -27.6269 35.9205 DUDX -44023.6 55.0807 50005 PRESSURE: 1458 19077.4 -22.1295 -36.2628 17.9978 19234.1 8.80187 -26.118 -8.47924 19321.9 GPRESSURE: 1458 -2029.48 -12.4953 5.7663 39.6828 -2264.41 15.0363 14.8159 49.0129 -2341.42 ENERGY: 1458 158.9700 512.3351 1591.6190 18.3241 -255196.2866 25438.4944 50.7013 0.0000 0.0000 -227425.8428 0.0000 -227425.8428 -227425.8428 0.0000 19211.1525 -2211.7711 609237.9502 19211.1525 -2211.7711 LINE MINIMIZER BRACKET: DX 0.000125583 0.00143189 DU -0.267976 35.9205 DUDX -4345.59 55.0807 50005 PRESSURE: 1459 19077.4 -21.5797 -36.3283 18.4672 19233.5 8.87197 -26.1519 -8.38699 19322.1 GPRESSURE: 1459 -2029.56 -11.6247 5.84299 40.1777 -2265.55 14.8078 14.9906 49.0908 -2341.36 ENERGY: 1459 160.1427 512.6834 1591.6573 18.4206 -255198.1857 25438.5036 50.6949 0.0000 0.0000 -227426.0831 0.0000 -227426.0831 -227426.0831 0.0000 19211.0086 -2212.1572 609237.9502 19211.0086 -2212.1572 LINE MINIMIZER BRACKET: DX 1.25583e-05 0.00143189 DU -0.027691 35.9205 DUDX -384.739 55.0807 50005 PRESSURE: 1460 19077.4 -21.5072 -36.3305 18.5307 19233.5 8.87752 -26.1509 -8.37919 19322.1 GPRESSURE: 1460 -2031.44 -11.3917 4.45911 39.2007 -2268.83 16.6144 13.1642 49.0191 -2341.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 160.2736 512.7241 1591.6619 18.4311 -255198.3697 25438.5008 50.6943 0.0000 0.0000 -227426.0840 0.0000 -227426.0840 -227426.0840 0.0000 19210.9894 -2213.8483 609237.9502 19210.9894 -2213.8483 LINE MINIMIZER BRACKET: DX 1.25583e-06 0.00143189 DU -0.0267827 35.9205 DUDX 11.1311 55.0807 50005 PRESSURE: 1461 19077.4 -21.5063 -36.3357 18.5309 19233.5 8.87457 -26.1561 -8.38281 19322.1 GPRESSURE: 1461 -2031.44 -11.389 4.45395 39.2027 -2268.85 16.6086 13.1592 49.0177 -2341.28 ENERGY: 1461 160.2883 512.7287 1591.6624 18.4322 -255198.4020 25438.4969 50.6942 0.0000 0.0000 -227426.0993 0.0000 -227426.0993 -227426.0993 0.0000 19210.9850 -2213.8563 609237.9502 19210.9850 -2213.8563 LINE MINIMIZER REDUCING GRADIENT FROM 38131.3 TO 38.1313 PRESSURE: 1462 19042.7 -32.0585 -44.7564 6.50756 19202.3 -0.518233 -33.2206 -17.374 19337.9 GPRESSURE: 1462 -2083.86 -20.5348 -8.42329 24.509 -2311.04 6.50358 13.741 37.4276 -2327.96 ENERGY: 1462 207.9553 526.4860 1594.5814 17.9039 -255242.5875 25442.4212 50.5859 0.0000 0.0000 -227402.6538 0.0000 -227402.6538 -227402.6538 0.0000 19194.3085 -2240.9519 609237.9502 19194.3085 -2240.9519 LINE MINIMIZER BRACKET: DX 0 0.00291372 DU 0 23.4456 DUDX -38131.3 -38131.3 54201.9 PRESSURE: 1463 19064.2 -25.1586 -39.8022 14.2703 19221.8 5.21561 -29.0642 -11.8747 19329.8 GPRESSURE: 1463 -2051.86 -14.5196 -0.824821 33.8144 -2284.72 12.6955 13.3987 44.5205 -2334.5 ENERGY: 1463 160.4924 510.7566 1592.4664 17.3479 -255218.8333 25438.0699 50.6130 0.0000 0.0000 -227449.0870 0.0000 -227449.0870 -227449.0870 0.0000 19205.2830 -2223.6936 609237.9502 19205.2830 -2223.6936 LINE MINIMIZER BRACKET: DX 0.001203 0.00171072 DU -22.9877 46.4333 DUDX -38131.3 -38.6621 54201.9 PRESSURE: 1464 19062.2 -25.7587 -40.2984 13.5842 19220 4.67392 -29.4801 -12.392 19330.7 GPRESSURE: 1464 -2054.91 -15.0363 -1.58141 32.9681 -2287.18 12.1093 13.4316 43.8526 -2333.68 ENERGY: 1464 162.7490 511.3460 1592.6261 17.2915 -255221.5288 25438.2406 50.6056 0.0000 0.0000 -227448.6701 0.0000 -227448.6701 -227448.6701 0.0000 19204.3251 -2225.2582 609237.9502 19204.3251 -2225.2582 LINE MINIMIZER BRACKET: DX 0.001203 0.000171072 DU -22.9877 0.416909 DUDX -38131.3 -38.6621 5382.79 PRESSURE: 1465 19064 -25.2108 -39.8596 14.2103 19221.7 5.16717 -29.1133 -11.9211 19329.9 GPRESSURE: 1465 -2052.17 -14.5621 -0.906913 33.7356 -2284.96 12.6402 13.3923 44.4586 -2334.41 ENERGY: 1465 160.6931 510.8058 1592.4819 17.3412 -255219.1017 25438.0811 50.6122 0.0000 0.0000 -227449.0864 0.0000 -227449.0864 -227449.0864 0.0000 19205.1903 -2223.8463 609237.9502 19205.1903 -2223.8463 LINE MINIMIZER BRACKET: DX 0.001203 1.71072e-05 DU -22.9877 0.00060285 DUDX -38131.3 -38.6621 503.429 LINE MINIMIZER REDUCING GRADIENT FROM 35773.5 TO 35.7735 PRESSURE: 1466 19093.7 -8.38743 -38.5165 29.4909 19239.8 20.7964 -26.0906 4.08995 19322.4 GPRESSURE: 1466 -2024.03 8.56502 -5.25051 47.1693 -2261.82 31.7941 19.8774 60.0458 -2355.23 ENERGY: 1466 202.2901 534.4774 1594.6988 19.4748 -255258.8860 25434.4559 50.5290 0.0000 0.0000 -227422.9600 0.0000 -227422.9600 -227422.9600 0.0000 19218.6353 -2213.6937 609237.9502 19218.6353 -2213.6937 LINE MINIMIZER BRACKET: DX 0 0.00325133 DU 0 26.1264 DUDX -35773.5 -35773.5 51425.9 PRESSURE: 1467 19077.7 -17.3337 -38.9595 21.457 19230.2 11.6865 -27.5264 -5.24645 19327.8 GPRESSURE: 1467 -2039.21 -4.37905 -2.16061 39.9698 -2274.06 20.6365 16.658 50.9448 -2341.56 ENERGY: 1467 158.9682 512.0897 1592.6653 16.5717 -255237.6883 25434.1540 50.5374 0.0000 0.0000 -227472.7021 0.0000 -227472.7021 -227472.7021 0.0000 19211.9136 -2218.2760 609237.9502 19211.9136 -2218.2760 LINE MINIMIZER BRACKET: DX 0.00132748 0.00192385 DU -23.6157 49.7421 DUDX -35773.5 52.8709 51425.9 PRESSURE: 1468 19076.4 -18.0566 -39.0253 20.7975 19229.4 11.0337 -27.6595 -5.91321 19328.1 GPRESSURE: 1468 -2040.42 -5.34694 -1.99832 39.3993 -2275.08 19.8367 16.3705 50.2996 -2340.77 ENERGY: 1468 157.9766 511.4396 1592.6007 16.5439 -255235.9944 25434.3928 50.5423 0.0000 0.0000 -227472.4985 0.0000 -227472.4985 -227472.4985 0.0000 19211.3099 -2218.7529 609237.9502 19211.3099 -2218.7529 LINE MINIMIZER BRACKET: DX 0.000132748 0.00192385 DU -0.20358 49.7421 DUDX -3518.23 52.8709 51425.9 PRESSURE: 1469 19077.6 -17.4032 -38.9605 21.3946 19230.1 11.6109 -27.534 -5.32365 19327.8 GPRESSURE: 1469 -2039.33 -4.47158 -2.13566 39.9205 -2274.17 20.5423 16.6333 50.8724 -2341.5 ENERGY: 1469 158.8574 512.0195 1592.6584 16.5679 -255237.5757 25434.1745 50.5379 0.0000 0.0000 -227472.7602 0.0000 -227472.7602 -227472.7602 0.0000 19211.8451 -2218.3332 609237.9502 19211.8451 -2218.3332 LINE MINIMIZER BRACKET: DX 0.000119473 1.32748e-05 DU -0.261655 0.0580742 DUDX -3518.23 -304.127 52.8709 PRESSURE: 1470 19077.6 -17.4029 -38.954 21.3941 19230.1 11.6208 -27.527 -5.31282 19327.8 GPRESSURE: 1470 -2039.32 -4.47114 -2.13049 39.9192 -2274.16 20.5571 16.643 50.8828 -2341.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 158.8684 512.0264 1592.6591 16.5682 -255237.5775 25434.1723 50.5378 0.0000 0.0000 -227472.7453 0.0000 -227472.7453 -227472.7453 0.0000 19211.8535 -2218.3264 609237.9502 19211.8535 -2218.3264 LINE MINIMIZER BRACKET: DX 0.000119473 1.32748e-06 DU -0.261655 0.0148781 DUDX -3518.23 -304.127 -268.503 PRESSURE: 1471 19077.6 -17.403 -38.9603 21.3945 19230.1 11.6106 -27.5341 -5.32354 19327.8 GPRESSURE: 1471 -2039.33 -4.47138 -2.13539 39.9205 -2274.17 20.542 16.6333 50.8725 -2341.5 ENERGY: 1471 158.8574 512.0195 1592.6584 16.5679 -255237.5755 25434.1745 50.5379 0.0000 0.0000 -227472.7600 0.0000 -227472.7600 -227472.7600 0.0000 19211.8450 -2218.3333 609237.9502 19211.8450 -2218.3333 LINE MINIMIZER REDUCING GRADIENT FROM 34750.4 TO 34.7504 PRESSURE: 1472 19044.7 -35.5239 -39.9919 2.05266 19193.4 1.95601 -27.0076 -14.7121 19314 GPRESSURE: 1472 -2085.33 -21.6475 -9.32034 13.8782 -2314.74 10.2272 21.1209 38.3232 -2365.82 ENERGY: 1472 194.3960 525.1286 1591.8824 18.0743 -255284.3343 25437.2100 50.5318 0.0000 0.0000 -227467.1112 0.0000 -227467.1112 -227467.1112 0.0000 19184.0404 -2255.2965 609237.9502 19184.0404 -2255.2965 LINE MINIMIZER BRACKET: DX 0 0.00262747 DU 0 5.6488 DUDX -34750.4 -34750.4 38981.9 PRESSURE: 1473 19062.9 -25.3828 -39.338 12.8388 19213.8 7.4965 -27.1798 -9.31158 19322 GPRESSURE: 1473 -2060.02 -12.0198 -5.30782 28.1982 -2292.1 16.1568 18.97 45.4004 -2352.27 ENERGY: 1473 160.6902 512.9464 1591.9557 16.7948 -255261.0708 25433.9578 50.5132 0.0000 0.0000 -227494.2127 0.0000 -227494.2127 -227494.2127 0.0000 19199.6059 -2234.7974 609237.9502 19199.6059 -2234.7974 LINE MINIMIZER BRACKET: DX 0.00123719 0.00139028 DU -21.4527 27.1015 DUDX -34750.4 -52.1018 38981.9 PRESSURE: 1474 19061.2 -26.3395 -39.3935 11.8184 19211.9 6.98797 -27.1504 -9.80671 19321.3 GPRESSURE: 1474 -2062.47 -12.923 -5.69104 26.818 -2294.25 15.6132 19.2094 44.737 -2353.57 ENERGY: 1474 162.5552 513.6315 1591.9147 16.8739 -255263.5790 25434.1141 50.5129 0.0000 0.0000 -227493.9768 0.0000 -227493.9768 -227493.9768 0.0000 19198.1290 -2236.7611 609237.9502 19198.1290 -2236.7611 LINE MINIMIZER BRACKET: DX 0.00123719 0.000139028 DU -21.4527 0.235924 DUDX -34750.4 -52.1018 3849.78 PRESSURE: 1475 19062.8 -25.4738 -39.3346 12.7421 19213.6 7.44028 -27.1671 -9.36672 19322 GPRESSURE: 1475 -2060.28 -12.1029 -5.33572 28.0622 -2292.32 16.0972 19.0061 45.3278 -2352.4 ENERGY: 1475 160.8616 513.0096 1591.9513 16.8022 -255261.3261 25433.9650 50.5132 0.0000 0.0000 -227494.2232 0.0000 -227494.2232 -227494.2232 0.0000 19199.4522 -2235.0005 609237.9502 19199.4522 -2235.0005 LINE MINIMIZER BRACKET: DX 1.39028e-05 0.000125125 DU -0.0105381 0.246462 DUDX -52.1018 338.005 3849.78 PRESSURE: 1476 19062.8 -25.4602 -39.3351 12.7569 19213.7 7.44571 -27.1689 -9.36048 19322 GPRESSURE: 1476 -2060.24 -12.0927 -5.33093 28.0844 -2292.29 16.1037 18.9993 45.3367 -2352.39 ENERGY: 1476 160.8350 512.9998 1591.9520 16.8011 -255261.3246 25433.9654 50.5132 0.0000 0.0000 -227494.2582 0.0000 -227494.2582 -227494.2582 0.0000 19199.4714 -2234.9745 609237.9502 19199.4714 -2234.9745 LINE MINIMIZER BRACKET: DX 1.17589e-05 2.14381e-06 DU -0.045541 0.0350029 DUDX -52.1018 277.745 338.005 PRESSURE: 1477 19062.8 -25.4472 -39.332 12.7696 19213.7 7.45476 -27.1665 -9.35162 19322 GPRESSURE: 1477 -2060.21 -12.0782 -5.32746 28.1018 -2292.27 16.1112 19.0007 45.3484 -2352.38 ENERGY: 1477 160.8204 512.9944 1591.9523 16.8005 -255261.2882 25433.9695 50.5132 0.0000 0.0000 -227494.2381 0.0000 -227494.2381 -227494.2381 0.0000 19199.4890 -2234.9528 609237.9502 19199.4890 -2234.9528 LINE MINIMIZER BRACKET: DX 1.17589e-06 2.14381e-06 DU -0.0201678 0.0350029 DUDX 244.74 277.745 338.005 PRESSURE: 1478 19062.8 -25.4602 -39.3349 12.757 19213.7 7.44578 -27.1689 -9.36062 19322 GPRESSURE: 1478 -2060.24 -12.0927 -5.33075 28.0845 -2292.29 16.1038 18.9994 45.3365 -2352.39 ENERGY: 1478 160.8350 512.9998 1591.9520 16.8011 -255261.3249 25433.9654 50.5132 0.0000 0.0000 -227494.2585 0.0000 -227494.2585 -227494.2585 0.0000 19199.4713 -2234.9746 609237.9502 19199.4713 -2234.9746 LINE MINIMIZER REDUCING GRADIENT FROM 38727.8 TO 38.7278 PRESSURE: 1479 19085.7 -16.4753 -32.7505 20.6071 19217.6 16.0863 -19.1127 -0.470317 19320.9 GPRESSURE: 1479 -2031.24 -1.6791 -4.88783 35.1131 -2286.66 24.5302 23.0009 56.2586 -2358.32 ENERGY: 1479 196.0382 525.8470 1591.4325 19.0451 -255307.2916 25438.4531 50.5644 0.0000 0.0000 -227485.9113 0.0000 -227485.9113 -227485.9113 0.0000 19208.0699 -2225.4100 609237.9502 19208.0699 -2225.4100 LINE MINIMIZER BRACKET: DX 0 0.00267126 DU 0 8.34723 DUDX -38727.8 -38727.8 44929 PRESSURE: 1480 19074.5 -20.4695 -36.0717 17.2223 19216.1 11.8243 -23.2241 -4.86771 19322 GPRESSURE: 1480 -2049.96 -5.84812 -3.49334 31.5336 -2290.64 22.1793 23.9079 52.5051 -2352.05 TIMING: 1480 CPU: 4.8049, 0.0031458/step Wall: 4.8049, 0.0031458/step, 0.000454393 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 161.3852 512.5311 1591.2927 17.1114 -255284.7008 25433.7457 50.5089 0.0000 0.0000 -227518.1259 0.0000 -227518.1259 -227518.1259 0.0000 19204.1980 -2230.8836 609237.9502 19204.1980 -2230.8836 LINE MINIMIZER BRACKET: DX 0.00123591 0.00143535 DU -23.8673 32.2146 DUDX -38727.8 1.8021 44929 LINE MINIMIZER REDUCING GRADIENT FROM 33820.4 TO 33.8204 PRESSURE: 1481 19078.2 -14.3236 -56.2317 22.4728 19213.9 12.2265 -42.8273 -4.23793 19319.9 GPRESSURE: 1481 -2052.1 2.86596 -28.6206 37.4914 -2300.37 26.2898 -7.15294 54.0733 -2363.76 ENERGY: 1481 193.4749 525.8395 1591.5526 19.7911 -255327.4856 25441.5120 50.5010 0.0000 0.0000 -227504.8145 0.0000 -227504.8145 -227504.8145 0.0000 19203.9921 -2238.7461 609237.9502 19203.9921 -2238.7461 LINE MINIMIZER BRACKET: DX 0 0.00284211 DU 0 13.3113 DUDX -33820.4 -33820.4 43251.9 PRESSURE: 1482 19077.3 -17.2808 -44.2405 20.0182 19216.1 12.0074 -31.1488 -4.58419 19321.9 GPRESSURE: 1482 -2049.89 -1.50664 -13.7998 34.6535 -2293.6 24.1206 11.0089 53.3675 -2356.26 ENERGY: 1482 159.6520 512.1037 1591.0495 17.5943 -255305.4443 25435.3145 50.4774 0.0000 0.0000 -227539.2529 0.0000 -227539.2529 -227539.2529 0.0000 19205.0721 -2233.2512 609237.9502 19205.0721 -2233.2512 LINE MINIMIZER BRACKET: DX 0.0012482 0.00159391 DU -21.1271 34.4384 DUDX -33820.4 11.4688 43251.9 LINE MINIMIZER REDUCING GRADIENT FROM 31098.6 TO 31.0986 PRESSURE: 1483 19076.3 -21.8553 -36.5454 14.4012 19232.7 10.0714 -23.3974 -6.25398 19316 GPRESSURE: 1483 -2063.37 -6.1964 -2.57318 28.7609 -2282.71 27.2149 23.2713 46.8005 -2366.87 ENERGY: 1483 186.7036 523.4709 1591.5060 18.5504 -255346.1771 25442.6564 50.4005 0.0000 0.0000 -227532.8893 0.0000 -227532.8893 -227532.8893 0.0000 19208.3139 -2237.6521 609237.9502 19208.3139 -2237.6521 LINE MINIMIZER BRACKET: DX 0 0.00285806 DU 0 6.36368 DUDX -31098.6 -31098.6 35575.2 PRESSURE: 1484 19077.9 -18.9542 -40.3975 17.8574 19224.7 10.8954 -27.2764 -5.57132 19319.9 GPRESSURE: 1484 -2055.16 -3.41177 -8.1743 32.1551 -2287.46 25.4322 17.1289 50.1331 -2360.19 ENERGY: 1484 157.8359 512.2842 1590.8036 17.5216 -255326.2221 25437.3466 50.4168 0.0000 0.0000 -227560.0134 0.0000 -227560.0134 -227560.0134 0.0000 19207.4939 -2234.2709 609237.9502 19207.4939 -2234.2709 LINE MINIMIZER BRACKET: DX 0.00133355 0.00152451 DU -20.7605 27.1242 DUDX -31098.6 -2.80547 35575.2 LINE MINIMIZER REDUCING GRADIENT FROM 35656 TO 35.656 PRESSURE: 1485 19060.7 -35.9968 -47.1123 -0.230648 19205.4 17.315 -33.7556 1.15663 19318.2 GPRESSURE: 1485 -2081.97 -26.1251 -12.5823 14.1957 -2323.19 38.3578 10.8821 53.9734 -2363.34 ENERGY: 1485 186.0538 519.1428 1591.8990 17.9462 -255374.9757 25447.3832 50.3211 0.0000 0.0000 -227562.2295 0.0000 -227562.2295 -227562.2295 0.0000 19194.7889 -2256.1662 609237.9502 19194.7889 -2256.1662 PRESSURE: 1486 19036.7 -55.3211 -57.1597 -20.5964 19179.9 23.9515 -43.567 8.10028 19312.6 GPRESSURE: 1486 -2114.66 -50.2217 -20.6611 -5.15086 -2364.71 51.2613 0.955694 57.2801 -2370.48 ENERGY: 1486 313.4795 560.1009 1596.2666 21.3529 -255410.7671 25468.2009 50.3809 0.0000 0.0000 -227400.9853 0.0000 -227400.9853 -227400.9853 0.0000 19176.3841 -2283.2822 609237.9502 19176.3841 -2283.2822 LINE MINIMIZER BRACKET: DX 0.00235344 0.00235344 DU -2.21611 161.244 DUDX -35656 33772.9 103067 PRESSURE: 1487 19070 -27.3967 -43.4374 8.87818 19215.6 14.1674 -30.1948 -2.1397 19319.6 GPRESSURE: 1487 -2068.11 -14.8468 -9.96901 23.1555 -2305.04 32.0686 14.3646 52.1794 -2361.25 ENERGY: 1487 159.8823 511.5970 1590.8999 17.3612 -255352.8416 25441.2031 50.3482 0.0000 0.0000 -227581.5499 0.0000 -227581.5499 -227581.5499 0.0000 19201.7095 -2244.8010 609237.9502 19201.7095 -2244.8010 LINE MINIMIZER BRACKET: DX 0.00120864 0.0011448 DU -21.5365 19.3204 DUDX -35656 -26.5875 33772.9 LINE MINIMIZER REDUCING GRADIENT FROM 35437.9 TO 35.4379 PRESSURE: 1488 19093.8 -21.3094 -34.347 14.2543 19230.4 0.880713 -20.7007 -15.2084 19323.5 GPRESSURE: 1488 -2033.08 -6.68938 2.2911 32.0036 -2300.16 14.8673 19.9852 34.3322 -2355.46 ENERGY: 1488 178.6930 518.7436 1592.2361 18.6225 -255392.6819 25445.6782 50.2179 0.0000 0.0000 -227588.4906 0.0000 -227588.4906 -227588.4906 0.0000 19215.8967 -2229.5652 609237.9502 19215.8967 -2229.5652 PRESSURE: 1489 19110.1 -16.627 -26.6651 18.2271 19240.9 -11.8262 -12.6168 -27.6983 19324.2 GPRESSURE: 1489 -2005.7 0.772411 12.4089 40.3725 -2301.22 -2.19267 23.5197 16.5075 -2353.82 ENERGY: 1489 280.4732 560.8018 1595.6568 23.8178 -255420.7215 25459.8534 50.2227 0.0000 0.0000 -227449.8958 0.0000 -227449.8958 -227449.8958 0.0000 19225.0792 -2220.2455 609237.9502 19225.0792 -2220.2455 LINE MINIMIZER BRACKET: DX 0.00225407 0.00225407 DU -6.94065 138.595 DUDX -35437.9 29263.9 93794.4 PRESSURE: 1490 19084 -23.9085 -38.2782 11.9767 19224.2 6.80908 -24.8168 -9.37986 19322.1 GPRESSURE: 1490 -2047.97 -10.3266 -2.96959 28.0379 -2301.6 22.633 17.7188 42.4054 -2357.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 159.8848 511.1452 1591.3588 17.5708 -255376.1397 25442.4706 50.2601 0.0000 0.0000 -227603.4494 0.0000 -227603.4494 -227603.4494 0.0000 19210.1116 -2235.7119 609237.9502 19210.1116 -2235.7119 LINE MINIMIZER BRACKET: DX 0.00123433 0.00101974 DU -21.8995 14.9588 DUDX -35437.9 -13.6025 29263.9 LINE MINIMIZER REDUCING GRADIENT FROM 31829.5 TO 31.8295 PRESSURE: 1491 19065 -26.4652 -41.7673 9.06738 19223.3 13.4124 -28.0408 -2.67974 19311.3 GPRESSURE: 1491 -2073.14 -9.01098 -3.01332 25.8564 -2301.54 28.62 9.69134 52.7998 -2375.02 ENERGY: 1491 177.2928 516.7580 1592.1583 19.9050 -255421.4997 25449.5431 50.1098 0.0000 0.0000 -227615.7327 0.0000 -227615.7327 -227615.7327 0.0000 19199.8667 -2249.8994 609237.9502 19199.8667 -2249.8994 PRESSURE: 1492 19040.3 -28.93 -46.028 6.25063 19217.4 20.6653 -32.0349 4.66985 19299.2 GPRESSURE: 1492 -2103.67 -8.10633 -4.39687 23.4193 -2308.34 35.3491 0.598904 63.7628 -2395.04 ENERGY: 1492 264.6764 552.3423 1595.6104 26.8012 -255456.0546 25465.9953 50.1346 0.0000 0.0000 -227500.4945 0.0000 -227500.4945 -227500.4945 0.0000 19185.6294 -2269.0171 609237.9502 19185.6294 -2269.0171 LINE MINIMIZER BRACKET: DX 0.00239615 0.00239615 DU -12.2833 115.238 DUDX -31829.5 21585.4 74591.2 PRESSURE: 1493 19073.3 -25.4457 -40.2763 10.2298 19224.3 10.6243 -26.6576 -5.50625 19315.9 GPRESSURE: 1493 -2062.32 -9.51868 -2.86273 26.746 -2300.75 26.101 13.0536 48.5059 -2367.65 ENERGY: 1493 161.8022 510.8991 1591.4385 18.3948 -255404.4726 25445.5868 50.1494 0.0000 0.0000 -227626.2018 0.0000 -227626.2018 -227626.2018 0.0000 19204.4962 -2243.5736 609237.9502 19204.4962 -2243.5736 LINE MINIMIZER BRACKET: DX 0.001428 0.000968152 DU -22.7524 10.4692 DUDX -31829.5 1.43911 21585.4 LINE MINIMIZER REDUCING GRADIENT FROM 32507.2 TO 32.5072 PRESSURE: 1494 19084.7 -35.5342 -33.9431 -0.12776 19223.1 6.49948 -19.6762 -9.47889 19297.2 GPRESSURE: 1494 -2052.13 -27.015 6.1324 16.0257 -2299.99 21.3218 15.2173 45.0553 -2390.87 ENERGY: 1494 180.8931 517.7367 1590.9654 17.5948 -255442.1766 25453.8994 49.9860 0.0000 0.0000 -227631.1011 0.0000 -227631.1011 -227631.1011 0.0000 19201.6897 -2247.6608 609237.9502 19201.6897 -2247.6608 PRESSURE: 1495 19091.3 -46.2348 -29.8011 -11.093 19217.6 3.17895 -14.8873 -12.6482 19272.4 GPRESSURE: 1495 -2046.77 -45.3939 12.4512 4.59873 -2304.14 17.0189 14.5078 41.9319 -2420.2 ENERGY: 1495 288.2121 551.7946 1591.9876 19.1786 -255469.5654 25470.9199 49.9383 0.0000 0.0000 -227497.5342 0.0000 -227497.5342 -227497.5342 0.0000 19193.7444 -2257.0384 609237.9502 19193.7444 -2257.0384 LINE MINIMIZER BRACKET: DX 0.00226628 0.00226628 DU -4.89928 133.567 DUDX -32507.2 28262.5 89718.8 PRESSURE: 1496 19080 -30.7739 -36.6013 4.75765 19224.2 8.31205 -22.6353 -7.73694 19306.7 GPRESSURE: 1496 -2056.23 -18.7711 2.30728 21.0841 -2299.7 23.4894 14.587 46.6178 -2379.32 ENERGY: 1496 161.1325 511.1349 1591.0017 17.6770 -255425.9535 25448.9812 50.0475 0.0000 0.0000 -227645.9788 0.0000 -227645.9788 -227645.9788 0.0000 19203.6426 -2245.0849 609237.9502 19203.6426 -2245.0849 LINE MINIMIZER BRACKET: DX 0.00121365 0.00105262 DU -19.7769 14.8776 DUDX -32507.2 -63.3732 28262.5 PRESSURE: 1497 19080.6 -31.2364 -36.3164 4.28296 19224.2 8.1207 -22.3199 -7.92231 19305.8 GPRESSURE: 1497 -2055.77 -19.5815 2.71468 20.5914 -2299.67 23.2616 14.6785 46.454 -2380.39 ENERGY: 1497 162.2553 511.5279 1590.9835 17.6460 -255427.6470 25449.3974 50.0402 0.0000 0.0000 -227645.7967 0.0000 -227645.7967 -227645.7967 0.0000 19203.5070 -2245.2806 609237.9502 19203.5070 -2245.2806 LINE MINIMIZER BRACKET: DX 0.00121365 0.000105262 DU -19.7769 0.182072 DUDX -32507.2 -63.3732 2761.28 PRESSURE: 1498 19080.1 -30.8201 -36.5683 4.70837 19224.2 8.29493 -22.599 -7.75298 19306.6 GPRESSURE: 1498 -2056.19 -18.8546 2.35429 21.0338 -2299.7 23.4658 14.6036 46.6028 -2379.42 ENERGY: 1498 161.2363 511.1715 1590.9997 17.6736 -255426.1200 25449.0275 50.0468 0.0000 0.0000 -227645.9645 0.0000 -227645.9645 -227645.9645 0.0000 19203.6310 -2245.1024 609237.9502 19203.6310 -2245.1024 LINE MINIMIZER BRACKET: DX 0.00121365 1.05262e-05 DU -19.7769 0.0142374 DUDX -32507.2 -63.3732 219.024 PRESSURE: 1499 19080 -30.7791 -36.5976 4.75202 19224.2 8.30772 -22.6305 -7.74319 19306.7 GPRESSURE: 1499 -2056.24 -18.7814 2.31274 21.0798 -2299.7 23.4788 14.592 46.6136 -2379.32 ENERGY: 1499 161.1428 511.1385 1591.0015 17.6766 -255425.9682 25448.9833 50.0474 0.0000 0.0000 -227645.9780 0.0000 -227645.9780 -227645.9780 0.0000 19203.6413 -2245.0861 609237.9502 19203.6413 -2245.0861 LINE MINIMIZER BRACKET: DX 0.00121365 1.05262e-06 DU -19.7769 0.000767689 DUDX -32507.2 -63.3732 -35.1734 PRESSURE: 1500 19080 -30.7746 -36.601 4.75749 19224.2 8.31195 -22.6355 -7.73764 19306.7 GPRESSURE: 1500 -2062.76 -16.0742 -3.00684 24.2852 -2300.48 25.2432 12.9278 46.3009 -2378.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 161.1325 511.1349 1591.0017 17.6770 -255425.9435 25448.9811 50.0475 0.0000 0.0000 -227645.9688 0.0000 -227645.9688 -227645.9688 0.0000 19203.6426 -2247.1882 609237.9502 19203.6426 -2247.1882 LINE MINIMIZER REDUCING GRADIENT FROM 36233.2 TO 36.2332 PRESSURE: 1501 19081.4 -33.6313 -39.1606 1.50742 19211.3 12.912 -24.309 -2.81019 19322.3 GPRESSURE: 1501 -2069.96 -23.0287 -5.34734 22.7886 -2323.66 30.1767 6.62289 48.8429 -2364.06 ENERGY: 1501 169.9478 517.2236 1591.3980 17.2323 -255463.1507 25455.5671 49.8921 0.0000 0.0000 -227661.8898 0.0000 -227661.8898 -227661.8898 0.0000 19204.9928 -2252.5627 609237.9502 19204.9928 -2252.5627 PRESSURE: 1502 19078.5 -36.9956 -43.0894 -2.24936 19194.8 17.4147 -27.353 2.01957 19333.3 GPRESSURE: 1502 -2081.03 -30.4238 -9.36329 20.9214 -2350.82 34.9335 -1.24601 50.9842 -2354.5 ENERGY: 1502 241.2074 548.2085 1594.2099 21.1335 -255489.9969 25469.3824 49.8735 0.0000 0.0000 -227565.9817 0.0000 -227565.9817 -227565.9817 0.0000 19202.1835 -2262.1145 609237.9502 19202.1835 -2262.1145 LINE MINIMIZER BRACKET: DX 0.00198687 0.00198687 DU -15.921 95.9081 DUDX -36233.2 20132.4 76284.4 PRESSURE: 1503 19081.4 -32.5576 -38.1173 2.72192 19216.3 11.3041 -23.5818 -4.53608 19317.2 GPRESSURE: 1503 -2066.95 -20.4693 -4.33 23.3613 -2314.92 28.4465 9.03645 48.0018 -2368.57 ENERGY: 1503 159.6116 512.1880 1590.9395 16.8762 -255451.0591 25452.4121 49.9320 0.0000 0.0000 -227669.0997 0.0000 -227669.0997 -227669.0997 0.0000 19204.9908 -2250.1462 609237.9502 19204.9908 -2250.1462 LINE MINIMIZER BRACKET: DX 0.00127627 0.000710603 DU -23.1308 7.20987 DUDX -36233.2 -26.4846 20132.4 LINE MINIMIZER REDUCING GRADIENT FROM 36163.2 TO 36.1632 PRESSURE: 1504 19082.6 -32.0945 -34.1439 2.82862 19247.9 12.883 -18.8555 -2.48011 19316.6 GPRESSURE: 1504 -2070.78 -18.2991 -0.760711 23.5916 -2282.68 21.0939 13.4852 45.6726 -2370.38 ENERGY: 1504 167.2759 517.9249 1591.8266 17.3948 -255485.2226 25456.3939 49.7813 0.0000 0.0000 -227684.6252 0.0000 -227684.6252 -227684.6252 0.0000 19215.7003 -2241.2812 609237.9502 19215.7003 -2241.2812 PRESSURE: 1505 19079.9 -31.4962 -29.1782 3.07311 19274 15.1314 -13.1343 0.243192 19312.9 GPRESSURE: 1505 -2079.17 -15.7861 2.92772 24.086 -2257.13 13.5388 18.122 42.9769 -2375.58 ENERGY: 1505 236.8630 549.2820 1594.6946 21.5383 -255509.0607 25467.0364 49.7669 0.0000 0.0000 -227589.8797 0.0000 -227589.8797 -227589.8797 0.0000 19222.2289 -2237.2936 609237.9502 19222.2289 -2237.2936 LINE MINIMIZER BRACKET: DX 0.001956 0.001956 DU -15.5255 94.7455 DUDX -36163.2 20243.4 76508.4 PRESSURE: 1506 19082.7 -32.2834 -35.6852 2.76616 19237.2 12.2326 -20.6669 -3.30169 19317.2 GPRESSURE: 1506 -2068.84 -19.1147 -2.04441 23.4668 -2293.47 23.7628 11.8587 46.5595 -2369.35 ENERGY: 1506 157.3418 512.9095 1591.2744 16.7990 -255474.1250 25454.2314 49.8198 0.0000 0.0000 -227691.7491 0.0000 -227691.7491 -227691.7491 0.0000 19212.3534 -2243.8858 609237.9502 19212.3534 -2243.8858 LINE MINIMIZER BRACKET: DX 0.00125346 0.000702536 DU -22.6494 7.12391 DUDX -36163.2 -28.9693 20243.4 LINE MINIMIZER REDUCING GRADIENT FROM 31617.6 TO 31.6176 PRESSURE: 1507 19090.1 -31.3645 -49.1113 3.65888 19222.5 20.942 -33.7012 5.99273 19322.3 GPRESSURE: 1507 -2070.39 -17.9165 -12.7767 28.6372 -2317.15 26.5184 -8.40662 54.268 -2373.72 ENERGY: 1507 174.7209 516.4835 1591.1193 17.6075 -255512.8432 25458.2083 49.7002 0.0000 0.0000 -227705.0035 0.0000 -227705.0035 -227705.0035 0.0000 19211.6266 -2253.7546 609237.9502 19211.6266 -2253.7546 PRESSURE: 1508 19091.1 -30.1784 -63.2816 4.81878 19204.3 28.8914 -47.4795 14.5289 19323.7 GPRESSURE: 1508 -2078.61 -16.1218 -24.4118 34.3854 -2345.68 28.353 -29.5005 60.9606 -2382.4 ENERGY: 1508 260.2947 544.3666 1592.3296 21.0683 -255541.4574 25468.3814 49.7210 0.0000 0.0000 -227605.2958 0.0000 -227605.2958 -227605.2958 0.0000 19206.3646 -2268.8945 609237.9502 19206.3646 -2268.8945 LINE MINIMIZER BRACKET: DX 0.00220348 0.00220348 DU -13.2545 99.7077 DUDX -31617.6 19550.2 70778.2 PRESSURE: 1509 19088 -31.756 -43.9103 3.27769 19228.6 17.6909 -28.6495 2.51916 19320.8 GPRESSURE: 1509 -2068.99 -18.4467 -8.57547 26.5766 -2307.51 25.5739 -0.570467 51.4447 -2371.52 ENERGY: 1509 160.0424 512.2359 1590.9956 16.9763 -255499.2387 25455.9905 49.7294 0.0000 0.0000 -227713.2686 0.0000 -227713.2686 -227713.2686 0.0000 19212.4532 -2249.3406 609237.9502 19212.4532 -2249.3406 LINE MINIMIZER BRACKET: DX 0.00136097 0.000842513 DU -21.5195 8.26504 DUDX -31617.6 -46.7547 19550.2 PRESSURE: 1510 19088.3 -31.7128 -44.4291 3.32045 19228 18.0269 -29.1544 2.87727 19320.9 GPRESSURE: 1510 -2069.1 -18.3919 -8.99335 26.786 -2308.43 25.681 -1.3523 51.74 -2371.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 161.0617 512.4995 1590.9981 17.0217 -255500.6593 25456.1648 49.7255 0.0000 0.0000 -227713.1879 0.0000 -227713.1879 -227713.1879 0.0000 19212.3985 -2249.7483 609237.9502 19212.3985 -2249.7483 LINE MINIMIZER BRACKET: DX 0.00136097 8.42513e-05 DU -21.5195 0.0806355 DUDX -31617.6 -46.7547 1910.89 PRESSURE: 1511 19088.1 -31.7528 -43.9519 3.27986 19228.5 17.7281 -28.6893 2.55745 19320.8 GPRESSURE: 1511 -2069.01 -18.443 -8.60607 26.5986 -2307.59 25.5888 -0.634578 51.4747 -2371.53 ENERGY: 1511 160.1398 512.2606 1590.9958 16.9807 -255499.3722 25456.0083 49.7290 0.0000 0.0000 -227713.2580 0.0000 -227713.2580 -227713.2580 0.0000 19212.4507 -2249.3780 609237.9502 19212.4507 -2249.3780 LINE MINIMIZER BRACKET: DX 0.00136097 8.42513e-06 DU -21.5195 0.0105788 DUDX -31617.6 -46.7547 148.987 PRESSURE: 1512 19088 -31.7553 -43.9127 3.2785 19228.6 17.6972 -28.6527 2.52399 19320.8 GPRESSURE: 1512 -2068.99 -18.4465 -8.57463 26.581 -2307.52 25.5787 -0.577722 51.4487 -2371.53 ENERGY: 1512 160.0521 512.2383 1590.9956 16.9768 -255499.2576 25455.9864 49.7293 0.0000 0.0000 -227713.2790 0.0000 -227713.2790 -227713.2790 0.0000 19212.4488 -2249.3485 609237.9502 19212.4488 -2249.3485 LINE MINIMIZER BRACKET: DX 8.42513e-07 7.58262e-06 DU -0.0104584 0.0210371 DUDX -46.7547 -27.1261 148.987 LINE MINIMIZER REDUCING GRADIENT FROM 34907.3 TO 34.9073 PRESSURE: 1513 19092.1 -32.1989 -34.5091 2.8162 19234.8 24.166 -18.4526 9.56664 19326.4 GPRESSURE: 1513 -2071.21 -20.9454 0.793448 26.0731 -2306.33 32.9749 6.00502 59.6532 -2372.84 ENERGY: 1513 166.8964 514.4945 1590.9206 17.1713 -255530.6932 25456.4858 49.6474 0.0000 0.0000 -227735.0772 0.0000 -227735.0772 -227735.0772 0.0000 19217.7206 -2250.1271 609237.9502 19217.7206 -2250.1271 PRESSURE: 1514 19094.1 -33.1021 -26.0698 1.89632 19239.4 31.3078 -9.21707 17.2848 19326.6 GPRESSURE: 1514 -2075.53 -23.7096 8.51004 25.2998 -2306.93 40.8157 11.006 68.4837 -2379.35 ENERGY: 1514 225.8765 538.5075 1592.7717 19.9349 -255551.8480 25463.6025 49.6658 0.0000 0.0000 -227661.4892 0.0000 -227661.4892 -227661.4892 0.0000 19220.0323 -2253.9404 609237.9502 19220.0323 -2253.9404 LINE MINIMIZER BRACKET: DX 0.00198226 0.00198226 DU -21.7982 73.5881 DUDX -34907.3 13018.8 61209.7 PRESSURE: 1515 19091.2 -32.0261 -36.9619 2.99442 19233.2 22.3275 -21.122 7.57549 19325.4 GPRESSURE: 1515 -2070.37 -20.2236 -1.5831 26.2409 -2306.48 30.9002 4.37406 57.3477 -2371.94 ENERGY: 1515 159.8846 511.7322 1590.7502 16.8659 -255523.1883 25455.7159 49.6597 0.0000 0.0000 -227738.5798 0.0000 -227738.5798 -227738.5798 0.0000 19216.5975 -2249.5987 609237.9502 19216.5975 -2249.5987 LINE MINIMIZER BRACKET: DX 0.00144497 0.000537292 DU -25.3007 3.50255 DUDX -34907.3 -7.99171 13018.8 LINE MINIMIZER REDUCING GRADIENT FROM 40962 TO 40.962 PRESSURE: 1516 19076.8 -36.5557 -45.1078 -1.71733 19218.1 17.1844 -28.4212 2.87662 19323.2 GPRESSURE: 1516 -2087.22 -28.2732 -13.2278 17.1197 -2322.36 31.513 -2.66272 51.0631 -2381.33 ENERGY: 1516 171.6456 514.3409 1591.4596 17.2855 -255556.8318 25459.5057 49.5855 0.0000 0.0000 -227753.0090 0.0000 -227753.0090 -227753.0090 0.0000 19206.0340 -2263.6337 609237.9502 19206.0340 -2263.6337 PRESSURE: 1517 19060 -41.9234 -53.9046 -7.26474 19198.9 12.7012 -36.377 -1.16081 19316.1 GPRESSURE: 1517 -2105.91 -36.9837 -26.0323 7.33746 -2342.47 32.51 -10.8314 45.343 -2395.62 ENERGY: 1517 248.0645 541.9101 1593.6898 20.0574 -255579.8782 25470.7189 49.6240 0.0000 0.0000 -227655.8136 0.0000 -227655.8136 -227655.8136 0.0000 19191.6789 -2281.3327 609237.9502 19191.6789 -2281.3327 LINE MINIMIZER BRACKET: DX 0.001702 0.001702 DU -14.4292 97.1954 DUDX -40962 24143.1 90004.3 PRESSURE: 1518 19082.4 -34.7883 -42.0241 0.117505 19224.2 19.0239 -25.652 4.55168 19324.6 GPRESSURE: 1518 -2080.74 -25.2134 -8.78434 20.5681 -2315.96 31.2506 0.0484161 53.3412 -2377.27 ENERGY: 1518 159.7725 510.4692 1591.0141 16.8611 -255545.5940 25457.2786 49.5998 0.0000 0.0000 -227760.5987 0.0000 -227760.5987 -227760.5987 0.0000 19210.4039 -2257.9888 609237.9502 19210.4039 -2257.9888 LINE MINIMIZER BRACKET: DX 0.00107217 0.000629836 DU -22.0189 7.58965 DUDX -40962 -45.7246 24143.1 PRESSURE: 1519 19081.9 -34.9567 -42.3265 -0.0563564 19223.6 18.8292 -25.9228 4.372 19324.5 GPRESSURE: 1519 -2081.38 -25.5128 -9.21846 20.2353 -2316.57 31.2664 -0.216251 53.1018 -2377.64 ENERGY: 1519 160.5616 510.7023 1591.0491 16.8892 -255546.7752 25457.4596 49.5977 0.0000 0.0000 -227760.5158 0.0000 -227760.5158 -227760.5158 0.0000 19209.9913 -2258.5293 609237.9502 19209.9913 -2258.5293 LINE MINIMIZER BRACKET: DX 0.00107217 6.29836e-05 DU -22.0189 0.0829349 DUDX -40962 -45.7246 2367.73 PRESSURE: 1520 19082.4 -34.803 -42.0527 0.103052 19224.1 19 -25.6774 4.52823 19324.6 GPRESSURE: 1520 -2079.86 -23.7896 -11.79 18.4942 -2320.21 32.2189 0.17889 52.0143 -2379.33 TIMING: 1520 CPU: 4.93115, 0.00315624/step Wall: 4.93115, 0.00315624/step, 0.000420832 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 159.8474 510.4910 1591.0175 16.8638 -255545.6785 25457.3008 49.5996 0.0000 0.0000 -227760.5585 0.0000 -227760.5585 -227760.5585 0.0000 19210.3711 -2259.8005 609237.9502 19210.3711 -2259.8005 LINE MINIMIZER BRACKET: DX 0.00107217 6.29836e-06 DU -22.0189 0.0401681 DUDX -40962 -45.7246 195.881 PRESSURE: 1521 19082.4 -34.7864 -42.0243 0.119389 19224.2 19.0138 -25.6516 4.54233 19324.6 GPRESSURE: 1521 -2079.81 -23.7611 -11.7533 18.5256 -2320.17 32.2113 0.207396 52.0324 -2379.3 ENERGY: 1521 159.7799 510.4714 1591.0144 16.8614 -255545.6215 25457.2849 49.5998 0.0000 0.0000 -227760.6096 0.0000 -227760.6096 -227760.6096 0.0000 19210.3992 -2259.7603 609237.9502 19210.3992 -2259.7603 LINE MINIMIZER BRACKET: DX 6.29836e-07 5.66853e-06 DU -0.0109514 0.0511194 DUDX -45.7246 -21.4123 195.881 LINE MINIMIZER REDUCING GRADIENT FROM 34382.9 TO 34.3829 PRESSURE: 1522 19076.5 -30.5037 -42.2588 4.07846 19211.4 14.0059 -25.4889 -0.101521 19315.3 GPRESSURE: 1522 -2081.59 -20.0022 -13.8608 22.017 -2332.7 29.5105 2.46282 47.371 -2386.23 ENERGY: 1522 170.9272 513.3296 1591.4126 17.4867 -255578.4285 25461.9348 49.4749 0.0000 0.0000 -227773.8628 0.0000 -227773.8628 -227773.8628 0.0000 19201.1064 -2266.8386 609237.9502 19201.1064 -2266.8386 PRESSURE: 1523 19065.5 -25.9468 -43.1439 8.31487 19196.7 9.4719 -25.975 -4.26994 19301.4 GPRESSURE: 1523 -2089.21 -16.142 -17.6615 25.5868 -2348.01 26.7269 3.13451 42.6447 -2398.11 ENERGY: 1523 246.2358 541.4119 1594.2807 21.8731 -255600.6335 25474.5631 49.4823 0.0000 0.0000 -227672.7866 0.0000 -227672.7866 -227672.7866 0.0000 19187.8973 -2278.4420 609237.9502 19187.8973 -2278.4420 LINE MINIMIZER BRACKET: DX 0.00205273 0.00205273 DU -13.2532 101.076 DUDX -34382.9 21399.9 77146.2 PRESSURE: 1524 19079.5 -32.1704 -42.0914 2.5358 19216.5 15.8737 -25.4734 1.62715 19319.5 GPRESSURE: 1524 -2080.16 -21.4427 -12.8403 20.6818 -2327.53 30.5653 1.77663 49.1773 -2382.97 ENERGY: 1524 159.0033 509.2526 1590.9458 16.8048 -255567.1428 25459.2453 49.5072 0.0000 0.0000 -227782.3837 0.0000 -227782.3837 -227782.3837 0.0000 19205.1539 -2263.5570 609237.9502 19205.1539 -2263.5570 LINE MINIMIZER BRACKET: DX 0.00126425 0.000788481 DU -21.7741 8.52094 DUDX -34382.9 -60.0351 21399.9 PRESSURE: 1525 19079.2 -32.0072 -42.105 2.68641 19216.1 15.6854 -25.4706 1.45412 19319.1 GPRESSURE: 1525 -2080.26 -21.3004 -12.9334 20.8119 -2328.02 30.464 1.85969 49.0034 -2383.26 ENERGY: 1525 159.7676 509.4924 1590.9751 16.8481 -255568.3182 25459.4613 49.5031 0.0000 0.0000 -227782.2706 0.0000 -227782.2706 -227782.2706 0.0000 19204.7813 -2263.8474 609237.9502 19204.7813 -2263.8474 LINE MINIMIZER BRACKET: DX 0.00126425 7.88481e-05 DU -21.7741 0.113132 DUDX -34382.9 -60.0351 2084.69 PRESSURE: 1526 19079.4 -32.1537 -42.0766 2.55182 19216.5 15.8684 -25.4569 1.62232 19319.4 GPRESSURE: 1526 -2080.16 -21.4301 -12.8355 20.6951 -2327.58 30.5722 1.80238 49.1703 -2382.98 ENERGY: 1526 159.0754 509.2749 1590.9486 16.8089 -255567.2062 25459.2687 49.5068 0.0000 0.0000 -227782.3228 0.0000 -227782.3228 -227782.3228 0.0000 19205.1292 -2263.5730 609237.9502 19205.1292 -2263.5730 LINE MINIMIZER BRACKET: DX 0.00126425 7.88481e-06 DU -21.7741 0.0609313 DUDX -34382.9 -60.0351 154.473 PRESSURE: 1527 19079.5 -32.1743 -42.0924 2.53263 19216.5 15.8764 -25.4757 1.6302 19319.5 GPRESSURE: 1527 -2080.15 -21.4471 -12.8431 20.6766 -2327.53 30.5696 1.77433 49.1818 -2382.95 ENERGY: 1527 159.0105 509.2548 1590.9461 16.8052 -255567.1045 25459.2542 49.5072 0.0000 0.0000 -227782.3265 0.0000 -227782.3265 -227782.3265 0.0000 19205.1651 -2263.5443 609237.9502 19205.1651 -2263.5443 LINE MINIMIZER BRACKET: DX 0.00126425 7.88481e-07 DU -21.7741 0.0572223 DUDX -34382.9 -60.0351 -38.3914 PRESSURE: 1528 19079.5 -32.1705 -42.0915 2.53582 19216.5 15.8737 -25.4734 1.62695 19319.5 GPRESSURE: 1528 -2080.16 -21.4428 -12.8403 20.6818 -2327.53 30.5653 1.77658 49.1771 -2382.97 ENERGY: 1528 159.0033 509.2526 1590.9458 16.8048 -255567.1444 25459.2453 49.5072 0.0000 0.0000 -227782.3853 0.0000 -227782.3853 -227782.3853 0.0000 19205.1541 -2263.5569 609237.9502 19205.1541 -2263.5569 LINE MINIMIZER REDUCING GRADIENT FROM 29131 TO 29.131 PRESSURE: 1529 19079.9 -42.8635 -55.4699 -8.65486 19198.3 18.1062 -38.9983 4.23327 19318.9 GPRESSURE: 1529 -2084.35 -31.097 -27.7212 8.3508 -2346.83 33.5155 -13.0642 51.9047 -2382.04 ENERGY: 1529 174.8914 514.9547 1590.3027 18.2240 -255604.7127 25462.8905 49.3829 0.0000 0.0000 -227794.0664 0.0000 -227794.0664 -227794.0664 0.0000 19198.9924 -2271.0732 609237.9502 19198.9924 -2271.0732 PRESSURE: 1530 19074.6 -52.5675 -66.8433 -18.8562 19177.1 19.7167 -50.516 6.2188 19314.2 GPRESSURE: 1530 -2094.21 -39.5401 -41.4921 -2.82742 -2369.61 35.8807 -26.8665 54.1486 -2385.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 260.2638 547.0459 1591.6392 22.9886 -255630.8292 25474.8363 49.3947 0.0000 0.0000 -227684.6607 0.0000 -227684.6607 -227684.6607 0.0000 19188.6463 -2283.0085 609237.9502 19188.6463 -2283.0085 LINE MINIMIZER BRACKET: DX 0.00247319 0.00247319 DU -11.6811 109.406 DUDX -29131 19708.9 68955.7 PRESSURE: 1531 19080.4 -38.6726 -50.3123 -4.26365 19206 17.281 -33.7804 3.25826 19319.6 GPRESSURE: 1531 -2081.95 -27.3471 -21.8561 13.1819 -2338.64 32.4067 -7.20766 50.8758 -2381.89 ENERGY: 1531 160.1384 509.4436 1590.3126 17.2624 -255590.9679 25460.4705 49.4167 0.0000 0.0000 -227803.9237 0.0000 -227803.9237 -227803.9237 0.0000 19201.9893 -2267.4942 609237.9502 19201.9893 -2267.4942 LINE MINIMIZER BRACKET: DX 0.00147565 0.000997539 DU -21.5384 9.85727 DUDX -29131 -50.7765 19708.9 PRESSURE: 1532 19080.4 -39.097 -50.8285 -4.70774 19205.2 17.3643 -34.3028 3.3564 19319.6 GPRESSURE: 1532 -2082.13 -27.7285 -22.4359 12.6928 -2339.44 32.523 -7.78525 50.9775 -2381.87 ENERGY: 1532 161.1053 509.7994 1590.2967 17.3345 -255592.3935 25460.6599 49.4123 0.0000 0.0000 -227803.7855 0.0000 -227803.7855 -227803.7855 0.0000 19201.7298 -2267.8108 609237.9502 19201.7298 -2267.8108 LINE MINIMIZER BRACKET: DX 0.00147565 9.97539e-05 DU -21.5384 0.13815 DUDX -29131 -50.7765 1921.16 PRESSURE: 1533 19080.4 -38.714 -50.3621 -4.30688 19205.9 17.2971 -33.8306 3.27622 19319.6 GPRESSURE: 1533 -2081.96 -27.3867 -21.9128 13.1329 -2338.72 32.4286 -7.26425 50.8924 -2381.9 ENERGY: 1533 160.2300 509.4772 1590.3109 17.2694 -255591.1202 25460.4945 49.4162 0.0000 0.0000 -227803.9220 0.0000 -227803.9220 -227803.9220 0.0000 19201.9633 -2267.5266 609237.9502 19201.9633 -2267.5266 LINE MINIMIZER BRACKET: DX 0.00147565 9.97539e-06 DU -21.5384 0.00165594 DUDX -29131 -50.7765 146.454 PRESSURE: 1534 19080.4 -38.6732 -50.3238 -4.2649 19205.9 17.2844 -33.7927 3.26159 19319.6 GPRESSURE: 1534 -2081.95 -27.3468 -21.8689 13.1798 -2338.66 32.4127 -7.2223 50.8771 -2381.89 ENERGY: 1534 160.1490 509.4475 1590.3124 17.2632 -255591.0062 25460.4751 49.4166 0.0000 0.0000 -227803.9423 0.0000 -227803.9423 -227803.9423 0.0000 19201.9854 -2267.4994 609237.9502 19201.9854 -2267.4994 LINE MINIMIZER BRACKET: DX 1.16828e-06 8.80711e-06 DU -0.018604 0.0202599 DUDX -50.7765 -27.6276 146.454 LINE MINIMIZER REDUCING GRADIENT FROM 35594.6 TO 35.5946 PRESSURE: 1535 19086.7 -37.6959 -33.2261 -4.04346 19249.2 15.1132 -16.6655 1.51865 19309.3 GPRESSURE: 1535 -2079.77 -26.6735 -3.16702 11.7807 -2294.99 22.7764 14.1244 45.4861 -2394.4 ENERGY: 1535 175.7583 517.6254 1590.3039 17.9700 -255627.3641 25463.3798 49.3183 0.0000 0.0000 -227813.0083 0.0000 -227813.0083 -227813.0083 0.0000 19215.0905 -2256.3882 609237.9502 19215.0905 -2256.3882 PRESSURE: 1536 19088.9 -37.2425 -16.3035 -4.34741 19289.1 14.1607 0.285803 0.993234 19292.8 GPRESSURE: 1536 -2081.82 -26.3845 14.6077 10.217 -2255.35 14.0787 34.7543 41.1538 -2412.98 ENERGY: 1536 265.9032 554.4106 1592.6228 21.2874 -255650.9114 25474.5259 49.3409 0.0000 0.0000 -227692.8206 0.0000 -227692.8206 -227692.8206 0.0000 19223.5669 -2250.0507 609237.9502 19223.5669 -2250.0507 LINE MINIMIZER BRACKET: DX 0.00206888 0.00206888 DU -9.06602 120.188 DUDX -35594.6 26851.4 89467.7 PRESSURE: 1537 19084.5 -38.046 -40.5611 -4.06912 19231.1 15.9079 -24.0147 2.1285 19314.5 GPRESSURE: 1537 -2080.12 -26.9182 -11.1032 12.3982 -2313.21 26.8358 5.02946 47.7045 -2388.25 ENERGY: 1537 159.8680 510.5857 1590.0118 17.3509 -255613.2197 25461.1861 49.3458 0.0000 0.0000 -227824.8714 0.0000 -227824.8714 -227824.8714 0.0000 19210.0730 -2260.5230 609237.9502 19210.0730 -2260.5230 LINE MINIMIZER BRACKET: DX 0.00117957 0.000889307 DU -20.9291 11.8631 DUDX -35594.6 -37.3645 26851.4 PRESSURE: 1538 19084.8 -38.0116 -39.8241 -4.06717 19233 15.812 -23.2749 2.05172 19314.1 GPRESSURE: 1538 -2080.04 -26.8963 -10.3016 12.3367 -2311.36 26.4166 5.94501 47.4709 -2388.82 ENERGY: 1538 160.8350 511.0495 1590.0210 17.3913 -255614.7736 25461.3420 49.3420 0.0000 0.0000 -227824.7928 0.0000 -227824.7928 -227824.7928 0.0000 19210.6111 -2260.0713 609237.9502 19210.6111 -2260.0713 LINE MINIMIZER BRACKET: DX 0.00117957 8.89307e-05 DU -20.9291 0.0785736 DUDX -35594.6 -37.3645 2648.36 PRESSURE: 1539 19084.6 -38.0536 -40.4916 -4.07908 19231.3 15.9034 -23.9434 2.12577 19314.5 GPRESSURE: 1539 -2080.13 -26.9271 -11.0273 12.3858 -2313.03 26.7986 5.11618 47.6857 -2388.31 ENERGY: 1539 159.9585 510.6297 1590.0125 17.3547 -255613.4441 25461.1939 49.3454 0.0000 0.0000 -227824.9494 0.0000 -227824.9494 -227824.9494 0.0000 19210.1123 -2260.4918 609237.9502 19210.1123 -2260.4918 LINE MINIMIZER BRACKET: DX 8.89307e-06 8.00377e-05 DU -0.0780446 0.156618 DUDX -37.3645 231.293 2648.36 PRESSURE: 1540 19084.6 -38.0521 -40.4969 -4.07708 19231.3 15.9078 -23.9498 2.13019 19314.5 GPRESSURE: 1540 -2079.25 -26.1577 -12.6216 13.4808 -2309.77 31.6101 6.33787 51.0702 -2388.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 159.9494 510.6252 1590.0124 17.3544 -255613.4335 25461.1933 49.3454 0.0000 0.0000 -227824.9534 0.0000 -227824.9534 -227824.9534 0.0000 19210.1073 -2259.0330 609237.9502 19210.1073 -2259.0330 LINE MINIMIZER BRACKET: DX 8.00377e-06 8.89307e-07 DU -0.082018 0.00397336 DUDX -37.3645 204.494 231.293 PRESSURE: 1541 19084.5 -38.0466 -40.5044 -4.07276 19231.3 15.9024 -23.9571 2.12484 19314.5 GPRESSURE: 1541 -2079.25 -26.1525 -12.6291 13.4825 -2309.79 31.604 6.32991 51.0666 -2388.07 ENERGY: 1541 159.9412 510.6213 1590.0124 17.3540 -255613.4250 25461.1936 49.3454 0.0000 0.0000 -227824.9572 0.0000 -227824.9572 -227824.9572 0.0000 19210.1001 -2259.0389 609237.9502 19210.1001 -2259.0389 LINE MINIMIZER BRACKET: DX 7.20339e-06 8.00377e-07 DU -0.0857836 0.00376564 DUDX -37.3645 180.33 204.494 PRESSURE: 1542 19084.5 -38.0504 -40.5105 -4.07485 19231.2 15.9025 -23.9625 2.12482 19314.5 GPRESSURE: 1542 -2079.26 -26.154 -12.6339 13.4782 -2309.81 31.6095 6.32166 51.067 -2388.06 ENERGY: 1542 159.9338 510.6177 1590.0123 17.3537 -255613.4038 25461.1863 49.3455 0.0000 0.0000 -227824.9545 0.0000 -227824.9545 -227824.9545 0.0000 19210.0941 -2259.0446 609237.9502 19210.0941 -2259.0446 LINE MINIMIZER BRACKET: DX 7.20339e-07 8.00377e-07 DU -0.00271549 0.00376564 DUDX 158.352 180.33 204.494 PRESSURE: 1543 19084.5 -38.047 -40.5043 -4.07276 19231.3 15.9024 -23.9571 2.12493 19314.5 GPRESSURE: 1543 -2079.25 -26.1529 -12.629 13.4825 -2309.79 31.604 6.32995 51.0667 -2388.07 ENERGY: 1543 159.9412 510.6213 1590.0124 17.3540 -255613.4251 25461.1936 49.3454 0.0000 0.0000 -227824.9573 0.0000 -227824.9573 -227824.9573 0.0000 19210.1000 -2259.0391 609237.9502 19210.1000 -2259.0391 LINE MINIMIZER REDUCING GRADIENT FROM 33618.6 TO 33.6186 PRESSURE: 1544 19096.2 -39.8292 -55.295 -6.59968 19216.1 17.3773 -38.4013 4.18264 19309.8 GPRESSURE: 1544 -2076.65 -25.6031 -28.4347 14.7632 -2348.03 24.6997 -12.1086 48.7287 -2398.58 ENERGY: 1544 178.8931 517.3461 1591.6497 18.2588 -255652.6734 25467.4884 49.2387 0.0000 0.0000 -227829.7986 0.0000 -227829.7986 -227829.7986 0.0000 19207.3629 -2274.4185 609237.9502 19207.3629 -2274.4185 PRESSURE: 1545 19102.9 -42.7976 -68.5649 -10.3136 19196 20.0564 -51.3232 7.44408 19300.1 GPRESSURE: 1545 -2079.08 -26.1115 -43.2661 15.2521 -2390.59 19.1387 -29.5656 47.6387 -2413.79 ENERGY: 1545 281.5164 552.8614 1595.7482 23.5490 -255677.9772 25483.2020 49.2600 0.0000 0.0000 -227691.8401 0.0000 -227691.8401 -227691.8401 0.0000 19199.6665 -2294.4871 609237.9502 19199.6665 -2294.4871 LINE MINIMIZER BRACKET: DX 0.00223455 0.00223455 DU -4.84138 137.959 DUDX -33618.6 29605.8 94382.9 PRESSURE: 1546 19091.4 -38.8683 -48.5903 -5.29189 19223.9 16.524 -31.8573 3.05908 19312.6 GPRESSURE: 1546 -2077.17 -25.7554 -21.2148 14.2307 -2329.56 27.7823 -3.66179 49.6824 -2393.08 ENERGY: 1546 159.7418 510.6016 1590.5756 17.3177 -255636.0344 25463.4721 49.2725 0.0000 0.0000 -227845.0532 0.0000 -227845.0532 -227845.0532 0.0000 19209.3114 -2266.6017 609237.9502 19209.3114 -2266.6017 LINE MINIMIZER BRACKET: DX 0.00119347 0.00104109 DU -20.0959 15.2545 DUDX -33618.6 -72.3225 29605.8 PRESSURE: 1547 19091.9 -38.9575 -49.2737 -5.4153 19223.2 16.5992 -32.525 3.15918 19312.4 GPRESSURE: 1547 -2077.06 -25.7345 -21.945 14.2897 -2331.37 27.4636 -4.51336 49.574 -2393.58 ENERGY: 1547 160.8432 510.9917 1590.6584 17.3702 -255637.8597 25463.7926 49.2678 0.0000 0.0000 -227844.9357 0.0000 -227844.9357 -227844.9357 0.0000 19209.1663 -2267.3363 609237.9502 19209.1663 -2267.3363 LINE MINIMIZER BRACKET: DX 0.00119347 0.000104109 DU -20.0959 0.117505 DUDX -33618.6 -72.3225 2877.6 PRESSURE: 1548 19091.5 -38.8744 -48.6611 -5.30105 19223.8 16.5385 -31.9269 3.07625 19312.6 GPRESSURE: 1548 -2077.17 -25.7525 -21.2904 14.2406 -2329.74 27.7603 -3.74821 49.6746 -2393.14 ENERGY: 1548 159.8438 510.6377 1590.5837 17.3225 -255636.2412 25463.4999 49.2720 0.0000 0.0000 -227845.0815 0.0000 -227845.0815 -227845.0815 0.0000 19209.2916 -2266.6805 609237.9502 19209.2916 -2266.6805 LINE MINIMIZER BRACKET: DX 1.04109e-05 9.3698e-05 DU -0.0283681 0.145873 DUDX -72.3225 222.341 2877.6 PRESSURE: 1549 19091.5 -38.8706 -48.6573 -5.2968 19223.8 16.5274 -31.9239 3.06319 19312.6 GPRESSURE: 1549 -2077.15 -25.749 -21.2866 14.2443 -2329.72 27.7503 -3.74076 49.6653 -2393.12 ENERGY: 1549 159.8336 510.6341 1590.5829 17.3220 -255636.2024 25463.5027 49.2720 0.0000 0.0000 -227845.0551 0.0000 -227845.0551 -227845.0551 0.0000 19209.3000 -2266.6660 609237.9502 19209.3000 -2266.6660 LINE MINIMIZER BRACKET: DX 1.04109e-06 9.3698e-05 DU -0.0264781 0.145873 DUDX 192.937 222.341 2877.6 PRESSURE: 1550 19091.5 -38.8744 -48.6612 -5.30122 19223.8 16.5385 -31.9269 3.07616 19312.6 GPRESSURE: 1550 -2077.17 -25.7525 -21.2906 14.2404 -2329.74 27.7603 -3.74825 49.6745 -2393.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 159.8438 510.6377 1590.5837 17.3225 -255636.2410 25463.4999 49.2720 0.0000 0.0000 -227845.0814 0.0000 -227845.0814 -227845.0814 0.0000 19209.2916 -2266.6806 609237.9502 19209.2916 -2266.6806 LINE MINIMIZER REDUCING GRADIENT FROM 33325.9 TO 33.3259 PRESSURE: 1551 19104.4 -30.3301 -27.6664 2.56724 19228.7 20.1151 -10.5582 7.53732 19331.4 GPRESSURE: 1551 -2075.56 -12.5272 -1.29422 28.8667 -2335.16 29.5752 18.092 55.8812 -2374.63 ENERGY: 1551 171.1423 515.0063 1591.7632 18.1650 -255674.1292 25468.7805 49.1252 0.0000 0.0000 -227860.1468 0.0000 -227860.1468 -227860.1468 0.0000 19221.4930 -2261.7820 609237.9502 19221.4930 -2261.7820 PRESSURE: 1552 19114 -22.0986 -6.72338 10.125 19232.4 24.5285 10.7573 12.8413 19346.1 GPRESSURE: 1552 -2077.02 0.391925 17.7346 43.4978 -2342.35 31.8557 39.2176 62.6614 -2360.45 ENERGY: 1552 247.7461 546.3907 1594.7994 22.0459 -255697.4228 25483.7985 49.1111 0.0000 0.0000 -227753.5312 0.0000 -227753.5312 -227753.5312 0.0000 19230.8394 -2259.9400 609237.9502 19230.8394 -2259.9400 LINE MINIMIZER BRACKET: DX 0.00226894 0.00226894 DU -15.0655 106.616 DUDX -33325.9 20123.1 73840.5 PRESSURE: 1553 19100 -33.4949 -35.5345 -0.344222 19227.1 18.6586 -18.5664 5.74911 19324.8 GPRESSURE: 1553 -2075.74 -17.4607 -8.68507 23.3623 -2332.86 28.8376 9.98168 53.4591 -2381.03 ENERGY: 1553 159.1895 510.1987 1591.0969 17.4859 -255661.5393 25465.7275 49.1648 0.0000 0.0000 -227868.6759 0.0000 -227868.6759 -227868.6759 0.0000 19217.2883 -2263.2092 609237.9502 19217.2883 -2263.2092 LINE MINIMIZER BRACKET: DX 0.00141593 0.000853011 DU -23.5946 8.5291 DUDX -33325.9 -22.9968 20123.1 LINE MINIMIZER REDUCING GRADIENT FROM 35139 TO 35.139 PRESSURE: 1554 19109.6 -53.1787 -49.8497 -20.8102 19233.3 9.1267 -32.5552 -2.85443 19310.6 GPRESSURE: 1554 -2072.55 -39.1532 -28.3857 0.212335 -2319.66 15.8659 -12.475 46.4519 -2402.11 ENERGY: 1554 174.1904 517.3403 1590.7353 17.4317 -255700.6728 25474.5247 49.0419 0.0000 0.0000 -227877.4085 0.0000 -227877.4085 -227877.4085 0.0000 19217.8163 -2264.7750 609237.9502 19217.8163 -2264.7750 PRESSURE: 1555 19112.4 -71.6205 -61.8903 -40.0338 19237.5 -2.64129 -44.2695 -13.6947 19294.4 GPRESSURE: 1555 -2076.19 -59.326 -45.7924 -21.4696 -2308.43 0.302673 -32.4907 36.7578 -2424.15 ENERGY: 1555 264.0531 554.2716 1592.1990 19.8882 -255725.3487 25493.1915 49.0552 0.0000 0.0000 -227752.6901 0.0000 -227752.6901 -227752.6901 0.0000 19214.7753 -2269.5882 609237.9502 19214.7753 -2269.5882 LINE MINIMIZER BRACKET: DX 0.00213067 0.00213067 DU -8.73255 124.718 DUDX -35139 26969.2 89257.2 PRESSURE: 1556 19106.3 -44.7865 -43.9088 -12.0784 19230.8 13.5325 -26.7568 1.14873 19317.1 GPRESSURE: 1556 -2073.07 -29.9259 -20.0982 10.0777 -2325.12 21.7915 -3.0086 49.7944 -2392.73 ENERGY: 1556 158.4394 510.5649 1590.6636 17.1627 -255685.4482 25469.5812 49.0785 0.0000 0.0000 -227889.9579 0.0000 -227889.9579 -227889.9579 0.0000 19218.0558 -2263.6407 609237.9502 19218.0558 -2263.6407 LINE MINIMIZER BRACKET: DX 0.00120587 0.000924793 DU -21.2819 12.5494 DUDX -35139 -41.7557 26969.2 PRESSURE: 1557 19106.7 -45.6363 -44.5187 -12.962 19231.1 13.1039 -27.3521 0.759532 19316.4 GPRESSURE: 1557 -2072.95 -30.8611 -20.9413 9.0795 -2324.55 21.2121 -3.9675 49.4729 -2393.64 ENERGY: 1557 159.3772 510.9866 1590.6548 17.1689 -255687.0671 25469.9998 49.0737 0.0000 0.0000 -227889.8060 0.0000 -227889.8060 -227889.8060 0.0000 19218.0700 -2263.7155 609237.9502 19218.0700 -2263.7155 LINE MINIMIZER BRACKET: DX 0.00120587 9.24793e-05 DU -21.2819 0.151852 DUDX -35139 -41.7557 2655.36 PRESSURE: 1558 19106.3 -44.8729 -43.9698 -12.1683 19230.9 13.4818 -26.8167 1.101 19317 GPRESSURE: 1558 -2073.05 -30.0209 -20.1813 9.97533 -2325.05 21.7248 -3.10292 49.7539 -2392.81 ENERGY: 1558 158.5268 510.6045 1590.6626 17.1631 -255685.5808 25469.6295 49.0780 0.0000 0.0000 -227889.9162 0.0000 -227889.9162 -227889.9162 0.0000 19218.0678 -2263.6375 609237.9502 19218.0678 -2263.6375 LINE MINIMIZER BRACKET: DX 0.00120587 9.24793e-06 DU -21.2819 0.0416404 DUDX -35139 -41.7557 227.938 PRESSURE: 1559 19106.3 -44.7962 -43.9125 -12.0881 19230.9 13.524 -26.7603 1.13979 19317.1 GPRESSURE: 1559 -2073.05 -29.9385 -20.104 10.0653 -2325.1 21.7815 -3.01521 49.7843 -2392.74 ENERGY: 1559 158.4481 510.5688 1590.6635 17.1627 -255685.4171 25469.5903 49.0785 0.0000 0.0000 -227889.9052 0.0000 -227889.9052 -227889.9052 0.0000 19218.0676 -2263.6292 609237.9502 19218.0676 -2263.6292 LINE MINIMIZER BRACKET: DX 0.00120587 9.24793e-07 DU -21.2819 0.052657 DUDX -35139 -41.7557 -14.6702 PRESSURE: 1560 19106.3 -44.7867 -43.9079 -12.0783 19230.8 13.5333 -26.7565 1.14861 19317.1 GPRESSURE: 1560 -2076.78 -28.0765 -21.4101 12.346 -2316.43 18.8386 -4.57413 50.7854 -2396.79 TIMING: 1560 CPU: 5.0564, 0.00313118/step Wall: 5.0564, 0.00313118/step, 0.000382699 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 158.4394 510.5649 1590.6636 17.1627 -255685.4584 25469.5814 49.0785 0.0000 0.0000 -227889.9678 0.0000 -227889.9678 -227889.9678 0.0000 19218.0559 -2263.3342 609237.9502 19218.0559 -2263.3342 LINE MINIMIZER REDUCING GRADIENT FROM 31573.7 TO 31.5737 PRESSURE: 1561 19106.2 -31.4497 -35.8636 0.43263 19243.2 16.1216 -18.5893 4.61089 19307.3 GPRESSURE: 1561 -2078.8 -12.4137 -17.5524 25.6865 -2306.48 20.1738 -4.08928 59.2458 -2406.24 ENERGY: 1561 181.5081 516.2894 1590.6142 17.9579 -255725.1419 25477.6422 49.0054 0.0000 0.0000 -227892.1247 0.0000 -227892.1247 -227892.1247 0.0000 19218.9129 -2263.8394 609237.9502 19218.9129 -2263.8394 PRESSURE: 1562 19100.6 -18.3621 -25.4867 12.6963 19252.7 17.8416 -8.09074 7.20385 19291.8 GPRESSURE: 1562 -2085.87 3.17614 -11.539 39.0622 -2299.53 20.7971 -1.39443 66.7725 -2421.59 ENERGY: 1562 288.2343 552.3492 1593.1021 22.7440 -255750.5533 25495.7100 49.0756 0.0000 0.0000 -227749.3382 0.0000 -227749.3382 -227749.3382 0.0000 19215.0424 -2268.9972 609237.9502 19215.0424 -2268.9972 LINE MINIMIZER BRACKET: DX 0.00235908 0.00235908 DU -2.15685 142.787 DUDX -31573.7 29764.2 91301 PRESSURE: 1563 19107 -37.8405 -40.0743 -5.55656 19237.6 14.9612 -22.8586 3.02743 19312.8 GPRESSURE: 1563 -2077.09 -19.9594 -19.6839 19.2608 -2310.83 19.6162 -4.59647 55.2546 -2400.86 ENERGY: 1563 159.8288 509.7274 1590.2842 17.0506 -255707.6128 25472.5779 49.0230 0.0000 0.0000 -227909.1208 0.0000 -227909.1208 -227909.1208 0.0000 19219.1410 -2262.9260 609237.9502 19219.1410 -2262.9260 LINE MINIMIZER BRACKET: DX 0.00121469 0.00114439 DU -19.153 16.9962 DUDX -31573.7 -42.7521 29764.2 PRESSURE: 1564 19107 -37.2007 -39.6671 -4.95653 19238.2 15.0768 -22.4465 3.18404 19312.3 GPRESSURE: 1564 -2077.2 -19.2087 -19.4805 19.9025 -2310.35 19.6704 -4.5587 55.657 -2401.35 ENERGY: 1564 161.1084 510.0617 1590.2876 17.0978 -255709.5237 25472.9870 49.0198 0.0000 0.0000 -227908.9614 0.0000 -227908.9614 -227908.9614 0.0000 19219.1708 -2262.9651 609237.9502 19219.1708 -2262.9651 LINE MINIMIZER BRACKET: DX 0.00121469 0.000114439 DU -19.153 0.159433 DUDX -31573.7 -42.7521 2934.14 PRESSURE: 1565 19107 -37.7669 -40.0283 -5.48704 19237.7 14.9746 -22.8129 3.04427 19312.7 GPRESSURE: 1565 -2077.11 -19.8724 -19.6578 19.3349 -2310.77 19.6214 -4.58773 55.2957 -2400.91 ENERGY: 1565 159.9479 509.7576 1590.2843 17.0549 -255707.8109 25472.6245 49.0227 0.0000 0.0000 -227909.1191 0.0000 -227909.1191 -227909.1191 0.0000 19219.1463 -2262.9279 609237.9502 19219.1463 -2262.9279 LINE MINIMIZER BRACKET: DX 0.00121469 1.14439e-05 DU -19.153 0.0017308 DUDX -31573.7 -42.7521 254.898 PRESSURE: 1566 19107 -37.8306 -40.066 -5.54743 19237.6 14.9634 -22.8514 3.0293 19312.8 GPRESSURE: 1566 -2077.08 -19.9505 -19.6802 19.2709 -2310.82 19.6173 -4.59246 55.2581 -2400.86 ENERGY: 1566 159.8418 509.7307 1590.2842 17.0511 -255707.6169 25472.5867 49.0230 0.0000 0.0000 -227909.0994 0.0000 -227909.0994 -227909.0994 0.0000 19219.1474 -2262.9207 609237.9502 19219.1474 -2262.9207 LINE MINIMIZER BRACKET: DX 0.00121469 1.26098e-06 DU -19.153 0.0214415 DUDX -31573.7 -42.7521 -9.85197 PRESSURE: 1567 19107 -37.8406 -40.0744 -5.55675 19237.6 14.9614 -22.8587 3.0273 19312.8 GPRESSURE: 1567 -2077.09 -19.9596 -19.684 19.2607 -2310.83 19.6166 -4.59655 55.2544 -2400.86 ENERGY: 1567 159.8288 509.7274 1590.2842 17.0506 -255707.6123 25472.5779 49.0230 0.0000 0.0000 -227909.1203 0.0000 -227909.1203 -227909.1203 0.0000 19219.1413 -2262.9257 609237.9502 19219.1413 -2262.9257 LINE MINIMIZER REDUCING GRADIENT FROM 31111.4 TO 31.1114 PRESSURE: 1568 19106.2 -40.9559 -43.1438 -9.11327 19210 11.8587 -25.8327 0.660774 19301.8 GPRESSURE: 1568 -2080.08 -25.0781 -28.2135 11.0573 -2346.25 15.0068 -3.85687 53.7279 -2406.09 ENERGY: 1568 182.2984 518.7329 1590.5843 17.8337 -255750.6662 25481.2242 48.9827 0.0000 0.0000 -227911.0101 0.0000 -227911.0101 -227911.0101 0.0000 19206.0034 -2277.4722 609237.9502 19206.0034 -2277.4722 PRESSURE: 1569 19099.2 -44.077 -44.5545 -12.6739 19181.2 7.98942 -27.1478 -2.47014 19284.2 GPRESSURE: 1569 -2088.63 -29.96 -35.5535 3.32127 -2383.3 9.66857 -1.90606 51.5135 -2416.74 ENERGY: 1569 289.8899 560.9808 1592.1453 21.2657 -255778.6966 25500.2511 49.0783 0.0000 0.0000 -227765.0856 0.0000 -227765.0856 -227765.0856 0.0000 19188.1913 -2296.2233 609237.9502 19188.1913 -2296.2233 LINE MINIMIZER BRACKET: DX 0.00241163 0.00241163 DU -1.88976 145.925 DUDX -31111.4 29694.8 91552.8 PRESSURE: 1570 19107.5 -39.4371 -41.8612 -7.37914 19223.6 13.4687 -24.5979 1.91214 19308 GPRESSURE: 1570 -2077.87 -22.6123 -24.2025 15.0082 -2328.7 17.348 -4.37608 54.5419 -2402.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 160.7740 510.1512 1590.2821 17.1315 -255731.5065 25475.8117 48.9854 0.0000 0.0000 -227928.3705 0.0000 -227928.3705 -227928.3705 0.0000 19213.0440 -2269.7953 609237.9502 19213.0440 -2269.7953 LINE MINIMIZER BRACKET: DX 0.00123682 0.00117482 DU -19.2502 17.3604 DUDX -31111.4 -70.5606 29694.8 PRESSURE: 1571 19107.4 -39.5832 -41.998 -7.54691 19222.3 13.3226 -24.7291 1.80102 19307.4 GPRESSURE: 1571 -2078.03 -22.8569 -24.6019 14.6177 -2330.44 17.1312 -4.32826 54.477 -2403.11 ENERGY: 1571 162.0199 510.6505 1590.2989 17.1740 -255733.6583 25476.2476 48.9836 0.0000 0.0000 -227928.2836 0.0000 -227928.2836 -227928.2836 0.0000 19212.3819 -2270.5252 609237.9502 19212.3819 -2270.5252 LINE MINIMIZER BRACKET: DX 0.00123682 0.000117482 DU -19.2502 0.0869101 DUDX -31111.4 -70.5606 2892.94 PRESSURE: 1572 19107.5 -39.4486 -41.8779 -7.39331 19223.5 13.4684 -24.6135 1.91557 19308 GPRESSURE: 1572 -2077.88 -22.6353 -24.2423 14.9736 -2328.89 17.3417 -4.37454 54.5545 -2402.85 ENERGY: 1572 160.8896 510.1976 1590.2837 17.1355 -255731.7448 25475.8485 48.9852 0.0000 0.0000 -227928.4048 0.0000 -227928.4048 -227928.4048 0.0000 19212.9719 -2269.8740 609237.9502 19212.9719 -2269.8740 LINE MINIMIZER BRACKET: DX 1.17482e-05 0.000105733 DU -0.0342692 0.121179 DUDX -70.5606 225.812 2892.94 PRESSURE: 1573 19107.5 -39.4532 -41.8683 -7.39714 19223.5 13.4743 -24.604 1.92067 19308 GPRESSURE: 1573 -2077.88 -22.6387 -24.2282 14.9708 -2328.86 17.3478 -4.36691 54.5595 -2402.85 ENERGY: 1573 160.8779 510.1929 1590.2835 17.1351 -255731.7121 25475.8520 48.9852 0.0000 0.0000 -227928.3855 0.0000 -227928.3855 -227928.3855 0.0000 19212.9851 -2269.8606 609237.9502 19212.9851 -2269.8606 LINE MINIMIZER BRACKET: DX 1.17482e-06 0.000105733 DU -0.0192714 0.121179 DUDX 196.139 225.812 2892.94 PRESSURE: 1574 19107.5 -39.4484 -41.8783 -7.39326 19223.5 13.4684 -24.6135 1.91566 19308 GPRESSURE: 1574 -2077.88 -22.6351 -24.2427 14.9737 -2328.89 17.3417 -4.37454 54.5546 -2402.85 ENERGY: 1574 160.8896 510.1976 1590.2837 17.1355 -255731.7449 25475.8485 48.9852 0.0000 0.0000 -227928.4049 0.0000 -227928.4049 -227928.4049 0.0000 19212.9719 -2269.8740 609237.9502 19212.9719 -2269.8740 LINE MINIMIZER REDUCING GRADIENT FROM 31677.6 TO 31.6776 PRESSURE: 1575 19100.6 -28.9163 -29.9901 2.96436 19252.3 18.337 -12.629 7.20009 19295.8 GPRESSURE: 1575 -2090.48 -12.1323 -8.74112 22.2338 -2295.95 20.1141 11.7594 67.8611 -2414.6 ENERGY: 1575 176.2066 517.8672 1591.3522 18.3651 -255771.3573 25482.3526 49.0091 0.0000 0.0000 -227936.2043 0.0000 -227936.2043 -227936.2043 0.0000 19216.2400 -2267.0134 609237.9502 19216.2400 -2267.0134 PRESSURE: 1576 19087.7 -17.7164 -16.3864 13.9921 19279.1 22.2491 1.07246 11.5318 19281.3 GPRESSURE: 1576 -2108.41 -1.4376 7.95413 29.6296 -2265.46 22.0596 29.173 79.9989 -2428.17 ENERGY: 1576 265.0940 554.7480 1594.5697 23.3524 -255794.5259 25499.6103 49.1777 0.0000 0.0000 -227807.9738 0.0000 -227807.9738 -227807.9738 0.0000 19216.0066 -2267.3462 609237.9502 19216.0066 -2267.3462 LINE MINIMIZER BRACKET: DX 0.00238635 0.00238635 DU -7.79944 128.231 DUDX -31677.6 25205.1 82499 PRESSURE: 1577 19104.4 -33.6601 -35.4571 -1.70098 19239.9 16.277 -18.1389 4.95658 19301.5 GPRESSURE: 1577 -2084.22 -16.8098 -15.7541 19.0169 -2310.13 18.9859 4.45416 62.0961 -2409.18 ENERGY: 1577 160.3507 510.8563 1590.5785 17.3239 -255755.8301 25478.2401 48.9807 0.0000 0.0000 -227949.4998 0.0000 -227949.4998 -227949.4998 0.0000 19215.2564 -2267.8433 609237.9502 19215.2564 -2267.8433 LINE MINIMIZER BRACKET: DX 0.00133014 0.00105622 DU -21.095 13.2955 DUDX -31677.6 -39.089 25205.1 PRESSURE: 1578 19104.1 -33.1827 -34.9234 -1.23114 19241.1 16.4791 -17.5998 5.17841 19300.9 GPRESSURE: 1578 -2084.8 -16.3351 -15.0639 19.3479 -2308.71 19.0959 5.17354 62.6741 -2409.71 ENERGY: 1578 161.2875 511.2982 1590.6350 17.3935 -255757.5550 25478.5623 48.9823 0.0000 0.0000 -227949.3962 0.0000 -227949.3962 -227949.3962 0.0000 19215.3801 -2267.7372 609237.9502 19215.3801 -2267.7372 LINE MINIMIZER BRACKET: DX 0.00133014 0.000105622 DU -21.095 0.103676 DUDX -31677.6 -39.089 2479.76 PRESSURE: 1579 19104.4 -33.5966 -35.4089 -1.63726 19240 16.291 -18.0894 4.97274 19301.4 GPRESSURE: 1579 -2084.28 -16.7458 -15.6912 19.0674 -2310 18.9878 4.52121 62.148 -2409.23 ENERGY: 1579 160.4379 510.8979 1590.5840 17.3305 -255756.0205 25478.2738 48.9808 0.0000 0.0000 -227949.5156 0.0000 -227949.5156 -227949.5156 0.0000 19215.2647 -2267.8356 609237.9502 19215.2647 -2267.8356 LINE MINIMIZER BRACKET: DX 1.05622e-05 9.50596e-05 DU -0.015816 0.119492 DUDX -39.089 212.721 2479.76 PRESSURE: 1580 19104.4 -33.6083 -35.4094 -1.64912 19240 16.2888 -18.0904 4.97059 19301.4 GPRESSURE: 1580 -2083.98 -18.6376 -15.6296 17.9205 -2310.9 18.808 4.31475 59.9877 -2410.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 160.4291 510.8937 1590.5834 17.3298 -255756.0100 25478.2689 48.9808 0.0000 0.0000 -227949.5242 0.0000 -227949.5242 -227949.5242 0.0000 19215.2614 -2268.4272 609237.9502 19215.2614 -2268.4272 LINE MINIMIZER BRACKET: DX 9.50596e-06 1.05622e-06 DU -0.0244042 0.0085882 DUDX -39.089 187.318 212.721 PRESSURE: 1581 19104.4 -33.6096 -35.4193 -1.65136 19240 16.2913 -18.1017 4.97239 19301.4 GPRESSURE: 1581 -2083.97 -18.6395 -15.6382 17.9191 -2310.91 18.813 4.30012 59.9858 -2410.39 ENERGY: 1581 160.4213 510.8900 1590.5829 17.3292 -255755.9676 25478.2662 48.9808 0.0000 0.0000 -227949.4972 0.0000 -227949.4972 -227949.4972 0.0000 19215.2649 -2268.4239 609237.9502 19215.2649 -2268.4239 LINE MINIMIZER BRACKET: DX 9.50596e-07 1.05622e-06 DU -0.0270407 0.0085882 DUDX 164.671 187.318 212.721 PRESSURE: 1582 19104.4 -33.6086 -35.4095 -1.64928 19240 16.2888 -18.0905 4.97083 19301.4 GPRESSURE: 1582 -2083.98 -18.6379 -15.6297 17.9204 -2310.9 18.808 4.31468 59.988 -2410.4 ENERGY: 1582 160.4291 510.8937 1590.5834 17.3298 -255756.0108 25478.2689 48.9808 0.0000 0.0000 -227949.5250 0.0000 -227949.5250 -227949.5250 0.0000 19215.2611 -2268.4275 609237.9502 19215.2611 -2268.4275 LINE MINIMIZER REDUCING GRADIENT FROM 32595.4 TO 32.5954 PRESSURE: 1583 19121.4 -33.3532 -54.9608 -1.73335 19238.5 10.9826 -37.2996 -0.242932 19293 GPRESSURE: 1583 -2068.65 -18.0678 -34.1093 16.7063 -2323.04 9.6231 -22.0538 54.9049 -2426.74 ENERGY: 1583 173.1906 518.2436 1589.9259 17.1634 -255794.7704 25488.0009 49.0689 0.0000 0.0000 -227959.1771 0.0000 -227959.1771 -227959.1771 0.0000 19217.6564 -2272.8071 609237.9502 19217.6564 -2272.8071 PRESSURE: 1584 19135.6 -32.4276 -71.5913 -1.14319 19235.7 4.8924 -53.589 -6.24196 19279.1 GPRESSURE: 1584 -2055.18 -16.877 -49.828 16.2954 -2336.2 -0.384498 -45.5731 48.9151 -2447.08 ENERGY: 1584 256.4295 553.5686 1590.5088 18.7930 -255817.5027 25507.9964 49.2676 0.0000 0.0000 -227840.9387 0.0000 -227840.9387 -227840.9387 0.0000 19216.7984 -2279.4860 609237.9502 19216.7984 -2279.4860 LINE MINIMIZER BRACKET: DX 0.00224042 0.00224042 DU -9.65213 118.238 DUDX -32595.4 24110.4 81721.9 PRESSURE: 1585 19114.6 -33.5401 -47.0161 -1.77726 19239.3 13.3308 -29.5014 2.06485 19297.3 GPRESSURE: 1585 -2074.86 -18.3849 -26.6066 17.1372 -2317.71 13.6284 -11.222 57.1713 -2419.25 ENERGY: 1585 159.1644 511.6981 1590.0540 17.0163 -255780.2061 25482.7043 49.0180 0.0000 0.0000 -227970.5510 0.0000 -227970.5510 -227970.5510 0.0000 19217.0955 -2270.6067 609237.9502 19217.0955 -2270.6067 LINE MINIMIZER BRACKET: DX 0.00129003 0.000950388 DU -21.026 11.3738 DUDX -32595.4 -59.0669 24110.4 PRESSURE: 1586 19115.3 -33.5255 -47.8319 -1.77432 19239.3 13.0968 -30.3022 1.83409 19297 GPRESSURE: 1586 -2074.23 -18.3614 -27.3749 17.0914 -2318.23 13.2282 -12.3233 56.9472 -2419.98 ENERGY: 1586 159.9961 512.1248 1590.0311 17.0165 -255781.8280 25483.1528 49.0222 0.0000 0.0000 -227970.4844 0.0000 -227970.4844 -227970.4844 0.0000 19217.1715 -2270.8140 609237.9502 19217.1715 -2270.8140 LINE MINIMIZER BRACKET: DX 0.00129003 9.50388e-05 DU -21.026 0.0665502 DUDX -32595.4 -59.0669 2349.55 PRESSURE: 1587 19114.7 -33.5339 -47.1031 -1.77129 19239.3 13.2948 -29.587 2.02976 19297.3 GPRESSURE: 1587 -2074.79 -18.3801 -26.6874 17.1374 -2317.75 13.5739 -11.3353 57.1376 -2419.35 ENERGY: 1587 159.2419 511.7385 1590.0516 17.0162 -255780.3979 25482.7513 49.0184 0.0000 0.0000 -227970.5800 0.0000 -227970.5800 -227970.5800 0.0000 19217.1007 -2270.6299 609237.9502 19217.1007 -2270.6299 LINE MINIMIZER BRACKET: DX 9.50388e-06 8.55349e-05 DU -0.0290371 0.0955874 DUDX -59.0669 181.793 2349.55 PRESSURE: 1588 19114.7 -33.539 -47.0886 -1.7773 19239.3 13.2963 -29.5728 2.03141 19297.3 GPRESSURE: 1588 -2074.8 -18.3846 -26.6755 17.1323 -2317.74 13.5779 -11.3173 57.141 -2419.33 ENERGY: 1588 159.2341 511.7345 1590.0518 17.0162 -255780.3745 25482.7450 49.0184 0.0000 0.0000 -227970.5746 0.0000 -227970.5746 -227970.5746 0.0000 19217.1008 -2270.6261 609237.9502 19217.1008 -2270.6261 LINE MINIMIZER BRACKET: DX 9.50388e-07 8.55349e-05 DU -0.00538861 0.0955874 DUDX 157.658 181.793 2349.55 PRESSURE: 1589 19114.7 -33.5341 -47.103 -1.77117 19239.3 13.2946 -29.5869 2.02986 19297.3 GPRESSURE: 1589 -2074.79 -18.3803 -26.6873 17.1375 -2317.75 13.5737 -11.3352 57.1377 -2419.35 ENERGY: 1589 159.2419 511.7385 1590.0516 17.0162 -255780.3979 25482.7513 49.0184 0.0000 0.0000 -227970.5800 0.0000 -227970.5800 -227970.5800 0.0000 19217.1010 -2270.6296 609237.9502 19217.1010 -2270.6296 LINE MINIMIZER REDUCING GRADIENT FROM 34782.6 TO 34.7826 PRESSURE: 1590 19121.7 -19.2405 -29.9461 12.1693 19256.1 13.8771 -11.9017 2.69529 19305 GPRESSURE: 1590 -2076.46 -5.32477 -10.894 33.8302 -2309.72 7.88755 8.89463 51.0258 -2420.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 167.8683 519.2214 1589.5090 17.9551 -255817.6313 25493.1999 49.1306 0.0000 0.0000 -227980.7470 0.0000 -227980.7470 -227980.7470 0.0000 19227.5826 -2268.8363 609237.9502 19227.5826 -2268.8363 PRESSURE: 1591 19125.8 -4.2121 -11.4136 26.8429 19272.6 14.2937 7.15749 3.19554 19307.6 GPRESSURE: 1591 -2080.5 8.39827 6.01593 51.2972 -2302.26 2.53269 30.0442 45.0127 -2425.87 ENERGY: 1591 238.6017 554.7104 1591.5816 23.5143 -255839.3227 25513.6675 49.3756 0.0000 0.0000 -227867.8716 0.0000 -227867.8716 -227867.8716 0.0000 19235.3515 -2269.5424 609237.9502 19235.3515 -2269.5424 LINE MINIMIZER BRACKET: DX 0.00205494 0.00205494 DU -10.167 112.875 DUDX -34782.6 24916.1 84793.5 PRESSURE: 1592 19119.1 -25.2725 -37.3032 6.28345 19249.1 13.6716 -19.4798 2.45472 19302.5 GPRESSURE: 1592 -2075.43 -10.8387 -17.6349 26.8074 -2312.96 10.2358 0.314981 53.6088 -2419.25 ENERGY: 1592 156.6775 512.6943 1589.3894 16.9974 -255803.9686 25487.7048 49.0677 0.0000 0.0000 -227991.4375 0.0000 -227991.4375 -227991.4375 0.0000 19223.5774 -2269.2115 609237.9502 19223.5774 -2269.2115 LINE MINIMIZER BRACKET: DX 0.00119769 0.000857248 DU -20.8575 10.6905 DUDX -34782.6 -68.7577 24916.1 PRESSURE: 1593 19119.4 -24.6756 -36.5819 6.86516 19249.8 13.6962 -18.7353 2.48509 19302.8 GPRESSURE: 1593 -2075.51 -10.2948 -16.9696 27.5051 -2312.62 10.001 1.15963 53.3569 -2419.31 ENERGY: 1593 157.3083 513.1260 1589.3790 17.0568 -255805.4509 25488.1782 49.0729 0.0000 0.0000 -227991.3296 0.0000 -227991.3296 -227991.3296 0.0000 19224.0051 -2269.1465 609237.9502 19224.0051 -2269.1465 LINE MINIMIZER BRACKET: DX 0.00119769 8.57248e-05 DU -20.8575 0.107903 DUDX -34782.6 -68.7577 2424.07 PRESSURE: 1594 19119.2 -25.2131 -37.223 6.34056 19249.2 13.682 -19.3964 2.4656 19302.5 GPRESSURE: 1594 -2075.44 -10.7865 -17.5612 26.8788 -2312.92 10.22 0.408319 53.5908 -2419.24 ENERGY: 1594 156.7357 512.7353 1589.3882 17.0030 -255804.0764 25487.7527 49.0682 0.0000 0.0000 -227991.3935 0.0000 -227991.3935 -227991.3935 0.0000 19223.6277 -2269.1971 609237.9502 19223.6277 -2269.1971 LINE MINIMIZER BRACKET: DX 0.00119769 8.57248e-06 DU -20.8575 0.0440088 DUDX -34782.6 -68.7577 180.715 PRESSURE: 1595 19119.1 -25.2733 -37.2977 6.2834 19249.1 13.6698 -19.4731 2.45346 19302.5 GPRESSURE: 1595 -2075.42 -10.8393 -17.6295 26.8089 -2312.95 10.2325 0.319614 53.604 -2419.24 ENERGY: 1595 156.6833 512.6983 1589.3893 16.9980 -255803.9552 25487.7128 49.0677 0.0000 0.0000 -227991.4058 0.0000 -227991.4058 -227991.4058 0.0000 19223.5895 -2269.2024 609237.9502 19223.5895 -2269.2024 LINE MINIMIZER BRACKET: DX 0.00119769 8.57248e-07 DU -20.8575 0.0316773 DUDX -34782.6 -68.7577 -43.6784 PRESSURE: 1596 19119.1 -25.2725 -37.3035 6.28366 19249.1 13.6716 -19.4797 2.45474 19302.5 GPRESSURE: 1596 -2075.43 -10.8388 -17.6351 26.8077 -2312.96 10.2358 0.315013 53.6088 -2419.25 ENERGY: 1596 156.6775 512.6943 1589.3894 16.9974 -255803.9684 25487.7048 49.0677 0.0000 0.0000 -227991.4373 0.0000 -227991.4373 -227991.4373 0.0000 19223.5773 -2269.2117 609237.9502 19223.5773 -2269.2117 LINE MINIMIZER REDUCING GRADIENT FROM 28730.9 TO 28.7309 PRESSURE: 1597 19131.9 -21.6719 -30.4712 9.63182 19254.3 7.44633 -11.8942 -3.52219 19326.2 GPRESSURE: 1597 -2072.87 -9.17041 -14.8527 29.6734 -2312.62 1.05394 1.79175 51.1355 -2400.99 ENERGY: 1597 179.2971 520.4830 1589.6053 17.3965 -255844.9450 25498.7434 49.1536 0.0000 0.0000 -227990.2660 0.0000 -227990.2660 -227990.2660 0.0000 19237.4382 -2262.1606 609237.9502 19237.4382 -2262.1606 LINE MINIMIZER BRACKET: DX 0 0.00249103 DU 0 1.17126 DUDX -28730.9 -28730.9 29720.5 PRESSURE: 1598 19126.1 -23.7825 -34.363 7.65021 19252.1 10.79 -16.1687 -0.303147 19314.8 GPRESSURE: 1598 -2073.46 -10.2681 -16.632 27.9848 -2312.23 5.88358 0.691498 52.5948 -2409.69 ENERGY: 1598 157.2050 512.3420 1589.3578 17.0071 -255826.0069 25491.9363 49.0923 0.0000 0.0000 -228009.0664 0.0000 -228009.0664 -228009.0664 0.0000 19230.9876 -2265.1283 609237.9502 19230.9876 -2265.1283 LINE MINIMIZER BRACKET: DX 0.00122546 0.00126557 DU -17.6291 18.8004 DUDX -28730.9 -30.2325 29720.5 PRESSURE: 1599 19126.8 -23.5995 -34.0206 7.81915 19252.4 10.4782 -15.7878 -0.602946 19316 GPRESSURE: 1599 -2073.33 -10.1837 -16.4956 28.1289 -2312.21 5.42243 0.760605 52.4732 -2408.77 ENERGY: 1599 158.4303 512.7667 1589.3698 17.0286 -255828.0559 25492.5097 49.0968 0.0000 0.0000 -228008.8542 0.0000 -228008.8542 -228008.8542 0.0000 19231.6910 -2264.7718 609237.9502 19231.6910 -2264.7718 LINE MINIMIZER BRACKET: DX 0.00122546 0.000126557 DU -17.6291 0.212217 DUDX -28730.9 -30.2325 2939.77 PRESSURE: 1600 19126.2 -23.7611 -34.3432 7.66957 19252.1 10.7693 -16.1447 -0.323007 19314.9 GPRESSURE: 1600 -2072.72 -8.64163 -17.5242 27.5819 -2312.84 4.86765 -2.26891 51.4484 -2409.66 TIMING: 1600 CPU: 5.18177, 0.0031343/step Wall: 5.18177, 0.0031343/step, 0.000348255 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 157.3177 512.3805 1589.3589 17.0091 -255826.1892 25491.9861 49.0927 0.0000 0.0000 -228009.0442 0.0000 -228009.0442 -228009.0442 0.0000 19231.0585 -2265.0775 609237.9502 19231.0585 -2265.0775 LINE MINIMIZER BRACKET: DX 0.00122546 1.26557e-05 DU -17.6291 0.022286 DUDX -28730.9 -30.2325 266.771 PRESSURE: 1601 19126.1 -23.7827 -34.3678 7.64973 19252.1 10.7863 -16.1723 -0.306621 19314.8 GPRESSURE: 1601 -2072.73 -8.65501 -17.5308 27.5603 -2312.85 4.89855 -2.26522 51.4481 -2409.75 ENERGY: 1601 157.2161 512.3458 1589.3579 17.0073 -255826.0162 25491.9440 49.0923 0.0000 0.0000 -228009.0528 0.0000 -228009.0528 -228009.0528 0.0000 19230.9971 -2265.1072 609237.9502 19230.9971 -2265.1072 LINE MINIMIZER BRACKET: DX 0.00122546 1.26557e-06 DU -17.6291 0.013647 DUDX -28730.9 -30.2325 -0.488031 PRESSURE: 1602 19126.1 -23.7821 -34.3619 7.65052 19252.1 10.7897 -16.1681 -0.302743 19314.8 GPRESSURE: 1602 -2072.73 -8.65286 -17.5223 27.5627 -2312.85 4.90279 -2.26034 51.4475 -2409.76 ENERGY: 1602 157.2050 512.3420 1589.3578 17.0071 -255826.0028 25491.9364 49.0923 0.0000 0.0000 -228009.0623 0.0000 -228009.0623 -228009.0623 0.0000 19230.9885 -2265.1127 609237.9502 19230.9885 -2265.1127 LINE MINIMIZER REDUCING GRADIENT FROM 27777.2 TO 27.7772 PRESSURE: 1603 19122.7 -16.3622 -28.8551 14.5205 19255.6 9.65916 -9.93726 -1.21403 19300.5 GPRESSURE: 1603 -2082.18 0.625044 -16.527 31.1604 -2306.98 10.2873 0.578982 56.8981 -2430.78 ENERGY: 1603 182.6466 514.9953 1590.5717 17.5353 -255870.7433 25504.2782 49.1629 0.0000 0.0000 -228011.5533 0.0000 -228011.5533 -228011.5533 0.0000 19226.2537 -2273.3149 609237.9502 19226.2537 -2273.3149 PRESSURE: 1604 19114.8 -8.33544 -20.7345 21.9996 19257.6 8.46179 -1.09493 -2.19271 19281.5 GPRESSURE: 1604 -2095.5 11.2512 -13.2867 36.0019 -2302.38 15.4167 6.02931 61.7264 -2455.83 ENERGY: 1604 280.4203 552.8062 1593.8754 21.9786 -255899.1884 25527.7563 49.3601 0.0000 0.0000 -227872.9915 0.0000 -227872.9915 -227872.9915 0.0000 19217.9716 -2284.5708 609237.9502 19217.9716 -2284.5708 LINE MINIMIZER BRACKET: DX 0.00260188 0.00260188 DU -2.49105 138.562 DUDX -27777.2 25971.1 80541.6 PRESSURE: 1605 19124.9 -20.0063 -31.8154 11.141 19254.2 10.2268 -13.2466 -0.753179 19308 GPRESSURE: 1605 -2077.06 -4.02389 -17.2555 29.2998 -2309.59 7.70704 -1.09599 54.3614 -2420.04 ENERGY: 1605 161.3610 509.3132 1589.7167 16.7993 -255851.1608 25497.0441 49.1130 0.0000 0.0000 -228027.8134 0.0000 -228027.8134 -228027.8134 0.0000 19229.0355 -2268.8959 609237.9502 19229.0355 -2268.8959 LINE MINIMIZER BRACKET: DX 0.00134719 0.00125468 DU -18.7511 16.2601 DUDX -27777.2 -71.7712 25971.1 PRESSURE: 1606 19124.8 -19.6549 -31.5369 11.465 19254.3 10.173 -12.9346 -0.79645 19307.3 GPRESSURE: 1606 -2077.51 -3.58086 -17.1935 29.4706 -2309.32 7.96769 -0.951083 54.625 -2421.07 ENERGY: 1606 162.7330 509.5116 1589.7796 16.8323 -255853.2928 25497.6543 49.1167 0.0000 0.0000 -228027.6654 0.0000 -228027.6654 -228027.6654 0.0000 19228.7991 -2269.2996 609237.9502 19228.7991 -2269.2996 LINE MINIMIZER BRACKET: DX 0.00134719 0.000125468 DU -18.7511 0.148029 DUDX -27777.2 -71.7712 2521.88 PRESSURE: 1607 19124.9 -19.9872 -31.7855 11.1571 19254.2 10.2196 -13.2127 -0.759741 19307.9 GPRESSURE: 1607 -2077.1 -3.99547 -17.2452 29.3021 -2309.56 7.73613 -1.08205 54.3843 -2420.15 ENERGY: 1607 161.4906 509.3294 1589.7228 16.8022 -255851.3738 25497.0995 49.1134 0.0000 0.0000 -228027.8159 0.0000 -228027.8159 -228027.8159 0.0000 19229.0090 -2268.9390 609237.9502 19229.0090 -2268.9390 LINE MINIMIZER BRACKET: DX 1.25468e-05 0.000112922 DU -0.0024388 0.150468 DUDX -71.7712 187.411 2521.88 PRESSURE: 1608 19124.9 -19.9914 -31.7919 11.1534 19254.2 10.2312 -13.2199 -0.748113 19308 GPRESSURE: 1608 -2077.1 -4.00109 -17.2483 29.3036 -2309.57 7.73767 -1.08286 54.3894 -2420.12 ENERGY: 1608 161.4586 509.3253 1589.7213 16.8015 -255851.3288 25497.0837 49.1133 0.0000 0.0000 -228027.8250 0.0000 -228027.8250 -228027.8250 0.0000 19229.0127 -2268.9304 609237.9502 19229.0127 -2268.9304 LINE MINIMIZER BRACKET: DX 9.46736e-06 3.07949e-06 DU -0.0116257 0.00918688 DUDX -71.7712 123.856 187.411 PRESSURE: 1609 19124.9 -19.9923 -31.7971 11.153 19254.2 10.232 -13.2257 -0.747417 19308 GPRESSURE: 1609 -2077.1 -4.00396 -17.2512 29.3042 -2309.57 7.73797 -1.09172 54.3852 -2420.11 ENERGY: 1609 161.4488 509.3241 1589.7208 16.8013 -255851.3106 25497.0841 49.1133 0.0000 0.0000 -228027.8182 0.0000 -228027.8182 -228027.8182 0.0000 19229.0160 -2268.9261 609237.9502 19229.0160 -2268.9261 LINE MINIMIZER BRACKET: DX 9.46736e-07 3.07949e-06 DU -0.00679766 0.00918688 DUDX 104.16 123.856 187.411 PRESSURE: 1610 19124.9 -19.9913 -31.7919 11.1534 19254.2 10.2311 -13.2197 -0.747967 19308 GPRESSURE: 1610 -2077.1 -4.00103 -17.2482 29.3037 -2309.57 7.73755 -1.08271 54.3896 -2420.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 161.4586 509.3253 1589.7213 16.8015 -255851.3292 25497.0836 49.1133 0.0000 0.0000 -228027.8255 0.0000 -228027.8255 -228027.8255 0.0000 19229.0125 -2268.9307 609237.9502 19229.0125 -2268.9307 LINE MINIMIZER REDUCING GRADIENT FROM 31851.8 TO 31.8518 PRESSURE: 1611 19117.4 -38.7536 -27.8967 -8.60422 19246 17.1705 -8.8415 6.42607 19317.3 GPRESSURE: 1611 -2087.16 -26.6967 -12.0437 7.58978 -2310.95 20.4266 6.65946 62.3429 -2402.8 ENERGY: 1611 173.4513 512.0114 1590.6732 18.0679 -255889.4436 25507.9002 49.1897 0.0000 0.0000 -228038.1499 0.0000 -228038.1499 -228038.1499 0.0000 19226.8811 -2266.9725 609237.9502 19226.8811 -2266.9725 PRESSURE: 1612 19107.3 -57.1691 -22.3309 -28.0158 19237.2 24.0339 -2.79022 13.5229 19323.2 GPRESSURE: 1612 -2099.13 -49.3363 -5.771 -14.0454 -2312.7 33.4839 15.6798 70.1794 -2387.98 ENERGY: 1612 248.7134 539.9800 1593.0110 21.5476 -255911.9717 25528.9701 49.3948 0.0000 0.0000 -227930.3548 0.0000 -227930.3548 -227930.3548 0.0000 19222.5767 -2266.6026 609237.9502 19222.5767 -2266.6026 LINE MINIMIZER BRACKET: DX 0.00216126 0.00216126 DU -10.3243 107.795 DUDX -31851.8 22438.2 77575.6 PRESSURE: 1613 19120.9 -31.0602 -29.6979 -0.499921 19249.5 14.3378 -10.8421 3.49664 19313.9 GPRESSURE: 1613 -2082.71 -17.3482 -14.3031 16.5439 -2310.31 15.1506 3.31217 59.0936 -2409.57 ENERGY: 1613 160.8430 507.8390 1590.1040 17.2667 -255875.5648 25502.2789 49.1426 0.0000 0.0000 -228048.0906 0.0000 -228048.0906 -228048.0906 0.0000 19228.0740 -2267.5337 609237.9502 19228.0740 -2267.5337 LINE MINIMIZER BRACKET: DX 0.00127031 0.00089095 DU -20.265 9.94066 DUDX -31851.8 -51.2301 22438.2 PRESSURE: 1614 19120.5 -31.8343 -29.5329 -1.31604 19249.1 14.6234 -10.6565 3.79331 19314.3 GPRESSURE: 1614 -2083.15 -18.286 -14.0874 15.6466 -2310.37 15.6762 3.63586 59.4256 -2408.88 ENERGY: 1614 161.6198 508.0621 1590.1500 17.3294 -255877.0938 25502.7696 49.1463 0.0000 0.0000 -228048.0165 0.0000 -228048.0165 -228048.0165 0.0000 19227.9686 -2267.4693 609237.9502 19227.9686 -2267.4693 LINE MINIMIZER BRACKET: DX 0.00127031 8.9095e-05 DU -20.265 0.0740102 DUDX -31851.8 -51.2301 2189.98 PRESSURE: 1615 19120.8 -31.1431 -29.673 -0.586081 19249.4 14.366 -10.8159 3.52615 19313.9 GPRESSURE: 1615 -2082.78 -17.4464 -14.2705 16.448 -2310.32 15.2058 3.35091 59.1264 -2409.51 ENERGY: 1615 160.9158 507.8594 1590.1085 17.2728 -255875.7623 25502.3318 49.1429 0.0000 0.0000 -228048.1311 0.0000 -228048.1311 -228048.1311 0.0000 19228.0553 -2267.5360 609237.9502 19228.0553 -2267.5360 LINE MINIMIZER BRACKET: DX 8.9095e-06 8.01855e-05 DU -0.0405535 0.114564 DUDX -51.2301 172.728 2189.98 PRESSURE: 1616 19120.8 -31.1344 -29.6779 -0.577534 19249.4 14.3583 -10.8197 3.51865 19313.9 GPRESSURE: 1616 -2082.77 -17.436 -14.2767 16.4571 -2310.32 15.1944 3.34762 59.1223 -2409.51 ENERGY: 1616 160.9085 507.8573 1590.1080 17.2722 -255875.7544 25502.3287 49.1429 0.0000 0.0000 -228048.1367 0.0000 -228048.1367 -228048.1367 0.0000 19228.0557 -2267.5368 609237.9502 19228.0557 -2267.5368 LINE MINIMIZER BRACKET: DX 8.01855e-06 8.9095e-07 DU -0.0461544 0.00560084 DUDX -51.2301 150.51 172.728 PRESSURE: 1617 19120.8 -31.1233 -29.6776 -0.566735 19249.4 14.3537 -10.8208 3.51473 19313.9 GPRESSURE: 1617 -2082.76 -17.4271 -14.2761 16.4714 -2310.32 15.1857 3.3464 59.115 -2409.52 ENERGY: 1617 160.9019 507.8555 1590.1076 17.2716 -255875.7196 25502.3280 49.1429 0.0000 0.0000 -228048.1121 0.0000 -228048.1121 -228048.1121 0.0000 19228.0629 -2267.5315 609237.9502 19228.0629 -2267.5315 LINE MINIMIZER BRACKET: DX 8.01855e-07 8.9095e-07 DU -0.0246386 0.00560084 DUDX 130.402 150.51 172.728 PRESSURE: 1618 19120.8 -31.1343 -29.6778 -0.577456 19249.4 14.3585 -10.8197 3.51845 19313.9 GPRESSURE: 1618 -2082.77 -17.4359 -14.2767 16.4572 -2310.32 15.1946 3.34769 59.1222 -2409.51 ENERGY: 1618 160.9085 507.8573 1590.1080 17.2722 -255875.7543 25502.3287 49.1429 0.0000 0.0000 -228048.1366 0.0000 -228048.1366 -228048.1366 0.0000 19228.0556 -2267.5369 609237.9502 19228.0556 -2267.5369 LINE MINIMIZER REDUCING GRADIENT FROM 31631 TO 31.631 PRESSURE: 1619 19108.2 -15.5028 -29.3294 14.1961 19249 18.5158 -9.99971 7.9228 19308.7 GPRESSURE: 1619 -2101.3 -0.684068 -15.8481 40.3929 -2309.16 22.0275 5.38904 62.2887 -2413 ENERGY: 1619 170.0752 513.0961 1590.6631 17.7158 -255910.8992 25513.0261 49.2153 0.0000 0.0000 -228057.1078 0.0000 -228057.1078 -228057.1078 0.0000 19221.9477 -2274.4852 609237.9502 19221.9477 -2274.4852 PRESSURE: 1620 19093.1 0.609265 -29.8491 29.4491 19247.7 23.6238 -10.0475 13.2767 19299.3 GPRESSURE: 1620 -2119.18 23.9942 -22.1245 66.8223 -2319.37 31.7614 6.54298 64.2044 -2423.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 242.0104 544.2884 1592.5298 19.7226 -255931.3127 25533.4560 49.4006 0.0000 0.0000 -227949.9049 0.0000 -227949.9049 -227949.9049 0.0000 19213.3353 -2287.2183 609237.9502 19213.3353 -2287.2183 LINE MINIMIZER BRACKET: DX 0.00209819 0.00209819 DU -8.97121 107.203 DUDX -31631 23290.4 79438.2 PRESSURE: 1621 19113.9 -22.1547 -29.3776 7.90653 19249.3 16.6302 -10.2483 5.93337 19311.5 GPRESSURE: 1621 -2090.71 -0.23598 -18.9355 32.1436 -2319.96 21.1415 4.21215 59.2801 -2413.81 ENERGY: 1621 158.5993 507.7008 1590.2462 17.3386 -255897.8635 25507.4033 49.1709 0.0000 0.0000 -228067.4043 0.0000 -228067.4043 -228067.4043 0.0000 19224.8662 -2274.8295 609237.9502 19224.8662 -2274.8295 LINE MINIMIZER BRACKET: DX 0.00121182 0.000886372 DU -19.2677 10.2965 DUDX -31631 -81.8022 23290.4 PRESSURE: 1622 19113.3 -21.4913 -29.3793 8.53429 19249.3 16.8197 -10.229 6.13086 19311.2 GPRESSURE: 1622 -2091.51 0.472765 -19.0183 33.1598 -2319.9 21.4426 4.28652 59.4227 -2413.96 ENERGY: 1622 159.2444 508.0301 1590.2764 17.3638 -255899.2278 25507.8955 49.1745 0.0000 0.0000 -228067.2432 0.0000 -228067.2432 -228067.2432 0.0000 19224.6082 -2275.1226 609237.9502 19224.6082 -2275.1226 LINE MINIMIZER BRACKET: DX 0.00121182 8.86372e-05 DU -19.2677 0.161087 DUDX -31631 -81.8022 2243.69 PRESSURE: 1623 19113.8 -22.086 -29.3748 7.97189 19249.3 16.6541 -10.242 5.95613 19311.4 GPRESSURE: 1623 -2090.79 -0.158714 -18.9414 32.2477 -2319.95 21.1819 4.22692 59.2981 -2413.84 ENERGY: 1623 158.6588 507.7316 1590.2491 17.3410 -255898.0091 25507.4502 49.1713 0.0000 0.0000 -228067.4070 0.0000 -228067.4070 -228067.4070 0.0000 19224.8398 -2274.8603 609237.9502 19224.8398 -2274.8603 LINE MINIMIZER BRACKET: DX 8.86372e-06 7.97735e-05 DU -0.00276512 0.163852 DUDX -81.8022 150.659 2243.69 PRESSURE: 1624 19113.8 -22.1037 -29.3765 7.95603 19249.3 16.6463 -10.2437 5.94997 19311.4 GPRESSURE: 1624 -2090.77 -0.182171 -18.9438 32.2225 -2319.94 21.1705 4.22516 59.2919 -2413.83 ENERGY: 1624 158.6490 507.7266 1590.2487 17.3406 -255897.9525 25507.4485 49.1712 0.0000 0.0000 -228067.3680 0.0000 -228067.3680 -228067.3680 0.0000 19224.8516 -2274.8467 609237.9502 19224.8516 -2274.8467 LINE MINIMIZER BRACKET: DX 1.44331e-06 7.97735e-05 DU -0.0390396 0.163852 DUDX 112.761 150.659 2243.69 PRESSURE: 1625 19113.8 -22.0859 -29.3746 7.97195 19249.3 16.654 -10.242 5.95602 19311.4 GPRESSURE: 1625 -2090.79 -0.158581 -18.9412 32.2478 -2319.95 21.1818 4.22688 59.298 -2413.84 ENERGY: 1625 158.6588 507.7316 1590.2491 17.3410 -255898.0091 25507.4502 49.1713 0.0000 0.0000 -228067.4071 0.0000 -228067.4071 -228067.4071 0.0000 19224.8397 -2274.8604 609237.9502 19224.8397 -2274.8604 LINE MINIMIZER REDUCING GRADIENT FROM 29376.9 TO 29.3769 PRESSURE: 1626 19126.5 -17.18 -34.3957 12.5301 19269.8 8.30038 -14.8998 -2.17925 19326.8 GPRESSURE: 1626 -2080.2 8.7921 -26.717 39.3307 -2308.85 10.112 -0.998382 45.7012 -2400.38 ENERGY: 1626 171.4502 512.8516 1591.2712 18.2166 -255934.6765 25518.1235 49.2648 0.0000 0.0000 -228073.4986 0.0000 -228073.4986 -228073.4986 0.0000 19241.0482 -2263.1442 609237.9502 19241.0482 -2263.1442 PRESSURE: 1627 19136.6 -10.2274 -37.8803 19.1359 19288.3 -0.0255975 -18.0188 -10.2858 19338.4 GPRESSURE: 1627 -2072.04 19.4963 -33.3711 48.175 -2299.77 -0.405786 -4.75344 32.2766 -2390.76 ENERGY: 1627 246.5054 543.7628 1594.0244 22.8321 -255957.3145 25538.3406 49.4809 0.0000 0.0000 -227962.3682 0.0000 -227962.3682 -227962.3682 0.0000 19254.4439 -2254.1885 609237.9502 19254.4439 -2254.1885 LINE MINIMIZER BRACKET: DX 0.00219337 0.00219337 DU -6.09152 111.13 DUDX -29376.9 23838.9 77621.6 PRESSURE: 1628 19121.2 -19.6327 -32.3511 10.2336 19260.9 12.0479 -13.0169 1.47094 19320.5 GPRESSURE: 1628 -2084.64 4.55935 -23.3697 35.9368 -2313.53 15.0228 1.14917 51.8119 -2405.85 ENERGY: 1628 158.0359 507.3440 1590.5953 17.3434 -255919.9965 25512.2425 49.2078 0.0000 0.0000 -228085.2276 0.0000 -228085.2276 -228085.2276 0.0000 19234.1704 -2268.0058 609237.9502 19234.1704 -2268.0058 LINE MINIMIZER BRACKET: DX 0.00121112 0.00098225 DU -17.8205 11.729 DUDX -29376.9 -64.6609 23838.9 PRESSURE: 1629 19121.7 -19.4084 -32.5641 10.4415 19261.8 11.6738 -13.2144 1.10684 19321.1 GPRESSURE: 1629 -2084.15 4.96403 -23.7097 36.2563 -2313.05 14.5231 0.922293 51.2039 -2405.27 ENERGY: 1629 158.8158 507.6601 1590.6471 17.3961 -255921.6089 25512.7479 49.2124 0.0000 0.0000 -228085.1296 0.0000 -228085.1296 -228085.1296 0.0000 19234.8834 -2267.4931 609237.9502 19234.8834 -2267.4931 LINE MINIMIZER BRACKET: DX 0.00121112 9.8225e-05 DU -17.8205 0.0980236 DUDX -29376.9 -64.6609 2319.91 PRESSURE: 1630 19121.2 -19.6068 -32.3739 10.2573 19261 12.0057 -13.0399 1.42978 19320.5 GPRESSURE: 1630 -2084.57 4.60294 -23.405 35.9705 -2313.48 14.9678 1.12251 51.7445 -2405.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 158.1083 507.3732 1590.6003 17.3483 -255920.1394 25512.2969 49.2082 0.0000 0.0000 -228085.2041 0.0000 -228085.2041 -228085.2041 0.0000 19234.2481 -2267.9480 609237.9502 19234.2481 -2267.9480 LINE MINIMIZER BRACKET: DX 0.00121112 9.8225e-06 DU -17.8205 0.0234983 DUDX -29376.9 -64.6609 173.786 PRESSURE: 1631 19121.2 -19.6332 -32.3509 10.2321 19260.9 12.0393 -13.0171 1.46252 19320.5 GPRESSURE: 1631 -2084.63 4.56072 -23.3709 35.9385 -2313.53 15.0131 1.14682 51.8001 -2405.85 ENERGY: 1631 158.0431 507.3469 1590.5958 17.3439 -255920.0031 25512.2462 49.2078 0.0000 0.0000 -228085.2194 0.0000 -228085.2194 -228085.2194 0.0000 19234.1763 -2268.0008 609237.9502 19234.1763 -2268.0008 LINE MINIMIZER BRACKET: DX 0.00121112 9.8225e-07 DU -17.8205 0.00819418 DUDX -29376.9 -64.6609 -40.9209 PRESSURE: 1632 19121.2 -19.6326 -32.351 10.2337 19260.9 12.0476 -13.0169 1.47089 19320.5 GPRESSURE: 1632 -2084.64 4.55942 -23.3696 35.9368 -2313.53 15.0225 1.14926 51.8119 -2405.85 ENERGY: 1632 158.0359 507.3440 1590.5953 17.3434 -255919.9976 25512.2425 49.2078 0.0000 0.0000 -228085.2287 0.0000 -228085.2287 -228085.2287 0.0000 19234.1705 -2268.0057 609237.9502 19234.1705 -2268.0057 LINE MINIMIZER REDUCING GRADIENT FROM 27062.8 TO 27.0628 PRESSURE: 1633 19132.1 -16.383 -26.4002 13.667 19272.6 20.7501 -6.95762 10.3021 19335 GPRESSURE: 1633 -2081.77 7.19129 -17.2676 36.9799 -2318.76 23.2311 5.14491 60.6827 -2408.06 ENERGY: 1633 172.1393 515.2279 1591.2370 17.7520 -255964.4321 25524.0555 49.3156 0.0000 0.0000 -228094.7049 0.0000 -228094.7049 -228094.7049 0.0000 19246.5416 -2269.5319 609237.9502 19246.5416 -2269.5319 PRESSURE: 1634 19139.6 -12.1398 -19.2956 18.0961 19283.2 29.5838 0.255844 19.2596 19347.9 GPRESSURE: 1634 -2081.84 11.2415 -10.0675 39.1894 -2324.88 31.734 10.4014 69.736 -2410.77 ENERGY: 1634 244.4964 547.4153 1592.9827 20.2374 -255995.2639 25545.8412 49.5221 0.0000 0.0000 -227994.7688 0.0000 -227994.7688 -227994.7688 0.0000 19256.9215 -2272.4939 609237.9502 19256.9215 -2272.4939 LINE MINIMIZER BRACKET: DX 0.00234949 0.00234949 DU -9.47618 99.9361 DUDX -27062.8 19048.7 65969.1 PRESSURE: 1635 19128 -17.8346 -29.0003 12.1391 19267.9 17.1522 -9.60311 6.65039 19329.2 GPRESSURE: 1635 -2082.55 5.94146 -19.9155 36.4219 -2316.46 19.7968 3.33607 57.0078 -2407.03 ENERGY: 1635 159.2654 509.0379 1590.8403 17.3330 -255947.7501 25518.0522 49.2592 0.0000 0.0000 -228103.9621 0.0000 -228103.9621 -228103.9621 0.0000 19241.7063 -2268.6820 609237.9502 19241.7063 -2268.6820 LINE MINIMIZER BRACKET: DX 0.00138002 0.000969475 DU -18.7334 9.25718 DUDX -27062.8 -81.1514 19048.7 PRESSURE: 1636 19128.4 -17.7021 -28.7504 12.2793 19268.4 17.5134 -9.34772 7.01731 19329.8 GPRESSURE: 1636 -2082.47 6.0484 -19.6578 36.4645 -2316.67 20.1414 3.50491 57.3793 -2407.12 ENERGY: 1636 160.1063 509.4701 1590.8716 17.3591 -255949.5228 25518.5811 49.2641 0.0000 0.0000 -228103.8705 0.0000 -228103.8705 -228103.8705 0.0000 19242.2067 -2268.7541 609237.9502 19242.2067 -2268.7541 LINE MINIMIZER BRACKET: DX 0.00138002 9.69475e-05 DU -18.7334 0.0916232 DUDX -27062.8 -81.1514 1824.63 PRESSURE: 1637 19128.1 -17.8272 -28.9731 12.1479 19268 17.1842 -9.57571 6.68077 19329.3 GPRESSURE: 1637 -2082.54 5.94284 -19.8878 36.42 -2316.47 19.8285 3.35412 57.0381 -2407.04 ENERGY: 1637 159.3451 509.0792 1590.8433 17.3355 -255947.9085 25518.1083 49.2597 0.0000 0.0000 -228103.9374 0.0000 -228103.9374 -228103.9374 0.0000 19241.7614 -2268.6846 609237.9502 19241.7614 -2268.6846 LINE MINIMIZER BRACKET: DX 0.00138002 9.69475e-06 DU -18.7334 0.0246834 DUDX -27062.8 -81.1514 109.354 PRESSURE: 1638 19128 -17.8377 -28.9913 12.1362 19267.9 17.1579 -9.59399 6.65541 19329.2 GPRESSURE: 1638 -2082.56 5.93782 -19.906 36.4187 -2316.46 19.8031 3.34359 57.0151 -2407.04 ENERGY: 1638 159.2733 509.0420 1590.8406 17.3333 -255947.7714 25518.0508 49.2592 0.0000 0.0000 -228103.9722 0.0000 -228103.9722 -228103.9722 0.0000 19241.7070 -2268.6870 609237.9502 19241.7070 -2268.6870 LINE MINIMIZER BRACKET: DX 9.69475e-07 8.72527e-06 DU -0.0101004 0.0347838 DUDX -81.1514 -62.1 109.354 PRESSURE: 1639 19128 -17.8348 -28.9923 12.1394 19267.9 17.161 -9.59595 6.65764 19329.2 GPRESSURE: 1639 -2082.57 5.94086 -19.9061 36.4186 -2316.46 19.8079 3.33994 57.0169 -2407.04 ENERGY: 1639 159.2805 509.0457 1590.8409 17.3335 -255947.8144 25518.0595 49.2593 0.0000 0.0000 -228103.9951 0.0000 -228103.9951 -228103.9951 0.0000 19241.7091 -2268.6908 609237.9502 19241.7091 -2268.6908 LINE MINIMIZER BRACKET: DX 8.72527e-07 7.85274e-06 DU -0.0228951 0.0576789 DUDX -62.1 -44.9373 109.354 PRESSURE: 1640 19128 -17.8309 -28.9882 12.1431 19267.9 17.1657 -9.59107 6.66261 19329.2 GPRESSURE: 1640 -2084.44 3.95732 -20.6245 35.0411 -2314.15 18.4774 2.13711 57.0048 -2407.76 TIMING: 1640 CPU: 5.30665, 0.00312193/step Wall: 5.30665, 0.00312193/step, 0.000312193 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 159.2869 509.0490 1590.8411 17.3337 -255947.8416 25518.0664 49.2593 0.0000 0.0000 -228104.0052 0.0000 -228104.0052 -228104.0052 0.0000 19241.7127 -2268.7842 609237.9502 19241.7127 -2268.7842 LINE MINIMIZER BRACKET: DX 7.85274e-07 7.06747e-06 DU -0.010089 0.0677679 DUDX -44.9373 -29.3327 109.354 PRESSURE: 1641 19128 -17.8332 -28.9934 12.1407 19267.9 17.1697 -9.59594 6.66623 19329.2 GPRESSURE: 1641 -2084.43 3.957 -20.6303 35.0374 -2314.15 18.4822 2.13208 57.0098 -2407.75 ENERGY: 1641 159.2927 509.0520 1590.8413 17.3339 -255947.8339 25518.0734 49.2594 0.0000 0.0000 -228103.9812 0.0000 -228103.9812 -228103.9812 0.0000 19241.7226 -2268.7792 609237.9502 19241.7226 -2268.7792 LINE MINIMIZER BRACKET: DX 7.85274e-07 7.06747e-07 DU -0.010089 0.0239349 DUDX -44.9373 -29.3327 -15.6518 PRESSURE: 1642 19128 -17.8307 -28.988 12.143 19267.9 17.1657 -9.59101 6.66287 19329.2 GPRESSURE: 1642 -2084.44 3.95756 -20.6244 35.0411 -2314.15 18.4774 2.13718 57.0051 -2407.76 ENERGY: 1642 159.2869 509.0490 1590.8411 17.3337 -255947.8414 25518.0664 49.2593 0.0000 0.0000 -228104.0049 0.0000 -228104.0049 -228104.0049 0.0000 19241.7129 -2268.7840 609237.9502 19241.7129 -2268.7840 LINE MINIMIZER REDUCING GRADIENT FROM 30172.7 TO 30.1727 PRESSURE: 1643 19155 -28.0701 -17.2565 2.36998 19288.8 26.2759 2.06712 15.929 19356.9 GPRESSURE: 1643 -2061.65 -13.0176 -9.11621 21.8449 -2297.35 24.5223 10.4796 60.5712 -2392.23 ENERGY: 1643 167.5013 518.2646 1590.5731 16.3387 -255989.6037 25530.8428 49.3480 0.0000 0.0000 -228116.7352 0.0000 -228116.7352 -228116.7352 0.0000 19266.8983 -2250.4112 609237.9502 19266.8983 -2250.4112 PRESSURE: 1644 19180.3 -36.8116 -5.30564 -5.90459 19308 35.5972 13.9445 25.4058 19384.3 GPRESSURE: 1644 -2039.81 -28.3005 2.3973 10.2795 -2282.09 31.0853 18.972 64.3817 -2376.04 ENERGY: 1644 225.9378 550.9606 1591.7783 17.3971 -256017.4877 25553.7377 49.5313 0.0000 0.0000 -228028.1449 0.0000 -228028.1449 -228028.1449 0.0000 19290.8521 -2232.6467 609237.9502 19290.8521 -2232.6467 LINE MINIMIZER BRACKET: DX 0.00209575 0.00209575 DU -12.7303 88.5903 DUDX -30172.7 17951.3 66554.4 PRESSURE: 1645 19145.2 -24.4216 -21.6608 5.84519 19281.2 22.8416 -2.31053 12.4374 19346.6 GPRESSURE: 1645 -2070 -6.87135 -13.4051 26.592 -2303.39 22.194 7.33771 59.2189 -2398.06 ENERGY: 1645 158.5380 512.0597 1590.4984 16.4659 -255975.6058 25524.9513 49.3038 0.0000 0.0000 -228123.7886 0.0000 -228123.7886 -228123.7886 0.0000 19257.6714 -2257.1486 609237.9502 19257.6714 -2257.1486 LINE MINIMIZER BRACKET: DX 0.00131281 0.000782945 DU -19.7837 7.05341 DUDX -30172.7 -88.8154 17951.3 PRESSURE: 1646 19146.2 -24.8047 -21.228 5.47946 19282 23.1967 -1.87856 12.7983 19347.7 GPRESSURE: 1646 -2069.16 -7.5038 -12.9809 26.0951 -2302.78 22.4389 7.64645 59.3648 -2397.46 ENERGY: 1646 159.1183 512.5316 1590.4966 16.4401 -255977.0804 25525.4829 49.3076 0.0000 0.0000 -228123.7032 0.0000 -228123.7032 -228123.7032 0.0000 19258.6071 -2256.4660 609237.9502 19258.6071 -2256.4660 LINE MINIMIZER BRACKET: DX 0.00131281 7.82945e-05 DU -19.7837 0.0853447 DUDX -30172.7 -88.8154 1711.31 PRESSURE: 1647 19145.3 -24.4654 -21.6197 5.80283 19281.3 22.8823 -2.26799 12.4783 19346.7 GPRESSURE: 1647 -2069.91 -6.93983 -13.3667 26.5379 -2303.33 22.2267 7.36785 59.2339 -2397.98 ENERGY: 1647 158.5929 512.1054 1590.4981 16.4632 -255975.7450 25525.0086 49.3042 0.0000 0.0000 -228123.7726 0.0000 -228123.7726 -228123.7726 0.0000 19257.7724 -2257.0724 609237.9502 19257.7724 -2257.0724 LINE MINIMIZER BRACKET: DX 0.00131281 7.82945e-06 DU -19.7837 0.0160076 DUDX -30172.7 -88.8154 91.2933 PRESSURE: 1648 19145.2 -24.4282 -21.6584 5.83785 19281.2 22.8466 -2.30675 12.4436 19346.6 GPRESSURE: 1648 -2069.98 -6.88109 -13.4019 26.5817 -2303.38 22.1973 7.33982 59.2233 -2398.03 ENERGY: 1648 158.5435 512.0643 1590.4984 16.4656 -255975.5952 25524.9659 49.3039 0.0000 0.0000 -228123.7537 0.0000 -228123.7537 -228123.7537 0.0000 19257.6900 -2257.1320 609237.9502 19257.6900 -2257.1320 LINE MINIMIZER BRACKET: DX 0.00131281 7.82945e-07 DU -19.7837 0.034872 DUDX -30172.7 -88.8154 -70.7441 PRESSURE: 1649 19145.2 -24.4216 -21.6608 5.84527 19281.2 22.8415 -2.3106 12.4373 19346.6 GPRESSURE: 1649 -2070 -6.87132 -13.4052 26.5922 -2303.39 22.1939 7.33758 59.2188 -2398.06 ENERGY: 1649 158.5380 512.0597 1590.4984 16.4659 -255975.6042 25524.9513 49.3038 0.0000 0.0000 -228123.7870 0.0000 -228123.7870 -228123.7870 0.0000 19257.6712 -2257.1488 609237.9502 19257.6712 -2257.1488 LINE MINIMIZER REDUCING GRADIENT FROM 30438.9 TO 30.4389 PRESSURE: 1650 19125.5 -11.2289 -14.0487 19.7999 19278.4 28.3131 5.41376 18.0703 19352 GPRESSURE: 1650 -2098.16 4.40283 -13.9752 42.4092 -2303.77 26.4624 14.1748 60.5827 -2392.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 172.4691 515.9882 1590.2975 16.8690 -256020.5235 25544.6082 49.4016 0.0000 0.0000 -228130.8899 0.0000 -228130.8899 -228130.8899 0.0000 19251.9651 -2264.7736 609237.9502 19251.9651 -2264.7736 PRESSURE: 1651 19106.4 1.84747 -5.48156 33.6374 19274.3 34.5403 14.0919 24.4603 19351.9 GPRESSURE: 1651 -2124.7 15.9493 -13.7946 58.5637 -2305.29 31.4115 22.0445 62.6593 -2391.25 ENERGY: 1651 247.3286 545.0593 1591.5826 20.2607 -256050.8775 25575.2027 49.6143 0.0000 0.0000 -228021.8293 0.0000 -228021.8293 -228021.8293 0.0000 19244.2127 -2273.7430 609237.9502 19244.2127 -2273.7430 LINE MINIMIZER BRACKET: DX 0.0021091 0.0021091 DU -7.10282 109.061 DUDX -30438.9 23900.3 79775.2 PRESSURE: 1652 19134.1 -17.0103 -17.4877 13.6833 19279.8 25.8181 1.92669 15.5041 19350.4 GPRESSURE: 1652 -2085.97 -0.587864 -13.7886 35.4198 -2303.42 24.5025 11.065 59.9084 -2394.26 ENERGY: 1652 158.9458 511.1375 1590.2027 16.3407 -256002.5846 25534.7497 49.3446 0.0000 0.0000 -228141.8636 0.0000 -228141.8636 -228141.8636 0.0000 19254.7576 -2261.2165 609237.9502 19254.7576 -2261.2165 LINE MINIMIZER BRACKET: DX 0.00118479 0.00092431 DU -18.0766 10.9738 DUDX -30438.9 -108.09 23900.3 PRESSURE: 1653 19133.2 -16.4289 -17.1492 14.2988 19279.7 26.0629 2.26909 15.7555 19350.6 GPRESSURE: 1653 -2087.2 -0.0899489 -13.8086 36.1179 -2303.45 24.6931 11.368 59.9745 -2394.04 ENERGY: 1653 159.7746 511.4032 1590.1993 16.3684 -256004.5133 25535.6405 49.3493 0.0000 0.0000 -228141.7781 0.0000 -228141.7781 -228141.7781 0.0000 19254.4935 -2261.5630 609237.9502 19254.4935 -2261.5630 LINE MINIMIZER BRACKET: DX 0.00118479 9.2431e-05 DU -18.0766 0.0855404 DUDX -30438.9 -108.09 2278.48 PRESSURE: 1654 19134 -16.9527 -17.4609 13.7461 19279.8 25.8478 1.95259 15.5341 19350.4 GPRESSURE: 1654 -2086.09 -0.54077 -13.7974 35.4892 -2303.42 24.5255 11.0839 59.9246 -2394.25 ENERGY: 1654 159.0235 511.1619 1590.2022 16.3432 -256002.7764 25534.8393 49.3450 0.0000 0.0000 -228141.8614 0.0000 -228141.8614 -228141.8614 0.0000 19254.7302 -2261.2515 609237.9502 19254.7302 -2261.2515 LINE MINIMIZER BRACKET: DX 0.00118479 9.2431e-06 DU -18.0766 0.00228536 DUDX -30438.9 -108.09 130.557 PRESSURE: 1655 19134.1 -16.9943 -17.4905 13.7005 19279.8 25.8205 1.92379 15.5068 19350.4 GPRESSURE: 1655 -2086 -0.572685 -13.7974 35.4402 -2303.42 24.503 11.0596 59.9098 -2394.26 ENERGY: 1655 158.9575 511.1412 1590.2026 16.3411 -256002.6297 25534.7597 49.3446 0.0000 0.0000 -228141.8830 0.0000 -228141.8830 -228141.8830 0.0000 19254.7491 -2261.2268 609237.9502 19254.7491 -2261.2268 LINE MINIMIZER BRACKET: DX 1.40581e-06 7.83728e-06 DU -0.0193768 0.0216621 DUDX -108.09 -71.6906 130.557 PRESSURE: 1656 19134.1 -16.9888 -17.4856 13.7056 19279.8 25.8218 1.92935 15.5083 19350.4 GPRESSURE: 1656 -2086 -0.570817 -13.7946 35.4448 -2303.42 24.5017 11.0676 59.9101 -2394.26 ENERGY: 1656 158.9641 511.1432 1590.2025 16.3413 -256002.6332 25534.7684 49.3447 0.0000 0.0000 -228141.8689 0.0000 -228141.8689 -228141.8689 0.0000 19254.7492 -2261.2264 609237.9502 19254.7492 -2261.2264 LINE MINIMIZER BRACKET: DX 1.40581e-06 7.83728e-07 DU -0.0193768 0.0140956 DUDX -108.09 -71.6906 -51.4106 PRESSURE: 1657 19134.1 -16.9941 -17.4906 13.7004 19279.8 25.8205 1.92371 15.5067 19350.4 GPRESSURE: 1657 -2086 -0.572513 -13.7975 35.4402 -2303.42 24.503 11.0596 59.9097 -2394.26 ENERGY: 1657 158.9575 511.1412 1590.2026 16.3411 -256002.6294 25534.7597 49.3446 0.0000 0.0000 -228141.8828 0.0000 -228141.8828 -228141.8828 0.0000 19254.7491 -2261.2268 609237.9502 19254.7491 -2261.2268 LINE MINIMIZER REDUCING GRADIENT FROM 27686.4 TO 27.6864 PRESSURE: 1658 19132.2 -20.8515 -26.0421 10.535 19270.7 22.0214 -6.72014 11.8695 19357.9 GPRESSURE: 1658 -2087.23 -5.44933 -28.0811 31.2303 -2303.87 20.9823 -1.59921 57.5353 -2382.16 ENERGY: 1658 172.8530 514.0957 1589.9351 17.6636 -256047.0862 25554.9112 49.4823 0.0000 0.0000 -228148.1454 0.0000 -228148.1454 -228148.1454 0.0000 19253.6256 -2257.7556 609237.9502 19253.6256 -2257.7556 PRESSURE: 1659 19128.6 -23.603 -34.1244 8.4757 19260.7 16.9822 -14.8935 6.99226 19360.9 GPRESSURE: 1659 -2089.57 -9.0106 -42.1515 28.033 -2304.97 16.4996 -13.9062 53.8763 -2373.86 ENERGY: 1659 252.3725 539.7632 1590.7460 20.9849 -256076.3351 25584.6375 49.7139 0.0000 0.0000 -228038.1171 0.0000 -228038.1171 -228038.1171 0.0000 19250.0688 -2256.1320 609237.9502 19250.0688 -2256.1320 LINE MINIMIZER BRACKET: DX 0.0023048 0.0023048 DU -6.26262 110.028 DUDX -27686.4 22417.9 73353 PRESSURE: 1660 19133.3 -19.2543 -22.2834 11.8233 19275 23.8757 -2.92149 13.6535 19355.2 GPRESSURE: 1660 -2083.91 -5.19196 -23.1878 33.9891 -2304.62 27.2347 4.55869 58.5502 -2388.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 158.5673 509.9514 1589.9196 16.8220 -256029.0761 25544.8224 49.4093 0.0000 0.0000 -228159.5840 0.0000 -228159.5840 -228159.5840 0.0000 19254.4834 -2258.8458 609237.9502 19254.4834 -2258.8458 LINE MINIMIZER BRACKET: DX 0.00127698 0.00102782 DU -17.7013 11.4386 DUDX -27686.4 -35.0792 22417.9 PRESSURE: 1661 19133.2 -19.4172 -22.6693 11.6918 19274.5 23.7028 -3.30906 13.4867 19355.5 GPRESSURE: 1661 -2083.98 -5.40112 -23.8244 33.8079 -2304.64 27.0777 3.9883 58.4392 -2387.48 ENERGY: 1661 159.4091 510.1612 1589.9115 16.8881 -256031.0050 25545.7511 49.4158 0.0000 0.0000 -228159.4682 0.0000 -228159.4682 -228159.4682 0.0000 19254.4211 -2258.7012 609237.9502 19254.4211 -2258.7012 LINE MINIMIZER BRACKET: DX 0.00127698 0.000102782 DU -17.7013 0.115796 DUDX -27686.4 -35.0792 2201.85 PRESSURE: 1662 19133.3 -19.2638 -22.3239 11.8178 19274.9 23.8609 -2.96226 13.6389 19355.2 GPRESSURE: 1662 -2083.92 -5.20461 -23.2524 33.976 -2304.63 27.2246 4.4962 58.5404 -2387.94 ENERGY: 1662 158.6456 509.9704 1589.9187 16.8284 -256029.2645 25544.9141 49.4100 0.0000 0.0000 -228159.5774 0.0000 -228159.5774 -228159.5774 0.0000 19254.4794 -2258.8293 609237.9502 19254.4794 -2258.8293 LINE MINIMIZER BRACKET: DX 0.00127698 1.02782e-05 DU -17.7013 0.00665511 DUDX -27686.4 -35.0792 188.617 PRESSURE: 1663 19133.3 -19.2621 -22.2915 11.8172 19274.9 23.8708 -2.92779 13.6482 19355.2 GPRESSURE: 1663 -2083.92 -5.19968 -23.1963 33.9797 -2304.62 27.2328 4.54932 58.5423 -2388.01 ENERGY: 1663 158.5751 509.9533 1589.9195 16.8226 -256029.1151 25544.8288 49.4094 0.0000 0.0000 -228159.6064 0.0000 -228159.6064 -228159.6064 0.0000 19254.4789 -2258.8481 609237.9502 19254.4789 -2258.8481 LINE MINIMIZER BRACKET: DX 1.02782e-06 9.25039e-06 DU -0.0223458 0.0290009 DUDX -35.0792 -12.5123 188.617 LINE MINIMIZER REDUCING GRADIENT FROM 31914.9 TO 31.9149 PRESSURE: 1664 19142 -9.0212 -19.8955 22.3455 19268.4 25.983 -0.997327 15.9942 19344.9 GPRESSURE: 1664 -2073.23 7.35365 -18.8996 44.0545 -2308.18 32.5376 5.18196 62.8914 -2406.52 ENERGY: 1664 165.9026 513.4104 1589.1027 18.0401 -256074.5763 25564.4978 49.5842 0.0000 0.0000 -228174.0384 0.0000 -228174.0384 -228174.0384 0.0000 19251.7780 -2262.6473 609237.9502 19251.7780 -2262.6473 PRESSURE: 1665 19148.5 3.23462 -16.5 34.8905 19261.8 28.1511 1.93542 18.3972 19333.3 GPRESSURE: 1665 -2063.65 21.8294 -13.6178 55.8774 -2311.6 37.3808 7.1503 66.5745 -2425.63 ENERGY: 1665 220.8247 539.4091 1589.2889 21.0142 -256104.5301 25592.9928 49.8557 0.0000 0.0000 -228091.1447 0.0000 -228091.1447 -228091.1447 0.0000 19247.8465 -2266.9610 609237.9502 19247.8465 -2266.9610 LINE MINIMIZER BRACKET: DX 0.00195932 0.00195932 DU -14.432 82.8937 DUDX -31914.9 17316.3 67418.8 PRESSURE: 1666 19139.2 -12.8373 -20.8342 18.4294 19270.7 25.2562 -1.77269 15.1839 19348.7 GPRESSURE: 1666 -2076.85 2.70441 -20.5151 40.3152 -2306.92 30.7421 4.82422 61.4548 -2399.92 ENERGY: 1666 157.9156 509.6131 1589.2773 17.4126 -256060.3745 25556.6563 49.5118 0.0000 0.0000 -228179.9877 0.0000 -228179.9877 -228179.9877 0.0000 19252.8863 -2261.2299 609237.9502 19252.8863 -2261.2299 LINE MINIMIZER BRACKET: DX 0.00127202 0.000687302 DU -20.3814 5.94931 DUDX -31914.9 -77.7527 17316.3 PRESSURE: 1667 19139.5 -12.4584 -20.7479 18.8184 19270.5 25.3213 -1.70349 15.2584 19348.3 GPRESSURE: 1667 -2076.47 3.16794 -20.3597 40.6889 -2307.06 30.9167 4.85253 61.5966 -2400.57 ENERGY: 1667 158.4503 509.8658 1589.2543 17.4656 -256061.8564 25557.4007 49.5185 0.0000 0.0000 -228179.9011 0.0000 -228179.9011 -228179.9011 0.0000 19252.7877 -2261.3640 609237.9502 19252.7877 -2261.3640 LINE MINIMIZER BRACKET: DX 0.00127202 6.87302e-05 DU -20.3814 0.0866623 DUDX -31914.9 -77.7527 1654.34 PRESSURE: 1668 19139.3 -12.7905 -20.8318 18.4763 19270.7 25.2474 -1.77191 15.1772 19348.6 GPRESSURE: 1668 -2076.8 2.75943 -20.5076 40.3577 -2306.94 30.7425 4.82214 61.4535 -2399.98 ENERGY: 1668 157.9664 509.6371 1589.2749 17.4178 -256060.5019 25556.7261 49.5125 0.0000 0.0000 -228179.9669 0.0000 -228179.9669 -228179.9669 0.0000 19252.8776 -2261.2418 609237.9502 19252.8776 -2261.2418 LINE MINIMIZER BRACKET: DX 0.00127202 6.87302e-06 DU -20.3814 0.0207871 DUDX -31914.9 -77.7527 95.3097 PRESSURE: 1669 19139.2 -12.8321 -20.8313 18.4358 19270.7 25.2551 -1.77067 15.1847 19348.7 GPRESSURE: 1669 -2076.84 2.70926 -20.5106 40.3224 -2306.93 30.7432 4.82912 61.4558 -2399.92 ENERGY: 1669 157.9206 509.6155 1589.2770 17.4131 -256060.3924 25556.6672 49.5119 0.0000 0.0000 -228179.9871 0.0000 -228179.9871 -228179.9871 0.0000 19252.8859 -2261.2305 609237.9502 19252.8859 -2261.2305 LINE MINIMIZER BRACKET: DX 0.00127202 6.87302e-07 DU -20.3814 0.000663563 DUDX -31914.9 -77.7527 -60.3869 PRESSURE: 1670 19139.2 -12.837 -20.8344 18.4294 19270.7 25.256 -1.77282 15.1844 19348.7 GPRESSURE: 1670 -2076.85 2.70468 -20.5152 40.3154 -2306.92 30.7418 4.82408 61.4553 -2399.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 157.9156 509.6131 1589.2773 17.4126 -256060.3745 25556.6564 49.5118 0.0000 0.0000 -228179.9877 0.0000 -228179.9877 -228179.9877 0.0000 19252.8866 -2261.2297 609237.9502 19252.8866 -2261.2297 LINE MINIMIZER REDUCING GRADIENT FROM 28996.4 TO 28.9964 PRESSURE: 1671 19165.6 -11.249 -15.3356 20.0242 19290.1 15.0128 3.30517 5.21217 19369.9 GPRESSURE: 1671 -2054.38 7.75526 -6.46223 40.666 -2292.61 18.7983 12.4798 46.9985 -2382.73 ENERGY: 1671 166.8677 513.4517 1588.6845 17.1383 -256106.3805 25575.5464 49.6868 0.0000 0.0000 -228195.0051 0.0000 -228195.0051 -228195.0051 0.0000 19275.1848 -2243.2380 609237.9502 19275.1848 -2243.2380 PRESSURE: 1672 19191.6 -9.39168 -9.0812 21.8841 19309 3.9208 9.1359 -5.60578 19388.8 GPRESSURE: 1672 -2031.89 13.2715 7.54944 41.1518 -2278.46 5.92959 20.1731 31.5502 -2367.05 ENERGY: 1672 220.9972 538.3071 1589.6090 18.7653 -256136.8116 25603.2565 49.9558 0.0000 0.0000 -228115.9208 0.0000 -228115.9208 -228115.9208 0.0000 19296.4830 -2225.7983 609237.9502 19296.4830 -2225.7983 LINE MINIMIZER BRACKET: DX 0.00212916 0.00212916 DU -15.0174 79.0843 DUDX -28996.4 14977.4 59541.6 PRESSURE: 1673 19156.7 -11.807 -17.2793 19.4631 19283.6 18.6021 1.50532 8.70975 19363 GPRESSURE: 1673 -2061.97 5.98328 -11.2305 40.5357 -2297.41 22.9666 9.87702 52.0468 -2388.35 ENERGY: 1673 158.7363 509.7796 1588.7175 17.0131 -256092.4506 25568.2054 49.6168 0.0000 0.0000 -228200.3820 0.0000 -228200.3820 -228200.3820 0.0000 19267.7575 -2249.2421 609237.9502 19267.7575 -2249.2421 LINE MINIMIZER BRACKET: DX 0.00140541 0.000723751 DU -20.3943 5.37696 DUDX -28996.4 -58.5534 14977.4 PRESSURE: 1674 19157.6 -11.7454 -17.0934 19.5249 19284.2 18.2439 1.67436 8.36162 19363.7 GPRESSURE: 1674 -2061.21 6.16612 -10.7595 40.557 -2296.95 22.5505 10.1313 51.5435 -2387.78 ENERGY: 1674 159.3137 510.0361 1588.7062 17.0156 -256093.9374 25568.8883 49.6233 0.0000 0.0000 -228200.3542 0.0000 -228200.3542 -228200.3542 0.0000 19268.4966 -2248.6478 609237.9502 19268.4966 -2248.6478 LINE MINIMIZER BRACKET: DX 0.00140541 7.23751e-05 DU -20.3943 0.0278111 DUDX -28996.4 -58.5534 1440.17 PRESSURE: 1675 19156.8 -11.8062 -17.264 19.4634 19283.6 18.5726 1.51803 8.67921 19363 GPRESSURE: 1675 -2061.91 5.99437 -11.1838 40.5303 -2297.37 22.9305 9.89658 52.0002 -2388.29 ENERGY: 1675 158.7917 509.8041 1588.7163 17.0132 -256092.6300 25568.2648 49.6174 0.0000 0.0000 -228200.4225 0.0000 -228200.4225 -228200.4225 0.0000 19267.8229 -2249.1911 609237.9502 19267.8229 -2249.1911 LINE MINIMIZER BRACKET: DX 7.23751e-06 6.51376e-05 DU -0.0404934 0.0683045 DUDX -58.5534 91.362 1440.17 PRESSURE: 1676 19156.8 -11.7985 -17.2648 19.4702 19283.6 18.5726 1.51625 8.6801 19363 GPRESSURE: 1676 -2061.92 6.00241 -11.1876 40.5384 -2297.38 22.9332 9.89433 52.0017 -2388.3 ENERGY: 1676 158.7861 509.8017 1588.7164 17.0132 -256092.6127 25568.2574 49.6174 0.0000 0.0000 -228200.4206 0.0000 -228200.4206 -228200.4206 0.0000 19267.8132 -2249.1995 609237.9502 19267.8132 -2249.1995 LINE MINIMIZER BRACKET: DX 7.23751e-07 6.51376e-05 DU -0.0019193 0.0683045 DUDX 76.2786 91.362 1440.17 PRESSURE: 1677 19156.8 -11.8062 -17.2641 19.4635 19283.6 18.5726 1.51784 8.67916 19363 GPRESSURE: 1677 -2061.91 5.99444 -11.1839 40.5305 -2297.37 22.9306 9.8964 52.0002 -2388.29 ENERGY: 1677 158.7917 509.8041 1588.7163 17.0132 -256092.6302 25568.2648 49.6174 0.0000 0.0000 -228200.4226 0.0000 -228200.4226 -228200.4226 0.0000 19267.8229 -2249.1911 609237.9502 19267.8229 -2249.1911 LINE MINIMIZER REDUCING GRADIENT FROM 28623 TO 28.623 PRESSURE: 1678 19155.6 1.6176 -17.1297 33.0586 19310 30.497 1.82562 20.7427 19375.2 GPRESSURE: 1678 -2080.59 25.1348 -16.9416 57.504 -2281.74 34.8889 8.93885 65.8083 -2390.75 ENERGY: 1678 173.0682 519.0355 1589.3017 16.7206 -256141.1865 25588.2934 49.7716 0.0000 0.0000 -228204.9955 0.0000 -228204.9955 -228204.9955 0.0000 19280.2544 -2251.0264 609237.9502 19280.2544 -2251.0264 PRESSURE: 1679 19152.7 15.35 -16.411 46.9624 19333.2 41.7688 2.71925 32.1504 19385.2 GPRESSURE: 1679 -2100.19 45.0302 -22.641 74.9533 -2268.31 46.4064 8.35167 79.1551 -2394.43 ENERGY: 1679 245.6153 555.2337 1591.1329 18.6068 -256174.1984 25617.5281 50.0349 0.0000 0.0000 -228096.0466 0.0000 -228096.0466 -228096.0466 0.0000 19290.3228 -2254.3094 609237.9502 19290.3228 -2254.3094 LINE MINIMIZER BRACKET: DX 0.00212453 0.00212453 DU -4.57292 108.949 DUDX -28623 24373.1 78070.7 PRESSURE: 1680 19156.4 -4.58159 -17.2571 26.7815 19298.3 25.1 1.6174 15.2825 19369.9 GPRESSURE: 1680 -2071.91 14.3504 -13.0657 51.8702 -2289.1 27.6242 11.6049 57.8468 -2390.57 TIMING: 1680 CPU: 5.43188, 0.0031308/step Wall: 5.43188, 0.0031308/step, 0.000278294 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 159.2819 511.4398 1588.8712 16.5893 -256120.7924 25578.0168 49.6872 0.0000 0.0000 -228216.9062 0.0000 -228216.9062 -228216.9062 0.0000 19274.8689 -2250.5259 609237.9502 19274.8689 -2250.5259 LINE MINIMIZER BRACKET: DX 0.00114846 0.000976068 DU -16.4836 11.9106 DUDX -28623 -72.1932 24373.1 PRESSURE: 1681 19156.3 -3.96633 -17.248 27.4022 19299.5 25.6421 1.6368 15.8313 19370.5 GPRESSURE: 1681 -2072.78 15.2307 -13.3273 52.6492 -2288.38 28.1676 11.5682 58.4748 -2390.68 ENERGY: 1681 160.1072 511.9421 1588.9021 16.5820 -256122.9712 25578.9638 49.6946 0.0000 0.0000 -228216.7795 0.0000 -228216.7795 -228216.7795 0.0000 19275.4370 -2250.6136 609237.9502 19275.4370 -2250.6136 LINE MINIMIZER BRACKET: DX 0.00114846 9.76068e-05 DU -16.4836 0.126667 DUDX -28623 -72.1932 2364.49 PRESSURE: 1682 19156.4 -4.52395 -17.2574 26.8388 19298.4 25.1537 1.62029 15.3384 19370 GPRESSURE: 1682 -2072.01 14.435 -13.0961 51.943 -2289.03 27.6782 11.6029 57.9116 -2390.58 ENERGY: 1682 159.3589 511.4875 1588.8742 16.5884 -256121.0521 25578.1133 49.6879 0.0000 0.0000 -228216.9419 0.0000 -228216.9419 -228216.9419 0.0000 19274.9188 -2250.5417 609237.9502 19274.9188 -2250.5417 LINE MINIMIZER BRACKET: DX 9.76068e-06 8.78461e-05 DU -0.0357426 0.162409 DUDX -72.1932 171.451 2364.49 PRESSURE: 1683 19156.4 -4.52968 -17.2495 26.833 19298.4 25.1557 1.62788 15.3388 19370 GPRESSURE: 1683 -2072.01 14.4264 -13.083 51.9358 -2289.04 27.6782 11.6102 57.9148 -2390.58 ENERGY: 1683 159.3512 511.4827 1588.8739 16.5885 -256121.0125 25578.0997 49.6879 0.0000 0.0000 -228216.9287 0.0000 -228216.9287 -228216.9287 0.0000 19274.9133 -2250.5415 609237.9502 19274.9133 -2250.5415 LINE MINIMIZER BRACKET: DX 9.76068e-07 8.78461e-05 DU -0.0132287 0.162409 DUDX 147.106 171.451 2364.49 PRESSURE: 1684 19156.4 -4.52405 -17.2573 26.8389 19298.4 25.1536 1.62028 15.3385 19370 GPRESSURE: 1684 -2072.01 14.4349 -13.0961 51.9431 -2289.03 27.6781 11.6029 57.9117 -2390.58 ENERGY: 1684 159.3589 511.4875 1588.8742 16.5884 -256121.0521 25578.1133 49.6879 0.0000 0.0000 -228216.9419 0.0000 -228216.9419 -228216.9419 0.0000 19274.9187 -2250.5418 609237.9502 19274.9187 -2250.5418 LINE MINIMIZER REDUCING GRADIENT FROM 26767.9 TO 26.7679 PRESSURE: 1685 19184.7 -9.88494 -28.8622 21.8 19306 10.903 -9.62517 0.911953 19385 GPRESSURE: 1685 -2046.9 9.3548 -31.1325 48.5435 -2284.29 10.2799 -7.29525 37.9704 -2386.31 ENERGY: 1685 167.0654 519.2961 1589.5824 17.1804 -256167.5582 25598.1778 49.7962 0.0000 0.0000 -228226.4599 0.0000 -228226.4599 -228226.4599 0.0000 19291.8784 -2239.1664 609237.9502 19291.8784 -2239.1664 PRESSURE: 1686 19213 -15.2544 -39.1312 16.7516 19312.2 -3.36987 -19.5347 -13.5365 19396.2 GPRESSURE: 1686 -2021.1 4.49617 -48.2287 45.1116 -2280.9 -7.01428 -25.1521 17.7946 -2384.97 ENERGY: 1686 223.3743 549.6268 1591.6240 20.2825 -256199.1944 25627.1165 49.9992 0.0000 0.0000 -228137.1711 0.0000 -228137.1711 -228137.1711 0.0000 19307.1287 -2228.9902 609237.9502 19307.1287 -2228.9902 LINE MINIMIZER BRACKET: DX 0.00219546 0.00219546 DU -9.518 89.2888 DUDX -26767.9 18064.5 63174.4 PRESSURE: 1687 19173.3 -7.71026 -24.3484 23.8443 19303.1 16.6502 -5.25746 6.73028 19379.4 GPRESSURE: 1687 -2057.03 11.3895 -23.9682 49.9216 -2286.01 17.2771 0.207232 46.0451 -2387.62 ENERGY: 1687 158.0546 513.4516 1589.1329 16.6384 -256150.5077 25589.0815 49.7412 0.0000 0.0000 -228234.4075 0.0000 -228234.4075 -228234.4075 0.0000 19285.2918 -2243.5540 609237.9502 19285.2918 -2243.5540 LINE MINIMIZER BRACKET: DX 0.00131019 0.000885275 DU -17.4656 7.94762 DUDX -26767.9 -53.108 18064.5 PRESSURE: 1688 19174.5 -7.92641 -24.8175 23.642 19303.4 16.0763 -5.71067 6.14978 19380 GPRESSURE: 1688 -2056.03 11.1825 -24.6971 49.7883 -2285.82 16.5785 -0.552095 45.2415 -2387.46 ENERGY: 1688 158.5981 513.8714 1589.1679 16.6742 -256152.3381 25589.9319 49.7460 0.0000 0.0000 -228234.3487 0.0000 -228234.3487 -228234.3487 0.0000 19285.9645 -2243.1049 609237.9502 19285.9645 -2243.1049 LINE MINIMIZER BRACKET: DX 0.00131019 8.85275e-05 DU -17.4656 0.0587871 DUDX -26767.9 -53.108 1755.85 PRESSURE: 1689 19173.4 -7.73013 -24.3975 23.8251 19303.1 16.596 -5.30524 6.67564 19379.5 GPRESSURE: 1689 -2056.95 11.3673 -24.0445 49.9114 -2285.99 17.2121 0.130799 45.9693 -2387.61 ENERGY: 1689 158.1053 513.4920 1589.1363 16.6418 -256150.7391 25589.1636 49.7416 0.0000 0.0000 -228234.4585 0.0000 -228234.4585 -228234.4585 0.0000 19285.3503 -2243.5173 609237.9502 19285.3503 -2243.5173 LINE MINIMIZER BRACKET: DX 8.85275e-06 7.96747e-05 DU -0.0509776 0.109765 DUDX -53.108 127.728 1755.85 PRESSURE: 1690 19173.4 -7.7344 -24.388 23.8201 19303.2 16.5981 -5.29608 6.67655 19379.5 GPRESSURE: 1690 -2056.96 11.3635 -24.0307 49.9073 -2285.98 17.2143 0.143066 45.9711 -2387.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 158.1002 513.4879 1589.1359 16.6414 -256150.6974 25589.1559 49.7416 0.0000 0.0000 -228234.4344 0.0000 -228234.4344 -228234.4344 0.0000 19285.3493 -2243.5165 609237.9502 19285.3493 -2243.5165 LINE MINIMIZER BRACKET: DX 8.85275e-07 7.96747e-05 DU -0.024026 0.109765 DUDX 109.731 127.728 1755.85 PRESSURE: 1691 19173.4 -7.73037 -24.3975 23.8252 19303.1 16.596 -5.30518 6.67564 19379.5 GPRESSURE: 1691 -2056.95 11.3671 -24.0446 49.9115 -2285.99 17.2122 0.130897 45.9693 -2387.61 ENERGY: 1691 158.1053 513.4920 1589.1363 16.6418 -256150.7390 25589.1636 49.7416 0.0000 0.0000 -228234.4583 0.0000 -228234.4583 -228234.4583 0.0000 19285.3503 -2243.5174 609237.9502 19285.3503 -2243.5174 LINE MINIMIZER REDUCING GRADIENT FROM 29557.3 TO 29.5573 PRESSURE: 1692 19183.6 3.60378 -17.6879 35.3659 19307 21.2733 1.39138 11.1183 19400.5 GPRESSURE: 1692 -2051.19 23.5497 -13.1118 62.0154 -2282.8 22.3789 4.82256 50.8824 -2367.71 ENERGY: 1692 161.8136 513.7799 1589.1617 18.1251 -256194.8737 25611.2020 49.8160 0.0000 0.0000 -228250.9754 0.0000 -228250.9754 -228250.9754 0.0000 19297.0277 -2233.9024 609237.9502 19297.0277 -2233.9024 PRESSURE: 1693 19193.4 15.2922 -10.6558 47.2608 19309.6 25.2248 8.40729 14.836 19421.7 GPRESSURE: 1693 -2044.74 36.2088 -1.9538 74.586 -2280.49 26.9506 9.77058 54.9799 -2347.07 ENERGY: 1693 202.4863 531.7346 1590.4386 21.6662 -256224.9928 25641.5406 49.9837 0.0000 0.0000 -228187.1429 0.0000 -228187.1429 -228187.1429 0.0000 19308.2423 -2224.0990 609237.9502 19308.2423 -2224.0990 LINE MINIMIZER BRACKET: DX 0.00190546 0.00190546 DU -16.517 63.8325 DUDX -29557.3 12303.7 54866.3 PRESSURE: 1694 19180.7 0.259519 -19.6892 31.9605 19306 19.9633 -0.606253 9.8753 19394.3 GPRESSURE: 1694 -2052.91 19.9436 -16.3444 58.4322 -2283.64 20.9047 3.41687 49.5179 -2373.58 ENERGY: 1694 156.8841 511.8660 1589.0219 17.4745 -256183.3558 25603.9268 49.7845 0.0000 0.0000 -228254.3979 0.0000 -228254.3979 -228254.3979 0.0000 19293.6771 -2236.7107 609237.9502 19293.6771 -2236.7107 LINE MINIMIZER BRACKET: DX 0.00134652 0.000558941 DU -19.9396 3.42253 DUDX -29557.3 -54.0536 12303.7 PRESSURE: 1695 19181 0.579984 -19.4974 32.2879 19306.1 20.115 -0.415158 10.0221 19394.9 GPRESSURE: 1695 -2052.74 20.2883 -16.0308 58.7764 -2283.54 21.071 3.55143 49.6787 -2372.98 ENERGY: 1695 157.2337 511.9885 1589.0310 17.5316 -256184.5253 25604.6278 49.7873 0.0000 0.0000 -228254.3255 0.0000 -228254.3255 -228254.3255 0.0000 19294.0251 -2236.4203 609237.9502 19294.0251 -2236.4203 LINE MINIMIZER BRACKET: DX 0.00134652 5.58941e-05 DU -19.9396 0.0724715 DUDX -29557.3 -54.0536 1178.13 PRESSURE: 1696 19180.7 0.272683 -19.6727 31.9745 19306 19.9778 -0.59079 9.89056 19394.4 GPRESSURE: 1696 -2052.89 19.9567 -16.3164 58.4466 -2283.63 20.9192 3.43035 49.5356 -2373.51 ENERGY: 1696 156.9176 511.8776 1589.0228 17.4802 -256183.4475 25603.9925 49.7848 0.0000 0.0000 -228254.3720 0.0000 -228254.3720 -228254.3720 0.0000 19293.7174 -2236.6769 609237.9502 19293.7174 -2236.6769 LINE MINIMIZER BRACKET: DX 0.00134652 5.58941e-06 DU -19.9396 0.0258863 DUDX -29557.3 -54.0536 69.1974 PRESSURE: 1697 19180.7 0.260715 -19.6852 31.9607 19306 19.9744 -0.602934 9.8869 19394.3 GPRESSURE: 1697 -2052.91 19.9433 -16.3385 58.4323 -2283.64 20.9169 3.42011 49.5291 -2373.57 ENERGY: 1697 156.8875 511.8672 1589.0220 17.4751 -256183.3521 25603.9342 49.7845 0.0000 0.0000 -228254.3816 0.0000 -228254.3816 -228254.3816 0.0000 19293.6842 -2236.7050 609237.9502 19293.6842 -2236.7050 LINE MINIMIZER BRACKET: DX 0.00134652 5.58941e-07 DU -19.9396 0.0163246 DUDX -29557.3 -54.0536 -41.6521 PRESSURE: 1698 19180.7 0.259528 -19.6894 31.9606 19306 19.9634 -0.606278 9.87537 19394.3 GPRESSURE: 1698 -2052.91 19.9436 -16.3446 58.4322 -2283.64 20.9048 3.41685 49.518 -2373.58 ENERGY: 1698 156.8841 511.8660 1589.0219 17.4745 -256183.3554 25603.9267 49.7845 0.0000 0.0000 -228254.3975 0.0000 -228254.3975 -228254.3975 0.0000 19293.6771 -2236.7107 609237.9502 19293.6771 -2236.7107 LINE MINIMIZER REDUCING GRADIENT FROM 30444.7 TO 30.4447 PRESSURE: 1699 19188.5 -2.66103 -17.9018 29.3242 19311.6 15.5175 1.07933 5.25168 19399.1 GPRESSURE: 1699 -2045.34 11.6258 -13.1165 51.1792 -2276.32 13.2171 6.69344 48.0189 -2369.89 ENERGY: 1699 162.0934 512.9637 1589.1808 17.8888 -256228.0305 25629.8501 49.8589 0.0000 0.0000 -228266.1947 0.0000 -228266.1947 -228266.1947 0.0000 19299.7184 -2230.5163 609237.9502 19299.7184 -2230.5163 PRESSURE: 1700 19195.9 -4.93622 -14.2576 27.3324 19315.3 10.2151 4.62326 -0.229941 19401.9 GPRESSURE: 1700 -2034.89 13.1121 -8.76263 46.3997 -2270 6.58431 11.1585 39.9697 -2364.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 211.0013 533.2765 1590.6574 20.0051 -256259.1668 25663.5755 50.0189 0.0000 0.0000 -228190.6321 0.0000 -228190.6321 -228190.6321 0.0000 19304.3733 -2223.1551 609237.9502 19304.3733 -2223.1551 LINE MINIMIZER BRACKET: DX 0.00180625 0.00180625 DU -11.7972 75.5627 DUDX -30444.7 17507.5 66288.3 PRESSURE: 1701 19185.7 -1.68062 -18.7706 30.2006 19309.8 17.231 0.247661 7.03104 19397.6 GPRESSURE: 1701 -2045.65 23.317 -14.7978 55.3584 -2278.28 17.834 5.10283 42.8728 -2367.94 ENERGY: 1701 155.1349 510.3335 1588.9724 17.5441 -256213.3403 25619.5661 49.8219 0.0000 0.0000 -228271.9674 0.0000 -228271.9674 -228271.9674 0.0000 19297.7024 -2230.6228 609237.9502 19297.7024 -2230.6228 LINE MINIMIZER BRACKET: DX 0.0011485 0.000657744 DU -17.5699 5.77267 DUDX -30444.7 -56.2268 17507.5 PRESSURE: 1702 19186 -1.78894 -18.6955 30.102 19310 17.0689 0.318975 6.8615 19397.8 GPRESSURE: 1702 -2045.36 23.0105 -14.6705 55.0938 -2278.02 17.5518 5.22854 42.8171 -2367.8 ENERGY: 1702 155.5698 510.4813 1588.9854 17.5685 -256214.8427 25620.5552 49.8251 0.0000 0.0000 -228271.8574 0.0000 -228271.8574 -228271.8574 0.0000 19297.9272 -2230.3913 609237.9502 19297.9272 -2230.3913 LINE MINIMIZER BRACKET: DX 0.0011485 6.57744e-05 DU -17.5699 0.11003 DUDX -30444.7 -56.2268 1694.24 PRESSURE: 1703 19185.8 -1.6893 -18.7589 30.1942 19309.8 17.2188 0.259956 7.01574 19397.7 GPRESSURE: 1703 -2045.61 23.2881 -14.7798 55.338 -2278.24 17.8091 5.11885 42.8694 -2367.91 ENERGY: 1703 155.1758 510.3471 1588.9736 17.5464 -256213.4201 25619.6652 49.8222 0.0000 0.0000 -228271.8897 0.0000 -228271.8897 -228271.8897 0.0000 19297.7365 -2230.5883 609237.9502 19297.7365 -2230.5883 LINE MINIMIZER BRACKET: DX 0.0011485 6.57744e-06 DU -17.5699 0.0776595 DUDX -30444.7 -56.2268 118.591 PRESSURE: 1704 19185.7 -1.68227 -18.7686 30.1997 19309.8 17.2299 0.249246 7.02812 19397.6 GPRESSURE: 1704 -2045.65 23.3115 -14.7965 55.3586 -2278.29 17.8318 5.10568 42.8716 -2367.93 ENERGY: 1704 155.1390 510.3349 1588.9725 17.5443 -256213.3705 25619.5742 49.8219 0.0000 0.0000 -228271.9837 0.0000 -228271.9837 -228271.9837 0.0000 19297.7021 -2230.6226 609237.9502 19297.7021 -2230.6226 LINE MINIMIZER BRACKET: DX 6.57744e-07 5.9197e-06 DU -0.016276 0.0939355 DUDX -56.2268 -38.7735 118.591 PRESSURE: 1705 19185.7 -1.68552 -18.7681 30.1965 19309.8 17.2315 0.250078 7.0297 19397.6 GPRESSURE: 1705 -2045.64 23.308 -14.7929 55.3539 -2278.27 17.83 5.10723 42.8769 -2367.93 ENERGY: 1705 155.1426 510.3361 1588.9726 17.5445 -256213.3444 25619.5811 49.8220 0.0000 0.0000 -228271.9454 0.0000 -228271.9454 -228271.9454 0.0000 19297.7104 -2230.6142 609237.9502 19297.7104 -2230.6142 LINE MINIMIZER BRACKET: DX 6.57744e-07 5.9197e-07 DU -0.016276 0.0382852 DUDX -56.2268 -38.7735 -23.123 PRESSURE: 1706 19185.7 -1.6825 -18.7687 30.1997 19309.8 17.2297 0.249167 7.02809 19397.6 GPRESSURE: 1706 -2045.65 23.3113 -14.7965 55.3586 -2278.29 17.8316 5.10561 42.8716 -2367.93 ENERGY: 1706 155.1390 510.3349 1588.9725 17.5443 -256213.3708 25619.5742 49.8219 0.0000 0.0000 -228271.9839 0.0000 -228271.9839 -228271.9839 0.0000 19297.7021 -2230.6227 609237.9502 19297.7021 -2230.6227 LINE MINIMIZER REDUCING GRADIENT FROM 25644.7 TO 25.6447 PRESSURE: 1707 19195.6 0.496226 -15.8466 32.6419 19315 21.7265 2.98608 11.4129 19408.1 GPRESSURE: 1707 -2040.09 20.9225 -16.8559 58.1322 -2275.4 25.1945 5.15401 54.0756 -2365.12 ENERGY: 1707 165.3787 511.2093 1589.5832 17.3780 -256262.1853 25644.7234 49.8837 0.0000 0.0000 -228284.0290 0.0000 -228284.0290 -228284.0290 0.0000 19306.2227 -2226.8721 609237.9502 19306.2227 -2226.8721 PRESSURE: 1708 19204.2 2.9254 -11.7172 35.3347 19318 24.9792 6.93194 14.553 19417.8 GPRESSURE: 1708 -2034.77 18.9667 -17.6167 61.4716 -2274.34 31.5256 6.53355 63.9911 -2362.08 ENERGY: 1708 216.0818 530.4714 1591.5750 19.9522 -256297.7071 25677.3389 50.0356 0.0000 0.0000 -228212.2522 0.0000 -228212.2522 -228212.2522 0.0000 19313.3344 -2223.7293 609237.9502 19313.3344 -2223.7293 LINE MINIMIZER BRACKET: DX 0.00208976 0.00208976 DU -12.0451 71.7768 DUDX -25644.7 14174.4 54564.7 PRESSURE: 1709 19192.2 -0.303063 -17.025 31.7493 19313.4 20.2694 1.87527 9.99711 19404.5 GPRESSURE: 1709 -2042 21.7346 -16.2665 57.0789 -2276.19 22.6903 4.98548 50.2474 -2366.09 ENERGY: 1709 157.0869 508.8066 1589.2018 17.1211 -256246.3168 25634.9850 49.8515 0.0000 0.0000 -228289.2639 0.0000 -228289.2639 -228289.2639 0.0000 19303.3804 -2228.0959 609237.9502 19303.3804 -2228.0959 LINE MINIMIZER BRACKET: DX 0.00134694 0.000742819 DU -17.28 5.23497 DUDX -25644.7 -53.2692 14174.4 PRESSURE: 1710 19192.6 -0.22814 -16.9208 31.8322 19313.6 20.4108 1.97061 10.1336 19404.9 GPRESSURE: 1710 -2041.81 21.6469 -16.3402 57.1741 -2276.11 22.9311 4.9851 50.6259 -2366 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 157.6855 508.9426 1589.2318 17.1311 -256247.9765 25635.9138 49.8542 0.0000 0.0000 -228289.2176 0.0000 -228289.2176 -228289.2176 0.0000 19303.6703 -2227.9712 609237.9502 19303.6703 -2227.9712 LINE MINIMIZER BRACKET: DX 0.00134694 7.42819e-05 DU -17.28 0.0462819 DUDX -25644.7 -53.2692 1365.49 PRESSURE: 1711 19192.3 -0.294995 -17.0247 31.7572 19313.4 20.2839 1.87531 10.011 19404.5 GPRESSURE: 1711 -2041.99 21.7252 -16.2858 57.0907 -2276.17 22.7111 4.97941 50.2849 -2366.08 ENERGY: 1711 157.1444 508.8192 1589.2047 17.1219 -256246.4639 25635.0776 49.8517 0.0000 0.0000 -228289.2443 0.0000 -228289.2443 -228289.2443 0.0000 19303.4110 -2228.0822 609237.9502 19303.4110 -2228.0822 LINE MINIMIZER BRACKET: DX 0.00134694 7.42819e-06 DU -17.28 0.0195875 DUDX -25644.7 -53.2692 88.8147 PRESSURE: 1712 19192.2 -0.302107 -17.0302 31.75 19313.4 20.2698 1.86965 9.99716 19404.5 GPRESSURE: 1712 -2042 21.7349 -16.274 57.0803 -2276.19 22.69 4.98007 50.2497 -2366.09 ENERGY: 1712 157.0926 508.8078 1589.2021 17.1212 -256246.3327 25634.9952 49.8515 0.0000 0.0000 -228289.2624 0.0000 -228289.2624 -228289.2624 0.0000 19303.3824 -2228.0949 609237.9502 19303.3824 -2228.0949 LINE MINIMIZER BRACKET: DX 0.00134694 7.42819e-07 DU -17.28 0.00156847 DUDX -25644.7 -53.2692 -39.1675 PRESSURE: 1713 19192.2 -0.303141 -17.0249 31.7493 19313.4 20.2693 1.87517 9.99685 19404.5 GPRESSURE: 1713 -2042.01 21.7345 -16.2665 57.0789 -2276.19 22.6902 4.98533 50.2472 -2366.09 ENERGY: 1713 157.0869 508.8066 1589.2018 17.1211 -256246.3165 25634.9851 49.8515 0.0000 0.0000 -228289.2636 0.0000 -228289.2636 -228289.2636 0.0000 19303.3803 -2228.0960 609237.9502 19303.3803 -2228.0960 LINE MINIMIZER REDUCING GRADIENT FROM 30196.3 TO 30.1963 PRESSURE: 1714 19227.3 -1.73944 -17.6493 30.464 19331.8 23.3552 0.866079 12.9906 19416.1 GPRESSURE: 1714 -2011.42 19.4911 -21.0961 59.9094 -2262.71 30.4638 1.32467 53.1215 -2365.74 ENERGY: 1714 160.7881 510.6797 1589.1447 17.2129 -256293.3870 25659.0892 49.9199 0.0000 0.0000 -228306.5526 0.0000 -228306.5526 -228306.5526 0.0000 19325.0949 -2213.2924 609237.9502 19325.0949 -2213.2924 PRESSURE: 1715 19263 -3.54234 -16.973 28.8115 19349.3 26.3231 1.15801 15.8731 19427.2 GPRESSURE: 1715 -1978.9 16.7618 -24.546 62.4354 -2250.41 38.0414 -1.15406 55.7078 -2365.21 ENERGY: 1715 196.7661 529.1193 1589.9558 18.8726 -256326.8083 25690.6885 50.0693 0.0000 0.0000 -228251.3367 0.0000 -228251.3367 -228251.3367 0.0000 19346.5192 -2198.1742 609237.9502 19346.5192 -2198.1742 LINE MINIMIZER BRACKET: DX 0.00176372 0.00176372 DU -17.2889 55.2159 DUDX -30196.3 10662.7 52199.4 PRESSURE: 1716 19218.1 -1.33726 -17.6058 30.8267 19327.2 22.5629 1.00927 12.2247 19413.2 GPRESSURE: 1716 -2019.54 20.1202 -19.9555 59.1841 -2266.09 28.4489 2.16552 52.4117 -2365.81 ENERGY: 1716 156.7073 508.5901 1589.0761 17.0362 -256282.4170 25652.1258 49.8942 0.0000 0.0000 -228308.9873 0.0000 -228308.9873 -228308.9873 0.0000 19319.4915 -2217.1457 609237.9502 19319.4915 -2217.1457 LINE MINIMIZER BRACKET: DX 0.00130426 0.00045946 DU -19.7237 2.43473 DUDX -30196.3 -54.4684 10662.7 PRESSURE: 1717 19219.1 -1.37299 -17.6116 30.7946 19327.6 22.6392 0.992048 12.2966 19413.5 GPRESSURE: 1717 -2018.74 20.0644 -20.0679 59.2628 -2265.76 28.6492 2.07986 52.4818 -2365.79 ENERGY: 1717 157.0167 508.7480 1589.0802 17.0490 -256283.5794 25652.8029 49.8966 0.0000 0.0000 -228308.9861 0.0000 -228308.9861 -228308.9861 0.0000 19320.0532 -2216.7621 609237.9502 19320.0532 -2216.7621 LINE MINIMIZER BRACKET: DX 0.00130426 4.5946e-05 DU -19.7237 0.00125309 DUDX -30196.3 -54.4684 1014.11 LINE MINIMIZER REDUCING GRADIENT FROM 28844.7 TO 28.8447 PRESSURE: 1718 19228.3 6.31599 -8.87765 38.6234 19348.6 13.1174 9.17053 2.87265 19428.1 GPRESSURE: 1718 -2015.54 25.5614 -8.32893 71.5873 -2250.19 9.17021 15.2044 37.6539 -2354.54 ENERGY: 1718 164.3203 510.4405 1588.2077 17.6505 -256332.7117 25680.7693 50.0098 0.0000 0.0000 -228321.3136 0.0000 -228321.3136 -228321.3136 0.0000 19335.0168 -2206.7559 609237.9502 19335.0168 -2206.7559 PRESSURE: 1719 19237.1 13.7962 1.07481 46.246 19369.1 2.71363 18.566 -7.4355 19442.2 GPRESSURE: 1719 -2011.35 30.616 5.00173 83.7483 -2234.79 -10.961 29.7166 21.9713 -2343.48 ENERGY: 1719 209.3452 528.1626 1588.8515 20.2654 -256367.4357 25716.9344 50.2133 0.0000 0.0000 -228253.6633 0.0000 -228253.6633 -228253.6633 0.0000 19349.4409 -2196.5386 609237.9502 19349.4409 -2196.5386 LINE MINIMIZER BRACKET: DX 0.00180345 0.00180345 DU -12.3275 67.6503 DUDX -28844.7 15276.9 60013.9 PRESSURE: 1720 19225.2 3.66705 -12.037 35.9263 19341.4 16.4661 6.20316 6.18949 19423.2 GPRESSURE: 1720 -2016.75 23.343 -12.6302 66.6994 -2254.84 16.299 10.8528 42.5584 -2359.36 TIMING: 1720 CPU: 5.55723, 0.00313377/step Wall: 5.55723, 0.00313377/step, 0.000243738 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 157.5317 508.0462 1588.3064 17.2074 -256317.3228 25670.2478 49.9605 0.0000 0.0000 -228326.0228 0.0000 -228326.0228 -228326.0228 0.0000 19329.9498 -2210.3142 609237.9502 19329.9498 -2210.3142 LINE MINIMIZER BRACKET: DX 0.00118047 0.000622979 DU -17.0368 4.70925 DUDX -28844.7 -49.3434 15276.9 PRESSURE: 1721 19225.5 3.92543 -11.7269 36.1902 19342.2 16.134 6.49421 5.85943 19423.7 GPRESSURE: 1721 -2016.64 23.5231 -12.2152 67.1198 -2254.3 15.618 11.3143 42.0413 -2358.98 ENERGY: 1721 158.0079 508.1992 1588.2874 17.2407 -256318.9533 25671.2567 49.9649 0.0000 0.0000 -228325.9964 0.0000 -228325.9964 -228325.9964 0.0000 19330.4594 -2209.9720 609237.9502 19330.4594 -2209.9720 LINE MINIMIZER BRACKET: DX 0.00118047 6.22979e-05 DU -17.0368 0.0264167 DUDX -28844.7 -49.3434 1479.27 PRESSURE: 1722 19225.2 3.6833 -12.0102 35.9437 19341.5 16.4373 6.22703 6.15937 19423.2 GPRESSURE: 1722 -2016.75 23.3526 -12.5938 66.7316 -2254.8 16.2349 10.8928 42.5099 -2359.34 ENERGY: 1722 157.5773 508.0606 1588.3044 17.2106 -256317.5529 25670.3431 49.9609 0.0000 0.0000 -228326.0959 0.0000 -228326.0959 -228326.0959 0.0000 19329.9887 -2210.2929 609237.9502 19329.9887 -2210.2929 LINE MINIMIZER BRACKET: DX 6.22979e-06 5.60681e-05 DU -0.0730891 0.0995058 DUDX -49.3434 103.518 1479.27 PRESSURE: 1723 19225.2 3.68299 -12.014 35.9425 19341.5 16.4336 6.22405 6.15469 19423.2 GPRESSURE: 1723 -2016.75 23.3534 -12.5993 66.7284 -2254.79 16.2338 10.8888 42.5043 -2359.34 ENERGY: 1723 157.5727 508.0592 1588.3046 17.2103 -256317.5284 25670.3309 49.9609 0.0000 0.0000 -228326.0897 0.0000 -228326.0897 -228326.0897 0.0000 19329.9860 -2210.2937 609237.9502 19329.9860 -2210.2937 LINE MINIMIZER BRACKET: DX 6.22979e-07 5.60681e-05 DU -0.00620265 0.0995058 DUDX 88.2268 103.518 1479.27 PRESSURE: 1724 19225.2 3.68325 -12.0103 35.9436 19341.5 16.4374 6.22714 6.15957 19423.2 GPRESSURE: 1724 -2016.75 23.3525 -12.5938 66.7316 -2254.8 16.235 10.8929 42.5101 -2359.34 ENERGY: 1724 157.5773 508.0606 1588.3044 17.2106 -256317.5529 25670.3431 49.9609 0.0000 0.0000 -228326.0959 0.0000 -228326.0959 -228326.0959 0.0000 19329.9886 -2210.2929 609237.9502 19329.9886 -2210.2929 LINE MINIMIZER REDUCING GRADIENT FROM 26846.7 TO 26.8467 PRESSURE: 1725 19245.9 1.46324 -16.971 34.2106 19348.2 18.5455 0.92311 8.40656 19431.1 GPRESSURE: 1725 -1999.21 15.9059 -17.1427 67.9842 -2252.92 10.3673 8.15252 45.574 -2350.5 ENERGY: 1725 162.9959 513.1115 1587.6367 17.6316 -256369.7890 25700.3293 50.1058 0.0000 0.0000 -228337.9783 0.0000 -228337.9783 -228337.9783 0.0000 19341.7330 -2200.8785 609237.9502 19341.7330 -2200.8785 PRESSURE: 1726 19266.1 -0.984776 -20.5799 32.2514 19354.1 19.7201 -3.03023 9.71745 19438.3 GPRESSURE: 1726 -1981.1 8.43213 -20.4634 69.4062 -2251.7 3.49217 6.33493 47.536 -2341.44 ENERGY: 1726 209.8606 536.9733 1588.0705 19.9843 -256406.2288 25739.2151 50.3394 0.0000 0.0000 -228261.7855 0.0000 -228261.7855 -228261.7855 0.0000 19352.8160 -2191.4125 609237.9502 19352.8160 -2191.4125 LINE MINIMIZER BRACKET: DX 0.002058 0.002058 DU -11.8823 76.1928 DUDX -26846.7 15492.6 58851.3 PRESSURE: 1727 19238.5 2.28658 -15.324 34.8569 19345.9 17.8716 2.69652 7.68248 19428.3 GPRESSURE: 1727 -2005.6 18.6196 -15.6317 67.4918 -2253.5 12.6086 9.02314 44.5842 -2353.71 ENERGY: 1727 156.2337 509.0923 1587.7438 17.2560 -256352.5498 25688.4534 50.0427 0.0000 0.0000 -228343.7279 0.0000 -228343.7279 -228343.7279 0.0000 19337.5767 -2204.2676 609237.9502 19337.5767 -2204.2676 LINE MINIMIZER BRACKET: DX 0.00130837 0.00074963 DU -17.632 5.74966 DUDX -26846.7 -50.7161 15492.6 PRESSURE: 1728 19239.3 2.20358 -15.5021 34.7921 19346.1 17.9578 2.50491 7.77331 19428.6 GPRESSURE: 1728 -2004.95 18.3477 -15.7923 67.537 -2253.43 12.4012 8.92181 44.7063 -2353.39 ENERGY: 1728 156.6626 509.3815 1587.7262 17.2820 -256354.3533 25689.5935 50.0485 0.0000 0.0000 -228343.6590 0.0000 -228343.6590 -228343.6590 0.0000 19338.0020 -2203.9235 609237.9502 19338.0020 -2203.9235 LINE MINIMIZER BRACKET: DX 0.00130837 7.4963e-05 DU -17.632 0.0688766 DUDX -26846.7 -50.7161 1496.45 PRESSURE: 1729 19238.6 2.27978 -15.3466 34.8517 19345.9 17.8828 2.67368 7.69334 19428.4 GPRESSURE: 1729 -2005.54 18.5959 -15.6495 67.4969 -2253.49 12.5893 9.00942 44.5994 -2353.66 ENERGY: 1729 156.2741 509.1201 1587.7420 17.2585 -256352.7113 25688.5663 50.0433 0.0000 0.0000 -228343.7070 0.0000 -228343.7070 -228343.7070 0.0000 19337.6242 -2204.2270 609237.9502 19337.6242 -2204.2270 LINE MINIMIZER BRACKET: DX 0.00130837 7.4963e-06 DU -17.632 0.020951 DUDX -26846.7 -50.7161 103.976 PRESSURE: 1730 19238.5 2.28632 -15.3286 34.8566 19345.9 17.8801 2.6915 7.69088 19428.3 GPRESSURE: 1730 -2005.6 18.6194 -15.6343 67.4911 -2253.5 12.6149 9.01956 44.595 -2353.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 156.2377 509.0951 1587.7436 17.2562 -256352.5846 25688.4606 50.0428 0.0000 0.0000 -228343.7485 0.0000 -228343.7485 -228343.7485 0.0000 19337.5766 -2204.2684 609237.9502 19337.5766 -2204.2684 LINE MINIMIZER BRACKET: DX 7.4963e-07 6.74667e-06 DU -0.0206197 0.0415707 DUDX -50.7161 -35.0522 103.976 PRESSURE: 1731 19238.5 2.28965 -15.3295 34.8598 19345.9 17.8807 2.68942 7.69178 19428.4 GPRESSURE: 1731 -2005.6 18.6229 -15.6349 67.4963 -2253.49 12.6127 9.01612 44.5944 -2353.69 ENERGY: 1731 156.2413 509.0976 1587.7435 17.2565 -256352.5649 25688.4700 50.0428 0.0000 0.0000 -228343.7132 0.0000 -228343.7132 -228343.7132 0.0000 19337.5863 -2204.2583 609237.9502 19337.5863 -2204.2583 LINE MINIMIZER BRACKET: DX 7.4963e-07 6.74667e-07 DU -0.0206197 0.0353778 DUDX -50.7161 -35.0522 -21.3594 PRESSURE: 1732 19238.5 2.28615 -15.3284 34.8566 19345.9 17.8803 2.69159 7.69078 19428.3 GPRESSURE: 1732 -2005.6 18.6193 -15.6341 67.4912 -2253.5 12.615 9.01962 44.5949 -2353.71 ENERGY: 1732 156.2377 509.0951 1587.7436 17.2562 -256352.5834 25688.4605 50.0428 0.0000 0.0000 -228343.7475 0.0000 -228343.7475 -228343.7475 0.0000 19337.5767 -2204.2682 609237.9502 19337.5767 -2204.2682 LINE MINIMIZER REDUCING GRADIENT FROM 29304.9 TO 29.3049 PRESSURE: 1733 19247.4 -6.02766 -3.0729 27.2864 19355.6 23.84 14.8316 13.6655 19453 GPRESSURE: 1733 -2008.13 7.46041 -6.95804 59.7054 -2247.88 24.4525 27.8608 56.6776 -2332.24 ENERGY: 1733 165.3588 515.0569 1587.6553 17.4090 -256409.2342 25721.3543 50.1984 0.0000 0.0000 -228352.2014 0.0000 -228352.2014 -228352.2014 0.0000 19352.0046 -2196.0832 609237.9502 19352.0046 -2196.0832 PRESSURE: 1734 19255.8 -14.1495 11.0787 19.9077 19363.9 28.1405 28.868 17.9844 19476.7 GPRESSURE: 1734 -2009.24 -3.64137 3.77114 52.3274 -2243.37 34.7277 48.2843 67.207 -2310.64 ENERGY: 1734 218.4401 544.7879 1589.5532 20.8625 -256448.3719 25764.0710 50.4790 0.0000 0.0000 -228260.1783 0.0000 -228260.1783 -228260.1783 0.0000 19365.4415 -2187.7497 609237.9502 19365.4415 -2187.7497 LINE MINIMIZER BRACKET: DX 0.00198272 0.00198272 DU -8.45397 92.0231 DUDX -29304.9 20905.2 71982.4 PRESSURE: 1735 19243.8 -2.59663 -8.39456 30.4087 19351.8 21.555 9.55761 11.3758 19442.9 GPRESSURE: 1735 -2007.14 12.1045 -10.799 62.8818 -2250.02 19.7023 19.8188 51.8438 -2341.11 ENERGY: 1735 156.2003 509.6978 1587.4479 16.9527 -256387.8007 25706.6025 50.1186 0.0000 0.0000 -228360.7807 0.0000 -228360.7807 -228360.7807 0.0000 19346.1866 -2199.4261 609237.9502 19346.1866 -2199.4261 LINE MINIMIZER BRACKET: DX 0.0011593 0.000823414 DU -17.0332 8.57926 DUDX -29304.9 -63.1903 20905.2 PRESSURE: 1736 19244.2 -2.93429 -7.87213 30.1011 19352.2 21.7874 10.0758 11.6073 19443.9 GPRESSURE: 1736 -2007.25 11.6468 -10.4249 62.567 -2249.8 20.1809 20.6152 52.3307 -2340.22 ENERGY: 1736 156.7736 510.0488 1587.4528 16.9730 -256390.0817 25708.0098 50.1256 0.0000 0.0000 -228360.6980 0.0000 -228360.6980 -228360.6980 0.0000 19346.7789 -2199.0900 609237.9502 19346.7789 -2199.0900 LINE MINIMIZER BRACKET: DX 0.0011593 8.23414e-05 DU -17.0332 0.0826646 DUDX -29304.9 -63.1903 2025.37 PRESSURE: 1737 19243.9 -2.61615 -8.33946 30.391 19351.8 21.5783 9.61193 11.3994 19443 GPRESSURE: 1737 -2007.14 12.0716 -10.761 62.8658 -2250.01 19.7507 19.9033 51.8949 -2341.03 ENERGY: 1737 156.2542 509.7311 1587.4482 16.9545 -256388.0241 25706.7444 50.1193 0.0000 0.0000 -228360.7723 0.0000 -228360.7723 -228360.7723 0.0000 19346.2463 -2199.3912 609237.9502 19346.2463 -2199.3912 LINE MINIMIZER BRACKET: DX 0.0011593 8.23414e-06 DU -17.0332 0.00843447 DUDX -29304.9 -63.1903 145.307 PRESSURE: 1738 19243.9 -2.59458 -8.38967 30.41 19351.8 21.5603 9.56132 11.3813 19442.9 GPRESSURE: 1738 -2007.14 12.1053 -10.7962 62.882 -2250.02 19.7104 19.8258 51.8522 -2341.1 ENERGY: 1738 156.2057 509.7012 1587.4479 16.9529 -256387.8231 25706.6175 50.1187 0.0000 0.0000 -228360.7793 0.0000 -228360.7793 -228360.7793 0.0000 19346.1938 -2199.4226 609237.9502 19346.1938 -2199.4226 LINE MINIMIZER BRACKET: DX 0.0011593 8.23414e-07 DU -17.0332 0.00144498 DUDX -29304.9 -63.1903 -42.3621 PRESSURE: 1739 19243.8 -2.59646 -8.39441 30.4085 19351.8 21.5551 9.55756 11.3755 19442.9 GPRESSURE: 1739 -2007.14 12.1047 -10.7988 62.8815 -2250.02 19.7024 19.8188 51.8435 -2341.11 ENERGY: 1739 156.2003 509.6978 1587.4479 16.9527 -256387.7995 25706.6027 50.1186 0.0000 0.0000 -228360.7794 0.0000 -228360.7794 -228360.7794 0.0000 19346.1869 -2199.4259 609237.9502 19346.1869 -2199.4259 LINE MINIMIZER REDUCING GRADIENT FROM 24578.7 TO 24.5787 PRESSURE: 1740 19274.9 -9.16197 -15.0057 24.4998 19363.7 14.481 2.97895 4.27643 19464.5 GPRESSURE: 1740 -1983.46 0.682421 -20.4755 51.8817 -2236.8 13.2713 19.0958 39.0577 -2327.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 168.9319 514.9101 1588.6897 17.5236 -256450.1112 25741.5603 50.2951 0.0000 0.0000 -228368.2006 0.0000 -228368.2006 -228368.2006 0.0000 19367.7129 -2182.6148 609237.9502 19367.7129 -2182.6148 PRESSURE: 1741 19304.9 -15.2974 -20.493 19.0211 19374.7 7.35775 -2.47843 -2.87258 19484.2 GPRESSURE: 1741 -1958.22 -7.53774 -32.0525 44.3739 -2223.69 5.30574 15.8062 28.0988 -2311.96 ENERGY: 1741 228.5972 544.6192 1591.9376 20.7785 -256493.9409 25785.7617 50.5801 0.0000 0.0000 -228271.6666 0.0000 -228271.6666 -228271.6666 0.0000 19387.9444 -2164.6222 609237.9502 19387.9444 -2164.6222 LINE MINIMIZER BRACKET: DX 0.00239686 0.00239686 DU -7.42117 96.534 DUDX -24578.7 18521.8 62207 PRESSURE: 1742 19261.8 -6.40593 -12.2907 26.9735 19358.8 17.4922 5.67913 7.29829 19455.5 GPRESSURE: 1742 -1994.07 4.32187 -15.3526 55.3255 -2242.57 16.5788 20.5525 43.6785 -2334.72 ENERGY: 1742 157.7133 509.6695 1587.8846 16.9550 -256425.7109 25725.5516 50.2063 0.0000 0.0000 -228377.7307 0.0000 -228377.7307 -228377.7307 0.0000 19358.6933 -2190.4539 609237.9502 19358.6933 -2190.4539 LINE MINIMIZER BRACKET: DX 0.00137007 0.00102679 DU -16.9513 9.5301 DUDX -24578.7 -38.153 18521.8 PRESSURE: 1743 19263.1 -6.68589 -12.5758 26.7224 19359.3 17.1955 5.39496 6.99976 19456.5 GPRESSURE: 1743 -1993 3.95247 -15.8742 54.9732 -2241.97 16.2537 20.3973 43.2252 -2333.97 ENERGY: 1743 158.4467 509.9900 1587.9469 16.9898 -256428.2394 25727.0837 50.2142 0.0000 0.0000 -228377.5680 0.0000 -228377.5680 -228377.5680 0.0000 19359.6250 -2189.6440 609237.9502 19359.6250 -2189.6440 LINE MINIMIZER BRACKET: DX 0.00137007 0.000102679 DU -16.9513 0.162686 DUDX -24578.7 -38.153 1811.32 PRESSURE: 1744 19261.9 -6.42971 -12.3263 26.9537 19358.8 17.4718 5.64539 7.27677 19455.6 GPRESSURE: 1744 -1993.95 4.28398 -15.4126 55.2946 -2242.5 16.5567 20.5325 43.6422 -2334.63 ENERGY: 1744 157.7828 509.6995 1587.8906 16.9583 -256425.8979 25725.7061 50.2070 0.0000 0.0000 -228377.6536 0.0000 -228377.6536 -228377.6536 0.0000 19358.7998 -2190.3590 609237.9502 19358.7998 -2190.3590 LINE MINIMIZER BRACKET: DX 0.00137007 1.02679e-05 DU -16.9513 0.0771427 DUDX -24578.7 -38.153 146.647 PRESSURE: 1745 19261.8 -6.4081 -12.2933 26.9721 19358.8 17.4971 5.67664 7.30205 19455.6 GPRESSURE: 1745 -1994.05 4.31999 -15.3587 55.3243 -2242.56 16.5836 20.5521 43.6799 -2334.7 ENERGY: 1745 157.7202 509.6725 1587.8852 16.9553 -256425.6884 25725.5672 50.2063 0.0000 0.0000 -228377.6817 0.0000 -228377.6817 -228377.6817 0.0000 19358.7100 -2190.4378 609237.9502 19358.7100 -2190.4378 LINE MINIMIZER BRACKET: DX 0.00137007 1.02679e-06 DU -16.9513 0.0490281 DUDX -24578.7 -38.153 -19.9048 PRESSURE: 1746 19261.8 -6.40581 -12.2909 26.9735 19358.8 17.4925 5.67909 7.29805 19455.5 GPRESSURE: 1746 -1994.07 4.32195 -15.3527 55.3254 -2242.57 16.5791 20.5526 43.6782 -2334.72 ENERGY: 1746 157.7133 509.6695 1587.8846 16.9550 -256425.7090 25725.5516 50.2063 0.0000 0.0000 -228377.7287 0.0000 -228377.7287 -228377.7287 0.0000 19358.6934 -2190.4538 609237.9502 19358.6934 -2190.4538 LINE MINIMIZER REDUCING GRADIENT FROM 26065.8 TO 26.0658 PRESSURE: 1747 19270.2 9.01608 -12.8984 42.7555 19363.3 16.9642 4.97393 6.83348 19465.1 GPRESSURE: 1747 -1995.42 19.1071 -20.8688 74.3644 -2239.96 13.9067 18.3077 39.9487 -2331.41 ENERGY: 1747 170.2965 515.4399 1587.8393 17.1239 -256491.8187 25762.0499 50.4086 0.0000 0.0000 -228388.6606 0.0000 -228388.6606 -228388.6606 0.0000 19366.2250 -2188.9313 609237.9502 19366.2250 -2188.9313 PRESSURE: 1748 19277.5 24.4532 -12.6395 58.5525 19367.4 15.2035 5.13241 5.1373 19473.3 GPRESSURE: 1748 -1996.59 33.6569 -25.7605 93.5834 -2237.51 10.2694 16.4378 35.2529 -2328.49 ENERGY: 1748 229.9948 540.3224 1588.6066 18.6420 -256538.9748 25807.0445 50.7135 0.0000 0.0000 -228303.6509 0.0000 -228303.6509 -228303.6509 0.0000 19372.7575 -2187.5304 609237.9502 19372.7575 -2187.5304 LINE MINIMIZER BRACKET: DX 0.00224026 0.00224026 DU -10.9319 85.0097 DUDX -26065.8 16398.8 59725.3 PRESSURE: 1749 19267.2 3.08352 -12.7689 36.685 19361.7 17.2924 5.14046 7.13768 19461.6 GPRESSURE: 1749 -1994.83 13.4517 -18.7997 67.013 -2240.91 15.0285 19.1214 41.4917 -2332.6 ENERGY: 1749 159.8792 510.9412 1587.7565 16.8976 -256468.4835 25747.0534 50.3185 0.0000 0.0000 -228395.6371 0.0000 -228395.6371 -228395.6371 0.0000 19363.4934 -2189.4492 609237.9502 19363.4934 -2189.4492 LINE MINIMIZER BRACKET: DX 0.001377 0.000863252 DU -17.9083 6.97644 DUDX -26065.8 -74.1677 16398.8 PRESSURE: 1750 19267.5 3.67333 -12.7945 37.2874 19361.8 17.2643 5.1112 7.11166 19462 GPRESSURE: 1750 -1994.92 14.0185 -19.0137 67.7392 -2240.83 14.9199 19.0303 41.3381 -2332.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 160.6063 511.2622 1587.7592 16.9112 -256471.0563 25748.4934 50.3268 0.0000 0.0000 -228395.6972 0.0000 -228395.6972 -228395.6972 0.0000 19363.7546 -2189.4151 609237.9502 19363.7546 -2189.4151 LINE MINIMIZER BRACKET: DX 8.63252e-05 0.000776927 DU -0.0601789 7.03661 DUDX -74.1677 1566.2 16398.8 PRESSURE: 1751 19267.4 3.46049 -12.7875 37.0703 19361.8 17.2846 5.11953 7.12969 19461.8 GPRESSURE: 1751 -1994.89 13.8128 -18.942 67.4824 -2240.83 14.9708 19.0587 41.4004 -2332.53 ENERGY: 1751 160.3468 511.1479 1587.7581 16.9062 -256470.1209 25747.9999 50.3239 0.0000 0.0000 -228395.6380 0.0000 -228395.6380 -228395.6380 0.0000 19363.6752 -2189.4170 609237.9502 19363.6752 -2189.4170 LINE MINIMIZER BRACKET: DX 2.98682e-05 0.000776927 DU -0.059234 7.03661 DUDX 998.499 1566.2 16398.8 PRESSURE: 1752 19267.5 3.67308 -12.7943 37.2874 19361.8 17.2642 5.11124 7.11145 19462 GPRESSURE: 1752 -1994.92 14.0183 -19.0135 67.7392 -2240.83 14.9198 19.0303 41.3379 -2332.5 ENERGY: 1752 160.6063 511.2622 1587.7592 16.9112 -256471.0563 25748.4932 50.3268 0.0000 0.0000 -228395.6974 0.0000 -228395.6974 -228395.6974 0.0000 19363.7546 -2189.4150 609237.9502 19363.7546 -2189.4150 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 38729.2 TO 38.7292 PRESSURE: 1753 19277.6 -14.906 -13.174 18.5684 19377.8 23.5737 4.4351 13.4049 19465.7 GPRESSURE: 1753 -1980.04 -7.06701 -18.3657 37.779 -2226.78 22.7545 25.024 50.8995 -2326.06 ENERGY: 1753 199.5935 516.6821 1587.5035 17.2007 -256480.0121 25745.8647 50.3171 0.0000 0.0000 -228362.8504 0.0000 -228362.8504 -228362.8504 0.0000 19373.6956 -2177.6262 609237.9502 19373.6956 -2177.6262 LINE MINIMIZER BRACKET: DX 0 0.00181163 DU 0 32.847 DUDX -38729.2 -38729.2 74859.7 PRESSURE: 1754 19272.7 -2.70962 -13.4343 30.857 19368.9 19.8096 4.37005 9.65019 19464.8 GPRESSURE: 1754 -1987.8 6.77243 -19.2692 57.4484 -2233.95 17.9409 20.611 44.9396 -2328.34 ENERGY: 1754 156.3461 508.2774 1587.4553 16.7694 -256474.1333 25747.4037 50.3063 0.0000 0.0000 -228407.5751 0.0000 -228407.5751 -228407.5751 0.0000 19368.8276 -2183.3652 609237.9502 19368.8276 -2183.3652 LINE MINIMIZER BRACKET: DX 0.000616976 0.00119465 DU -11.8777 44.7247 DUDX -38729.2 0.774313 74859.7 LINE MINIMIZER REDUCING GRADIENT FROM 20123.8 TO 20.1238 PRESSURE: 1755 19254.1 7.75956 8.28932 40.9617 19379.5 25.023 25.0997 14.8317 19447.7 GPRESSURE: 1755 -2012.56 19.3576 7.60007 62.9021 -2244.43 18.9998 47.9945 51.4442 -2356.59 ENERGY: 1755 211.7419 534.6210 1588.5100 20.3749 -256510.6738 25746.0907 50.3816 0.0000 0.0000 -228358.9536 0.0000 -228358.9536 -228358.9536 0.0000 19360.4131 -2204.5268 609237.9502 19360.4131 -2204.5268 LINE MINIMIZER BRACKET: DX 0 0.00433943 DU 0 48.6216 DUDX -20123.8 -20123.8 42420.2 PRESSURE: 1756 19268.5 0.406483 -6.91017 33.8562 19373.5 21.4965 10.5746 11.3268 19460.9 GPRESSURE: 1756 -1993.68 10.5527 -10.853 58.9298 -2235.6 18.341 29.1993 47.0705 -2335.22 ENERGY: 1756 156.7853 508.0624 1587.1868 17.0466 -256486.6914 25745.7013 50.2954 0.0000 0.0000 -228421.6136 0.0000 -228421.6136 -228421.6136 0.0000 19367.6557 -2188.1679 609237.9502 19367.6557 -2188.1679 LINE MINIMIZER BRACKET: DX 0.00139372 0.00294572 DU -14.0385 62.66 DUDX -20123.8 -26.7454 42420.2 PRESSURE: 1757 19267.5 1.08853 -5.47671 34.5124 19374.3 21.8624 11.9425 11.6899 19459.9 GPRESSURE: 1757 -1995.17 11.3746 -9.04552 59.2683 -2236.17 18.4298 31.0438 47.5217 -2336.93 ENERGY: 1757 158.9803 509.0616 1587.2069 17.2108 -256489.2428 25745.5036 50.2974 0.0000 0.0000 -228420.9822 0.0000 -228420.9822 -228420.9822 0.0000 19367.2277 -2189.4226 609237.9502 19367.2277 -2189.4226 LINE MINIMIZER BRACKET: DX 0.00139372 0.000294572 DU -14.0385 0.631441 DUDX -20123.8 -26.7454 4226 PRESSURE: 1758 19268.4 0.467567 -6.77479 33.9157 19373.6 21.5423 10.7039 11.3713 19460.8 GPRESSURE: 1758 -1993.82 10.6249 -10.6782 58.959 -2235.66 18.3575 29.3778 47.1239 -2335.39 ENERGY: 1758 156.9718 508.1458 1587.1876 17.0613 -256486.9589 25745.6787 50.2956 0.0000 0.0000 -228421.6180 0.0000 -228421.6180 -228421.6180 0.0000 19367.6146 -2188.2902 609237.9502 19367.6146 -2188.2902 LINE MINIMIZER BRACKET: DX 2.94572e-05 0.000265114 DU -0.00442512 0.635866 DUDX -26.7454 398.504 4226 PRESSURE: 1759 19268.5 0.450583 -6.82398 33.8998 19373.6 21.5218 10.6568 11.3514 19460.9 GPRESSURE: 1759 -1993.77 10.6045 -10.7403 58.953 -2235.64 18.3509 29.3118 47.101 -2335.32 ENERGY: 1759 156.9033 508.1151 1587.1873 17.0559 -256486.8549 25745.6898 50.2955 0.0000 0.0000 -228421.6080 0.0000 -228421.6080 -228421.6080 0.0000 19367.6327 -2188.2435 609237.9502 19367.6327 -2188.2435 LINE MINIMIZER BRACKET: DX 1.06964e-05 0.000265114 DU -0.0100361 0.635866 DUDX 244.032 398.504 4226 PRESSURE: 1760 19268.4 0.468516 -6.77452 33.9154 19373.6 21.5425 10.7037 11.3718 19460.8 GPRESSURE: 1760 -1992.48 11.1973 -10.6089 58.3535 -2235.18 18.7956 29.7588 46.2782 -2338.64 TIMING: 1760 CPU: 5.68237, 0.00312845/step Wall: 5.68237, 0.00312845/step, 0.000208564 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 156.9718 508.1458 1587.1876 17.0613 -256486.9579 25745.6786 50.2956 0.0000 0.0000 -228421.6171 0.0000 -228421.6171 -228421.6171 0.0000 19367.6145 -2188.7677 609237.9502 19367.6145 -2188.7677 LINE MINIMIZER REDUCING GRADIENT FROM 29126.4 TO 29.1264 PRESSURE: 1761 19284.8 21.6054 -35.1411 54.3513 19387.9 24.6578 -19.1205 14.4627 19442.2 GPRESSURE: 1761 -1975.36 40.3534 -39.9392 79.8352 -2244.92 14.2898 -13.7475 41.6113 -2378.72 ENERGY: 1761 189.8805 551.1544 1589.7972 22.1699 -256549.2843 25752.3927 50.4616 0.0000 0.0000 -228393.4278 0.0000 -228393.4278 -228393.4278 0.0000 19371.6310 -2199.6639 609237.9502 19371.6310 -2199.6639 LINE MINIMIZER BRACKET: DX 0 0.00409302 DU 0 28.1893 DUDX -29126.4 -29126.4 42438.2 PRESSURE: 1762 19275.5 8.99652 -19.033 42.1598 19379.6 23.3136 -2.14441 13.133 19453.7 GPRESSURE: 1762 -1985.56 22.9434 -23.1238 67.048 -2238.3 17.4382 11.4713 44.8867 -2354.01 ENERGY: 1762 155.7369 513.4005 1587.4502 18.0532 -256515.3176 25744.7389 50.3146 0.0000 0.0000 -228445.6232 0.0000 -228445.6232 -228445.6232 0.0000 19369.6075 -2192.6259 609237.9502 19369.6075 -2192.6259 LINE MINIMIZER BRACKET: DX 0.00165514 0.00243788 DU -24.0061 52.1954 DUDX -29126.4 97.8384 42438.2 PRESSURE: 1763 19274.8 8.14783 -17.8583 41.3399 19379.1 23.1622 -0.91089 12.9832 19454.4 GPRESSURE: 1763 -1986.26 21.7692 -21.9174 66.1842 -2237.94 17.6011 13.2575 45.0516 -2352.43 ENERGY: 1763 154.9750 512.1313 1587.3647 17.8876 -256512.6963 25744.6089 50.3097 0.0000 0.0000 -228445.4191 0.0000 -228445.4191 -228445.4191 0.0000 19369.4261 -2192.2127 609237.9502 19369.4261 -2192.2127 LINE MINIMIZER BRACKET: DX 0.000165514 0.00243788 DU -0.204116 52.1954 DUDX -2813.82 97.8384 42438.2 PRESSURE: 1764 19275.4 8.91386 -18.9214 42.0802 19379.6 23.2899 -2.0271 13.1092 19453.8 GPRESSURE: 1764 -1985.63 22.8274 -23.0096 66.9677 -2238.26 17.4497 11.6417 44.8955 -2353.85 ENERGY: 1764 155.6519 513.2661 1587.4411 18.0360 -256515.0366 25744.7241 50.3141 0.0000 0.0000 -228445.6033 0.0000 -228445.6033 -228445.6033 0.0000 19369.5925 -2192.5813 609237.9502 19369.5925 -2192.5813 LINE MINIMIZER BRACKET: DX 1.65514e-05 0.00243788 DU -0.019859 52.1954 DUDX -193.28 97.8384 42438.2 PRESSURE: 1765 19275.5 8.98511 -19.0177 42.1486 19379.6 23.3179 -2.12881 13.1376 19453.7 GPRESSURE: 1765 -1985.57 22.929 -23.1076 67.0356 -2238.3 17.4454 11.4923 44.8948 -2354 ENERGY: 1765 155.7283 513.3869 1587.4493 18.0515 -256515.3109 25744.7425 50.3145 0.0000 0.0000 -228445.6378 0.0000 -228445.6378 -228445.6378 0.0000 19369.6037 -2192.6240 609237.9502 19369.6037 -2192.6240 LINE MINIMIZER BRACKET: DX 1.48963e-05 1.65514e-06 DU -0.0344854 0.0146264 DUDX -193.28 68.5993 97.8384 PRESSURE: 1766 19275.5 8.98057 -19.0076 42.1456 19379.6 23.3107 -2.11824 13.1292 19453.7 GPRESSURE: 1766 -1985.58 22.9204 -23.0979 67.0336 -2238.29 17.4428 11.5069 44.8891 -2353.99 ENERGY: 1766 155.7206 513.3748 1587.4485 18.0499 -256515.2830 25744.7420 50.3145 0.0000 0.0000 -228445.6326 0.0000 -228445.6326 -228445.6326 0.0000 19369.6024 -2192.6203 609237.9502 19369.6024 -2192.6203 LINE MINIMIZER BRACKET: DX 1.48963e-06 1.65514e-06 DU -0.00520275 0.0146264 DUDX 42.4121 68.5993 97.8384 PRESSURE: 1767 19275.5 8.98501 -19.0178 42.1486 19379.6 23.3177 -2.12874 13.1375 19453.7 GPRESSURE: 1767 -1985.57 22.929 -23.1077 67.0355 -2238.3 17.4452 11.4924 44.8947 -2354 ENERGY: 1767 155.7283 513.3869 1587.4493 18.0515 -256515.3107 25744.7425 50.3145 0.0000 0.0000 -228445.6376 0.0000 -228445.6376 -228445.6376 0.0000 19369.6037 -2192.6240 609237.9502 19369.6037 -2192.6240 LINE MINIMIZER REDUCING GRADIENT FROM 37566.6 TO 37.5666 PRESSURE: 1768 19265.8 0.343795 -7.98916 33.126 19394.5 11.6205 8.01305 1.19265 19471.1 GPRESSURE: 1768 -2005.54 24.722 -14.4961 42.876 -2231.68 18.6222 17.8273 27.3641 -2348.23 ENERGY: 1768 204.2169 538.2565 1591.1848 19.0267 -256582.6980 25759.8165 50.3659 0.0000 0.0000 -228419.8306 0.0000 -228419.8306 -228419.8306 0.0000 19377.1087 -2195.1486 609237.9502 19377.1087 -2195.1486 LINE MINIMIZER BRACKET: DX 0 0.00322826 DU 0 25.8071 DUDX -37566.6 -37566.6 53120.3 PRESSURE: 1769 19271.3 5.36738 -14.6398 38.3726 19386.4 18.7092 1.88233 8.42694 19461.3 GPRESSURE: 1769 -1994.03 23.5706 -19.6249 57.0261 -2234.55 18.2374 14.0811 38.023 -2351.25 ENERGY: 1769 158.0992 514.6724 1588.2768 17.6606 -256546.7632 25747.2331 50.2967 0.0000 0.0000 -228470.5245 0.0000 -228470.5245 -228470.5245 0.0000 19372.9732 -2193.2759 609237.9502 19372.9732 -2193.2759 LINE MINIMIZER BRACKET: DX 0.00133091 0.00189735 DU -24.8868 50.6939 DUDX -37566.6 76.5003 53120.3 PRESSURE: 1770 19271.7 5.72811 -15.0961 38.7488 19385.8 19.1857 1.46429 8.91287 19460.5 GPRESSURE: 1770 -1993.19 23.5038 -19.9853 58.0278 -2234.85 18.1777 13.8111 38.7325 -2351.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 156.7452 513.9783 1588.1469 17.6506 -256543.7938 25746.7500 50.2960 0.0000 0.0000 -228470.2269 0.0000 -228470.2269 -228470.2269 0.0000 19372.6646 -2193.1738 609237.9502 19372.6646 -2193.1738 LINE MINIMIZER BRACKET: DX 0.000133091 0.00189735 DU -0.297639 50.6939 DUDX -3675.57 76.5003 53120.3 PRESSURE: 1771 19271.3 5.39749 -14.6849 38.4038 19386.3 18.7593 1.84101 8.47956 19461.2 GPRESSURE: 1771 -1993.93 23.5583 -19.659 57.121 -2234.57 18.2325 14.0532 38.0948 -2351.27 ENERGY: 1771 157.9526 514.5973 1588.2634 17.6591 -256546.4502 25747.1814 50.2966 0.0000 0.0000 -228470.5000 0.0000 -228470.5000 -228470.5000 0.0000 19372.9476 -2193.2597 609237.9502 19372.9476 -2193.2597 LINE MINIMIZER BRACKET: DX 1.33091e-05 0.00189735 DU -0.0245255 50.6939 DUDX -298.386 76.5003 53120.3 PRESSURE: 1772 19271.3 5.37212 -14.6461 38.3773 19386.4 18.7153 1.87761 8.4326 19461.3 GPRESSURE: 1772 -1994.02 23.5709 -19.6295 57.0379 -2234.55 18.2389 14.0794 38.0296 -2351.26 ENERGY: 1772 158.0844 514.6648 1588.2755 17.6604 -256546.7220 25747.2251 50.2967 0.0000 0.0000 -228470.5152 0.0000 -228470.5152 -228470.5152 0.0000 19372.9695 -2193.2754 609237.9502 19372.9695 -2193.2754 LINE MINIMIZER BRACKET: DX 1.33091e-06 0.00189735 DU -0.00930148 50.6939 DUDX 39.0603 76.5003 53120.3 PRESSURE: 1773 19271.3 5.36745 -14.6399 38.3727 19386.4 18.7095 1.88243 8.42696 19461.3 GPRESSURE: 1773 -1994.03 23.5707 -19.6249 57.0263 -2234.55 18.2376 14.0811 38.023 -2351.25 ENERGY: 1773 158.0992 514.6723 1588.2768 17.6606 -256546.7634 25747.2331 50.2967 0.0000 0.0000 -228470.5248 0.0000 -228470.5248 -228470.5248 0.0000 19372.9731 -2193.2760 609237.9502 19372.9731 -2193.2760 LINE MINIMIZER REDUCING GRADIENT FROM 36904.9 TO 36.9049 PRESSURE: 1774 19266.4 -0.138845 -25.5443 33.1089 19372.7 35.3976 -9.27897 24.9276 19473.4 GPRESSURE: 1774 -2006.92 28.4113 -29.3605 42.8639 -2244.63 57.3352 -2.68766 62.1331 -2342.33 ENERGY: 1774 196.0741 527.9309 1591.6982 19.7325 -256608.4140 25766.6478 50.3039 0.0000 0.0000 -228456.0265 0.0000 -228456.0265 -228456.0265 0.0000 19370.8323 -2197.9602 609237.9502 19370.8323 -2197.9602 LINE MINIMIZER BRACKET: DX 0 0.00310356 DU 0 14.4983 DUDX -36904.9 -36904.9 46076.3 PRESSURE: 1775 19269.5 2.72823 -19.5258 35.8418 19380.8 26.054 -3.11621 15.6879 19467.1 GPRESSURE: 1775 -1999.49 25.4369 -24.1094 50.4886 -2238.29 35.5711 6.49894 48.7635 -2346.79 ENERGY: 1775 159.2514 512.8422 1589.0488 17.2747 -256577.3744 25752.7432 50.2659 0.0000 0.0000 -228495.9481 0.0000 -228495.9481 -228495.9481 0.0000 19372.4666 -2194.8556 609237.9502 19372.4666 -2194.8556 LINE MINIMIZER BRACKET: DX 0.00137742 0.00172614 DU -25.4234 39.9216 DUDX -36904.9 -10.4126 46076.3 LINE MINIMIZER REDUCING GRADIENT FROM 39749.4 TO 39.7494 PRESSURE: 1776 19226.3 -4.49898 -15.1868 29.0276 19358.6 26.5176 1.26965 16.2269 19463.7 GPRESSURE: 1776 -2047.34 23.0942 -6.61246 32.1258 -2252.61 29.9228 22.4146 51.7217 -2344.78 ENERGY: 1776 220.6667 540.6709 1590.8801 19.8958 -256650.4641 25786.0210 50.4259 0.0000 0.0000 -228441.9037 0.0000 -228441.9037 -228441.9037 0.0000 19349.5146 -2214.9091 609237.9502 19349.5146 -2214.9091 LINE MINIMIZER BRACKET: DX 0 0.00341546 DU 0 54.0445 DUDX -39749.4 -39749.4 71078.4 PRESSURE: 1777 19254.4 0.194258 -18.2626 33.4543 19374.3 25.646 -1.83711 15.3065 19467 GPRESSURE: 1777 -2016.51 24.6633 -18.2268 44.0505 -2241.41 33.2749 11.9002 49.5826 -2345.07 ENERGY: 1777 158.2929 511.3827 1588.9564 17.2691 -256607.2411 25760.9475 50.2770 0.0000 0.0000 -228520.1156 0.0000 -228520.1156 -228520.1156 0.0000 19365.2003 -2200.9965 609237.9502 19365.2003 -2200.9965 LINE MINIMIZER BRACKET: DX 0.00122148 0.00219398 DU -24.1674 78.2119 DUDX -39749.4 91.749 71078.4 PRESSURE: 1778 19255.9 0.445017 -18.3984 33.6903 19375 25.6579 -1.97517 15.3168 19467 GPRESSURE: 1778 -2014.81 24.741 -18.827 44.6987 -2241 33.4926 11.347 49.4889 -2345.2 ENERGY: 1778 157.2441 510.9575 1588.9192 17.2222 -256604.4605 25759.9337 50.2735 0.0000 0.0000 -228519.9102 0.0000 -228519.9102 -228519.9102 0.0000 19365.9660 -2200.3373 609237.9502 19365.9660 -2200.3373 LINE MINIMIZER BRACKET: DX 0.000122148 0.00219398 DU -0.205324 78.2119 DUDX -3885.64 91.749 71078.4 PRESSURE: 1779 19254.5 0.218203 -18.2755 33.4777 19374.4 25.6391 -1.85208 15.3015 19467 GPRESSURE: 1779 -2016.34 24.6691 -18.2841 44.1185 -2241.35 33.2861 11.8392 49.5686 -2345.08 ENERGY: 1779 158.1766 511.3344 1588.9522 17.2639 -256606.9337 25760.8456 50.2766 0.0000 0.0000 -228520.0844 0.0000 -228520.0844 -228520.0844 0.0000 19365.2864 -2200.9216 609237.9502 19365.2864 -2200.9216 LINE MINIMIZER BRACKET: DX 1.22148e-05 0.00219398 DU -0.0311507 78.2119 DUDX -305.685 91.749 71078.4 PRESSURE: 1780 19254.4 0.205746 -18.2603 33.4651 19374.3 25.6492 -1.83495 15.3114 19467 GPRESSURE: 1780 -2017.84 24.8399 -16.8156 45.6581 -2240.66 33.0016 12.9411 49.8139 -2342.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 158.2812 511.3778 1588.9559 17.2686 -256607.1989 25760.9358 50.2769 0.0000 0.0000 -228520.1027 0.0000 -228520.1027 -228520.1027 0.0000 19365.2091 -2200.4364 609237.9502 19365.2091 -2200.4364 LINE MINIMIZER BRACKET: DX 1.22148e-06 0.00219398 DU -0.0128848 78.2119 DUDX 52.1218 91.749 71078.4 PRESSURE: 1781 19254.4 0.194286 -18.2628 33.4544 19374.3 25.6451 -1.83687 15.307 19467 GPRESSURE: 1781 -2017.85 24.8293 -16.8133 45.6409 -2240.67 32.998 12.9437 49.8078 -2342.81 ENERGY: 1781 158.2929 511.3827 1588.9564 17.2691 -256607.2396 25760.9473 50.2770 0.0000 0.0000 -228520.1142 0.0000 -228520.1142 -228520.1142 0.0000 19365.2002 -2200.4436 609237.9502 19365.2002 -2200.4436 LINE MINIMIZER REDUCING GRADIENT FROM 37675.2 TO 37.6752 PRESSURE: 1782 19266.8 -6.16238 -25.4762 27.2124 19371 34.3521 -8.99142 24.1247 19471.4 GPRESSURE: 1782 -2014.4 24.6667 -13.5592 36.3805 -2251.22 27.3891 10.6559 40.8895 -2331.84 ENERGY: 1782 197.7576 540.6354 1588.6323 21.1931 -256668.8707 25787.0063 50.4541 0.0000 0.0000 -228483.1919 0.0000 -228483.1919 -228483.1919 0.0000 19369.7290 -2199.1512 609237.9502 19369.7290 -2199.1512 LINE MINIMIZER BRACKET: DX 0 0.00301271 DU 0 36.9223 DUDX -37675.2 -37675.2 62244.1 PRESSURE: 1783 19259.9 -1.78259 -21.0961 31.5198 19374.4 29.0007 -4.64846 18.7049 19469.5 GPRESSURE: 1783 -2015.71 25.0316 -15.6681 42.4761 -2242.85 31.0851 11.9687 46.6657 -2337.76 ENERGY: 1783 155.4439 512.0182 1588.1648 17.4015 -256632.9490 25768.0900 50.2979 0.0000 0.0000 -228541.5327 0.0000 -228541.5327 -228541.5327 0.0000 19367.9582 -2198.7755 609237.9502 19367.9582 -2198.7755 LINE MINIMIZER BRACKET: DX 0.00113662 0.00187609 DU -21.4185 58.3408 DUDX -37675.2 24.3216 62244.1 LINE MINIMIZER REDUCING GRADIENT FROM 28729.4 TO 28.7294 PRESSURE: 1784 19282.5 7.7161 -22.4701 41.0012 19407.3 34.3921 -5.98933 24.1907 19494.3 GPRESSURE: 1784 -2013.15 41.249 -24.1756 64.8849 -2235.41 35.5852 1.21203 38.6161 -2323.17 ENERGY: 1784 210.8215 543.4944 1588.0904 21.1638 -256700.9720 25792.2891 50.4076 0.0000 0.0000 -228494.7053 0.0000 -228494.7053 -228494.7053 0.0000 19394.7100 -2190.5759 609237.9502 19394.7100 -2190.5759 LINE MINIMIZER BRACKET: DX 0 0.00381174 DU 0 46.8275 DUDX -28729.4 -28729.4 53093.1 PRESSURE: 1785 19268.2 1.56816 -22.1815 34.8646 19386.7 31.2238 -5.72266 20.9589 19480.4 GPRESSURE: 1785 -2014.32 30.6807 -19.1035 50.3605 -2239.19 32.9645 7.7555 44.0777 -2330.5 ENERGY: 1785 156.4054 512.8765 1587.4669 17.5510 -256659.1794 25773.9099 50.2930 0.0000 0.0000 -228560.6767 0.0000 -228560.6767 -228560.6767 0.0000 19378.4190 -2194.6714 609237.9502 19378.4190 -2194.6714 LINE MINIMIZER BRACKET: DX 0.001335 0.00247673 DU -19.1439 65.9714 DUDX -28729.4 46.7715 53093.1 PRESSURE: 1786 19267.4 1.23242 -22.1037 34.5299 19385.5 31.0075 -5.64488 20.7421 19479.4 GPRESSURE: 1786 -2014.43 30.1126 -18.7832 49.5712 -2239.5 32.7822 8.15663 44.3398 -2331.1 ENERGY: 1786 155.4159 512.2962 1587.5026 17.4786 -256656.6303 25773.2049 50.2914 0.0000 0.0000 -228560.4406 0.0000 -228560.4406 -228560.4406 0.0000 19377.4397 -2195.0086 609237.9502 19377.4397 -2195.0086 LINE MINIMIZER BRACKET: DX 0.0001335 0.00247673 DU -0.236058 65.9714 DUDX -2827.5 46.7715 53093.1 PRESSURE: 1787 19268.1 1.52901 -22.1739 34.8259 19386.6 31.2086 -5.71435 20.9428 19480.3 GPRESSURE: 1787 -2014.33 30.6236 -19.0697 50.2737 -2239.22 32.9513 7.79423 44.1085 -2330.55 ENERGY: 1787 156.2975 512.8135 1587.4702 17.5432 -256658.9068 25773.8387 50.2928 0.0000 0.0000 -228560.6509 0.0000 -228560.6509 -228560.6509 0.0000 19378.3245 -2194.7016 609237.9502 19378.3245 -2194.7016 LINE MINIMIZER BRACKET: DX 1.335e-05 0.00247673 DU -0.0257271 65.9714 DUDX -240.643 46.7715 53093.1 PRESSURE: 1788 19268.2 1.56895 -22.1777 34.867 19386.7 31.2184 -5.7185 20.9554 19480.3 GPRESSURE: 1788 -2014.32 30.6821 -19.0948 50.3604 -2239.19 32.9577 7.76121 44.0788 -2330.51 ENERGY: 1788 156.3945 512.8701 1587.4672 17.5502 -256659.1454 25773.9066 50.2930 0.0000 0.0000 -228560.6638 0.0000 -228560.6638 -228560.6638 0.0000 19378.4122 -2194.6714 609237.9502 19378.4122 -2194.6714 LINE MINIMIZER BRACKET: DX 1.335e-06 0.00247673 DU -0.0129113 65.9714 DUDX 18.066 46.7715 53093.1 PRESSURE: 1789 19268.2 1.5679 -22.1819 34.8646 19386.7 31.2237 -5.72262 20.9591 19480.4 GPRESSURE: 1789 -2014.32 30.6804 -19.1039 50.3605 -2239.2 32.9644 7.75555 44.0778 -2330.5 ENERGY: 1789 156.4054 512.8765 1587.4669 17.5510 -256659.1796 25773.9099 50.2930 0.0000 0.0000 -228560.6769 0.0000 -228560.6769 -228560.6769 0.0000 19378.4187 -2194.6717 609237.9502 19378.4187 -2194.6717 LINE MINIMIZER REDUCING GRADIENT FROM 30912.2 TO 30.9122 PRESSURE: 1790 19284.4 -26.7017 -29.4116 6.67821 19415.1 21.5093 -13.3315 11.2948 19483.4 GPRESSURE: 1790 -2016.52 -9.3577 -34.7551 27.1842 -2232.77 13.9874 -3.7786 23.1379 -2354.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 233.1442 559.8723 1588.4113 20.6391 -256741.5108 25810.7211 50.4620 0.0000 0.0000 -228478.2608 0.0000 -228478.2608 -228478.2608 0.0000 19394.2794 -2201.1611 609237.9502 19394.2794 -2201.1611 LINE MINIMIZER BRACKET: DX 0 0.00393422 DU 0 82.4161 DUDX -30912.2 -30912.2 72826 PRESSURE: 1791 19274 -6.6145 -23.8491 26.7066 19396.4 28.7177 -7.5035 18.4693 19482.3 GPRESSURE: 1791 -2014.12 18.8612 -23.3026 43.4685 -2235.34 27.8594 4.84624 38.4089 -2336.34 ENERGY: 1791 157.7527 514.3671 1586.9673 17.2376 -256687.0167 25781.5670 50.2870 0.0000 0.0000 -228578.8379 0.0000 -228578.8379 -228578.8379 0.0000 19384.2381 -2195.2663 609237.9502 19384.2381 -2195.2663 LINE MINIMIZER BRACKET: DX 0.00117252 0.0027617 DU -18.1611 100.577 DUDX -30912.2 -112.054 72826 PRESSURE: 1792 19275.2 -8.57076 -24.2957 24.7573 19398.6 28.0768 -7.97534 17.8305 19482.6 GPRESSURE: 1792 -2014.17 16.058 -24.3445 41.8452 -2234.66 26.5802 4.10395 36.9966 -2337.87 ENERGY: 1792 160.7160 516.2657 1586.9438 17.3115 -256693.1724 25783.7853 50.2926 0.0000 0.0000 -228577.8575 0.0000 -228577.8575 -228577.8575 0.0000 19385.4746 -2195.5707 609237.9502 19385.4746 -2195.5707 LINE MINIMIZER BRACKET: DX 0.00117252 0.00027617 DU -18.1611 0.98041 DUDX -30912.2 -112.054 7162.59 PRESSURE: 1793 19274.1 -6.81957 -23.8804 26.5038 19396.7 28.6549 -7.53621 18.4065 19482.3 GPRESSURE: 1793 -2014.12 18.571 -23.3924 43.2991 -2235.27 27.7328 4.78679 38.2688 -2336.49 ENERGY: 1793 158.0035 514.5304 1586.9633 17.2424 -256687.6345 25781.7840 50.2875 0.0000 0.0000 -228578.8234 0.0000 -228578.8234 -228578.8234 0.0000 19384.3664 -2195.2922 609237.9502 19384.3664 -2195.2922 LINE MINIMIZER BRACKET: DX 0.00117252 2.7617e-05 DU -18.1611 0.0144907 DUDX -30912.2 -112.054 615.123 PRESSURE: 1794 19274 -6.63986 -23.854 26.6811 19396.5 28.7094 -7.50759 18.4598 19482.3 GPRESSURE: 1794 -2014.12 18.8254 -23.3164 43.4488 -2235.33 27.8441 4.83982 38.3924 -2336.35 ENERGY: 1794 157.7773 514.3832 1586.9669 17.2380 -256687.0710 25781.5914 50.2871 0.0000 0.0000 -228578.8271 0.0000 -228578.8271 -228578.8271 0.0000 19384.2540 -2195.2659 609237.9502 19384.2540 -2195.2659 LINE MINIMIZER BRACKET: DX 0.00117252 2.7617e-06 DU -18.1611 0.0108386 DUDX -30912.2 -112.054 -39.4422 PRESSURE: 1795 19274 -6.61444 -23.849 26.7065 19396.4 28.7179 -7.50335 18.4691 19482.3 GPRESSURE: 1795 -2014.12 18.8613 -23.3025 43.4685 -2235.34 27.8596 4.84642 38.4088 -2336.34 ENERGY: 1795 157.7527 514.3671 1586.9673 17.2376 -256687.0152 25781.5669 50.2870 0.0000 0.0000 -228578.8365 0.0000 -228578.8365 -228578.8365 0.0000 19384.2383 -2195.2662 609237.9502 19384.2383 -2195.2662 LINE MINIMIZER REDUCING GRADIENT FROM 28285 TO 28.285 PRESSURE: 1796 19278.5 3.69876 -3.22342 36.7967 19422.3 53.1627 12.2286 42.9098 19474.9 GPRESSURE: 1796 -2021.14 13.6279 4.28113 52.2695 -2212.18 50.3929 28.1645 67.8274 -2348.71 ENERGY: 1796 219.1696 538.8172 1587.8723 20.3027 -256755.6265 25818.1835 50.3477 0.0000 0.0000 -228520.9334 0.0000 -228520.9334 -228520.9334 0.0000 19391.9239 -2194.0119 609237.9502 19391.9239 -2194.0119 LINE MINIMIZER BRACKET: DX 0 0.00382464 DU 0 57.9031 DUDX -28285 -28285 58561.4 PRESSURE: 1797 19275.8 -3.07934 -17.3835 30.1696 19405.6 36.8121 -1.32897 26.5633 19481.5 GPRESSURE: 1797 -2015.77 17.2081 -14.2558 46.4585 -2226.8 35.3488 12.5788 48.1463 -2338.65 ENERGY: 1797 158.6944 513.0684 1586.6525 16.9624 -256712.6981 25790.5662 50.2642 0.0000 0.0000 -228596.4900 0.0000 -228596.4900 -228596.4900 0.0000 19387.6479 -2193.7410 609237.9502 19387.6479 -2193.7410 LINE MINIMIZER BRACKET: DX 0.00124561 0.00257903 DU -17.6535 75.5566 DUDX -28285 -41.3297 58561.4 PRESSURE: 1798 19276.2 -2.36833 -16.0167 30.8646 19407.4 38.482 -0.0214528 28.2318 19481.1 GPRESSURE: 1798 -2016.17 16.8558 -12.3941 47.0634 -2225.16 36.8932 14.1593 50.1546 -2339.35 ENERGY: 1798 161.1870 513.9185 1586.6606 17.0577 -256717.6218 25792.7861 50.2646 0.0000 0.0000 -228595.7473 0.0000 -228595.7473 -228595.7473 0.0000 19388.2465 -2193.5588 609237.9502 19388.2465 -2193.5588 LINE MINIMIZER BRACKET: DX 0.00124561 0.000257903 DU -17.6535 0.742725 DUDX -28285 -41.3297 5814.32 PRESSURE: 1799 19275.9 -3.00963 -17.2411 30.2368 19405.8 36.9884 -1.19271 26.7369 19481.5 GPRESSURE: 1799 -2015.81 17.1726 -14.0623 46.5165 -2226.63 35.5112 12.7415 48.354 -2338.72 ENERGY: 1799 158.9082 513.1361 1586.6522 16.9696 -256713.2248 25790.7888 50.2642 0.0000 0.0000 -228596.5058 0.0000 -228596.5058 -228596.5058 0.0000 19387.7075 -2193.7221 609237.9502 19387.7075 -2193.7221 LINE MINIMIZER BRACKET: DX 2.57903e-05 0.000232113 DU -0.0158544 0.758579 DUDX -41.3297 543.984 5814.32 PRESSURE: 1800 19275.9 -3.02198 -17.2775 30.2243 19405.7 36.9493 -1.22719 26.6998 19481.5 GPRESSURE: 1800 -2014.78 16.4293 -13.6458 44.682 -2229.89 35.1284 12.493 50.6152 -2336.27 TIMING: 1800 CPU: 5.80802, 0.00314131/step Wall: 5.80802, 0.00314131/step, 0.000174517 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 158.8573 513.1198 1586.6522 16.9679 -256713.0912 25790.7343 50.2642 0.0000 0.0000 -228596.4955 0.0000 -228596.4955 -228596.4955 0.0000 19387.6929 -2193.6489 609237.9502 19387.6929 -2193.6489 LINE MINIMIZER BRACKET: DX 6.05384e-06 0.000232113 DU -0.010377 0.758579 DUDX 406.64 543.984 5814.32 PRESSURE: 1801 19275.9 -3.00983 -17.2416 30.2371 19405.8 36.9872 -1.19261 26.7381 19481.5 GPRESSURE: 1801 -2014.79 16.4174 -13.5973 44.6907 -2229.86 35.1606 12.5354 50.665 -2336.29 ENERGY: 1801 158.9082 513.1361 1586.6522 16.9696 -256713.2243 25790.7890 50.2642 0.0000 0.0000 -228596.5051 0.0000 -228596.5051 -228596.5051 0.0000 19387.7069 -2193.6442 609237.9502 19387.7069 -2193.6442 LINE MINIMIZER REDUCING GRADIENT FROM 28089.7 TO 28.0897 PRESSURE: 1802 19292.2 -10.4357 -15.4272 22.7263 19374.9 19.7819 -0.117702 9.13359 19482.8 GPRESSURE: 1802 -1988.16 -5.92508 -3.78357 35.75 -2256.06 17.4669 16.5066 38.8865 -2326.27 ENERGY: 1802 202.0513 528.0971 1586.9573 19.7528 -256771.4272 25827.4648 50.2237 0.0000 0.0000 -228556.8803 0.0000 -228556.8803 -228556.8803 0.0000 19383.3082 -2190.1640 609237.9502 19383.3082 -2190.1640 LINE MINIMIZER BRACKET: DX 0 0.00333724 DU 0 39.6248 DUDX -28089.7 -28089.7 51992.9 PRESSURE: 1803 19281.9 -5.65665 -16.6051 27.56 19395.6 31.0701 -0.816554 20.68 19483.3 GPRESSURE: 1803 -2005.18 8.40928 -10.0243 41.4546 -2238.36 28.9431 14.0201 46.4993 -2331.45 ENERGY: 1803 158.8186 509.6890 1586.4034 17.2340 -256736.6030 25801.2831 50.2138 0.0000 0.0000 -228612.9611 0.0000 -228612.9611 -228612.9611 0.0000 19386.9388 -2191.6612 609237.9502 19386.9388 -2191.6612 LINE MINIMIZER BRACKET: DX 0.00117286 0.00216439 DU -16.456 56.0808 DUDX -28089.7 -34.609 51992.9 PRESSURE: 1804 19282.9 -6.13773 -16.4854 27.0735 19393.7 29.9563 -0.744711 19.5383 19483.5 GPRESSURE: 1804 -2003.44 6.9506 -9.37223 40.8697 -2240.01 27.7872 14.2857 45.7238 -2330.72 ENERGY: 1804 160.6033 510.0865 1586.3988 17.3660 -256740.5891 25803.5007 50.2088 0.0000 0.0000 -228612.4251 0.0000 -228612.4251 -228612.4251 0.0000 19386.6988 -2191.3904 609237.9502 19386.6988 -2191.3904 LINE MINIMIZER BRACKET: DX 0.00117286 0.000216439 DU -16.456 0.536018 DUDX -28089.7 -34.609 5154.79 PRESSURE: 1805 19282 -5.70416 -16.5876 27.5129 19395.4 30.9574 -0.803489 20.564 19483.3 GPRESSURE: 1805 -2005 8.26244 -9.95084 41.3987 -2238.52 28.8243 14.0555 46.4195 -2331.37 ENERGY: 1805 158.9718 509.7142 1586.4024 17.2460 -256736.9990 25801.5018 50.2133 0.0000 0.0000 -228612.9495 0.0000 -228612.9495 -228612.9495 0.0000 19386.9177 -2191.6308 609237.9502 19386.9177 -2191.6308 LINE MINIMIZER BRACKET: DX 0.00117286 2.16439e-05 DU -16.456 0.0115604 DUDX -28089.7 -34.609 484.19 PRESSURE: 1806 19281.9 -5.65795 -16.6064 27.5586 19395.6 31.0497 -0.818542 20.661 19483.3 GPRESSURE: 1806 -2005.17 8.39749 -10.019 41.4541 -2238.37 28.9241 14.0171 46.4823 -2331.44 ENERGY: 1806 158.8337 509.6914 1586.4033 17.2352 -256736.6330 25801.3052 50.2138 0.0000 0.0000 -228612.9506 0.0000 -228612.9506 -228612.9506 0.0000 19386.9366 -2191.6573 609237.9502 19386.9366 -2191.6573 LINE MINIMIZER BRACKET: DX 0.00117286 2.16439e-06 DU -16.456 0.0105395 DUDX -28089.7 -34.609 17.2627 LINE MINIMIZER REDUCING GRADIENT FROM 24461.9 TO 24.4619 PRESSURE: 1807 19273.4 -3.7631 -18.2463 29.2867 19393.4 55.2042 -2.3719 44.1663 19470 GPRESSURE: 1807 -2016.4 -3.05984 -18.6953 49.9968 -2238.39 53.8638 11.6057 82.1058 -2344.28 ENERGY: 1807 192.7137 529.1097 1587.4058 18.5596 -256790.0443 25833.4689 50.1128 0.0000 0.0000 -228578.6738 0.0000 -228578.6738 -228578.6738 0.0000 19378.9171 -2199.6929 609237.9502 19378.9171 -2199.6929 LINE MINIMIZER BRACKET: DX 0 0.00355346 DU 0 34.2768 DUDX -24461.9 -24461.9 43699.2 PRESSURE: 1808 19278.9 -4.74612 -17.4449 28.4094 19395.9 40.1428 -1.62613 29.5193 19479.8 GPRESSURE: 1808 -2008.75 4.54304 -13.022 44.8049 -2237.07 38.3226 13.2855 59.6921 -2334.63 ENERGY: 1808 156.4518 508.5784 1586.3835 17.1529 -256758.2077 25810.9611 50.1484 0.0000 0.0000 -228628.5315 0.0000 -228628.5315 -228628.5315 0.0000 19384.8756 -2193.4828 609237.9502 19384.8756 -2193.4828 LINE MINIMIZER BRACKET: DX 0.00127425 0.00227921 DU -15.581 49.8577 DUDX -24461.9 -1.89416 43699.2 LINE MINIMIZER REDUCING GRADIENT FROM 22359.3 TO 22.3593 PRESSURE: 1809 19287.5 -5.90006 -25.7736 26.4226 19385 40.7839 -9.435 29.5951 19509.8 GPRESSURE: 1809 -2015.26 -2.31545 -25.1974 52.1333 -2266.5 30.0386 4.10504 55.1072 -2308.58 ENERGY: 1809 188.4620 528.3146 1588.1773 18.5546 -256814.2654 25838.1224 50.1024 0.0000 0.0000 -228602.5321 0.0000 -228602.5321 -228602.5321 0.0000 19394.1078 -2196.7795 609237.9502 19394.1078 -2196.7795 LINE MINIMIZER BRACKET: DX 0 0.00351041 DU 0 25.9994 DUDX -22359.3 -22359.3 37133.5 PRESSURE: 1810 19282.7 -5.32851 -20.4125 27.5147 19392.9 40.1429 -4.39889 29.3077 19491.9 GPRESSURE: 1810 -2010.55 1.78451 -17.433 47.358 -2246.8 35.0563 9.98982 57.828 -2323.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 155.9489 508.8277 1586.6496 16.8663 -256781.1914 25819.4950 50.1011 0.0000 0.0000 -228643.3027 0.0000 -228643.3027 -228643.3027 0.0000 19389.1537 -2193.7212 609237.9502 19389.1537 -2193.7212 LINE MINIMIZER BRACKET: DX 0.00131847 0.00219194 DU -14.7712 40.7706 DUDX -22359.3 -16.3627 37133.5 LINE MINIMIZER REDUCING GRADIENT FROM 23687.7 TO 23.6877 PRESSURE: 1811 19313.6 -9.67551 -5.46201 21.6993 19443.6 53.0898 10.7578 41.9596 19514.2 GPRESSURE: 1811 -1991.83 -0.476666 -0.675445 42.6897 -2213.53 42.6709 30.3549 68.771 -2314.91 ENERGY: 1811 185.7590 523.6312 1587.4789 17.7058 -256835.8626 25843.0196 50.1082 0.0000 0.0000 -228628.1599 0.0000 -228628.1599 -228628.1599 0.0000 19423.8128 -2173.4236 609237.9502 19423.8128 -2173.4236 LINE MINIMIZER BRACKET: DX 0 0.00304772 DU 0 15.1428 DUDX -23687.7 -23687.7 33483.4 PRESSURE: 1812 19295.6 -7.10939 -14.1604 25.1264 19414.5 45.3031 1.93802 34.347 19501.9 GPRESSURE: 1812 -2002.43 0.74776 -10.313 45.3496 -2232.25 38.0015 18.5831 62.2076 -2319.28 ENERGY: 1812 157.1000 509.0680 1586.6821 16.7084 -256805.4060 25827.5540 50.0831 0.0000 0.0000 -228658.2104 0.0000 -228658.2104 -228658.2104 0.0000 19404.0209 -2184.6535 609237.9502 19404.0209 -2184.6535 LINE MINIMIZER BRACKET: DX 0.00125965 0.00178808 DU -14.9077 30.0505 DUDX -23687.7 -2.21184 33483.4 LINE MINIMIZER REDUCING GRADIENT FROM 21416.4 TO 21.4164 PRESSURE: 1813 19317.6 -7.15076 -18.369 23.5813 19429.3 33.7287 -2.37004 22.635 19515.6 GPRESSURE: 1813 -1991.48 5.90756 -13.1596 42.3471 -2232.95 26.9159 14.3669 50.725 -2318.13 ENERGY: 1813 179.8805 525.3144 1587.1188 17.8201 -256860.7378 25853.8720 50.1345 0.0000 0.0000 -228646.5974 0.0000 -228646.5974 -228646.5974 0.0000 19420.8275 -2180.8511 609237.9502 19420.8275 -2180.8511 LINE MINIMIZER BRACKET: DX 0 0.0031109 DU 0 11.613 DUDX -21416.4 -21416.4 28757.5 PRESSURE: 1814 19305.1 -7.10943 -16.0098 24.4857 19421.6 40.2722 0.0471785 29.2578 19508.3 GPRESSURE: 1814 -1997.35 2.86389 -11.5102 43.9816 -2231.55 33.285 16.8109 57.3199 -2318.17 ENERGY: 1814 157.1523 510.4220 1586.5569 16.6286 -256830.4343 25837.2317 50.0820 0.0000 0.0000 -228672.3609 0.0000 -228672.3609 -228672.3609 0.0000 19411.6747 -2182.3576 609237.9502 19411.6747 -2182.3576 LINE MINIMIZER BRACKET: DX 0.00132457 0.00178633 DU -14.1505 25.7634 DUDX -21416.4 -21.8522 28757.5 PRESSURE: 1815 19306.4 -7.11603 -16.2582 24.393 19422.5 39.6062 -0.206877 28.5841 19509.1 GPRESSURE: 1815 -1996.72 3.15252 -11.68 43.8008 -2231.56 32.648 16.5629 56.6605 -2318.1 ENERGY: 1815 158.2554 511.2349 1586.5751 16.6815 -256833.6382 25838.7071 50.0845 0.0000 0.0000 -228672.0997 0.0000 -228672.0997 -228672.0997 0.0000 19412.6475 -2182.1279 609237.9502 19412.6475 -2182.1279 LINE MINIMIZER BRACKET: DX 0.00132457 0.000178633 DU -14.1505 0.261193 DUDX -21416.4 -21.8522 2860.25 PRESSURE: 1816 19305.3 -7.10533 -16.0436 24.481 19421.7 40.2073 0.0116217 29.1903 19508.3 GPRESSURE: 1816 -1997.3 2.89776 -11.5344 43.9682 -2231.55 33.2248 16.7751 57.2554 -2318.18 ENERGY: 1816 157.2509 510.4965 1586.5583 16.6332 -256830.7752 25837.3738 50.0822 0.0000 0.0000 -228672.3803 0.0000 -228672.3803 -228672.3803 0.0000 19411.7648 -2182.3424 609237.9502 19411.7648 -2182.3424 LINE MINIMIZER BRACKET: DX 1.78633e-05 0.00016077 DU -0.0194312 0.280624 DUDX -21.8522 266.422 2860.25 PRESSURE: 1817 19305.3 -7.10914 -16.0449 24.4781 19421.7 40.2012 0.0111929 29.186 19508.3 GPRESSURE: 1817 -1997.29 2.89155 -11.5345 43.9677 -2231.54 33.2128 16.7756 57.2512 -2318.18 ENERGY: 1817 157.2409 510.4890 1586.5582 16.6328 -256830.7120 25837.3621 50.0822 0.0000 0.0000 -228672.3470 0.0000 -228672.3470 -228672.3470 0.0000 19411.7634 -2182.3361 609237.9502 19411.7634 -2182.3361 LINE MINIMIZER BRACKET: DX 1.78633e-06 0.00016077 DU -0.0333454 0.280624 DUDX 237.622 266.422 2860.25 PRESSURE: 1818 19305.3 -7.10532 -16.0436 24.481 19421.7 40.2074 0.0115733 29.1904 19508.3 GPRESSURE: 1818 -1997.3 2.89777 -11.5344 43.9681 -2231.55 33.2249 16.7751 57.2555 -2318.18 ENERGY: 1818 157.2509 510.4965 1586.5583 16.6332 -256830.7752 25837.3738 50.0822 0.0000 0.0000 -228672.3803 0.0000 -228672.3803 -228672.3803 0.0000 19411.7649 -2182.3423 609237.9502 19411.7649 -2182.3423 LINE MINIMIZER REDUCING GRADIENT FROM 22124.3 TO 22.1243 PRESSURE: 1819 19318.8 -2.46477 -20.8279 28.0264 19421 27.8789 -4.99392 16.8036 19501 GPRESSURE: 1819 -1982.91 13.2687 -20.478 47.7491 -2236.28 18.5083 11.5061 47.3089 -2324.1 ENERGY: 1819 172.7494 516.4269 1587.2270 19.6832 -256881.0644 25864.7092 50.1236 0.0000 0.0000 -228670.1449 0.0000 -228670.1449 -228670.1449 0.0000 19413.5980 -2181.0980 609237.9502 19413.5980 -2181.0980 LINE MINIMIZER BRACKET: DX 0 0.0027884 DU 0 2.23544 DUDX -22124.3 -22124.3 23735 PRESSURE: 1820 19312.1 -4.83623 -18.6015 26.2235 19421.8 34.4276 -2.65264 23.3819 19505.2 GPRESSURE: 1820 -1989.01 7.05199 -15.0102 47.55 -2232.29 28.0341 15.5852 54.8785 -2318.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 156.9229 509.0150 1586.5292 17.4527 -256856.4849 25849.1822 50.0830 0.0000 0.0000 -228687.2999 0.0000 -228687.2999 -228687.2999 0.0000 19413.0396 -2179.9681 609237.9502 19413.0396 -2179.9681 LINE MINIMIZER BRACKET: DX 0.00134545 0.00144295 DU -14.9196 17.155 DUDX -22124.3 -11.0696 23735 LINE MINIMIZER REDUCING GRADIENT FROM 24391.2 TO 24.3912 PRESSURE: 1821 19320 -0.21442 -24.9844 30.1748 19405.7 40.8775 -9.62079 29.8671 19496.5 GPRESSURE: 1821 -1985.39 12.4853 -26.1085 52.9255 -2241.23 34.6569 7.0256 64.7881 -2324.83 ENERGY: 1821 174.1666 511.7683 1585.9845 18.6575 -256902.8394 25877.3426 50.0793 0.0000 0.0000 -228684.8406 0.0000 -228684.8406 -228684.8406 0.0000 19407.4126 -2183.8181 609237.9502 19407.4126 -2183.8181 LINE MINIMIZER BRACKET: DX 0 0.00239307 DU 0 2.45929 DUDX -24391.2 -24391.2 26509.7 PRESSURE: 1822 19316.3 -2.51628 -21.6204 28.2214 19414.8 37.4591 -5.95309 26.4309 19501.3 GPRESSURE: 1822 -1986.88 9.67792 -20.2178 50.166 -2235.78 31.1876 11.5721 59.6152 -2321.3 ENERGY: 1822 156.6678 506.4840 1586.0952 17.7495 -256879.9676 25861.6141 50.0663 0.0000 0.0000 -228701.2906 0.0000 -228701.2906 -228701.2906 0.0000 19410.8152 -2181.3196 609237.9502 19410.8152 -2181.3196 LINE MINIMIZER BRACKET: DX 0.00114816 0.00124491 DU -13.9907 16.45 DUDX -24391.2 -18.8857 26509.7 LINE MINIMIZER REDUCING GRADIENT FROM 23855.7 TO 23.8557 PRESSURE: 1823 19320.2 -0.419854 -11.874 30.278 19419.8 37.5456 2.86459 26.5022 19504.5 GPRESSURE: 1823 -1987.99 10.1435 -8.17595 47.327 -2221.8 29.1656 21.9936 58.1819 -2316 ENERGY: 1823 166.9779 513.7815 1585.2559 18.4429 -256926.9657 25887.2577 50.0726 0.0000 0.0000 -228705.1771 0.0000 -228705.1771 -228705.1771 0.0000 19414.8266 -2175.2654 609237.9502 19414.8266 -2175.2654 PRESSURE: 1824 19322.3 1.86296 -1.39182 32.5226 19419.8 37.2738 12.4223 26.215 19504.2 GPRESSURE: 1824 -1990.85 10.6458 3.96061 44.602 -2213.81 27.0722 32.5583 56.3472 -2314.77 ENERGY: 1824 228.7935 548.6992 1586.7855 24.0928 -256964.8441 25919.7043 50.2115 0.0000 0.0000 -228606.5574 0.0000 -228606.5574 -228606.5574 0.0000 19415.4164 -2173.1425 609237.9502 19415.4164 -2173.1425 LINE MINIMIZER BRACKET: DX 0.00230145 0.00230145 DU -3.88645 98.6197 DUDX -23855.7 20599.3 65208.8 PRESSURE: 1825 19318.6 -1.42476 -16.4822 29.292 19418.1 37.5316 -1.31191 26.4943 19503.5 GPRESSURE: 1825 -1987.23 9.91755 -13.77 48.617 -2227.52 30.1017 17.1489 58.8784 -2317.96 ENERGY: 1825 155.8335 506.9564 1585.3234 17.5252 -256906.3255 25874.5725 50.0532 0.0000 0.0000 -228716.0613 0.0000 -228716.0613 -228716.0613 0.0000 19413.4039 -2177.5718 609237.9502 19413.4039 -2177.5718 LINE MINIMIZER BRACKET: DX 0.00123791 0.00106354 DU -14.7707 10.8843 DUDX -23855.7 8.8163 20599.3 LINE MINIMIZER REDUCING GRADIENT FROM 23374 TO 23.374 PRESSURE: 1826 19330.4 -8.67042 -11.418 22.5665 19418.5 36.8518 2.91724 25.7158 19515.5 GPRESSURE: 1826 -1979.13 2.45342 -6.42854 31.1603 -2236.9 26.7335 20.6993 58.4718 -2312.99 ENERGY: 1826 167.4637 513.9840 1584.6809 18.0337 -256958.4044 25898.5998 50.0887 0.0000 0.0000 -228725.5537 0.0000 -228725.5537 -228725.5537 0.0000 19421.4866 -2176.3401 609237.9502 19421.4866 -2176.3401 PRESSURE: 1827 19339.8 -15.8885 -6.60729 15.8683 19416.2 36.1056 6.89667 24.8718 19524.3 GPRESSURE: 1827 -1973.53 -5.16469 0.511775 13.6144 -2249.52 22.9368 23.7231 57.4392 -2311.45 ENERGY: 1827 220.7586 546.3408 1585.4934 21.3039 -257002.5437 25928.5819 50.2301 0.0000 0.0000 -228649.8350 0.0000 -228649.8350 -228649.8350 0.0000 19426.7651 -2178.1625 609237.9502 19426.7651 -2178.1625 LINE MINIMIZER BRACKET: DX 0.00222675 0.00222675 DU -9.49234 75.7187 DUDX -23374 14834.2 52991.6 PRESSURE: 1828 19326.1 -5.85987 -13.3531 25.1748 19418.7 37.1192 1.30821 26.022 19511.2 GPRESSURE: 1828 -1981.97 5.36655 -9.23973 37.9616 -2232.86 28.0891 19.3812 58.6892 -2314.52 ENERGY: 1828 158.0053 508.2213 1584.7566 17.5127 -256939.1603 25888.5620 50.0623 0.0000 0.0000 -228732.0401 0.0000 -228732.0401 -228732.0401 0.0000 19418.6694 -2176.4511 609237.9502 19418.6694 -2176.4511 LINE MINIMIZER BRACKET: DX 0.0013619 0.000864844 DU -15.9788 6.48644 DUDX -23374 -16.5828 14834.2 LINE MINIMIZER REDUCING GRADIENT FROM 24440 TO 24.44 PRESSURE: 1829 19352.3 5.21625 -18.4403 36.7643 19449.6 46.7742 -4.42634 35.5823 19524.4 GPRESSURE: 1829 -1962.69 18.003 -15.3807 48.7556 -2213.63 38.9363 7.10895 67.5583 -2319.62 ENERGY: 1829 167.8248 516.5121 1583.9596 17.2599 -256988.1001 25909.8862 50.0669 0.0000 0.0000 -228742.5906 0.0000 -228742.5906 -228742.5906 0.0000 19442.0822 -2165.3139 609237.9502 19442.0822 -2165.3139 PRESSURE: 1830 19376.9 16.4513 -23.1112 48.5143 19477.6 56.4453 -9.7407 45.1563 19534.8 GPRESSURE: 1830 -1944.98 30.7883 -21.3691 59.649 -2197.39 50.0816 -5.04652 76.5493 -2327.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 216.3576 547.8079 1584.6369 19.6916 -257029.5165 25937.0961 50.1703 0.0000 0.0000 -228673.7563 0.0000 -228673.7563 -228673.7563 0.0000 19463.0848 -2156.6446 609237.9502 19463.0848 -2156.6446 LINE MINIMIZER BRACKET: DX 0.00205408 0.00205408 DU -10.5505 68.8343 DUDX -24440 14092.2 52574.8 PRESSURE: 1831 19342.9 1.14688 -16.6164 32.5092 19438.6 43.234 -2.36552 32.077 19519.9 GPRESSURE: 1831 -1969.58 13.3561 -13.139 44.7976 -2220.28 34.9229 11.6017 64.2991 -2317.39 ENERGY: 1831 159.7145 510.7896 1584.0887 17.0429 -256970.9653 25901.4016 50.0538 0.0000 0.0000 -228747.8743 0.0000 -228747.8743 -228747.8743 0.0000 19433.7986 -2169.0813 609237.9502 19433.7986 -2169.0813 LINE MINIMIZER BRACKET: DX 0.00130139 0.000752698 DU -15.8342 5.28369 DUDX -24440 -31.5875 14092.2 PRESSURE: 1832 19343.8 1.55105 -16.7893 32.9283 19439.7 43.5946 -2.56256 32.433 19520.4 GPRESSURE: 1832 -1968.89 13.8195 -13.3525 45.1871 -2219.61 35.3276 11.1637 64.6279 -2317.61 ENERGY: 1832 160.2909 511.2215 1584.0671 17.0484 -256972.7834 25902.2120 50.0545 0.0000 0.0000 -228747.8889 0.0000 -228747.8889 -228747.8889 0.0000 19434.6279 -2168.7025 609237.9502 19434.6279 -2168.7025 LINE MINIMIZER BRACKET: DX 7.52698e-05 0.000677428 DU -0.0146338 5.29832 DUDX -31.5875 1380.21 14092.2 PRESSURE: 1833 19343.4 1.37942 -16.7265 32.7503 19439.2 43.444 -2.48816 32.2847 19520.2 GPRESSURE: 1833 -1969.19 13.6205 -13.2703 45.0198 -2219.9 35.1561 11.3425 64.4891 -2317.52 ENERGY: 1833 160.0319 511.0284 1584.0763 17.0456 -256971.9750 25901.8550 50.0542 0.0000 0.0000 -228747.8837 0.0000 -228747.8837 -228747.8837 0.0000 19434.2656 -2168.8678 609237.9502 19434.2656 -2168.8678 LINE MINIMIZER BRACKET: DX 3.29881e-05 0.000677428 DU -0.00524844 5.29832 DUDX 761.456 1380.21 14092.2 PRESSURE: 1834 19343.8 1.55107 -16.7892 32.9283 19439.7 43.5946 -2.56263 32.4329 19520.4 GPRESSURE: 1834 -1968.89 13.8195 -13.3523 45.1871 -2219.61 35.3276 11.1636 64.6279 -2317.61 ENERGY: 1834 160.2909 511.2215 1584.0671 17.0484 -256972.7831 25902.2121 50.0545 0.0000 0.0000 -228747.8886 0.0000 -228747.8886 -228747.8886 0.0000 19434.6280 -2168.7023 609237.9502 19434.6280 -2168.7023 LINE MINIMIZER REDUCING GRADIENT FROM 26067.4 TO 26.0674 PRESSURE: 1835 19356 -5.51979 -16.2796 25.8626 19446.4 38.4018 -2.63857 27.1989 19542.7 GPRESSURE: 1835 -1958.34 6.18507 -7.44204 35.6792 -2224.09 22.4678 14.0721 46.8561 -2300.44 ENERGY: 1835 162.7852 517.2912 1583.6591 17.5409 -257016.9981 25924.6441 50.0396 0.0000 0.0000 -228761.0381 0.0000 -228761.0381 -228761.0381 0.0000 19448.3476 -2160.9578 609237.9502 19448.3476 -2160.9578 PRESSURE: 1836 19366.9 -12.1438 -15.7685 19.2412 19451.8 33.3097 -2.71235 22.0636 19563.3 GPRESSURE: 1836 -1948.92 -0.596977 -1.8637 27.0383 -2230.37 9.77141 16.5944 29.2444 -2284.87 ENERGY: 1836 197.7779 540.6600 1584.7795 20.5873 -257053.8801 25952.6619 50.1014 0.0000 0.0000 -228707.3120 0.0000 -228707.3120 -228707.3120 0.0000 19460.6875 -2154.7171 609237.9502 19460.6875 -2154.7171 LINE MINIMIZER BRACKET: DX 0.00178321 0.00178321 DU -13.1494 53.7261 DUDX -26067.4 11290.8 48944.3 PRESSURE: 1837 19352.4 -3.42748 -16.4465 27.9528 19444.5 39.9622 -2.62618 28.7716 19536.1 GPRESSURE: 1837 -1961.42 8.40466 -9.20919 38.4696 -2222.53 26.3526 13.2182 52.225 -2305.45 ENERGY: 1837 158.6070 513.6273 1583.6147 17.1219 -257004.4260 25917.2772 50.0360 0.0000 0.0000 -228764.1418 0.0000 -228764.1418 -228764.1418 0.0000 19444.3449 -2163.1365 609237.9502 19444.3449 -2163.1365 LINE MINIMIZER BRACKET: DX 0.00124386 0.000539353 DU -16.2532 3.10378 DUDX -26067.4 -51.9047 11290.8 PRESSURE: 1838 19352.8 -3.63069 -16.4314 27.7505 19444.7 39.8044 -2.63092 28.6137 19536.8 GPRESSURE: 1838 -1961.1 8.18594 -9.03355 38.1962 -2222.68 25.9629 13.3031 51.6847 -2304.92 ENERGY: 1838 158.8910 513.9219 1583.6127 17.1532 -257005.6498 25917.9953 50.0361 0.0000 0.0000 -228764.0396 0.0000 -228764.0396 -228764.0396 0.0000 19444.7644 -2162.8979 609237.9502 19444.7644 -2162.8979 LINE MINIMIZER BRACKET: DX 0.00124386 5.39353e-05 DU -16.2532 0.10222 DUDX -26067.4 -51.9047 1080.15 PRESSURE: 1839 19352.5 -3.44851 -16.4444 27.932 19444.5 39.9398 -2.62673 28.748 19536.2 GPRESSURE: 1839 -1961.37 8.38168 -9.19094 38.4424 -2222.54 26.3038 13.2248 52.1607 -2305.38 ENERGY: 1839 158.6341 513.6561 1583.6145 17.1249 -257004.5078 25917.3578 50.0360 0.0000 0.0000 -228764.0845 0.0000 -228764.0845 -228764.0845 0.0000 19444.4001 -2163.0993 609237.9502 19444.4001 -2163.0993 LINE MINIMIZER BRACKET: DX 0.00124386 5.39353e-06 DU -16.2532 0.0573471 DUDX -26067.4 -51.9047 61.153 PRESSURE: 1840 19352.4 -3.42834 -16.4468 27.9529 19444.5 39.9607 -2.62791 28.7696 19536.1 GPRESSURE: 1840 -1961.7 4.67208 -10.6126 36.8789 -2215.01 27.1142 13.2942 56.1288 -2306.63 TIMING: 1840 CPU: 5.93448, 0.0031614/step Wall: 5.93448, 0.0031614/step, 0.000140507 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 158.6097 513.6302 1583.6147 17.1222 -257004.4337 25917.2872 50.0360 0.0000 0.0000 -228764.1337 0.0000 -228764.1337 -228764.1337 0.0000 19444.3525 -2161.1147 609237.9502 19444.3525 -2161.1147 LINE MINIMIZER BRACKET: DX 0.00124386 5.39353e-07 DU -16.2532 0.0081 DUDX -26067.4 -51.9047 -40.6738 PRESSURE: 1841 19352.4 -3.42734 -16.4449 27.9527 19444.5 39.9626 -2.62654 28.7713 19536.1 GPRESSURE: 1841 -1961.71 4.6735 -10.6109 36.8776 -2215.01 27.1185 13.2971 56.1339 -2306.64 ENERGY: 1841 158.6070 513.6273 1583.6147 17.1219 -257004.4265 25917.2777 50.0360 0.0000 0.0000 -228764.1418 0.0000 -228764.1418 -228764.1418 0.0000 19444.3457 -2161.1186 609237.9502 19444.3457 -2161.1186 LINE MINIMIZER REDUCING GRADIENT FROM 25108.6 TO 25.1086 PRESSURE: 1842 19358.2 4.57602 -19.9513 35.5567 19450.6 52.1551 -6.46383 40.871 19531.5 GPRESSURE: 1842 -1953.91 14.1181 -8.61175 43.7949 -2209.73 42.5677 12.1731 64.3719 -2313.06 ENERGY: 1842 161.4737 517.7669 1583.7225 17.0897 -257045.6994 25941.2316 50.0205 0.0000 0.0000 -228774.3943 0.0000 -228774.3943 -228774.3943 0.0000 19446.7594 -2158.8976 609237.9502 19446.7594 -2158.8976 PRESSURE: 1843 19361.7 13.3413 -23.0395 43.9239 19454 64.0873 -9.88249 52.7085 19524.8 GPRESSURE: 1843 -1948.13 24.2925 -6.35573 51.3568 -2208 58.0317 11.2149 72.5102 -2321.9 ENERGY: 1843 203.4623 545.0883 1584.8803 18.8701 -257079.4439 25970.6428 50.1066 0.0000 0.0000 -228706.3935 0.0000 -228706.3935 -228706.3935 0.0000 19446.8166 -2159.3440 609237.9502 19446.8166 -2159.3440 LINE MINIMIZER BRACKET: DX 0.00196195 0.00196195 DU -10.2525 68.0008 DUDX -25108.6 14668.8 54834.4 PRESSURE: 1844 19356.3 1.53347 -18.7085 32.6624 19448.7 47.6813 -5.0984 36.4309 19533.5 GPRESSURE: 1844 -1956.54 10.5475 -9.38725 41.1726 -2211.24 36.8655 12.5628 61.3434 -2310.4 ENERGY: 1844 155.8665 513.5351 1583.5561 16.8906 -257031.3108 25931.7889 50.0144 0.0000 0.0000 -228779.6592 0.0000 -228779.6592 -228779.6592 0.0000 19446.1586 -2159.3961 609237.9502 19446.1586 -2159.3961 LINE MINIMIZER BRACKET: DX 0.00123865 0.000723305 DU -15.5173 5.26484 DUDX -25108.6 -50.1196 14668.8 PRESSURE: 1845 19356.5 1.83611 -18.8251 32.9481 19448.9 48.1259 -5.22762 36.8723 19533.3 GPRESSURE: 1845 -1956.29 10.9039 -9.30052 41.43 -2211.07 37.4343 12.5328 61.6394 -2310.65 ENERGY: 1845 156.1880 513.8156 1583.5662 16.8994 -257032.8273 25932.6973 50.0144 0.0000 0.0000 -228779.6464 0.0000 -228779.6464 -228779.6464 0.0000 19446.2277 -2159.3359 609237.9502 19446.2277 -2159.3359 LINE MINIMIZER BRACKET: DX 0.00123865 7.23305e-05 DU -15.5173 0.0127248 DUDX -25108.6 -50.1196 1418.52 PRESSURE: 1846 19356.3 1.56515 -18.7232 32.693 19448.7 47.7244 -5.11481 36.4737 19533.5 GPRESSURE: 1846 -1956.51 10.5854 -9.38161 41.199 -2211.22 36.9223 12.5563 61.3704 -2310.42 ENERGY: 1846 155.8995 513.5647 1583.5572 16.8914 -257031.4665 25931.8861 50.0144 0.0000 0.0000 -228779.6532 0.0000 -228779.6532 -228779.6532 0.0000 19446.1705 -2159.3857 609237.9502 19446.1705 -2159.3857 LINE MINIMIZER BRACKET: DX 0.00123865 8.01867e-06 DU -15.5173 0.0059283 DUDX -25108.6 -50.1196 112.755 PRESSURE: 1847 19356.3 1.54016 -18.7052 32.669 19448.7 47.6823 -5.09565 36.4325 19533.5 GPRESSURE: 1847 -1956.55 10.5553 -9.38266 41.1802 -2211.24 36.8684 12.5684 61.3447 -2310.42 ENERGY: 1847 155.8697 513.5381 1583.5563 16.8907 -257031.3443 25931.7972 50.0144 0.0000 0.0000 -228779.6780 0.0000 -228779.6780 -228779.6780 0.0000 19446.1545 -2159.4005 609237.9502 19446.1545 -2159.4005 LINE MINIMIZER BRACKET: DX 8.01867e-07 7.2168e-06 DU -0.0188076 0.0247359 DUDX -50.1196 -33.8588 112.755 PRESSURE: 1848 19356.3 1.54427 -18.7096 32.6725 19448.7 47.6824 -5.10075 36.4328 19533.5 GPRESSURE: 1848 -1956.56 10.5589 -9.38256 41.1827 -2211.24 36.8689 12.5637 61.3426 -2310.42 ENERGY: 1848 155.8727 513.5407 1583.5563 16.8907 -257031.3902 25931.8014 50.0144 0.0000 0.0000 -228779.7140 0.0000 -228779.7140 -228779.7140 0.0000 19446.1465 -2159.4092 609237.9502 19446.1465 -2159.4092 LINE MINIMIZER BRACKET: DX 7.2168e-07 6.49512e-06 DU -0.0359878 0.0607237 DUDX -33.8588 -19.3096 112.755 LINE MINIMIZER REDUCING GRADIENT FROM 24483.9 TO 24.4839 PRESSURE: 1849 19358.1 -5.47055 -22.8915 25.2885 19447 56.806 -9.23312 45.4657 19536.3 GPRESSURE: 1849 -1958.23 2.05008 -11.7166 32.745 -2209.82 49.3084 6.11719 73.0863 -2310.65 ENERGY: 1849 164.0624 514.9663 1584.7341 18.1701 -257075.9572 25955.3472 50.0070 0.0000 0.0000 -228788.6702 0.0000 -228788.6702 -228788.6702 0.0000 19447.1190 -2159.5671 609237.9502 19447.1190 -2159.5671 PRESSURE: 1850 19357 -11.3486 -26.2974 19.0427 19443.9 65.5553 -12.5897 54.1255 19535.3 GPRESSURE: 1850 -1963.02 -5.62545 -13.4697 25.1989 -2211.28 61.655 -0.0669204 84.7727 -2314.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 210.6939 540.0926 1588.1398 23.7492 -257112.3086 25984.3911 50.1106 0.0000 0.0000 -228715.1314 0.0000 -228715.1314 -228715.1314 0.0000 19445.4055 -2163.0202 609237.9502 19445.4055 -2163.0202 LINE MINIMIZER BRACKET: DX 0.00204378 0.00204378 DU -8.95621 73.5388 DUDX -24483.9 15796.6 56320.8 PRESSURE: 1851 19357.7 -2.85542 -21.3447 28.0481 19447.9 53.2741 -7.7053 41.9698 19535.7 GPRESSURE: 1851 -1957.17 5.2835 -10.8785 35.9519 -2209.97 44.451 8.62056 68.488 -2310.07 ENERGY: 1851 156.2863 511.5808 1583.9816 17.1568 -257059.4272 25945.5080 49.9967 0.0000 0.0000 -228794.9169 0.0000 -228794.9169 -228794.9169 0.0000 19447.0950 -2159.0694 609237.9502 19447.0950 -2159.0694 LINE MINIMIZER BRACKET: DX 0.00124381 0.00079997 DU -15.203 6.24674 DUDX -24483.9 -36.3072 15796.6 PRESSURE: 1852 19357.8 -3.12021 -21.5063 27.7681 19447.8 53.6178 -7.86421 42.3106 19535.8 GPRESSURE: 1852 -1957.25 4.96343 -10.9645 35.6284 -2209.94 44.9265 8.36632 68.936 -2310.1 ENERGY: 1852 156.7989 511.7545 1584.0404 17.2284 -257061.1401 25946.4528 49.9969 0.0000 0.0000 -228794.8682 0.0000 -228794.8682 -228794.8682 0.0000 19447.1163 -2159.0961 609237.9502 19447.1163 -2159.0961 LINE MINIMIZER BRACKET: DX 0.00124381 7.9997e-05 DU -15.203 0.0487014 DUDX -24483.9 -36.3072 1542.95 PRESSURE: 1853 19357.8 -2.88295 -21.3618 28.0197 19447.9 53.3024 -7.72186 41.9985 19535.7 GPRESSURE: 1853 -1957.18 5.25097 -10.8896 35.9188 -2209.96 44.4963 8.59262 68.5276 -2310.07 ENERGY: 1853 156.3349 511.5966 1583.9873 17.1637 -257059.5947 25945.6022 49.9967 0.0000 0.0000 -228794.9133 0.0000 -228794.9133 -228794.9133 0.0000 19447.0999 -2159.0697 609237.9502 19447.0999 -2159.0697 LINE MINIMIZER BRACKET: DX 0.00124381 7.9997e-06 DU -15.203 0.00358486 DUDX -24483.9 -36.3072 121.622 PRESSURE: 1854 19357.8 -2.85434 -21.3448 28.0492 19447.9 53.2793 -7.70516 41.974 19535.7 GPRESSURE: 1854 -1957.16 5.28463 -10.8775 35.9528 -2209.97 44.4587 8.61584 68.4926 -2310.07 ENERGY: 1854 156.2912 511.5824 1583.9822 17.1575 -257059.4466 25945.5186 49.9967 0.0000 0.0000 -228794.9181 0.0000 -228794.9181 -228794.9181 0.0000 19447.0964 -2159.0687 609237.9502 19447.0964 -2159.0687 LINE MINIMIZER BRACKET: DX 7.9997e-07 7.19973e-06 DU -0.00115208 0.00473693 DUDX -36.3072 -20.4916 121.622 LINE MINIMIZER REDUCING GRADIENT FROM 24159.5 TO 24.1595 PRESSURE: 1855 19375.5 -4.2975 -8.85296 26.0148 19466.8 51.1845 4.89312 39.7848 19547.1 GPRESSURE: 1855 -1942.7 -0.184257 -0.5765 33.3934 -2187.23 38.3072 19.7513 61.7816 -2301.04 ENERGY: 1855 168.7456 512.7280 1584.8760 18.3745 -257108.4239 25969.4173 50.0096 0.0000 0.0000 -228804.2728 0.0000 -228804.2728 -228804.2728 0.0000 19463.1531 -2143.6595 609237.9502 19463.1531 -2143.6595 PRESSURE: 1856 19390.1 -4.53616 3.61933 25.1861 19483.5 49.4134 17.4721 37.9173 19555.9 GPRESSURE: 1856 -1931.28 -4.14358 9.63925 32.5132 -2167.41 32.3465 30.5202 55.3708 -2294.11 ENERGY: 1856 224.2134 538.7134 1586.8308 21.4971 -257148.2280 25999.1997 50.1270 0.0000 0.0000 -228727.6468 0.0000 -228727.6468 -228727.6468 0.0000 19476.5157 -2130.9320 609237.9502 19476.5157 -2130.9320 LINE MINIMIZER BRACKET: DX 0.00215467 0.00215467 DU -9.35471 76.626 DUDX -24159.5 15547.4 55620.9 PRESSURE: 1857 19369 -3.87566 -13.7386 26.6683 19459.7 51.9703 -0.0345477 40.6077 19542.9 GPRESSURE: 1857 -1947.98 1.77329 -4.59924 34.2007 -2195.76 40.6913 15.449 64.3731 -2304.31 ENERGY: 1857 158.7540 509.3204 1584.3985 17.6698 -257090.3977 25959.4171 49.9921 0.0000 0.0000 -228810.8458 0.0000 -228810.8458 -228810.8458 0.0000 19457.2007 -2149.3503 609237.9502 19457.2007 -2149.3503 LINE MINIMIZER BRACKET: DX 0.00131251 0.000842163 DU -15.9277 6.57301 DUDX -24159.5 -24.3117 15547.4 PRESSURE: 1858 19369.7 -3.92582 -13.2528 26.5941 19460.4 51.8948 0.455197 40.5271 19543.4 GPRESSURE: 1858 -1947.43 1.57112 -4.19902 34.1087 -2194.87 40.4549 15.8767 64.1127 -2303.95 ENERGY: 1858 159.4571 509.4897 1584.4388 17.7271 -257092.1980 25960.3803 49.9931 0.0000 0.0000 -228810.7118 0.0000 -228810.7118 -228810.7118 0.0000 19457.8264 -2148.7511 609237.9502 19457.8264 -2148.7511 LINE MINIMIZER BRACKET: DX 0.00131251 8.42163e-05 DU -15.9277 0.133937 DUDX -24159.5 -24.3117 1529.5 PRESSURE: 1859 19369 -3.8788 -13.6931 26.6621 19459.8 51.9661 0.0116259 40.6013 19543 GPRESSURE: 1859 -1947.93 1.75783 -4.56237 34.1927 -2195.68 40.6712 15.486 64.3494 -2304.26 ENERGY: 1859 158.8213 509.3356 1584.4025 17.6754 -257090.5832 25959.5078 49.9922 0.0000 0.0000 -228810.8484 0.0000 -228810.8484 -228810.8484 0.0000 19457.2604 -2149.2929 609237.9502 19457.2604 -2149.2929 LINE MINIMIZER BRACKET: DX 8.42163e-06 7.57947e-05 DU -0.00258912 0.136527 DUDX -24.3117 131.214 1529.5 PRESSURE: 1860 19369 -3.87279 -13.7067 26.6679 19459.7 51.9628 -0.00235306 40.6005 19543 GPRESSURE: 1860 -1951.61 0.259352 -4.63085 31.1002 -2199.59 41.2858 16.511 62.6168 -2308.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 158.8112 509.3333 1584.4019 17.6745 -257090.5645 25959.4934 49.9922 0.0000 0.0000 -228810.8580 0.0000 -228810.8580 -228810.8580 0.0000 19457.2483 -2153.1769 609237.9502 19457.2483 -2153.1769 LINE MINIMIZER BRACKET: DX 7.16204e-06 1.25959e-06 DU -0.0122404 0.00965132 DUDX -24.3117 107.813 131.214 PRESSURE: 1861 19369 -3.87617 -13.7113 26.6653 19459.7 51.9662 -0.00778119 40.602 19543 GPRESSURE: 1861 -1951.6 0.255677 -4.63245 31.0957 -2199.58 41.2901 16.5057 62.6193 -2308.33 ENERGY: 1861 158.8055 509.3320 1584.4015 17.6741 -257090.4983 25959.4905 49.9922 0.0000 0.0000 -228810.8025 0.0000 -228810.8025 -228810.8025 0.0000 19457.2551 -2153.1694 609237.9502 19457.2551 -2153.1694 LINE MINIMIZER BRACKET: DX 7.16204e-07 1.25959e-06 DU -0.0555499 0.00965132 DUDX 94.7014 107.813 131.214 PRESSURE: 1862 19369 -3.87274 -13.7063 26.6678 19459.7 51.9626 -0.00224907 40.6002 19543 GPRESSURE: 1862 -1951.61 0.259404 -4.63042 31.1001 -2199.59 41.2856 16.5112 62.6166 -2308.33 ENERGY: 1862 158.8112 509.3333 1584.4019 17.6745 -257090.5654 25959.4932 49.9922 0.0000 0.0000 -228810.8590 0.0000 -228810.8590 -228810.8590 0.0000 19457.2482 -2153.1770 609237.9502 19457.2482 -2153.1770 LINE MINIMIZER REDUCING GRADIENT FROM 26239.4 TO 26.2394 PRESSURE: 1863 19377.9 6.98621 -13.7624 36.4465 19456.7 51.2603 -0.210387 39.6577 19568.9 GPRESSURE: 1863 -1954.99 10.2405 -7.16632 47.3671 -2215.88 43.2843 6.3645 59.1823 -2290.05 ENERGY: 1863 168.5200 516.0304 1584.3871 17.7384 -257143.8139 25987.2928 50.0540 0.0000 0.0000 -228819.7913 0.0000 -228819.7913 -228819.7913 0.0000 19467.8172 -2153.6400 609237.9502 19467.8172 -2153.6400 PRESSURE: 1864 19384.8 18.7562 -13.4237 47.134 19451.2 50.6154 -0.022797 38.7706 19592.6 GPRESSURE: 1864 -1959.86 20.7182 -9.80049 64.065 -2235.29 45.2265 -3.95559 55.6049 -2274.01 ENERGY: 1864 221.4360 549.5830 1586.2680 20.7656 -257186.4046 26022.4689 50.2281 0.0000 0.0000 -228735.6549 0.0000 -228735.6549 -228735.6549 0.0000 19476.1832 -2156.3858 609237.9502 19476.1832 -2156.3858 LINE MINIMIZER BRACKET: DX 0.00210024 0.00210024 DU -8.93233 84.1363 DUDX -26239.4 17767.8 62278 PRESSURE: 1865 19374.5 2.50648 -13.7815 32.4019 19458.3 51.5168 -0.168014 40.0105 19558.7 GPRESSURE: 1865 -1953.4 6.16517 -6.12553 40.7613 -2208.88 42.4638 10.504 60.5738 -2297.12 ENERGY: 1865 159.4030 510.0936 1584.1549 17.3577 -257123.6026 25975.2511 50.0155 0.0000 0.0000 -228827.3268 0.0000 -228827.3268 -228827.3268 0.0000 19463.8489 -2153.1349 609237.9502 19463.8489 -2153.1349 LINE MINIMIZER BRACKET: DX 0.00125293 0.000847304 DU -16.4679 7.53553 DUDX -26239.4 -60.3816 17767.8 PRESSURE: 1866 19374.9 2.95109 -13.7823 32.8029 19458.1 51.4891 -0.174756 39.9733 19559.8 GPRESSURE: 1866 -1953.54 6.57364 -6.23 41.4229 -2209.56 42.5439 10.0921 60.4297 -2296.4 ENERGY: 1866 159.9980 510.4897 1584.1637 17.3741 -257125.6793 25976.3996 50.0186 0.0000 0.0000 -228827.2358 0.0000 -228827.2358 -228827.2358 0.0000 19464.2649 -2153.1635 609237.9502 19464.2649 -2153.1635 LINE MINIMIZER BRACKET: DX 0.00125293 8.47304e-05 DU -16.4679 0.091054 DUDX -26239.4 -60.3816 1717.69 PRESSURE: 1867 19374.6 2.54997 -13.7882 32.4411 19458.2 51.5058 -0.174572 39.9981 19558.8 GPRESSURE: 1867 -1953.42 6.20371 -6.14421 40.8289 -2208.95 42.4634 10.4548 60.549 -2297.06 ENERGY: 1867 159.4594 510.1312 1584.1556 17.3591 -257123.8197 25975.3607 50.0158 0.0000 0.0000 -228827.3379 0.0000 -228827.3379 -228827.3379 0.0000 19463.8838 -2153.1447 609237.9502 19463.8838 -2153.1447 LINE MINIMIZER BRACKET: DX 8.47304e-06 7.62573e-05 DU -0.0110641 0.102118 DUDX -60.3816 117.365 1717.69 PRESSURE: 1868 19374.6 2.54316 -13.7895 32.4355 19458.2 51.5069 -0.175684 39.9996 19558.8 GPRESSURE: 1868 -1953.42 6.19767 -6.14258 40.8182 -2208.94 42.4646 10.4583 60.5526 -2297.05 ENERGY: 1868 159.4537 510.1274 1584.1555 17.3589 -257123.7801 25975.3534 50.0158 0.0000 0.0000 -228827.3153 0.0000 -228827.3153 -228827.3153 0.0000 19463.8855 -2153.1377 609237.9502 19463.8855 -2153.1377 LINE MINIMIZER BRACKET: DX 8.47304e-07 7.62573e-05 DU -0.0226072 0.102118 DUDX 99.4585 117.365 1717.69 PRESSURE: 1869 19374.6 2.54974 -13.7885 32.441 19458.2 51.5056 -0.174656 39.9982 19558.8 GPRESSURE: 1869 -1953.42 6.20349 -6.14443 40.8288 -2208.95 42.4633 10.4547 60.5491 -2297.06 ENERGY: 1869 159.4594 510.1312 1584.1556 17.3591 -257123.8196 25975.3607 50.0158 0.0000 0.0000 -228827.3378 0.0000 -228827.3378 -228827.3378 0.0000 19463.8837 -2153.1448 609237.9502 19463.8837 -2153.1448 LINE MINIMIZER REDUCING GRADIENT FROM 25020.2 TO 25.0202 PRESSURE: 1870 19390.2 -5.26334 -6.99841 23.3439 19486.4 51.7642 6.1088 39.8212 19580.3 GPRESSURE: 1870 -1944.73 -6.21951 8.29983 32.3685 -2185.31 39.9252 13.7569 62.0353 -2282.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 171.4917 517.9588 1584.7568 17.5544 -257174.1666 26004.1075 50.1408 0.0000 0.0000 -228828.1565 0.0000 -228828.1565 -228828.1565 0.0000 19485.6371 -2137.5399 609237.9502 19485.6371 -2137.5399 PRESSURE: 1871 19404 -12.3229 1.10477 14.9985 19512.2 50.4934 13.7046 38.1153 19597.1 GPRESSURE: 1871 -1937.67 -17.3698 23.7231 25.3397 -2165.47 36.1108 17.9322 62.2343 -2272.47 ENERGY: 1871 240.6228 558.8439 1587.4626 21.9183 -257211.5013 26042.2640 50.4118 0.0000 0.0000 -228709.9781 0.0000 -228709.9781 -228709.9781 0.0000 19504.4061 -2125.2028 609237.9502 19504.4061 -2125.2028 LINE MINIMIZER BRACKET: DX 0.00239442 0.00239442 DU -0.818729 118.178 DUDX -25020.2 24359 74237.5 PRESSURE: 1872 19382.8 -1.51619 -10.5307 27.7248 19472.9 51.812 2.82653 40.0836 19570.4 GPRESSURE: 1872 -1948.76 -0.260379 1.02777 36.3502 -2196.43 41.3323 12.0147 61.4582 -2289.11 ENERGY: 1872 158.3984 509.9583 1584.1919 16.9392 -257150.8894 25988.8419 50.0609 0.0000 0.0000 -228842.4989 0.0000 -228842.4989 -228842.4989 0.0000 19475.3312 -2144.7644 609237.9502 19475.3312 -2144.7644 LINE MINIMIZER BRACKET: DX 0.00121378 0.00118063 DU -15.1611 14.3424 DUDX -25020.2 -71.1916 24359 PRESSURE: 1873 19383.5 -1.89766 -10.1825 27.2796 19474.2 51.8159 3.14959 40.0668 19571.4 GPRESSURE: 1873 -1948.35 -0.865883 1.75321 35.9344 -2195.29 41.1988 12.1879 61.5217 -2288.42 ENERGY: 1873 159.0813 510.3942 1584.2249 16.9552 -257153.4369 25990.2638 50.0673 0.0000 0.0000 -228842.4503 0.0000 -228842.4503 -228842.4503 0.0000 19476.3786 -2144.0206 609237.9502 19476.3786 -2144.0206 LINE MINIMIZER BRACKET: DX 0.00121378 0.000118063 DU -15.1611 0.0485818 DUDX -25020.2 -71.1916 2364.32 PRESSURE: 1874 19382.8 -1.54315 -10.4952 27.6918 19473 51.7999 2.85915 40.0683 19570.5 GPRESSURE: 1874 -1948.72 -0.309022 1.09965 36.3177 -2196.32 41.308 12.0311 61.4528 -2289.04 ENERGY: 1874 158.4604 509.9982 1584.1949 16.9404 -257151.1643 25988.9820 50.0615 0.0000 0.0000 -228842.5268 0.0000 -228842.5268 -228842.5268 0.0000 19475.4309 -2144.6942 609237.9502 19475.4309 -2144.6942 LINE MINIMIZER BRACKET: DX 1.18063e-05 0.000106257 DU -0.0279166 0.0764984 DUDX -71.1916 172.278 2364.32 PRESSURE: 1875 19382.8 -1.54082 -10.4899 27.6951 19473 51.7964 2.86407 40.0654 19570.4 GPRESSURE: 1875 -1948.72 -0.305373 1.10274 36.3204 -2196.33 41.3022 12.0382 61.4462 -2289.06 ENERGY: 1875 158.4541 509.9942 1584.1946 16.9402 -257151.1479 25988.9666 50.0615 0.0000 0.0000 -228842.5366 0.0000 -228842.5366 -228842.5366 0.0000 19475.4181 -2144.7038 609237.9502 19475.4181 -2144.7038 LINE MINIMIZER BRACKET: DX 1.06257e-05 1.18063e-06 DU -0.037771 0.00985441 DUDX -71.1916 147.943 172.278 PRESSURE: 1876 19382.8 -1.54493 -10.4962 27.6908 19473 51.806 2.8578 40.0756 19570.4 GPRESSURE: 1876 -1948.74 -0.307208 1.09129 36.3135 -2196.34 41.3157 12.0322 61.4555 -2289.06 ENERGY: 1876 158.4485 509.9906 1584.1944 16.9401 -257151.1259 25988.9501 50.0614 0.0000 0.0000 -228842.5408 0.0000 -228842.5408 -228842.5408 0.0000 19475.4078 -2144.7121 609237.9502 19475.4078 -2144.7121 LINE MINIMIZER BRACKET: DX 9.56314e-06 1.06257e-06 DU -0.0418871 0.00411607 DUDX -71.1916 125.958 147.943 PRESSURE: 1877 19382.8 -1.53668 -10.5006 27.6992 19472.9 51.7997 2.85385 40.0674 19570.4 GPRESSURE: 1877 -1948.74 -0.2953 1.08471 36.3227 -2196.35 41.3091 12.0285 61.444 -2289.08 ENERGY: 1877 158.4435 509.9873 1584.1941 16.9400 -257151.1187 25988.9341 50.0614 0.0000 0.0000 -228842.5583 0.0000 -228842.5583 -228842.5583 0.0000 19475.3926 -2144.7245 609237.9502 19475.3926 -2144.7245 LINE MINIMIZER BRACKET: DX 8.60683e-06 9.56314e-07 DU -0.0593847 0.0174976 DUDX -71.1916 106.278 125.958 PRESSURE: 1878 19382.8 -1.53229 -10.4997 27.7043 19472.9 51.8018 2.85592 40.0695 19570.4 GPRESSURE: 1878 -1948.75 -0.290079 1.08255 36.3274 -2196.35 41.3131 12.0333 61.4482 -2289.08 ENERGY: 1878 158.4389 509.9844 1584.1939 16.9399 -257151.0899 25988.9252 50.0613 0.0000 0.0000 -228842.5463 0.0000 -228842.5463 -228842.5463 0.0000 19475.3889 -2144.7263 609237.9502 19475.3889 -2144.7263 LINE MINIMIZER BRACKET: DX 8.60683e-07 9.56314e-07 DU -0.0120088 0.0174976 DUDX 88.5818 106.278 125.958 PRESSURE: 1879 19382.8 -1.53677 -10.5003 27.6992 19472.9 51.7997 2.8538 40.0673 19570.4 GPRESSURE: 1879 -1948.74 -0.295394 1.08502 36.3228 -2196.35 41.3091 12.0285 61.4439 -2289.08 ENERGY: 1879 158.4435 509.9873 1584.1941 16.9400 -257151.1186 25988.9341 50.0614 0.0000 0.0000 -228842.5582 0.0000 -228842.5582 -228842.5582 0.0000 19475.3925 -2144.7247 609237.9502 19475.3925 -2144.7247 LINE MINIMIZER REDUCING GRADIENT FROM 23386.8 TO 23.3868 PRESSURE: 1880 19397.5 7.45005 -10.8132 35.8463 19485.1 48.0007 1.85595 35.8411 19580.2 GPRESSURE: 1880 -1932.48 6.35393 5.21789 44.5905 -2192.41 34.693 17.7696 56.171 -2286.59 TIMING: 1880 CPU: 6.05964, 0.00312893/step Wall: 6.05964, 0.00312893/step, 0.000104298 hours remaining, 213.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 168.7233 516.6335 1585.0950 17.6316 -257200.1091 26017.0896 50.1600 0.0000 0.0000 -228844.7761 0.0000 -228844.7761 -228844.7761 0.0000 19487.5819 -2137.1592 609237.9502 19487.5819 -2137.1592 PRESSURE: 1881 19407.6 17.2419 -10.7572 44.7996 19495.1 44.5117 1.22628 31.9217 19587.7 GPRESSURE: 1881 -1926.3 14.9142 10.5072 54.2714 -2189.82 28.432 23.5372 49.3395 -2291.99 ENERGY: 1881 231.9945 553.1926 1588.0262 22.0579 -257237.1131 26053.4504 50.3934 0.0000 0.0000 -228737.9981 0.0000 -228737.9981 -228737.9981 0.0000 19496.8232 -2136.0350 609237.9502 19496.8232 -2136.0350 LINE MINIMIZER BRACKET: DX 0.00241015 0.00241015 DU -2.21798 106.778 DUDX -23386.8 21544.2 67096.5 PRESSURE: 1882 19391 3.01935 -10.7005 31.818 19479.6 49.7835 2.29814 37.8303 19575.8 GPRESSURE: 1882 -1936.97 2.5881 2.66417 40.3012 -2194.73 37.8061 14.9831 59.4343 -2285.1 ENERGY: 1882 157.2182 509.6940 1584.3913 16.8350 -257178.1044 26002.6305 50.0958 0.0000 0.0000 -228857.2395 0.0000 -228857.2395 -228857.2395 0.0000 19482.1378 -2138.9359 609237.9502 19482.1378 -2138.9359 LINE MINIMIZER BRACKET: DX 0.00125444 0.00115571 DU -14.6814 12.4634 DUDX -23386.8 -101.867 21544.2 PRESSURE: 1883 19391.7 3.44907 -10.7095 32.2098 19480.1 49.5984 2.25617 37.6243 19576.2 GPRESSURE: 1883 -1936.47 2.95208 2.92287 40.7171 -2194.46 37.4865 15.2657 59.1075 -2285.24 ENERGY: 1883 157.8220 510.0756 1584.4394 16.8761 -257180.4328 26003.9817 50.1009 0.0000 0.0000 -228857.1371 0.0000 -228857.1371 -228857.1371 0.0000 19482.7092 -2138.7250 609237.9502 19482.7092 -2138.7250 LINE MINIMIZER BRACKET: DX 0.00125444 0.000115571 DU -14.6814 0.102391 DUDX -23386.8 -101.867 2054.27 PRESSURE: 1884 19391.1 3.06637 -10.7087 31.8621 19479.6 49.7666 2.28554 37.8111 19575.8 GPRESSURE: 1884 -1936.92 2.62963 2.68312 40.3473 -2194.7 37.7758 15.0007 59.4028 -2285.13 ENERGY: 1884 157.2731 509.7291 1584.3959 16.8388 -257178.3130 26002.7568 50.0963 0.0000 0.0000 -228857.2231 0.0000 -228857.2231 -228857.2231 0.0000 19482.1949 -2138.9160 609237.9502 19482.1949 -2138.9160 LINE MINIMIZER BRACKET: DX 0.00125444 1.15571e-05 DU -14.6814 0.016372 DUDX -23386.8 -101.867 113.603 PRESSURE: 1885 19391 3.01684 -10.6984 31.8152 19479.6 49.7776 2.29968 37.8247 19575.8 GPRESSURE: 1885 -1936.98 2.58771 2.67022 40.2975 -2194.74 37.7978 14.9862 59.4293 -2285.11 ENERGY: 1885 157.2236 509.6975 1584.3917 16.8354 -257178.1606 26002.6404 50.0959 0.0000 0.0000 -228857.2760 0.0000 -228857.2760 -228857.2760 0.0000 19482.1356 -2138.9431 609237.9502 19482.1356 -2138.9431 LINE MINIMIZER BRACKET: DX 1.15571e-06 1.04014e-05 DU -0.0365293 0.0529013 DUDX -101.867 -80.3033 113.603 PRESSURE: 1886 19391 3.01969 -10.7047 31.8176 19479.6 49.7765 2.29264 37.8226 19575.8 GPRESSURE: 1886 -1936.97 2.58894 2.66659 40.3024 -2194.73 37.7969 14.9821 59.4252 -2285.11 ENERGY: 1886 157.2285 509.7006 1584.3921 16.8357 -257178.1480 26002.6496 50.0959 0.0000 0.0000 -228857.2455 0.0000 -228857.2455 -228857.2455 0.0000 19482.1444 -2138.9371 609237.9502 19482.1444 -2138.9371 LINE MINIMIZER BRACKET: DX 1.15571e-06 1.04014e-06 DU -0.0365293 0.0305606 DUDX -101.867 -80.3033 -60.9643 PRESSURE: 1887 19391 3.0167 -10.698 31.8152 19479.6 49.7777 2.29973 37.8246 19575.8 GPRESSURE: 1887 -1936.98 2.58757 2.67056 40.2975 -2194.74 37.7978 14.9862 59.4292 -2285.11 ENERGY: 1887 157.2236 509.6975 1584.3917 16.8354 -257178.1604 26002.6404 50.0959 0.0000 0.0000 -228857.2759 0.0000 -228857.2759 -228857.2759 0.0000 19482.1356 -2138.9431 609237.9502 19482.1356 -2138.9431 LINE MINIMIZER REDUCING GRADIENT FROM 21176.5 TO 21.1765 PRESSURE: 1888 19393.7 17.2221 -3.94559 45.512 19482.5 55.5968 8.47087 43.3165 19589 GPRESSURE: 1888 -1937.24 18.7042 15.3122 57.0232 -2205.26 44.8221 28.3934 67.0735 -2275.2 ENERGY: 1888 167.6648 515.5764 1584.9291 17.7763 -257224.8744 26027.1043 50.2132 0.0000 0.0000 -228861.6104 0.0000 -228861.6104 -228861.6104 0.0000 19488.4297 -2139.2347 609237.9502 19488.4297 -2139.2347 PRESSURE: 1889 19393.1 32.1437 2.53384 59.9263 19483.8 61.5835 14.3691 48.9749 19599.5 GPRESSURE: 1889 -1941.1 35.8379 27.7311 74.6782 -2217.25 51.9737 41.5207 74.6191 -2268.23 ENERGY: 1889 228.1791 546.9493 1587.2982 21.4100 -257260.0409 26059.0299 50.4566 0.0000 0.0000 -228766.7178 0.0000 -228766.7178 -228766.7178 0.0000 19492.1192 -2142.1930 609237.9502 19492.1192 -2142.1930 LINE MINIMIZER BRACKET: DX 0.00252992 0.00252992 DU -4.33446 94.8926 DUDX -21176.5 17890.1 57630 PRESSURE: 1890 19392.9 10.6676 -6.99566 39.1917 19481.4 52.9263 5.68593 40.7959 19583.3 GPRESSURE: 1890 -1936.64 11.242 9.55345 49.2964 -2200.25 41.6239 22.2918 63.627 -2279.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 156.7149 509.7105 1584.4439 17.0107 -257204.9848 26015.0616 50.1441 0.0000 0.0000 -228871.8990 0.0000 -228871.8990 -228871.8990 0.0000 19485.9008 -2138.7627 609237.9502 19485.9008 -2138.7627 LINE MINIMIZER BRACKET: DX 0.00137551 0.00115441 DU -14.6231 10.2887 DUDX -21176.5 -42.2226 17890.1 PRESSURE: 1891 19393 11.3047 -6.69779 39.8037 19481.6 53.1882 5.95767 41.042 19583.9 GPRESSURE: 1891 -1936.67 11.9642 10.1192 50.0433 -2200.73 41.9418 22.8909 63.9727 -2278.96 ENERGY: 1891 157.3415 510.0554 1584.4746 17.0618 -257207.0807 26016.1999 50.1498 0.0000 0.0000 -228871.7977 0.0000 -228871.7977 -228871.7977 0.0000 19486.1789 -2138.7850 609237.9502 19486.1789 -2138.7850 LINE MINIMIZER BRACKET: DX 0.00137551 0.000115441 DU -14.6231 0.101295 DUDX -21176.5 -42.2226 1742.55 PRESSURE: 1892 19392.9 10.726 -6.96248 39.2467 19481.4 52.9506 5.71633 40.8167 19583.4 GPRESSURE: 1892 -1936.64 11.3066 9.60849 49.3624 -2200.3 41.6557 22.3534 63.6585 -2279.36 ENERGY: 1892 156.7729 509.7426 1584.4468 17.0155 -257205.1903 26015.1713 50.1446 0.0000 0.0000 -228871.8966 0.0000 -228871.8966 -228871.8966 0.0000 19485.9271 -2138.7668 609237.9502 19485.9271 -2138.7668 LINE MINIMIZER BRACKET: DX 0.00137551 1.15441e-05 DU -14.6231 0.00242762 DUDX -21176.5 -42.2226 136.301 PRESSURE: 1893 19392.9 10.6681 -6.99098 39.1915 19481.4 52.9203 5.69026 40.7881 19583.4 GPRESSURE: 1893 -1936.64 11.2427 9.56067 49.2967 -2200.26 41.6192 22.3 63.6223 -2279.4 ENERGY: 1893 156.7207 509.7137 1584.4442 17.0112 -257205.0092 26015.0699 50.1441 0.0000 0.0000 -228871.9055 0.0000 -228871.9055 -228871.9055 0.0000 19485.9027 -2138.7643 609237.9502 19485.9027 -2138.7643 LINE MINIMIZER BRACKET: DX 1.15441e-06 1.03896e-05 DU -0.00645921 0.00888683 DUDX -42.2226 -24.3569 136.301 PRESSURE: 1894 19392.9 10.6779 -6.99236 39.2004 19481.4 52.9203 5.68947 40.7884 19583.4 GPRESSURE: 1894 -1936.64 11.2538 9.5607 49.309 -2200.26 41.6211 22.3002 63.6223 -2279.4 ENERGY: 1894 156.7259 509.7166 1584.4445 17.0116 -257205.0489 26015.0833 50.1442 0.0000 0.0000 -228871.9229 0.0000 -228871.9229 -228871.9229 0.0000 19485.9037 -2138.7668 609237.9502 19485.9037 -2138.7668 LINE MINIMIZER BRACKET: DX 1.03896e-06 9.35068e-06 DU -0.0173746 0.0262614 DUDX -24.3569 -8.21939 136.301 LINE MINIMIZER REDUCING GRADIENT FROM 25778.9 TO 25.7789 PRESSURE: 1895 19383.7 10.7435 -11.8924 38.9029 19499 50.714 0.429755 38.3314 19585.1 GPRESSURE: 1895 -1945.08 6.55513 4.57619 39.9267 -2180.68 36.7851 22.2455 59.3313 -2277.38 ENERGY: 1895 165.3848 514.0256 1583.6420 17.8143 -257254.3244 26040.2381 50.2663 0.0000 0.0000 -228882.9533 0.0000 -228882.9533 -228882.9533 0.0000 19489.2931 -2134.3807 609237.9502 19489.2931 -2134.3807 PRESSURE: 1896 19372.7 10.9678 -17.2586 38.7689 19515.1 48.9569 -5.29443 36.3227 19585.7 GPRESSURE: 1896 -1955.36 1.87838 -1.57089 30.7206 -2162.22 32.3804 21.0202 55.2553 -2277.16 ENERGY: 1896 210.2671 541.3575 1584.2908 20.9421 -257292.5618 26072.0228 50.4792 0.0000 0.0000 -228813.2023 0.0000 -228813.2023 -228813.2023 0.0000 19491.1711 -2131.5816 609237.9502 19491.1711 -2131.5816 LINE MINIMIZER BRACKET: DX 0.0019887 0.0019887 DU -11.0304 69.751 DUDX -25778.9 14732 55773.9 PRESSURE: 1897 19387.3 10.6994 -10.0568 38.9903 19492.8 51.4543 2.39731 39.1624 19584.6 GPRESSURE: 1897 -1941.79 8.26362 6.52669 43.3256 -2187.65 38.4794 22.3991 60.8655 -2277.88 ENERGY: 1897 158.0560 509.7851 1583.7637 17.2509 -257237.7152 26030.3711 50.2114 0.0000 0.0000 -228888.2770 0.0000 -228888.2770 -228888.2770 0.0000 19488.2493 -2135.7750 609237.9502 19488.2493 -2135.7750 LINE MINIMIZER BRACKET: DX 0.00126632 0.000722378 DU -16.3541 5.32368 DUDX -25778.9 -62.2272 14732 PRESSURE: 1898 19387 10.6986 -10.236 38.9763 19493.4 51.3729 2.20379 39.0741 19584.7 GPRESSURE: 1898 -1942.09 8.08614 6.34077 42.9798 -2186.94 38.3035 22.3862 60.711 -2277.82 ENERGY: 1898 158.5736 510.0712 1583.7429 17.2934 -257239.4353 26031.3263 50.2164 0.0000 0.0000 -228888.2115 0.0000 -228888.2115 -228888.2115 0.0000 19488.3684 -2135.6198 609237.9502 19488.3684 -2135.6198 LINE MINIMIZER BRACKET: DX 0.00126632 7.22378e-05 DU -16.3541 0.0654161 DUDX -25778.9 -62.2272 1412.31 PRESSURE: 1899 19387.3 10.7014 -10.062 38.9921 19492.9 51.4408 2.39022 39.1503 19584.6 GPRESSURE: 1899 -1941.81 8.24295 6.52125 43.2953 -2187.57 38.4576 22.4084 60.847 -2277.87 ENERGY: 1899 158.1056 509.8123 1583.7616 17.2550 -257237.8438 26030.4715 50.2119 0.0000 0.0000 -228888.2259 0.0000 -228888.2259 -228888.2259 0.0000 19488.2691 -2135.7502 609237.9502 19488.2691 -2135.7502 LINE MINIMIZER BRACKET: DX 0.00126632 7.22378e-06 DU -16.3541 0.0510557 DUDX -25778.9 -62.2272 85.3848 PRESSURE: 1900 19387.3 10.6987 -10.0548 38.9902 19492.8 51.4515 2.39839 39.1601 19584.6 GPRESSURE: 1900 -1941.29 8.08343 7.56441 43.0167 -2187.18 39.2139 23.4186 61.4768 -2276.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 158.0609 509.7878 1583.7635 17.2513 -257237.7165 26030.3841 50.2115 0.0000 0.0000 -228888.2575 0.0000 -228888.2575 -228888.2575 0.0000 19488.2543 -2135.0841 609237.9502 19488.2543 -2135.0841 LINE MINIMIZER BRACKET: DX 0.00126632 7.22378e-07 DU -16.3541 0.019492 DUDX -25778.9 -62.2272 -47.4446 PRESSURE: 1901 19387.3 10.7 -10.0573 38.9902 19492.8 51.4543 2.39689 39.1632 19584.6 GPRESSURE: 1901 -1941.28 8.08749 7.56196 43.023 -2187.2 39.2195 23.4158 61.4785 -2276.78 ENERGY: 1901 158.0560 509.7851 1583.7637 17.2509 -257237.7198 26030.3709 50.2114 0.0000 0.0000 -228888.2818 0.0000 -228888.2818 -228888.2818 0.0000 19488.2494 -2135.0889 609237.9502 19488.2494 -2135.0889 LINE MINIMIZER REDUCING GRADIENT FROM 22898.1 TO 22.8981 PRESSURE: 1902 19407.4 5.0655 -11.0398 33.2844 19504.5 50.7032 1.33447 38.3209 19597.7 GPRESSURE: 1902 -1919.98 -1.71639 -1.79603 30.5711 -2170.75 44.2465 21.0733 63.1725 -2270.39 ENERGY: 1902 169.8016 516.5524 1582.5324 17.9956 -257282.3901 26053.4100 50.3073 0.0000 0.0000 -228891.7907 0.0000 -228891.7907 -228891.7907 0.0000 19503.2203 -2120.3716 609237.9502 19503.2203 -2120.3716 PRESSURE: 1903 19424.1 0.446976 -10.684 28.5921 19513.2 49.6918 1.61283 37.2215 19609.7 GPRESSURE: 1903 -1902.55 -10.4976 -10.2223 19.3129 -2157.37 49.213 19.6525 64.7214 -2265.17 ENERGY: 1903 227.2976 548.2375 1583.0762 21.7687 -257316.5675 26082.9755 50.5043 0.0000 0.0000 -228802.7077 0.0000 -228802.7077 -228802.7077 0.0000 19515.6316 -2108.3624 609237.9502 19515.6316 -2108.3624 LINE MINIMIZER BRACKET: DX 0.00216681 0.00216681 DU -3.50895 89.083 DUDX -22898.1 19661.4 62343.4 PRESSURE: 1904 19398.6 7.55831 -10.7672 35.8113 19499.5 51.0688 1.64305 38.7291 19591.9 GPRESSURE: 1904 -1929.3 2.69994 2.42367 36.1946 -2177.93 41.8857 22.0311 62.3859 -2273.12 ENERGY: 1904 158.6827 510.3082 1582.8784 17.2805 -257263.0173 26042.0051 50.2505 0.0000 0.0000 -228901.6120 0.0000 -228901.6120 -228901.6120 0.0000 19496.6578 -2126.7855 609237.9502 19496.6578 -2126.7855 LINE MINIMIZER BRACKET: DX 0.00116585 0.00100096 DU -13.3302 9.82124 DUDX -22898.1 -40.2931 19661.4 PRESSURE: 1905 19399.5 7.31449 -10.808 35.5625 19500 51.0445 1.59925 38.7015 19592.5 GPRESSURE: 1905 -1928.32 2.26537 1.99366 35.6361 -2177.18 42.133 21.927 62.478 -2272.83 ENERGY: 1905 159.3545 510.6908 1582.8264 17.3231 -257265.0474 26043.0860 50.2552 0.0000 0.0000 -228901.5114 0.0000 -228901.5114 -228901.5114 0.0000 19497.3441 -2126.1114 609237.9502 19497.3441 -2126.1114 LINE MINIMIZER BRACKET: DX 0.00116585 0.000100096 DU -13.3302 0.100612 DUDX -22898.1 -40.2931 1926.35 PRESSURE: 1906 19398.7 7.53723 -10.7752 35.7899 19499.5 51.0708 1.63616 38.7306 19591.9 GPRESSURE: 1906 -1929.2 2.66388 2.37556 36.1417 -2177.86 41.9141 22.0154 62.4009 -2273.08 ENERGY: 1906 158.7455 510.3440 1582.8730 17.2845 -257263.2056 26042.1084 50.2509 0.0000 0.0000 -228901.5992 0.0000 -228901.5992 -228901.5992 0.0000 19496.7289 -2126.7153 609237.9502 19496.7289 -2126.7153 LINE MINIMIZER BRACKET: DX 0.00116585 1.00096e-05 DU -13.3302 0.0127513 DUDX -22898.1 -40.2931 156.285 PRESSURE: 1907 19398.6 7.5595 -10.7684 35.8125 19499.5 51.0709 1.64196 38.7305 19591.9 GPRESSURE: 1907 -1929.29 2.70004 2.41776 36.1936 -2177.93 41.8902 22.0296 62.388 -2273.11 ENERGY: 1907 158.6890 510.3118 1582.8778 17.2809 -257263.0357 26042.0191 50.2505 0.0000 0.0000 -228901.6067 0.0000 -228901.6067 -228901.6067 0.0000 19496.6663 -2126.7766 609237.9502 19496.6663 -2126.7766 LINE MINIMIZER BRACKET: DX 0.00116585 1.00096e-06 DU -13.3302 0.00531174 DUDX -22898.1 -40.2931 -20.5566 PRESSURE: 1908 19398.6 7.55814 -10.7666 35.8112 19499.5 51.0688 1.64309 38.7292 19591.9 GPRESSURE: 1908 -1929.3 2.69975 2.4243 36.1946 -2177.93 41.8858 22.0311 62.386 -2273.12 ENERGY: 1908 158.6827 510.3082 1582.8784 17.2805 -257263.0176 26042.0051 50.2505 0.0000 0.0000 -228901.6123 0.0000 -228901.6123 -228901.6123 0.0000 19496.6578 -2126.7855 609237.9502 19496.6578 -2126.7855 LINE MINIMIZER REDUCING GRADIENT FROM 22054.8 TO 22.0548 PRESSURE: 1909 19400.9 10.8678 -9.69633 39.2117 19501.4 52.6768 2.96401 40.2013 19608.4 GPRESSURE: 1909 -1934.17 5.51545 -1.81651 40.4411 -2179.52 45.5323 23.4631 66.0651 -2264.15 ENERGY: 1909 165.6917 515.7283 1583.0227 17.6675 -257306.1111 26065.7796 50.3271 0.0000 0.0000 -228907.8942 0.0000 -228907.8942 -228907.8942 0.0000 19503.5887 -2125.9480 609237.9502 19503.5887 -2125.9480 PRESSURE: 1910 19400.9 14.3887 -7.95639 42.8264 19501.4 54.8273 4.9542 42.2185 19623.5 GPRESSURE: 1910 -1941.62 8.50257 -5.4973 44.8853 -2183.43 49.3749 25.3256 69.9044 -2256.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 212.8933 545.0353 1584.8953 20.1278 -257339.1242 26096.2152 50.5132 0.0000 0.0000 -228829.4441 0.0000 -228829.4441 -228829.4441 0.0000 19508.5699 -2127.1969 609237.9502 19508.5699 -2127.1969 LINE MINIMIZER BRACKET: DX 0.00219558 0.00219558 DU -6.28191 78.4501 DUDX -22054.8 16358 55053.8 PRESSURE: 1911 19400.2 9.45289 -10.2446 37.7574 19500.9 51.9369 2.30964 39.52 19601.6 GPRESSURE: 1911 -1931.79 4.32545 -0.0754828 38.6243 -2178.55 43.951 22.7913 64.4745 -2267.76 ENERGY: 1911 157.7725 510.5043 1582.7444 17.2467 -257289.0335 26054.9000 50.2811 0.0000 0.0000 -228915.5846 0.0000 -228915.5846 -228915.5846 0.0000 19500.8828 -2126.0318 609237.9502 19500.8828 -2126.0318 LINE MINIMIZER BRACKET: DX 0.00126122 0.000934362 DU -13.9723 7.69036 DUDX -22054.8 -43.1092 16358 PRESSURE: 1912 19400.3 9.5871 -10.194 37.8968 19500.9 52.0103 2.3712 39.5872 19602.3 GPRESSURE: 1912 -1932.02 4.43678 -0.25377 38.8019 -2178.63 44.1146 22.8554 64.637 -2267.38 ENERGY: 1912 158.2356 510.8303 1582.7578 17.2718 -257290.8533 26055.9361 50.2848 0.0000 0.0000 -228915.5370 0.0000 -228915.5370 -228915.5370 0.0000 19501.1679 -2126.0089 609237.9502 19501.1679 -2126.0089 LINE MINIMIZER BRACKET: DX 0.00126122 9.34362e-05 DU -13.9723 0.0475951 DUDX -22054.8 -43.1092 1592.9 PRESSURE: 1913 19400.2 9.46729 -10.2418 37.7724 19500.9 51.9365 2.31342 39.5203 19601.7 GPRESSURE: 1913 -1931.82 4.33395 -0.0953026 38.645 -2178.55 43.9614 22.7938 64.4841 -2267.72 ENERGY: 1913 157.8155 510.5349 1582.7456 17.2491 -257289.2040 26055.0068 50.2815 0.0000 0.0000 -228915.5707 0.0000 -228915.5707 -228915.5707 0.0000 19500.9135 -2126.0282 609237.9502 19500.9135 -2126.0282 LINE MINIMIZER BRACKET: DX 0.00126122 9.34362e-06 DU -13.9723 0.0139012 DUDX -22054.8 -43.1092 120.553 PRESSURE: 1914 19400.2 9.45582 -10.2429 37.7605 19500.9 51.9368 2.31066 39.5196 19601.6 GPRESSURE: 1914 -1931.79 4.32666 -0.0784013 38.6311 -2178.55 43.9534 22.7905 64.4753 -2267.75 ENERGY: 1914 157.7767 510.5073 1582.7445 17.2470 -257289.0401 26054.9111 50.2811 0.0000 0.0000 -228915.5724 0.0000 -228915.5724 -228915.5724 0.0000 19500.8880 -2126.0303 609237.9502 19500.8880 -2126.0303 LINE MINIMIZER BRACKET: DX 0.00126122 9.34362e-07 DU -13.9723 0.0121289 DUDX -22054.8 -43.1092 -26.7411 PRESSURE: 1915 19400.2 9.45335 -10.2445 37.7574 19500.9 51.9369 2.30968 39.5196 19601.6 GPRESSURE: 1915 -1931.79 4.32593 -0.0753387 38.6243 -2178.55 43.951 22.7914 64.4742 -2267.76 ENERGY: 1915 157.7725 510.5042 1582.7444 17.2467 -257289.0335 26054.9000 50.2811 0.0000 0.0000 -228915.5846 0.0000 -228915.5846 -228915.5846 0.0000 19500.8831 -2126.0315 609237.9502 19500.8831 -2126.0315 LINE MINIMIZER REDUCING GRADIENT FROM 21930.2 TO 21.9302 PRESSURE: 1916 19421.4 21.185 -3.78547 49.3672 19507.9 43.7985 9.18386 31.1731 19610.8 GPRESSURE: 1916 -1915.96 16.476 3.39593 48.1012 -2177.53 30.1756 31.8886 49.0865 -2266.93 ENERGY: 1916 165.7237 516.5208 1583.5595 17.0617 -257331.2384 26078.1736 50.3732 0.0000 0.0000 -228919.8258 0.0000 -228919.8258 -228919.8258 0.0000 19513.3805 -2120.1428 609237.9502 19513.3805 -2120.1428 PRESSURE: 1917 19439 33.7644 3.21763 61.8199 19514.3 36.0033 16.6012 23.1708 19618.6 GPRESSURE: 1917 -1903.77 29.7653 7.0333 58.6603 -2177.82 16.6866 40.8442 33.8437 -2267.48 ENERGY: 1917 216.4741 546.3757 1585.9645 19.3367 -257363.5120 26108.7880 50.5763 0.0000 0.0000 -228835.9969 0.0000 -228835.9969 -228835.9969 0.0000 19523.9727 -2116.3564 609237.9502 19523.9727 -2116.3564 LINE MINIMIZER BRACKET: DX 0.00218455 0.00218455 DU -4.24125 83.8289 DUDX -21930.2 18112.9 58604.9 PRESSURE: 1918 19412.3 15.778 -6.77284 44.0143 19504.9 47.4455 6.00818 34.9159 19606.9 GPRESSURE: 1918 -1922.64 10.8507 1.81535 43.6794 -2177.77 36.3734 27.7981 56.0236 -2267.08 ENERGY: 1918 156.8254 510.8537 1582.9905 16.8442 -257313.3631 26066.8153 50.3179 0.0000 0.0000 -228928.7162 0.0000 -228928.7162 -228928.7162 0.0000 19508.0123 -2122.4937 609237.9502 19508.0123 -2122.4937 LINE MINIMIZER BRACKET: DX 0.00119802 0.000986533 DU -13.1317 8.89043 DUDX -21930.2 -37.0567 18112.9 PRESSURE: 1919 19413.2 16.3138 -6.47262 44.5448 19505.2 47.0726 6.32743 34.5338 19607.3 GPRESSURE: 1919 -1921.94 11.4111 1.98064 44.1132 -2177.73 35.7445 28.2159 55.3234 -2267.06 ENERGY: 1919 157.3218 511.2004 1583.0325 16.8435 -257315.2764 26067.8896 50.3224 0.0000 0.0000 -228928.6661 0.0000 -228928.6661 -228928.6661 0.0000 19508.5659 -2122.2400 609237.9502 19508.5659 -2122.2400 LINE MINIMIZER BRACKET: DX 0.00119802 9.86533e-05 DU -13.1317 0.0501863 DUDX -21930.2 -37.0567 1772.69 PRESSURE: 1920 19412.4 15.8292 -6.74419 44.0663 19504.9 47.4109 6.04016 34.8784 19606.9 GPRESSURE: 1920 -1922.45 10.6774 -0.640065 42.5697 -2179.73 38.1419 26.4616 56.315 -2266.32 TIMING: 1920 CPU: 6.1847, 0.00312648/step Wall: 6.1847, 0.00312648/step, 6.94773e-05 hours remaining, 213.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 156.8711 510.8862 1582.9945 16.8439 -257313.5995 26066.9181 50.3183 0.0000 0.0000 -228928.7675 0.0000 -228928.7675 -228928.7675 0.0000 19508.0581 -2122.8327 609237.9502 19508.0581 -2122.8327 LINE MINIMIZER BRACKET: DX 9.86533e-06 8.8788e-05 DU -0.0512217 0.101408 DUDX -37.0567 143.823 1772.69 PRESSURE: 1921 19412.4 15.8241 -6.74417 44.0589 19504.9 47.415 6.03994 34.8825 19606.9 GPRESSURE: 1921 -1922.44 10.6728 -0.637902 42.5628 -2179.74 38.1489 26.4592 56.324 -2266.31 ENERGY: 1921 156.8665 510.8829 1582.9941 16.8439 -257313.5728 26066.9122 50.3183 0.0000 0.0000 -228928.7549 0.0000 -228928.7549 -228928.7549 0.0000 19508.0559 -2122.8312 609237.9502 19508.0559 -2122.8312 LINE MINIMIZER BRACKET: DX 9.86533e-07 8.8788e-05 DU -0.0126002 0.101408 DUDX 125.779 143.823 1772.69 PRESSURE: 1922 19412.4 15.8291 -6.74429 44.0663 19504.9 47.4106 6.04021 34.879 19606.9 GPRESSURE: 1922 -1922.45 10.6773 -0.640131 42.5697 -2179.74 38.1416 26.4617 56.3156 -2266.32 ENERGY: 1922 156.8711 510.8862 1582.9945 16.8439 -257313.5993 26066.9180 50.3183 0.0000 0.0000 -228928.7673 0.0000 -228928.7673 -228928.7673 0.0000 19508.0581 -2122.8327 609237.9502 19508.0581 -2122.8327 LINE MINIMIZER REDUCING GRADIENT FROM 20996.3 TO 20.9963 PRESSURE: 1923 19421.5 12.6246 -3.1373 40.2901 19530.2 56.4622 9.70074 43.7525 19619.2 GPRESSURE: 1923 -1926.45 11.4289 1.68812 38.2567 -2164.54 46.5692 27.8305 65.7233 -2262.77 ENERGY: 1923 167.4852 515.9578 1583.5493 17.1852 -257355.9121 26087.2677 50.3930 0.0000 0.0000 -228934.0740 0.0000 -228934.0740 -228934.0740 0.0000 19523.6272 -2117.9213 609237.9502 19523.6272 -2117.9213 PRESSURE: 1924 19428.9 10.7271 1.45234 37.8218 19555.1 65.6193 14.3465 52.7342 19629.4 GPRESSURE: 1924 -1932.4 13.4226 4.52326 35.1332 -2150.31 54.8326 29.593 74.7349 -2261.04 ENERGY: 1924 219.3103 543.4004 1585.5060 19.9805 -257387.8014 26115.3292 50.5577 0.0000 0.0000 -228853.7174 0.0000 -228853.7174 -228853.7174 0.0000 19537.8318 -2114.5822 609237.9502 19537.8318 -2114.5822 LINE MINIMIZER BRACKET: DX 0.00226979 0.00226979 DU -5.30664 80.3566 DUDX -20996.3 16425.7 54354.8 PRESSURE: 1925 19417.7 13.8529 -4.83793 41.7693 19519.2 52.4782 7.97666 39.8469 19614.1 GPRESSURE: 1925 -1924.42 10.9534 0.604712 39.987 -2171.02 42.8828 27.1834 61.6404 -2264.07 ENERGY: 1925 157.7760 510.9722 1583.1316 16.7342 -257338.6383 26077.4687 50.3493 0.0000 0.0000 -228942.2063 0.0000 -228942.2063 -228942.2063 0.0000 19517.0112 -2119.8354 609237.9502 19517.0112 -2119.8354 LINE MINIMIZER BRACKET: DX 0.0012763 0.000993489 DU -13.439 8.13232 DUDX -20996.3 -26.2051 16425.7 PRESSURE: 1926 19418.1 13.7236 -4.66591 41.6124 19520.3 52.8752 8.15138 40.2361 19614.7 GPRESSURE: 1926 -1924.6 10.9952 0.719698 39.8046 -2170.34 43.2503 27.2586 62.0496 -2263.91 ENERGY: 1926 158.3917 511.2763 1583.1611 16.7581 -257340.4024 26078.3877 50.3529 0.0000 0.0000 -228942.0747 0.0000 -228942.0747 -228942.0747 0.0000 19517.6991 -2119.6148 609237.9502 19517.6991 -2119.6148 LINE MINIMIZER BRACKET: DX 0.0012763 9.93489e-05 DU -13.439 0.131566 DUDX -20996.3 -26.2051 1613.63 PRESSURE: 1927 19417.8 13.8386 -4.82028 41.7517 19519.3 52.5214 7.99439 39.8897 19614.2 GPRESSURE: 1927 -1924.44 10.9539 0.616883 39.9675 -2170.94 42.9264 27.1937 61.6861 -2264.05 ENERGY: 1927 157.8340 511.0007 1583.1344 16.7364 -257338.7836 26077.5556 50.3496 0.0000 0.0000 -228942.1729 0.0000 -228942.1729 -228942.1729 0.0000 19517.0852 -2119.8081 609237.9502 19517.0852 -2119.8081 LINE MINIMIZER BRACKET: DX 0.0012763 9.93489e-06 DU -13.439 0.0334 DUDX -20996.3 -26.2051 137.698 PRESSURE: 1928 19417.7 13.8573 -4.83349 41.7723 19519.2 52.4844 7.98118 39.8522 19614.1 GPRESSURE: 1928 -1924.42 10.9613 0.607921 39.9863 -2171.02 42.8901 27.1906 61.6463 -2264.07 ENERGY: 1928 157.7818 510.9751 1583.1319 16.7344 -257338.6615 26077.4774 50.3493 0.0000 0.0000 -228942.2117 0.0000 -228942.2117 -228942.2117 0.0000 19517.0182 -2119.8334 609237.9502 19517.0182 -2119.8334 LINE MINIMIZER BRACKET: DX 9.93489e-07 8.9414e-06 DU -0.00542682 0.0388268 DUDX -26.2051 -9.78663 137.698 LINE MINIMIZER REDUCING GRADIENT FROM 21428.5 TO 21.4285 PRESSURE: 1929 19431.8 9.61532 -4.43132 36.6237 19531.8 53.7445 7.95444 40.9781 19629.4 GPRESSURE: 1929 -1914.17 7.00706 5.69093 36.5367 -2165.67 39.2784 30.521 64.9193 -2246.33 ENERGY: 1929 167.6320 515.6233 1583.0580 17.2366 -257381.9817 26098.5007 50.3779 0.0000 0.0000 -228949.5532 0.0000 -228949.5532 -228949.5532 0.0000 19530.9794 -2108.7236 609237.9502 19530.9794 -2108.7236 PRESSURE: 1930 19444.9 5.17555 -2.27216 31.2765 19544 54.8566 9.68479 41.9551 19642.9 GPRESSURE: 1930 -1904.33 2.88971 11.8522 32.9048 -2160.98 35.6286 34.8187 68.0414 -2230.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 213.6798 544.3664 1584.3029 19.4872 -257414.3140 26127.2535 50.5072 0.0000 0.0000 -228874.7170 0.0000 -228874.7170 -228874.7170 0.0000 19543.9244 -2098.7130 609237.9502 19543.9244 -2098.7130 LINE MINIMIZER BRACKET: DX 0.00224981 0.00224981 DU -7.34149 74.8362 DUDX -21428.5 14912.4 51591.1 PRESSURE: 1931 19426.2 11.3851 -4.82008 38.7639 19526.7 53.25 7.7417 40.5377 19623.4 GPRESSURE: 1931 -1918.28 8.65561 3.46076 37.9772 -2167.75 40.7724 29.0259 63.6009 -2253.31 ENERGY: 1931 159.1974 510.8010 1582.9123 16.8211 -257365.5088 26088.9966 50.3540 0.0000 0.0000 -228956.4263 0.0000 -228956.4263 -228956.4263 0.0000 19525.4068 -2113.1138 609237.9502 19525.4068 -2113.1138 LINE MINIMIZER BRACKET: DX 0.00132686 0.000922944 DU -14.2146 6.87314 DUDX -21428.5 -48.8309 14912.4 PRESSURE: 1932 19426.7 11.2077 -4.78407 38.5495 19527.2 53.2963 7.76009 40.5809 19624 GPRESSURE: 1932 -1917.86 8.49258 3.68488 37.8299 -2167.54 40.619 29.1784 63.7321 -2252.58 ENERGY: 1932 159.7660 511.0998 1582.9161 16.8495 -257367.2121 26089.8900 50.3556 0.0000 0.0000 -228956.3350 0.0000 -228956.3350 -228956.3350 0.0000 19525.9787 -2112.6601 609237.9502 19525.9787 -2112.6601 LINE MINIMIZER BRACKET: DX 0.00132686 9.22944e-05 DU -14.2146 0.0913804 DUDX -21428.5 -48.8309 1443.79 PRESSURE: 1933 19426.2 11.3741 -4.81376 38.7504 19526.7 53.2524 7.74686 40.5422 19623.4 GPRESSURE: 1933 -1918.25 8.64725 3.48612 37.9682 -2167.74 40.7575 29.0455 63.6141 -2253.24 ENERGY: 1933 159.2515 510.8290 1582.9126 16.8239 -257365.7192 26089.0865 50.3541 0.0000 0.0000 -228956.4616 0.0000 -228956.4616 -228956.4616 0.0000 19525.4570 -2113.0774 609237.9502 19525.4570 -2113.0774 LINE MINIMIZER BRACKET: DX 9.22944e-06 8.3065e-05 DU -0.0352277 0.126608 DUDX -48.8309 100.478 1443.79 PRESSURE: 1934 19426.2 11.376 -4.80844 38.7519 19526.7 53.2537 7.75121 40.5434 19623.4 GPRESSURE: 1934 -1918.25 8.65048 3.48946 37.9704 -2167.74 40.7585 29.0458 63.6145 -2253.25 ENERGY: 1934 159.2461 510.8262 1582.9126 16.8236 -257365.6862 26089.0715 50.3541 0.0000 0.0000 -228956.4521 0.0000 -228956.4521 -228956.4521 0.0000 19525.4526 -2113.0802 609237.9502 19525.4526 -2113.0802 LINE MINIMIZER BRACKET: DX 9.22944e-07 8.3065e-05 DU -0.00944275 0.126608 DUDX 85.4321 100.478 1443.79 PRESSURE: 1935 19426.2 11.3742 -4.81389 38.7503 19526.7 53.2528 7.74674 40.5424 19623.4 GPRESSURE: 1935 -1918.25 8.64742 3.48598 37.9681 -2167.74 40.7579 29.0454 63.6143 -2253.24 ENERGY: 1935 159.2515 510.8290 1582.9126 16.8239 -257365.7190 26089.0865 50.3541 0.0000 0.0000 -228956.4613 0.0000 -228956.4613 -228956.4613 0.0000 19525.4569 -2113.0775 609237.9502 19525.4569 -2113.0775 LINE MINIMIZER REDUCING GRADIENT FROM 21293.2 TO 21.2932 PRESSURE: 1936 19434.9 10.3744 -3.45069 36.7119 19536.5 44.9645 8.91343 31.9688 19615.9 GPRESSURE: 1936 -1910.48 6.94206 3.94201 33.6046 -2156.71 33.2603 34.4195 53.6917 -2260.14 ENERGY: 1936 165.9367 518.3584 1583.4451 17.1568 -257406.8288 26109.1249 50.3896 0.0000 0.0000 -228962.4173 0.0000 -228962.4173 -228962.4173 0.0000 19529.0947 -2109.1084 609237.9502 19529.0947 -2109.1084 PRESSURE: 1937 19441.9 9.44521 -1.64625 34.7456 19546.1 36.6772 10.5226 23.4005 19606.3 GPRESSURE: 1937 -1904.53 5.49969 4.38192 29.3911 -2146.11 25.9498 39.7572 43.8493 -2268.38 ENERGY: 1937 210.1769 551.4885 1585.2707 19.4787 -257436.4256 26136.7032 50.5265 0.0000 0.0000 -228882.7811 0.0000 -228882.7811 -228882.7811 0.0000 19531.4193 -2106.3417 609237.9502 19531.4193 -2106.3417 LINE MINIMIZER BRACKET: DX 0.00226876 0.00226876 DU -5.95596 79.6362 DUDX -21293.2 16105.5 54147.3 PRESSURE: 1938 19431.4 10.7856 -4.09085 37.5692 19532.3 48.5211 8.35694 35.6478 19619.4 GPRESSURE: 1938 -1913.57 7.63673 3.75817 35.4554 -2161.37 36.4537 32.1228 57.9607 -2256.97 ENERGY: 1938 158.4770 511.9758 1583.0532 16.7722 -257390.5404 26099.6485 50.3619 0.0000 0.0000 -228970.2518 0.0000 -228970.2518 -228970.2518 0.0000 19527.7188 -2110.6342 609237.9502 19527.7188 -2110.6342 LINE MINIMIZER BRACKET: DX 0.00129337 0.000975391 DU -13.7905 7.83451 DUDX -21293.2 -62.0878 16105.5 PRESSURE: 1939 19431.8 10.7419 -4.03811 37.4824 19532.7 48.1551 8.403 35.2712 19619.1 GPRESSURE: 1939 -1913.24 7.56298 3.77267 35.2686 -2160.9 36.1217 32.3461 57.5252 -2257.29 ENERGY: 1939 158.9110 512.3996 1583.0815 16.7942 -257392.2901 26100.5335 50.3638 0.0000 0.0000 -228970.2065 0.0000 -228970.2065 -228970.2065 0.0000 19527.8623 -2110.4764 609237.9502 19527.8623 -2110.4764 LINE MINIMIZER BRACKET: DX 0.00129337 9.75391e-05 DU -13.7905 0.0452898 DUDX -21293.2 -62.0878 1548.1 PRESSURE: 1940 19431.5 10.7837 -4.09138 37.5616 19532.4 48.4807 8.35672 35.606 19619.4 GPRESSURE: 1940 -1912.33 7.76739 2.23252 36.2384 -2163.14 34.8366 31.3672 57.2242 -2260.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 158.5173 512.0161 1583.0560 16.7742 -257390.7412 26099.7320 50.3621 0.0000 0.0000 -228970.2836 0.0000 -228970.2836 -228970.2836 0.0000 19527.7266 -2112.0033 609237.9502 19527.7266 -2112.0033 LINE MINIMIZER BRACKET: DX 9.75391e-06 8.77852e-05 DU -0.0317797 0.0770695 DUDX -62.0878 98.762 1548.1 PRESSURE: 1941 19431.5 10.781 -4.09265 37.5606 19532.4 48.481 8.3552 35.6072 19619.4 GPRESSURE: 1941 -1912.33 7.76457 2.23264 36.2388 -2163.13 34.8382 31.3661 57.2235 -2260.53 ENERGY: 1941 158.5132 512.0120 1583.0557 16.7740 -257390.7112 26099.7258 50.3621 0.0000 0.0000 -228970.2684 0.0000 -228970.2684 -228970.2684 0.0000 19527.7278 -2112.0008 609237.9502 19527.7278 -2112.0008 LINE MINIMIZER BRACKET: DX 9.75391e-07 8.77852e-05 DU -0.0151509 0.0770695 DUDX 82.8343 98.762 1548.1 PRESSURE: 1942 19431.5 10.7838 -4.09128 37.5618 19532.4 48.4808 8.35665 35.6061 19619.4 GPRESSURE: 1942 -1912.33 7.76744 2.23263 36.2386 -2163.14 34.8367 31.3672 57.2243 -2260.54 ENERGY: 1942 158.5173 512.0161 1583.0560 16.7742 -257390.7405 26099.7320 50.3621 0.0000 0.0000 -228970.2829 0.0000 -228970.2829 -228970.2829 0.0000 19527.7267 -2112.0032 609237.9502 19527.7267 -2112.0032 LINE MINIMIZER REDUCING GRADIENT FROM 20041 TO 20.041 PRESSURE: 1943 19420.3 16.3448 -9.46439 42.1287 19538.6 45.6321 3.2585 32.32 19623.7 GPRESSURE: 1943 -1928.57 17.499 -7.93596 37.3716 -2158.73 36.7189 29.0753 53.0497 -2254.2 ENERGY: 1943 169.5647 519.3429 1583.5983 17.0156 -257426.9870 26118.5178 50.4513 0.0000 0.0000 -228968.4964 0.0000 -228968.4964 -228968.4964 0.0000 19527.5248 -2113.8340 609237.9502 19527.5248 -2113.8340 LINE MINIMIZER BRACKET: DX 0 0.00247473 DU 0 1.78659 DUDX -20041 -20041 21643.8 PRESSURE: 1944 19426.5 13.2839 -6.80975 39.582 19535.6 47.0986 5.77013 34.0135 19621.9 GPRESSURE: 1944 -1919.79 12.2262 -2.77077 36.5575 -2160.77 35.7367 30.1653 55.2323 -2256.99 ENERGY: 1944 157.3316 512.2383 1583.0871 16.5834 -257409.7525 26107.8523 50.3894 0.0000 0.0000 -228982.2703 0.0000 -228982.2703 -228982.2703 0.0000 19527.9558 -2112.5167 609237.9502 19527.9558 -2112.5167 LINE MINIMIZER BRACKET: DX 0.00119434 0.00128039 DU -11.9874 13.774 DUDX -20041 -10.3708 21643.8 LINE MINIMIZER REDUCING GRADIENT FROM 21808.7 TO 21.8087 PRESSURE: 1945 19440 10.9023 4.88857 36.2609 19537.3 37.3892 17.7546 23.9694 19627.4 GPRESSURE: 1945 -1906.86 3.80106 9.03095 30.6157 -2161.99 30.8626 44.0551 44.4949 -2254.98 ENERGY: 1945 168.8769 518.2548 1583.5455 17.6533 -257449.7072 26126.9761 50.5270 0.0000 0.0000 -228983.8737 0.0000 -228983.8737 -228983.8737 0.0000 19534.8919 -2107.9443 609237.9502 19534.8919 -2107.9443 PRESSURE: 1946 19451.6 9.78031 17.9355 34.1995 19539 26.7056 31.0884 12.9505 19630.7 GPRESSURE: 1946 -1895.68 -3.25706 21.3153 25.7917 -2162.86 24.5235 58.2722 32.035 -2255.14 ENERGY: 1946 227.6797 550.6455 1585.8934 21.3968 -257475.6530 26155.0632 50.8140 0.0000 0.0000 -228884.1605 0.0000 -228884.1605 -228884.1605 0.0000 19540.4275 -2104.5600 609237.9502 19540.4275 -2104.5600 LINE MINIMIZER BRACKET: DX 0.00237996 0.00237996 DU -1.60337 99.7132 DUDX -21808.7 20530.2 63240.7 PRESSURE: 1947 19433.7 11.9142 -0.927246 37.7263 19536.5 42.226 11.8009 28.9685 19625 GPRESSURE: 1947 -1912.88 7.72028 3.25441 33.3714 -2161.39 33.4185 37.3074 49.9286 -2255.61 ENERGY: 1947 157.3791 512.0329 1583.0706 16.8039 -257432.0702 26116.6587 50.4417 0.0000 0.0000 -228995.6833 0.0000 -228995.6833 -228995.6833 0.0000 19531.7407 -2109.9610 609237.9502 19531.7407 -2109.9610 LINE MINIMIZER BRACKET: DX 0.00122779 0.00115217 DU -13.413 11.8096 DUDX -21808.7 -38.9049 20530.2 PRESSURE: 1948 19434.4 11.7977 -0.364798 37.5659 19536.6 41.7523 12.3766 28.4789 19625.3 GPRESSURE: 1948 -1912.24 7.31115 3.82019 33.0844 -2161.44 33.1777 37.976 49.4026 -2255.51 ENERGY: 1948 158.0297 512.3742 1583.0969 16.8607 -257433.9298 26117.6082 50.4486 0.0000 0.0000 -228995.5115 0.0000 -228995.5115 -228995.5115 0.0000 19532.0877 -2109.7285 609237.9502 19532.0877 -2109.7285 LINE MINIMIZER BRACKET: DX 0.00122779 0.000115217 DU -13.413 0.171858 DUDX -21808.7 -38.9049 2012 PRESSURE: 1949 19433.8 11.9105 -0.870738 37.7194 19536.5 42.1767 11.8586 28.92 19625.1 GPRESSURE: 1949 -1912.81 7.68715 3.31232 33.3511 -2161.4 33.3901 37.3783 49.8782 -2255.61 ENERGY: 1949 157.4392 512.0643 1583.0730 16.8093 -257432.2710 26116.7553 50.4423 0.0000 0.0000 -228995.6875 0.0000 -228995.6875 -228995.6875 0.0000 19531.7763 -2109.9373 609237.9502 19531.7763 -2109.9373 LINE MINIMIZER BRACKET: DX 1.15217e-05 0.000103696 DU -0.00422639 0.176085 DUDX -38.9049 166.21 2012 PRESSURE: 1950 19433.8 11.9109 -0.881121 37.7217 19536.5 42.1765 11.847 28.9171 19625.1 GPRESSURE: 1950 -1912.81 7.69298 3.30124 33.3542 -2161.4 33.3851 37.3612 49.8769 -2255.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 157.4297 512.0593 1583.0726 16.8085 -257432.2168 26116.7460 50.4422 0.0000 0.0000 -228995.6584 0.0000 -228995.6584 -228995.6584 0.0000 19531.7781 -2109.9340 609237.9502 19531.7781 -2109.9340 LINE MINIMIZER BRACKET: DX 1.79636e-06 0.000103696 DU -0.0291377 0.176085 DUDX 134.117 166.21 2012 PRESSURE: 1951 19433.8 11.9102 -0.870867 37.7193 19536.5 42.1766 11.8587 28.9199 19625.1 GPRESSURE: 1951 -1912.81 7.68688 3.31218 33.351 -2161.4 33.3901 37.3784 49.8781 -2255.61 ENERGY: 1951 157.4392 512.0643 1583.0730 16.8093 -257432.2711 26116.7553 50.4423 0.0000 0.0000 -228995.6877 0.0000 -228995.6877 -228995.6877 0.0000 19531.7763 -2109.9372 609237.9502 19531.7763 -2109.9372 LINE MINIMIZER REDUCING GRADIENT FROM 21576.9 TO 21.5769 PRESSURE: 1952 19439.5 18.2289 -7.06612 43.0148 19547.2 36.0159 5.70025 22.6091 19625 GPRESSURE: 1952 -1909.31 12.604 -2.85536 43.0567 -2158.86 24.1437 26.6854 42.3149 -2267.9 ENERGY: 1952 169.7069 518.1798 1583.3400 18.4173 -257473.7978 26135.9742 50.6118 0.0000 0.0000 -228997.5678 0.0000 -228997.5678 -228997.5678 0.0000 19537.2230 -2112.0242 609237.9502 19537.2230 -2112.0242 PRESSURE: 1953 19444.4 24.0678 -11.7015 47.8298 19556.7 28.8177 1.10361 15.2646 19623.2 GPRESSURE: 1953 -1906.54 17.5737 -8.59616 52.6271 -2157.56 14.0047 16.4896 33.6255 -2281.39 ENERGY: 1953 226.1405 552.9605 1585.3829 23.1072 -257500.9259 26164.7245 50.9295 0.0000 0.0000 -228897.6808 0.0000 -228897.6808 -228897.6808 0.0000 19541.4156 -2115.1628 609237.9502 19541.4156 -2115.1628 LINE MINIMIZER BRACKET: DX 0.00242497 0.00242497 DU -1.88011 99.8869 DUDX -21576.9 20092.6 62411.8 PRESSURE: 1954 19436.9 15.2394 -4.27729 40.5162 19542.2 39.1073 8.47103 25.7731 19625.2 GPRESSURE: 1954 -1910.88 10.2088 0.05048 38.3815 -2159.9 28.6936 31.7762 46.0874 -2261.79 ENERGY: 1954 158.2752 511.6515 1582.9884 17.2709 -257455.6152 26125.5949 50.5117 0.0000 0.0000 -229009.3226 0.0000 -229009.3226 -229009.3226 0.0000 19534.7816 -2110.8585 609237.9502 19534.7816 -2110.8585 LINE MINIMIZER BRACKET: DX 0.00125753 0.00116744 DU -13.635 11.7549 DUDX -21576.9 -68.5319 20092.6 PRESSURE: 1955 19437.2 15.5538 -4.57114 40.7819 19542.7 38.8093 8.18028 25.4675 19625.2 GPRESSURE: 1955 -1910.7 10.4574 -0.245401 38.8604 -2159.78 28.2495 31.2666 45.7187 -2262.39 ENERGY: 1955 158.9566 512.0032 1583.0049 17.3541 -257457.5534 26126.5419 50.5201 0.0000 0.0000 -229009.1726 0.0000 -229009.1726 -229009.1726 0.0000 19535.0457 -2110.9571 609237.9502 19535.0457 -2110.9571 LINE MINIMIZER BRACKET: DX 0.00125753 0.000116744 DU -13.635 0.150027 DUDX -21576.9 -68.5319 1938.64 PRESSURE: 1956 19436.9 15.2806 -4.30236 40.554 19542.2 39.0808 8.4483 25.7456 19625.2 GPRESSURE: 1956 -1910.86 10.2446 0.0240934 38.4427 -2159.88 28.6528 31.7332 46.0557 -2261.85 ENERGY: 1956 158.3387 511.6837 1582.9899 17.2789 -257455.7931 26125.6906 50.5125 0.0000 0.0000 -229009.2989 0.0000 -229009.2989 -229009.2989 0.0000 19534.8135 -2110.8634 609237.9502 19534.8135 -2110.8634 LINE MINIMIZER BRACKET: DX 0.00125753 1.16744e-05 DU -13.635 0.0237289 DUDX -21576.9 -68.5319 131.987 PRESSURE: 1957 19436.9 15.2397 -4.27598 40.5158 19542.2 39.1074 8.47269 25.7725 19625.2 GPRESSURE: 1957 -1910.88 10.208 0.051567 38.3846 -2159.89 28.6928 31.7766 46.0877 -2261.8 ENERGY: 1957 158.2815 511.6547 1582.9886 17.2717 -257455.6110 26125.6039 50.5118 0.0000 0.0000 -229009.2990 0.0000 -229009.2990 -229009.2990 0.0000 19534.7890 -2110.8541 609237.9502 19534.7890 -2110.8541 LINE MINIMIZER BRACKET: DX 0.00125753 1.16744e-06 DU -13.635 0.0236652 DUDX -21576.9 -68.5319 -48.4219 PRESSURE: 1958 19436.9 15.2393 -4.27719 40.5161 19542.2 39.1074 8.47098 25.7734 19625.2 GPRESSURE: 1958 -1910.88 10.2088 0.0505228 38.3814 -2159.9 28.6938 31.7762 46.0875 -2261.79 ENERGY: 1958 158.2752 511.6515 1582.9884 17.2709 -257455.6136 26125.5949 50.5117 0.0000 0.0000 -229009.3210 0.0000 -229009.3210 -229009.3210 0.0000 19534.7817 -2110.8584 609237.9502 19534.7817 -2110.8584 LINE MINIMIZER REDUCING GRADIENT FROM 19779.5 TO 19.7795 PRESSURE: 1959 19450 20.8112 -3.42722 45.0469 19562.6 42.7339 9.40593 29.4839 19646.4 GPRESSURE: 1959 -1899.81 19.5119 0.738378 44.3895 -2152.55 30.1488 36.4936 48.4045 -2244.18 ENERGY: 1959 170.5946 517.5412 1583.4151 19.2273 -257494.1956 26142.1778 50.6583 0.0000 0.0000 -229010.5814 0.0000 -229010.5814 -229010.5814 0.0000 19552.9865 -2098.8457 609237.9502 19552.9865 -2098.8457 PRESSURE: 1960 19461.3 26.954 -2.08632 50.1466 19581.6 45.8853 10.8303 32.723 19666 GPRESSURE: 1960 -1891.23 27.6801 2.58993 48.8024 -2147.15 32.2289 39.0188 51.2351 -2229.1 TIMING: 1960 CPU: 6.30989, 0.00312983/step Wall: 6.30989, 0.00312983/step, 3.47759e-05 hours remaining, 213.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 225.7363 551.7675 1585.5224 24.5960 -257519.5527 26167.5806 50.9288 0.0000 0.0000 -228913.4210 0.0000 -228913.4210 -228913.4210 0.0000 19569.6192 -2089.1607 609237.9502 19569.6192 -2089.1607 LINE MINIMIZER BRACKET: DX 0.00253622 0.00253622 DU -1.26035 97.1604 DUDX -19779.5 18841.3 57760.6 PRESSURE: 1961 19443.9 18.0216 -3.9 42.765 19552.9 41.0158 8.89301 27.725 19636.3 GPRESSURE: 1961 -1905.69 13.2579 1.88779 39.6075 -2155.95 31.0365 32.1538 48.7502 -2252.99 ENERGY: 1961 159.2082 511.1451 1582.9875 17.8420 -257476.9980 26133.0700 50.5714 0.0000 0.0000 -229022.1739 0.0000 -229022.1739 -229022.1739 0.0000 19544.3571 -2104.8762 609237.9502 19544.3571 -2104.8762 LINE MINIMIZER BRACKET: DX 0.0013007 0.00123552 DU -12.8528 11.5925 DUDX -19779.5 -27.0825 18841.3 PRESSURE: 1962 19444.5 18.2888 -3.85381 42.9798 19553.9 41.1969 8.942 27.9109 19637.3 GPRESSURE: 1962 -1905.16 13.709 1.91661 39.8987 -2155.59 31.1065 32.3839 48.868 -2252.13 ENERGY: 1962 159.8872 511.4816 1583.0116 17.9438 -257478.8136 26133.8915 50.5787 0.0000 0.0000 -229022.0192 0.0000 -229022.0192 -229022.0192 0.0000 19545.2473 -2104.2919 609237.9502 19545.2473 -2104.2919 LINE MINIMIZER BRACKET: DX 0.0013007 0.000123552 DU -12.8528 0.154652 DUDX -19779.5 -27.0825 1854.89 PRESSURE: 1963 19443.9 18.0419 -3.90001 42.7793 19553 41.034 8.89348 27.7436 19636.4 GPRESSURE: 1963 -1905.64 13.2983 1.88567 39.6287 -2155.92 31.0415 32.1732 48.7623 -2252.9 ENERGY: 1963 159.2715 511.1757 1582.9897 17.8518 -257477.1741 26133.1528 50.5721 0.0000 0.0000 -229022.1605 0.0000 -229022.1605 -229022.1605 0.0000 19544.4473 -2104.8167 609237.9502 19544.4473 -2104.8167 LINE MINIMIZER BRACKET: DX 0.0013007 1.23552e-05 DU -12.8528 0.0133669 DUDX -19779.5 -27.0825 161.1 PRESSURE: 1964 19443.9 18.0212 -3.89943 42.7638 19552.9 41.0194 8.89212 27.729 19636.3 GPRESSURE: 1964 -1905.68 13.2586 1.88685 39.6061 -2155.95 31.0369 32.1546 48.7551 -2252.97 ENERGY: 1964 159.2145 511.1481 1582.9877 17.8430 -257477.0099 26133.0803 50.5714 0.0000 0.0000 -229022.1649 0.0000 -229022.1649 -229022.1649 0.0000 19544.3686 -2104.8694 609237.9502 19544.3686 -2104.8694 LINE MINIMIZER BRACKET: DX 0.0013007 1.23552e-06 DU -12.8528 0.00894363 DUDX -19779.5 -27.0825 -8.26459 PRESSURE: 1965 19443.9 18.0215 -3.89995 42.765 19552.9 41.016 8.89315 27.7252 19636.3 GPRESSURE: 1965 -1905.69 13.2578 1.88793 39.6075 -2155.95 31.0367 32.154 48.7504 -2252.99 ENERGY: 1965 159.2082 511.1451 1582.9875 17.8420 -257476.9976 26133.0700 50.5714 0.0000 0.0000 -229022.1734 0.0000 -229022.1734 -229022.1734 0.0000 19544.3570 -2104.8763 609237.9502 19544.3570 -2104.8763 LINE MINIMIZER REDUCING GRADIENT FROM 20122.3 TO 20.1223 PRESSURE: 1966 19462 13.3309 -13.143 37.1916 19554.2 38.0605 -0.0730447 24.9594 19644.3 GPRESSURE: 1966 -1893.19 5.31198 -10.8688 34.3445 -2162.51 32.504 26.3076 45.7074 -2250.43 ENERGY: 1966 169.1984 515.0497 1583.2660 18.0980 -257513.0528 26150.5070 50.7022 0.0000 0.0000 -229026.2316 0.0000 -229026.2316 -229026.2316 0.0000 19553.5076 -2102.0425 609237.9502 19553.5076 -2102.0425 PRESSURE: 1967 19477.9 10.0062 -22.6064 32.9843 19555.3 35.8328 -9.25947 22.9222 19651.3 GPRESSURE: 1967 -1882.84 -1.43639 -24.1885 30.2022 -2169.17 34.1453 19.9961 42.9008 -2248.92 ENERGY: 1967 220.5855 541.9596 1584.9165 20.5071 -257536.8773 26175.9746 50.9455 0.0000 0.0000 -228941.9885 0.0000 -228941.9885 -228941.9885 0.0000 19561.5115 -2100.3129 609237.9502 19561.5115 -2100.3129 LINE MINIMIZER BRACKET: DX 0.00237318 0.00237318 DU -4.05819 84.2432 DUDX -20122.3 16764.6 54184.5 PRESSURE: 1968 19454.1 15.254 -8.92165 39.5152 19553.7 39.3076 4.02223 26.1203 19640.9 GPRESSURE: 1968 -1898.56 8.73151 -4.99827 36.568 -2159.44 31.808 29.0127 47.0679 -2251.39 ENERGY: 1968 159.5338 510.4264 1582.9657 17.7162 -257498.1211 26141.6726 50.6289 0.0000 0.0000 -229035.1776 0.0000 -229035.1776 -229035.1776 0.0000 19549.5494 -2103.1306 609237.9502 19549.5494 -2103.1306 LINE MINIMIZER BRACKET: DX 0.00129642 0.00107676 DU -13.0041 8.94593 DUDX -20122.3 -49.3076 16764.6 PRESSURE: 1969 19454.9 15.0671 -9.34291 39.2877 19553.7 39.1796 3.61282 26.001 19641.2 GPRESSURE: 1969 -1898 8.39929 -5.58165 36.3504 -2159.75 31.8761 28.7446 46.9323 -2251.28 ENERGY: 1969 160.1164 510.6745 1582.9828 17.7344 -257499.7384 26142.4782 50.6351 0.0000 0.0000 -229035.1168 0.0000 -229035.1168 -229035.1168 0.0000 19549.9534 -2103.0123 609237.9502 19549.9534 -2103.0123 LINE MINIMIZER BRACKET: DX 0.00129642 0.000107676 DU -13.0041 0.0607303 DUDX -20122.3 -49.3076 1625.79 PRESSURE: 1970 19454.2 15.2501 -8.96535 39.5082 19553.7 39.2872 3.97901 26.1012 19640.9 GPRESSURE: 1970 -1898.5 8.71353 -5.05932 36.562 -2159.48 31.8048 28.9837 47.0448 -2251.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 159.5883 510.4491 1582.9673 17.7178 -257498.3142 26141.7556 50.6295 0.0000 0.0000 -229035.2067 0.0000 -229035.2067 -229035.2067 0.0000 19549.5883 -2103.1196 609237.9502 19549.5883 -2103.1196 LINE MINIMIZER BRACKET: DX 1.07676e-05 9.69081e-05 DU -0.0291004 0.0898306 DUDX -49.3076 118.245 1625.79 PRESSURE: 1971 19454.2 15.2575 -8.95821 39.5155 19553.7 39.2841 3.98624 26.0978 19640.9 GPRESSURE: 1971 -1898.51 8.72366 -5.05115 36.5694 -2159.49 31.7996 28.9908 47.0414 -2251.38 ENERGY: 1971 159.5828 510.4468 1582.9672 17.7176 -257498.3220 26141.7451 50.6294 0.0000 0.0000 -229035.2331 0.0000 -229035.2331 -229035.2331 0.0000 19549.5797 -2103.1251 609237.9502 19549.5797 -2103.1251 LINE MINIMIZER BRACKET: DX 9.69081e-06 1.07676e-06 DU -0.0555796 0.0264792 DUDX -49.3076 101.335 118.245 PRESSURE: 1972 19454.2 15.2574 -8.95664 39.5157 19553.7 39.2976 3.98807 26.1108 19640.9 GPRESSURE: 1972 -1898.52 8.72612 -5.04864 36.57 -2159.49 31.8118 28.9884 47.0566 -2251.39 ENERGY: 1972 159.5779 510.4447 1582.9670 17.7175 -257498.3124 26141.7300 50.6294 0.0000 0.0000 -229035.2460 0.0000 -229035.2460 -229035.2460 0.0000 19549.5699 -2103.1313 609237.9502 19549.5699 -2103.1313 LINE MINIMIZER BRACKET: DX 8.72173e-06 9.69081e-07 DU -0.0684529 0.0128733 DUDX -49.3076 86.1629 101.335 PRESSURE: 1973 19454.2 15.2591 -8.95024 39.5173 19553.7 39.2942 3.99517 26.1069 19640.9 GPRESSURE: 1973 -1898.51 8.72667 -5.04148 36.5702 -2159.48 31.8082 28.9956 47.052 -2251.39 ENERGY: 1973 159.5734 510.4429 1582.9669 17.7173 -257498.2928 26141.7258 50.6293 0.0000 0.0000 -229035.2371 0.0000 -229035.2371 -229035.2371 0.0000 19549.5697 -2103.1301 609237.9502 19549.5697 -2103.1301 LINE MINIMIZER BRACKET: DX 8.72173e-07 9.69081e-07 DU -0.00887591 0.0128733 DUDX 72.841 86.1629 101.335 PRESSURE: 1974 19454.2 15.2574 -8.95655 39.5157 19553.7 39.2975 3.98804 26.1107 19640.9 GPRESSURE: 1974 -1898.52 8.72616 -5.04856 36.5699 -2159.49 31.8117 28.9884 47.0565 -2251.39 ENERGY: 1974 159.5779 510.4447 1582.9670 17.7175 -257498.3125 26141.7300 50.6294 0.0000 0.0000 -229035.2460 0.0000 -229035.2460 -229035.2460 0.0000 19549.5698 -2103.1314 609237.9502 19549.5698 -2103.1314 LINE MINIMIZER REDUCING GRADIENT FROM 22129.7 TO 22.1297 PRESSURE: 1975 19452.3 13.835 -12.5033 37.4862 19555.4 30.5944 0.882257 17.5864 19652.1 GPRESSURE: 1975 -1909.62 7.31212 -7.22703 36.0884 -2160.56 20.5644 26.312 40.5226 -2242.19 ENERGY: 1975 163.6071 515.5928 1582.6356 17.3487 -257531.3557 26159.2506 50.7643 0.0000 0.0000 -229042.1566 0.0000 -229042.1566 -229042.1566 0.0000 19553.2787 -2104.1250 609237.9502 19553.2787 -2104.1250 PRESSURE: 1976 19449.5 12.0244 -15.9935 35.0678 19556.7 21.8387 -2.16637 9.00993 19663 GPRESSURE: 1976 -1920.72 6.01636 -9.71768 35.5803 -2161.74 9.10256 23.3468 33.7525 -2233.49 ENERGY: 1976 201.3770 542.1000 1583.5417 19.4190 -257552.7618 26184.5260 51.0067 0.0000 0.0000 -228970.7914 0.0000 -228970.7914 -228970.7914 0.0000 19556.3729 -2105.3188 609237.9502 19556.3729 -2105.3188 LINE MINIMIZER BRACKET: DX 0.00206649 0.00206649 DU -6.91056 71.3653 DUDX -22129.7 15500.1 53687.9 PRESSURE: 1977 19453.2 14.4774 -11.0569 38.3771 19554.8 34.1811 2.14821 21.0991 19647.6 GPRESSURE: 1977 -1905.03 7.89224 -6.29048 36.3026 -2160.07 25.216 27.4375 43.2389 -2245.87 ENERGY: 1977 157.8669 510.8792 1582.6187 17.2002 -257519.1681 26151.1594 50.6958 0.0000 0.0000 -229048.7479 0.0000 -229048.7479 -229048.7479 0.0000 19551.8539 -2103.6593 609237.9502 19551.8539 -2103.6593 LINE MINIMIZER BRACKET: DX 0.00121661 0.000849885 DU -13.5019 6.5913 DUDX -22129.7 -50.7025 15500.1 PRESSURE: 1978 19453.1 14.4153 -11.1917 38.2896 19554.8 33.8233 2.0319 20.7481 19648.1 GPRESSURE: 1978 -1905.49 7.83555 -6.37262 36.2795 -2160.12 24.7503 27.3375 42.9687 -2245.5 ENERGY: 1978 158.1841 511.1868 1582.6108 17.1963 -257520.4861 26151.9103 50.7018 0.0000 0.0000 -229048.6960 0.0000 -229048.6960 -229048.6960 0.0000 19552.0001 -2103.7065 609237.9502 19552.0001 -2103.7065 LINE MINIMIZER BRACKET: DX 0.00121661 8.49885e-05 DU -13.5019 0.0519089 DUDX -22129.7 -50.7025 1499.14 PRESSURE: 1979 19453.2 14.4748 -11.0715 38.3712 19554.8 34.1415 2.13508 21.0586 19647.7 GPRESSURE: 1979 -1905.07 7.89193 -6.30236 36.303 -2160.07 25.1632 27.4265 43.2058 -2245.83 ENERGY: 1979 157.8961 510.9083 1582.6178 17.1997 -257519.2778 26151.2413 50.6964 0.0000 0.0000 -229048.7183 0.0000 -229048.7183 -229048.7183 0.0000 19551.8769 -2103.6570 609237.9502 19551.8769 -2103.6570 LINE MINIMIZER BRACKET: DX 0.00121661 8.49885e-06 DU -13.5019 0.0295716 DUDX -22129.7 -50.7025 104.199 PRESSURE: 1980 19453.2 14.4776 -11.0584 38.3769 19554.8 34.1738 2.14522 21.0935 19647.6 GPRESSURE: 1980 -1903.94 8.45408 -6.30227 34.538 -2160.31 26.421 27.3514 42.167 -2245.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 157.8698 510.8821 1582.6186 17.2002 -257519.1631 26151.1648 50.6958 0.0000 0.0000 -229048.7318 0.0000 -229048.7318 -229048.7318 0.0000 19551.8580 -2103.2832 609237.9502 19551.8580 -2103.2832 LINE MINIMIZER BRACKET: DX 0.00121661 8.49885e-07 DU -13.5019 0.0160766 DUDX -22129.7 -50.7025 -35.2127 PRESSURE: 1981 19453.2 14.4769 -11.0567 38.3771 19554.8 34.1814 2.14849 21.1003 19647.6 GPRESSURE: 1981 -1903.94 8.45472 -6.29976 34.5369 -2160.31 26.4301 27.3533 42.173 -2245.61 ENERGY: 1981 157.8669 510.8792 1582.6187 17.2002 -257519.1682 26151.1594 50.6958 0.0000 0.0000 -229048.7480 0.0000 -229048.7480 -229048.7480 0.0000 19551.8538 -2103.2850 609237.9502 19551.8538 -2103.2850 LINE MINIMIZER REDUCING GRADIENT FROM 20396 TO 20.396 PRESSURE: 1982 19463.4 14.9714 -5.15812 38.5607 19553.6 36.0922 8.62719 23.0785 19645.8 GPRESSURE: 1982 -1898.06 13.2294 1.78962 33.2891 -2153.33 26.1564 33.0267 46.7245 -2252.61 ENERGY: 1982 164.1028 515.3601 1582.3507 17.4846 -257553.6983 26167.0372 50.7981 0.0000 0.0000 -229056.5647 0.0000 -229056.5647 -229056.5647 0.0000 19554.2621 -2101.3317 609237.9502 19554.2621 -2101.3317 PRESSURE: 1983 19472.4 16.0594 0.868909 39.3392 19553 37.8064 15.2374 24.8578 19642.8 GPRESSURE: 1983 -1893.03 18.9005 9.8276 32.8365 -2146.17 25.3269 38.7268 50.7817 -2260.42 ENERGY: 1983 202.4514 539.4448 1583.5656 20.2382 -257577.2384 26190.3902 51.0113 0.0000 0.0000 -228990.1369 0.0000 -228990.1369 -228990.1369 0.0000 19556.0758 -2099.8748 609237.9502 19556.0758 -2099.8748 LINE MINIMIZER BRACKET: DX 0.00218146 0.00218146 DU -7.81672 66.4279 DUDX -20396 13315.2 47820.6 PRESSURE: 1984 19459.6 14.7025 -7.50109 38.4148 19554 35.3681 6.05637 22.3281 19646.7 GPRESSURE: 1984 -1900.26 11.2278 -1.39947 33.682 -2156.06 26.3381 30.7855 44.9998 -2249.71 ENERGY: 1984 157.8454 511.2427 1582.2800 17.0750 -257541.3845 26159.9411 50.7446 0.0000 0.0000 -229062.2558 0.0000 -229062.2558 -229062.2558 0.0000 19553.4137 -2102.0109 609237.9502 19553.4137 -2102.0109 LINE MINIMIZER BRACKET: DX 0.00132202 0.000859445 DU -13.5078 5.69108 DUDX -20396 -67.9894 13315.2 PRESSURE: 1985 19459.9 14.7306 -7.26891 38.4297 19554 35.4318 6.31223 22.3935 19646.6 GPRESSURE: 1985 -1900.04 11.4262 -1.07776 33.6425 -2155.79 26.3133 31.0092 45.1645 -2250.01 ENERGY: 1985 158.2477 511.5164 1582.2767 17.0986 -257542.7130 26160.6007 50.7491 0.0000 0.0000 -229062.2237 0.0000 -229062.2237 -229062.2237 0.0000 19553.4987 -2101.9458 609237.9502 19553.4987 -2101.9458 LINE MINIMIZER BRACKET: DX 0.00132202 8.59445e-05 DU -13.5078 0.0321071 DUDX -20396 -67.9894 1263.86 PRESSURE: 1986 19459.6 14.719 -7.47554 38.4297 19554 35.378 6.08425 22.3388 19646.7 GPRESSURE: 1986 -1900.24 11.2611 -1.36563 33.694 -2156.04 26.3406 30.8105 45.0202 -2249.73 ENERGY: 1986 157.8834 511.2687 1582.2796 17.0772 -257541.5155 26160.0085 50.7450 0.0000 0.0000 -229062.2532 0.0000 -229062.2532 -229062.2532 0.0000 19553.4249 -2102.0029 609237.9502 19553.4249 -2102.0029 LINE MINIMIZER BRACKET: DX 0.00132202 8.59445e-06 DU -13.5078 0.00262611 DUDX -20396 -67.9894 65.1568 PRESSURE: 1987 19459.6 14.7059 -7.49534 38.4178 19554 35.3675 6.06235 22.3287 19646.7 GPRESSURE: 1987 -1900.26 11.2322 -1.39414 33.686 -2156.06 26.3355 30.7923 45.002 -2249.72 ENERGY: 1987 157.8491 511.2453 1582.2800 17.0752 -257541.4130 26159.9483 50.7446 0.0000 0.0000 -229062.2704 0.0000 -229062.2704 -229062.2704 0.0000 19553.4124 -2102.0134 609237.9502 19553.4124 -2102.0134 LINE MINIMIZER BRACKET: DX 8.59445e-07 7.73501e-06 DU -0.0146117 0.0172378 DUDX -67.9894 -54.8104 65.1568 PRESSURE: 1988 19459.6 14.7097 -7.48927 38.422 19554 35.3675 6.0678 22.3267 19646.7 GPRESSURE: 1988 -1900.26 11.238 -1.38502 33.6898 -2156.06 26.3346 30.7966 45.0005 -2249.72 ENERGY: 1988 157.8525 511.2476 1582.2799 17.0754 -257541.4186 26159.9492 50.7446 0.0000 0.0000 -229062.2692 0.0000 -229062.2692 -229062.2692 0.0000 19553.4128 -2102.0132 609237.9502 19553.4128 -2102.0132 LINE MINIMIZER BRACKET: DX 8.59445e-07 7.73501e-07 DU -0.0146117 0.0011789 DUDX -67.9894 -54.8104 -42.8313 PRESSURE: 1989 19459.6 14.706 -7.49549 38.4178 19554 35.3676 6.0622 22.3288 19646.7 GPRESSURE: 1989 -1900.26 11.2323 -1.39429 33.686 -2156.06 26.3355 30.7922 45.0022 -2249.72 ENERGY: 1989 157.8491 511.2453 1582.2800 17.0752 -257541.4128 26159.9483 50.7446 0.0000 0.0000 -229062.2703 0.0000 -229062.2703 -229062.2703 0.0000 19553.4126 -2102.0133 609237.9502 19553.4126 -2102.0133 LINE MINIMIZER REDUCING GRADIENT FROM 20160.1 TO 20.1601 PRESSURE: 1990 19472.5 14.7592 -5.04696 38.3434 19567.9 34.236 9.11514 21.0995 19649.7 GPRESSURE: 1990 -1882.01 13.2417 -1.92824 33.3021 -2135.72 21.7617 29.553 44.8596 -2250.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 168.0023 515.4371 1582.5692 17.2953 -257574.3986 26174.8822 50.8314 0.0000 0.0000 -229065.3811 0.0000 -229065.3811 -229065.3811 0.0000 19563.3976 -2089.4634 609237.9502 19563.3976 -2089.4634 PRESSURE: 1991 19484.9 13.9543 -2.18781 37.4105 19581.1 32.7992 12.5778 19.5671 19651.1 GPRESSURE: 1991 -1863.99 14.868 -2.47456 32.369 -2115.89 16.6289 28.4208 44.3277 -2253.93 ENERGY: 1991 216.5200 540.8727 1584.3039 19.4778 -257596.6015 26197.3885 51.0317 0.0000 0.0000 -228987.0069 0.0000 -228987.0069 -228987.0069 0.0000 19572.4005 -2077.9352 609237.9502 19572.4005 -2077.9352 LINE MINIMIZER BRACKET: DX 0.00215232 0.00215232 DU -3.1109 78.3743 DUDX -20160.1 17406.9 55542 PRESSURE: 1992 19466.7 14.8449 -6.22636 38.486 19561.6 34.7728 7.65743 21.6817 19648.6 GPRESSURE: 1992 -1890.39 12.3507 -1.65167 33.5369 -2145.04 23.9367 30.1284 44.9584 -2249.9 ENERGY: 1992 158.5349 510.8723 1582.2384 16.9621 -257560.4944 26167.1091 50.7772 0.0000 0.0000 -229074.0005 0.0000 -229074.0005 -229074.0005 0.0000 19558.9322 -2095.1091 609237.9502 19558.9322 -2095.1091 LINE MINIMIZER BRACKET: DX 0.00115867 0.000993653 DU -11.7302 8.61933 DUDX -20160.1 -33.2902 17406.9 PRESSURE: 1993 19467.2 14.8405 -6.12691 38.4787 19562.2 34.72 7.78396 21.624 19648.7 GPRESSURE: 1993 -1889.55 12.4376 -1.69372 33.5142 -2144.11 23.7209 30.0534 44.9507 -2249.92 ENERGY: 1993 159.1128 511.1240 1582.2565 16.9771 -257561.9803 26167.8133 50.7815 0.0000 0.0000 -229073.9150 0.0000 -229073.9150 -229073.9150 0.0000 19559.3939 -2094.5295 609237.9502 19559.3939 -2094.5295 LINE MINIMIZER BRACKET: DX 0.00115867 9.93653e-05 DU -11.7302 0.0855113 DUDX -20160.1 -33.2902 1703.14 PRESSURE: 1994 19466.7 14.8524 -6.22396 38.4946 19561.6 34.7724 7.66164 21.6816 19648.6 GPRESSURE: 1994 -1890.29 12.3673 -1.66532 33.5454 -2144.96 23.924 30.1116 44.9622 -2249.89 ENERGY: 1994 158.5890 510.8954 1582.2401 16.9634 -257560.6234 26167.1792 50.7776 0.0000 0.0000 -229073.9787 0.0000 -229073.9787 -229073.9787 0.0000 19558.9821 -2095.0477 609237.9502 19558.9821 -2095.0477 LINE MINIMIZER BRACKET: DX 0.00115867 9.93653e-06 DU -11.7302 0.0217347 DUDX -20160.1 -33.2902 140.323 PRESSURE: 1995 19466.7 14.8459 -6.22653 38.4881 19561.6 34.7706 7.65713 21.6776 19648.6 GPRESSURE: 1995 -1890.38 12.3511 -1.65424 33.5381 -2145.03 23.9337 30.1244 44.955 -2249.9 ENERGY: 1995 158.5403 510.8746 1582.2386 16.9622 -257560.5059 26167.1192 50.7772 0.0000 0.0000 -229073.9939 0.0000 -229073.9939 -229073.9939 0.0000 19558.9381 -2095.1022 609237.9502 19558.9381 -2095.1022 LINE MINIMIZER BRACKET: DX 0.00115867 9.93653e-07 DU -11.7302 0.00659713 DUDX -20160.1 -33.2902 -15.9105 PRESSURE: 1996 19466.7 14.8448 -6.22621 38.486 19561.6 34.7728 7.65736 21.6816 19648.6 GPRESSURE: 1996 -1890.39 12.3506 -1.65149 33.537 -2145.04 23.9368 30.1283 44.9583 -2249.9 ENERGY: 1996 158.5349 510.8723 1582.2384 16.9621 -257560.4938 26167.1091 50.7772 0.0000 0.0000 -229073.9998 0.0000 -229073.9998 -229073.9998 0.0000 19558.9325 -2095.1088 609237.9502 19558.9325 -2095.1088 LINE MINIMIZER REDUCING GRADIENT FROM 20439.2 TO 20.4392 PRESSURE: 1997 19470.9 9.51878 0.898811 33.0096 19565.5 29.3765 15.1456 16.1122 19660.6 GPRESSURE: 1997 -1885.47 6.4695 4.79927 26.7338 -2147.83 13.7286 37.1034 39.8626 -2239.99 ENERGY: 1997 168.9424 515.4165 1583.1704 17.2909 -257596.4964 26183.3109 50.8661 0.0000 0.0000 -229077.4992 0.0000 -229077.4992 -229077.4992 0.0000 19565.6897 -2091.0949 609237.9502 19565.6897 -2091.0949 PRESSURE: 1998 19473 4.63411 7.40677 27.9713 19568.7 23.6735 22.0187 10.2382 19672.4 GPRESSURE: 1998 -1882.21 1.10508 10.4184 20.4108 -2151.79 2.99155 43.2604 34.2776 -2230.37 ENERGY: 1998 216.3019 539.3286 1585.4791 20.3654 -257621.8160 26207.1097 51.0580 0.0000 0.0000 -229002.1734 0.0000 -229002.1734 -229002.1734 0.0000 19571.3638 -2088.1258 609237.9502 19571.3638 -2088.1258 LINE MINIMIZER BRACKET: DX 0.00208585 0.00208585 DU -3.49934 75.3258 DUDX -20439.2 17149.5 55133.8 PRESSURE: 1999 19469.3 11.8769 -2.2815 35.4358 19563.9 31.8582 11.7996 18.6731 19655.2 GPRESSURE: 1999 -1887.47 9.06402 1.95631 29.7569 -2146.37 18.4364 34.019 42.244 -2244.39 ENERGY: 1999 159.6170 510.9368 1582.5635 16.8022 -257581.3379 26175.0455 50.8129 0.0000 0.0000 -229085.5599 0.0000 -229085.5599 -229085.5599 0.0000 19562.7949 -2092.7448 609237.9502 19562.7949 -2092.7448 LINE MINIMIZER BRACKET: DX 0.00113586 0.000949992 DU -11.56 8.0607 DUDX -20439.2 -31.0525 17149.5 PRESSURE: 2000 19469.3 11.8758 -2.2811 35.4365 19563.9 31.8593 11.7996 18.673 19655.2 GPRESSURE: 2000 -1886.66 9.32063 3.22946 33.7053 -2150.27 18.3835 34.4681 42.7707 -2246.58 TIMING: 2000 CPU: 6.43662, 0.00316825/step Wall: 6.43662, 0.00316825/step, 0 hours remaining, 213.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 159.6170 510.9368 1582.5635 16.8022 -257581.3418 26175.0457 50.8129 0.0000 0.0000 -229085.5636 0.0000 -229085.5636 -229085.5636 0.0000 19562.7952 -2094.5025 609237.9502 19562.7952 -2094.5025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE Minimization.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.063 seconds, 213.754 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.004 seconds, 213.766 MB of memory in use WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 2000 CLOSING COORDINATE DCD FILE Minimization.dcd The last position output (seq=-2) takes 0.222 seconds, 213.766 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 The last velocity output (seq=-2) takes 0.150 seconds, 213.785 MB of memory in use ==================================================== WallClock: 12.355588 CPUTime: 12.355588 Memory: 213.785156 MB [Partition 0][Node 0] End of program Application 48675924 resources: utime ~1938s, stime ~40s, Rss ~222872, inblocks ~412267, outblocks ~694317