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 5 physical rank 5 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 3 physical rank 3 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 0.0302195 s Pe 9 physical rank 2 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 13 physical rank 6 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: 38.1602 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_with_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 -1.95766 -0.551184 0.692551 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 1475258658 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_with_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_with_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: 1.37605 Info: Reading pdb file HIVprotease_with_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.151 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57267 ATOMS Info: 39241 BONDS Info: 24072 ANGLES Info: 8937 DIHEDRALS Info: 561 IMPROPERS Info: 202 CROSSTERMS Info: 0 EXCLUSIONS Info: 835 CONSTRAINTS Info: 55544 RIGID BONDS Info: 116257 DEGREES OF FREEDOM Info: 19667 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19667 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 349457 amu Info: TOTAL CHARGE = 2.40654e-06 e Info: MASS DENSITY = 0.952502 g/cm^3 Info: ATOM DENSITY = 0.0939978 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 4.367 s, 166.789 MB of memory in use Info: Startup phase 0 took 0.000369714 s, 166.965 MB of memory in use Info: ADDED 72107 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0947764 s, 177.492 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 0.0103203 s, 183.117 MB of memory in use Info: Startup phase 3 took 0.000244336 s, 183.363 MB of memory in use Info: Startup phase 4 took 0.00151114 s, 185.07 MB of memory in use Info: Startup phase 5 took 0.000208322 s, 185.285 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 (119) HAS 369 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 0.0374684 s, 195.84 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 0.617092 s, 196.363 MB of memory in use Info: Startup phase 8 took 0.0028915 s, 194.703 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0199559 s, 194.961 MB of memory in use Info: CREATING 6430 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 258 unique exclusion lists needing 756 bytes Pe 3 hosts 0 local and 6 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 4 hosts 0 local and 9 remote patches for pe 4 Pe 6 hosts 0 local and 8 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 5 hosts 0 local and 4 remote patches for pe 4 Pe 8 hosts 0 local and 10 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 7 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 12 hosts 0 local and 8 remote patches for pe 7 Pe 11 hosts 0 local and 5 remote patches for pe 7 Info: Startup phase 10 took 0.0277035 s, 198.168 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 0.000433023 s, 198.277 MB of memory in use Info: Startup phase 12 took 0.000118669 s, 198.277 MB of memory in use Info: Finished startup at 5.1801 s, 198.281 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 1.5024e+06 -94284.6 -27712.1 -94286.9 783064 284774 -27709.8 284776 379122 GPRESSURE: 0 1.51719e+06 -138268 -42701.8 -70768.3 784688 327830 -19734.2 301646 380142 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: 0 538.4501 663.8896 1690.7351 15.1628 -176660.5574 2340288.0206 0.0000 0.0000 0.0000 2166535.7008 0.0000 2166535.7008 2166535.7008 0.0000 888196.0449 894008.2924 609237.9502 888196.0449 894008.2924 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 106 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 740552 -32088.1 -241334 -32089.7 162871 77308.7 -241335 77308.8 248875 GPRESSURE: 1 748500 -56722.5 -253180 -30843.6 138649 85372.9 -256488 90559.4 229767 ENERGY: 1 550.0066 666.6687 1690.9932 15.2632 -176842.3273 931821.4642 0.0000 0.0000 0.0000 757902.0687 0.0000 757902.0687 757902.0687 0.0000 384099.3240 372305.1688 609237.9502 384099.3240 372305.1688 MINIMIZER SLOWLY MOVING 55 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 252842 -15065.1 -106956 -15064.1 49846.3 16560.7 -106955 16560.8 103497 GPRESSURE: 2 234396 -22317.8 -110852 -16421.4 20794.2 18207.9 -112970 20976.2 75108.2 ENERGY: 2 580.5337 676.0718 1691.6860 15.7065 -176912.8412 275000.8906 0.0000 0.0000 0.0000 101052.0473 0.0000 101052.0473 101052.0473 0.0000 135394.9335 110099.5017 609237.9502 135394.9335 110099.5017 MINIMIZER SLOWLY MOVING 31 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 60623.8 -2042.53 -13495.6 -2042.55 31322.6 1767.96 -13495.7 1767.94 37493.7 GPRESSURE: 3 32250.1 -2721.69 -14372.1 -3099.22 1112.28 2300.23 -14226.2 2627.45 6527.44 ENERGY: 3 596.9021 686.2908 1692.3373 15.7075 -176953.9364 72785.3733 0.0000 0.0000 0.0000 -101177.3253 0.0000 -101177.3253 -101177.3253 0.0000 43146.6920 13296.6017 609237.9502 43146.6920 13296.6017 MINIMIZER SLOWLY MOVING 16 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 34013.3 -168.98 -1883.89 -168.964 28145.6 -400.041 -1883.89 -400.051 28877.5 GPRESSURE: 4 3788.41 -25.492 -2470.26 -863.671 -2381.06 127.692 -2115.33 72.7988 -2391.33 ENERGY: 4 613.1874 694.2168 1692.7883 15.5858 -176966.6268 44693.8219 0.0000 0.0000 0.0000 -129257.0265 0.0000 -129257.0265 -129257.0265 0.0000 30345.4385 -327.9950 609237.9502 30345.4385 -327.9950 MINIMIZER SLOWLY MOVING 7 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 29378.9 126.917 127.973 126.921 27774.9 -797.326 127.96 -797.343 27439.4 GPRESSURE: 5 -1248.45 371.433 -351.908 -568.916 -2772.68 -300.497 -34.2062 -387.268 -3878.19 ENERGY: 5 628.6879 705.6030 1693.7605 15.4871 -176973.0193 40012.6105 0.0000 0.0000 0.0000 -133916.8703 0.0000 -133916.8703 -133916.8703 0.0000 28197.7119 -2633.1041 609237.9502 28197.7119 -2633.1041 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 28687 201.815 563.239 201.819 27775.3 -837.657 563.226 -837.673 27171.7 GPRESSURE: 6 -1941.82 488.299 93.6857 -482.78 -2769.35 -343.305 411.438 -447.284 -4153.94 ENERGY: 6 628.6879 705.6030 1693.7605 15.4871 -176978.9152 39317.2769 0.0000 0.0000 0.0000 -134618.0997 0.0000 -134618.0997 -134618.0997 0.0000 27877.9877 -2955.0359 609237.9502 27877.9877 -2955.0359 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.75347e+08 TO 375347 PRESSURE: 7 24690.2 169.61 279.346 169.578 24286.5 -907.478 279.403 -907.437 23753.4 GPRESSURE: 7 9093.67 457.309 506.05 -144.163 8454.47 -815.68 210.115 -917.136 7730.56 ENERGY: 7 551.2732 684.5560 1693.5208 15.2144 -177103.6501 31479.9741 0.0088 0.0000 0.0000 -142679.1028 0.0000 -142679.1028 -142679.1028 0.0000 24243.3488 8426.2307 609237.9502 24243.3488 8426.2307 PRESSURE: 8 22409.4 134.167 118.189 134.097 22243.9 -888.527 118.317 -888.436 21883 GPRESSURE: 8 6887.93 365.85 367.868 -97.823 6392.59 -786.558 -88.3649 -838.559 5814.35 ENERGY: 8 481.7570 669.3664 1693.4599 15.1118 -177235.4659 27050.5083 0.0351 0.0000 0.0000 -147325.2275 0.0000 -147325.2275 -147325.2275 0.0000 22178.7741 6364.9575 609237.9502 22178.7741 6364.9575 PRESSURE: 9 21008.3 110.477 32.4555 110.369 20962.8 -835.705 32.6519 -835.562 20735 GPRESSURE: 9 5527.81 315.82 274.207 -77.077 5107.87 -740.136 -230.548 -728.759 4688.16 ENERGY: 9 420.2836 659.7902 1693.5638 15.1835 -177374.9493 24328.1527 0.0789 0.0000 0.0000 -150257.8965 0.0000 -150257.8965 -150257.8965 0.0000 20902.0415 5107.9485 609237.9502 20902.0415 5107.9485 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.00273e+07 TO 20027.3 PRESSURE: 10 19323.1 129.434 32.938 129.224 19354.5 -639.189 33.3745 -638.949 19200.7 GPRESSURE: 10 3852.91 324.645 262.89 -46.0211 3546.94 -554.707 -234.218 -470.947 3213.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 197.6040 598.8583 1690.4472 13.9189 -178249.1156 21009.2275 0.4179 0.0000 0.0000 -154738.6417 0.0000 -154738.6417 -154738.6417 0.0000 19292.7873 3537.8161 609237.9502 19292.7873 3537.8161 PRESSURE: 11 18272 165.291 26.1007 164.974 18357.4 -545.57 26.7758 -545.235 18254.5 GPRESSURE: 11 2783.77 359.614 243.313 -3.49513 2541.77 -467.056 -242.768 -342.427 2281.33 ENERGY: 11 146.2488 592.9757 1688.4676 14.0568 -179079.9732 19038.2455 1.0329 0.0000 0.0000 -157598.9461 0.0000 -157598.9461 -157598.9461 0.0000 18294.6581 2535.6245 609237.9502 18294.6581 2535.6245 PRESSURE: 12 17576.8 206.106 14.875 205.687 17707.3 -505.942 15.7875 -505.511 17636.6 GPRESSURE: 12 2058.07 404.442 220.5 41.8058 1860.45 -432.151 -253.366 -279.988 1656.98 ENERGY: 12 271.4054 638.2035 1687.6710 15.9252 -179867.3213 17836.4275 1.9237 0.0000 0.0000 -159415.7649 0.0000 -159415.7649 -159415.7649 0.0000 17640.2347 1858.5029 609237.9502 17640.2347 1858.5029 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.06918e+06 TO 5069.18 PRESSURE: 13 17333 202.879 32.5141 202.358 17408.7 -489.083 33.5559 -488.565 17369.8 GPRESSURE: 13 1760.51 392.238 221.18 34.8786 1495.22 -419.483 -230.13 -261.5 1331.78 ENERGY: 13 118.1947 576.4163 1687.0251 15.1934 -180704.2716 17304.2673 1.3545 0.0000 0.0000 -161001.8204 0.0000 -161001.8204 -161001.8204 0.0000 17370.4663 1529.1687 609237.9502 17370.4663 1529.1687 PRESSURE: 14 17102.3 189.891 46.4579 189.267 17111.6 -477.868 47.6284 -477.265 17108.8 GPRESSURE: 14 1477.03 371.682 220.241 20.0057 1132.42 -412.928 -209.691 -250.512 1010.1 ENERGY: 14 214.2455 563.2392 1686.9911 15.6226 -181518.2560 16836.6652 1.0387 0.0000 0.0000 -162200.4537 0.0000 -162200.4537 -162200.4537 0.0000 17107.5691 1206.5134 609237.9502 17107.5691 1206.5134 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.86017e+06 TO 3860.17 PRESSURE: 15 16892.6 206.452 46.7506 205.769 16941.9 -461.842 47.8878 -461.147 16929.8 GPRESSURE: 15 1223.99 388.393 213.262 33.4388 930.537 -392.85 -200.306 -227.792 800.099 ENERGY: 15 116.2610 550.0647 1685.4796 16.6412 -182238.0547 16502.5298 1.3486 0.0000 0.0000 -163365.7298 0.0000 -163365.7298 -163365.7298 0.0000 16921.4204 984.8756 609237.9502 16921.4204 984.8756 PRESSURE: 16 16684.4 217.789 43.5444 217.045 16764.4 -449.078 44.6495 -448.293 16750.7 GPRESSURE: 16 973.147 400.455 202.78 42.3321 721.714 -375.835 -194.237 -208.148 589.928 ENERGY: 16 173.6691 562.0074 1684.1953 17.8651 -182940.0258 16193.2290 1.7502 0.0000 0.0000 -164307.3098 0.0000 -164307.3098 -164307.3098 0.0000 16733.1791 761.5963 609237.9502 16733.1791 761.5963 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.1958e+06 TO 3195.8 PRESSURE: 17 16477.7 221.345 46.9078 220.422 16514.1 -444.144 48.0926 -443.339 16517.5 GPRESSURE: 17 705.795 398.412 194.491 46.9783 395.016 -375.318 -182.093 -203.889 290.356 ENERGY: 17 114.1600 536.2773 1684.0514 18.3926 -183810.4901 15841.8307 1.7109 0.0000 0.0000 -165614.0671 0.0000 -165614.0671 -165614.0671 0.0000 16503.1224 463.7223 609237.9502 16503.1224 463.7223 PRESSURE: 18 16272.9 220.365 43.1082 219.266 16248.3 -446.542 44.3687 -445.718 16281.5 GPRESSURE: 18 439.762 394.668 179.458 49.7105 54.2426 -380.6 -176.534 -205.369 -11.7073 ENERGY: 18 282.0203 541.7461 1684.3044 19.2157 -184653.9513 15519.8070 1.7534 0.0000 0.0000 -166605.1044 0.0000 -166605.1044 -166605.1044 0.0000 16267.5658 160.7659 609237.9502 16267.5658 160.7659 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.52912e+06 TO 3529.12 PRESSURE: 19 16191.8 220.333 51.771 219.117 16221.8 -427.024 52.9623 -426.199 16233.4 GPRESSURE: 19 336.039 393.612 184.491 45.1724 14.4231 -357.825 -162.047 -180.59 -73.6597 ENERGY: 19 121.4392 528.7460 1683.7555 19.4096 -185086.9626 15373.0211 1.8996 0.0000 0.0000 -167358.6916 0.0000 -167358.6916 -167358.6916 0.0000 16215.6663 92.2673 609237.9502 16215.6663 92.2673 LDB: ============= START OF LOAD BALANCING ============== 5.27472 LDB: ============== END OF LOAD BALANCING =============== 5.2749 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.27684 PRESSURE: 20 16101.6 218.5 54.3459 217.167 16174 -413.132 55.4645 -412.308 16174.2 GPRESSURE: 20 217.573 395.729 184.404 41.1862 -47.0445 -345.949 -153.584 -162.864 -148.211 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 155.4193 538.1185 1683.2674 19.6820 -185513.1296 15232.6252 2.0909 0.0000 0.0000 -167881.9263 0.0000 -167881.9263 -167881.9263 0.0000 16149.9104 7.4390 609237.9502 16149.9104 7.4390 PRESSURE: 21 16002.2 214.915 50.9089 213.466 16104.1 -404.931 51.9581 -404.106 16103.4 GPRESSURE: 21 95.3225 391.926 177.834 33.8705 -128.723 -333.602 -150.643 -148.402 -233.707 ENERGY: 21 388.1062 566.9790 1682.8439 20.0183 -185932.6191 15098.2804 2.3273 0.0000 0.0000 -168174.0641 0.0000 -168174.0641 -168174.0641 0.0000 16069.9257 -89.0358 609237.9502 16069.9257 -89.0358 PRESSURE: 22 15893.7 209.693 41.4873 208.127 16011.9 -402.445 42.4647 -401.62 16021 GPRESSURE: 22 -36.3124 386.95 165.538 25.3274 -232.131 -326.513 -153.433 -139.13 -331.288 ENERGY: 22 822.7413 612.9884 1682.4945 20.4117 -186345.1477 14969.7526 2.6088 0.0000 0.0000 -168234.1504 0.0000 -168234.1504 -168234.1504 0.0000 15975.5326 -199.9105 609237.9502 15975.5326 -199.9105 PRESSURE: 23 15775.9 203.038 26.3615 201.355 15896.8 -405.709 27.2669 -404.884 15926.6 GPRESSURE: 23 -177.944 381.215 147.691 16.0647 -357.871 -324.71 -160.672 -135.431 -441.227 ENERGY: 23 1461.3774 674.4747 1682.2419 20.8588 -186751.8509 14846.8656 2.9355 0.0000 0.0000 -168063.0970 0.0000 -168063.0970 -168063.0970 0.0000 15866.4243 -325.6808 609237.9502 15866.4243 -325.6808 LINE MINIMIZER BRACKET: DX 0.000247105 0.000247105 DU -60.0864 171.053 DUDX -717060 221060 1.15944e+06 PRESSURE: 24 15920.4 211.081 44.2735 209.543 16035.9 -402.516 45.267 -401.691 16041.7 GPRESSURE: 24 -4.09495 388.231 168.988 27.4736 -205.499 -327.719 -152.255 -140.873 -306.94 ENERGY: 24 700.7958 600.5705 1682.5696 20.3130 -186247.4316 14999.8447 2.5377 0.0000 0.0000 -168240.8003 0.0000 -168240.8003 -168240.8003 0.0000 15999.3320 -172.1780 609237.9502 15999.3320 -172.1780 LINE MINIMIZER BRACKET: DX 0.00018827 5.88351e-05 DU -66.7362 6.64981 DUDX -717060 -2439.78 221060 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.80151e+06 TO 5801.51 PRESSURE: 25 15900.1 216.123 51.1469 214.537 15998.8 -400.374 52.1809 -399.555 15997.8 GPRESSURE: 25 -41.8296 392.48 171.537 35.1875 -270.794 -329.93 -144.573 -141.408 -373.784 ENERGY: 25 337.5384 561.1289 1682.7835 20.3633 -186427.7941 14943.0177 2.4459 0.0000 0.0000 -168880.5164 0.0000 -168880.5164 -168880.5164 0.0000 15965.5587 -228.8026 609237.9502 15965.5587 -228.8026 PRESSURE: 26 15870.8 221.579 52.7241 219.944 15941.7 -403.009 53.801 -402.194 15941.4 GPRESSURE: 26 -88.7034 397.305 168.826 43.4503 -355.75 -336.779 -142.153 -146.53 -453.036 ENERGY: 26 145.0436 535.7197 1683.0288 20.4528 -186606.8074 14887.9499 2.3867 0.0000 0.0000 -169332.2260 0.0000 -169332.2260 -169332.2260 0.0000 15917.9565 -299.1631 609237.9502 15917.9565 -299.1631 PRESSURE: 27 15832.4 227.369 49.0391 225.687 15865 -410.374 50.1572 -409.567 15872.7 GPRESSURE: 27 -144.592 402.608 160.924 52.1614 -460.057 -348.206 -144.918 -156.195 -544.471 ENERGY: 27 120.2093 526.3697 1683.2959 20.5897 -186784.3452 14834.7213 2.3599 0.0000 0.0000 -169596.7994 0.0000 -169596.7994 -169596.7994 0.0000 15856.7240 -383.0399 609237.9502 15856.7240 -383.0399 PRESSURE: 28 15785.2 233.489 40.1389 231.758 15769 -422.393 41.298 -421.59 15791.8 GPRESSURE: 28 -209.469 408.39 147.905 61.287 -583.445 -364.111 -152.694 -170.312 -647.937 ENERGY: 28 259.4714 535.4596 1683.5804 20.7916 -186960.5591 14783.4334 2.3656 0.0000 0.0000 -169675.4570 0.0000 -169675.4570 -169675.4570 0.0000 15782.0079 -480.2836 609237.9502 15782.0079 -480.2836 PRESSURE: 29 15729.1 239.89 26.1993 238.111 15654 -439.01 27.4003 -438.212 15698.9 GPRESSURE: 29 -283.76 414.741 129.905 70.6409 -725.545 -384.426 -164.714 -188.976 -763.231 ENERGY: 29 558.8507 565.6956 1683.8846 21.0967 -187136.1395 14734.2521 2.4038 0.0000 0.0000 -169569.9559 0.0000 -169569.9559 -169569.9559 0.0000 15693.9717 -590.8451 609237.9502 15693.9717 -590.8451 LINE MINIMIZER BRACKET: DX 0.000126856 0.000126856 DU -78.6576 105.501 DUDX -1.35685e+06 102647 1.55388e+06 PRESSURE: 30 15790.3 232.859 41.2587 231.133 15779.5 -420.978 42.414 -420.174 15800.5 GPRESSURE: 30 -202.513 407.775 149.438 60.3592 -570.256 -362.317 -151.746 -168.677 -637.043 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 238.2709 533.6458 1683.5511 20.7677 -186942.8878 14788.4696 2.3636 0.0000 0.0000 -169675.8191 0.0000 -169675.8191 -169675.8191 0.0000 15790.0940 -469.9373 609237.9502 15790.0940 -469.9373 LINE MINIMIZER BRACKET: DX 0.000114171 1.26856e-05 DU -79.0196 0.362038 DUDX -1.35685e+06 -42939.6 102647 PRESSURE: 31 15788.8 233.053 40.9276 231.326 15776.3 -421.406 42.0848 -420.603 15797.9 GPRESSURE: 31 -204.614 407.965 148.98 60.6409 -574.193 -362.855 -152.023 -169.173 -640.306 ENERGY: 31 244.4702 534.1685 1683.5599 20.7747 -186948.2139 14786.9492 2.3642 0.0000 0.0000 -169675.9273 0.0000 -169675.9273 -169675.9273 0.0000 15787.6726 -473.0379 609237.9502 15787.6726 -473.0379 LINE MINIMIZER BRACKET: DX 3.81033e-06 8.8753e-06 DU -0.108191 0.47023 DUDX -42939.6 796.469 102647 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.84232e+06 TO 2842.32 PRESSURE: 32 15745.7 225.952 53.2775 224.088 15771.3 -402.516 54.3597 -401.743 15785.8 GPRESSURE: 32 -264.119 399.643 159.894 52.134 -589.516 -340.45 -133.322 -145.317 -662.698 ENERGY: 32 120.6597 522.6344 1683.3452 20.7684 -187277.6578 14692.1877 2.4402 0.0000 0.0000 -170235.6223 0.0000 -170235.6223 -170235.6223 0.0000 15767.6143 -505.4444 609237.9502 15767.6143 -505.4444 PRESSURE: 33 15696 220.661 61.1386 218.661 15752.3 -387.456 62.1458 -386.713 15763.5 GPRESSURE: 33 -330.311 393.661 166.277 45.852 -618.586 -321.669 -119.055 -124.964 -694.984 ENERGY: 33 134.1504 527.3301 1683.1356 20.8151 -187603.1236 14600.7291 2.5424 0.0000 0.0000 -170634.4209 0.0000 -170634.4209 -170634.4209 0.0000 15737.2405 -547.9602 609237.9502 15737.2405 -547.9602 PRESSURE: 34 15639.5 217.222 64.4615 215.084 15718.9 -376.293 65.3936 -375.581 15730.8 GPRESSURE: 34 -403.199 390.069 168.103 41.8933 -661.733 -306.563 -109.287 -108.199 -737.387 ENERGY: 34 287.7912 546.2678 1682.9338 20.9010 -187924.5371 14512.3875 2.6707 0.0000 0.0000 -170871.5850 0.0000 -170871.5850 -170871.5850 0.0000 15696.3714 -600.7731 609237.9502 15696.3714 -600.7731 PRESSURE: 35 15576 215.673 63.1808 213.398 15671.1 -369.063 64.0379 -368.383 15687.5 GPRESSURE: 35 -482.781 388.888 165.337 40.2955 -719.167 -295.163 -104.087 -95.0627 -790.131 ENERGY: 35 584.1046 577.7517 1682.7425 21.0189 -188241.8464 14427.0530 2.8252 0.0000 0.0000 -170946.3505 0.0000 -170946.3505 -170946.3505 0.0000 15644.8648 -664.0262 609237.9502 15644.8648 -664.0262 PRESSURE: 36 15505.5 216.016 57.2177 213.606 15608.7 -365.815 58.0017 -365.167 15633.4 GPRESSURE: 36 -569.093 390.082 157.919 41.0481 -791.187 -287.514 -103.522 -85.614 -853.441 ENERGY: 36 1025.2738 620.3598 1682.5644 21.1649 -188555.1082 14344.6034 3.0059 0.0000 0.0000 -170858.1360 0.0000 -170858.1360 -170858.1360 0.0000 15582.5450 -737.9071 609237.9502 15582.5450 -737.9071 LINE MINIMIZER BRACKET: DX 0.000225274 0.000225274 DU -74.7655 88.2145 DUDX -695470 25882.3 749527 PRESSURE: 37 15582.7 215.742 63.5176 213.481 15676.5 -369.6 64.3829 -368.918 15692.3 GPRESSURE: 37 -474.517 388.895 165.825 40.3425 -712.747 -296.128 -104.414 -96.2103 -784.377 ENERGY: 37 547.9753 574.0658 1682.7615 21.0058 -188210.2374 14435.4516 2.8086 0.0000 0.0000 -170946.1688 0.0000 -170946.1688 -170946.1688 0.0000 15650.5042 -657.2135 609237.9502 15650.5042 -657.2135 LINE MINIMIZER BRACKET: DX 2.25274e-05 0.000225274 DU -0.18167 88.2145 DUDX -46416.6 25882.3 749527 PRESSURE: 38 15578.6 215.691 63.3073 213.422 15673.2 -369.256 64.168 -368.575 15689.4 GPRESSURE: 38 -479.616 388.878 165.521 40.3025 -716.679 -295.522 -104.22 -95.4938 -787.919 ENERGY: 38 570.1527 576.3237 1682.7500 21.0139 -188229.7324 14430.2488 2.8189 0.0000 0.0000 -170946.4245 0.0000 -170946.4245 -170946.4245 0.0000 15647.0354 -661.4045 609237.9502 15647.0354 -661.4045 LINE MINIMIZER BRACKET: DX 1.39395e-05 8.58788e-06 DU -0.255698 0.0740274 DUDX -46416.6 -1712.4 25882.3 LINE MINIMIZER REDUCING GRADIENT FROM 4.66403e+06 TO 4664.03 PRESSURE: 39 15184.3 211.947 65.2404 208.773 15276.1 -345.051 65.8961 -344.548 15282.6 GPRESSURE: 39 -1026.94 382.72 136.429 41.6864 -1274.16 -274.856 -70.9355 -62.3506 -1344.14 ENERGY: 39 337.0528 550.8841 1683.1469 22.4110 -190444.0113 13868.8941 3.4635 0.0000 0.0000 -173978.1589 0.0000 -173978.1589 -173978.1589 0.0000 15247.6501 -1215.0795 609237.9502 15247.6501 -1215.0795 PRESSURE: 40 14847.9 207.52 62.9111 203.442 14933.8 -326.965 63.362 -326.642 14928.3 GPRESSURE: 40 -1496.41 380.733 103.227 45.0552 -1762.46 -260.299 -42.8965 -36.964 -1827.74 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.210266, 0.00409629/step Wall: 0.210265, 0.00409629/step, 0.0022302 hours remaining, 208.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 203.4559 543.1311 1684.9753 24.2505 -192426.3127 13423.3934 4.2564 0.0000 0.0000 -176542.8501 0.0000 -176542.8501 -176542.8501 0.0000 14903.3214 -1695.5363 609237.9502 14903.3214 -1695.5363 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.60112e+06 TO 1601.12 PRESSURE: 41 14818.1 207.621 63.9428 203.363 14877.1 -331.136 64.3565 -330.897 14874.7 GPRESSURE: 41 -1550.72 376.692 101.76 44.3915 -1853.71 -269.555 -39.2596 -45.1035 -1908.53 ENERGY: 41 112.6242 526.5498 1685.3135 24.2018 -192687.0215 13370.1659 4.2704 0.0000 0.0000 -176963.8959 0.0000 -176963.8959 -176963.8959 0.0000 14856.6300 -1770.9873 609237.9502 14856.6300 -1770.9873 PRESSURE: 42 14780.3 205.622 60.9177 201.185 14800.3 -337.74 61.2935 -337.585 14812.9 GPRESSURE: 42 -1613.37 371.153 96.5641 41.7263 -1964.54 -280.917 -39.6482 -55.5867 -1997.52 ENERGY: 42 170.8770 525.3673 1685.7041 24.2249 -192945.7545 13319.0931 4.3222 0.0000 0.0000 -177216.1658 0.0000 -177216.1658 -177216.1658 0.0000 14797.8251 -1858.4742 609237.9502 14797.8251 -1858.4742 PRESSURE: 43 14734.5 201.572 53.7156 196.957 14703.9 -346.725 54.0532 -346.653 14743.1 GPRESSURE: 43 -1684.13 363.897 87.2306 37.1897 -2094.49 -294.333 -44.1409 -68.1444 -2094.4 ENERGY: 43 374.7694 541.6503 1686.1779 24.3614 -193201.8370 13270.2137 4.4117 0.0000 0.0000 -177300.2527 0.0000 -177300.2527 -177300.2527 0.0000 14727.1278 -1957.6719 609237.9502 14727.1278 -1957.6719 PRESSURE: 44 14680.8 195.579 42.2892 190.786 14588.2 -358.026 42.5902 -358.039 14665.3 GPRESSURE: 44 -1762.81 354.984 73.7067 30.8774 -2243.03 -309.687 -52.7392 -82.6381 -2199.06 ENERGY: 44 720.3153 577.8503 1686.8002 24.7166 -193455.0100 13223.6357 4.5389 0.0000 0.0000 -177217.1530 0.0000 -177217.1530 -177217.1530 0.0000 14644.7839 -2068.3016 609237.9502 14644.7839 -2068.3016 LINE MINIMIZER BRACKET: DX 0.000318036 0.000318036 DU -84.087 83.0997 DUDX -528572 -1965.51 520507 PRESSURE: 45 14729.5 201.056 52.7584 196.423 14693.1 -347.75 53.0941 -347.686 14735.6 GPRESSURE: 45 -1691.63 363.081 86.0617 36.6357 -2108.52 -295.78 -44.815 -69.5034 -2104.52 ENERGY: 45 403.0175 544.3290 1686.2318 24.3843 -193227.2766 13265.4548 4.4227 0.0000 0.0000 -177299.4365 0.0000 -177299.4365 -177299.4365 0.0000 14719.4122 -1968.2257 609237.9502 14719.4122 -1968.2257 LINE MINIMIZER BRACKET: DX 0.000318036 3.18036e-05 DU -84.087 0.816243 DUDX -528572 -1965.51 50450.8 PRESSURE: 46 14734 201.525 53.6145 196.909 14702.8 -346.826 53.9541 -346.755 14742.3 GPRESSURE: 46 -1684.86 363.823 87.1091 37.1392 -2095.87 -294.476 -44.2079 -68.2759 -2095.41 ENERGY: 46 377.5283 541.9081 1686.1832 24.3636 -193204.3357 13269.7401 4.4128 0.0000 0.0000 -177300.1996 0.0000 -177300.1996 -177300.1996 0.0000 14726.3698 -1958.7127 609237.9502 14726.3698 -1958.7127 LINE MINIMIZER BRACKET: DX 0.000318036 3.18036e-06 DU -84.087 0.0531373 DUDX -528572 -1965.51 3269.81 PRESSURE: 47 14734.4 201.568 53.7012 196.954 14703.8 -346.738 54.0394 -346.666 14743 GPRESSURE: 47 -1684.19 363.891 87.2156 37.1892 -2094.62 -294.351 -44.148 -68.16 -2094.5 ENERGY: 47 375.0425 541.6749 1686.1784 24.3616 -193202.0491 13270.1697 4.4118 0.0000 0.0000 -177300.2102 0.0000 -177300.2102 -177300.2102 0.0000 14727.0565 -1957.7695 609237.9502 14727.0565 -1957.7695 LINE MINIMIZER BRACKET: DX 0.000318036 3.18036e-07 DU -84.087 0.0425097 DUDX -528572 -1965.51 -1450.13 PRESSURE: 48 14734.5 201.572 53.7148 196.956 14703.9 -346.725 54.0522 -346.654 14743.1 GPRESSURE: 48 -1684.12 363.897 87.2311 37.1907 -2094.48 -294.331 -44.1411 -68.1435 -2094.4 ENERGY: 48 374.7670 541.6491 1686.1779 24.3614 -193201.8170 13270.2135 4.4117 0.0000 0.0000 -177300.2365 0.0000 -177300.2365 -177300.2365 0.0000 14727.1279 -1957.6695 609237.9502 14727.1279 -1957.6695 LINE MINIMIZER REDUCING GRADIENT FROM 2.70861e+06 TO 2708.61 PRESSURE: 49 14668.6 193.745 60.4425 188.7 14646.9 -336.938 60.5656 -337.067 14684.9 GPRESSURE: 49 -1789.22 354.502 89.7448 28.3355 -2188.06 -285.146 -32.9448 -57.3303 -2188.3 ENERGY: 49 319.2303 537.7807 1686.0590 23.9768 -193753.9689 13165.7827 4.5888 0.0000 0.0000 -178016.5505 0.0000 -178016.5505 -178016.5505 0.0000 14666.8259 -2055.1923 609237.9502 14666.8259 -2055.1923 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.22656e+06 TO 2226.56 PRESSURE: 50 14653.2 194.093 67.8302 188.898 14683.8 -323.743 67.8346 -323.941 14694.5 GPRESSURE: 50 -1810.84 357.471 96.4219 30.2799 -2150.99 -267.013 -24.8333 -39.9726 -2181.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 147.6568 524.3208 1685.5338 23.7469 -193926.5543 13133.7891 4.6586 0.0000 0.0000 -178406.8482 0.0000 -178406.8482 -178406.8482 0.0000 14677.1619 -2047.8566 609237.9502 14677.1619 -2047.8566 PRESSURE: 51 14628.6 192.738 70.5774 187.389 14700.5 -313.208 70.4639 -313.474 14694.5 GPRESSURE: 51 -1841.95 359.007 98.5863 30.6944 -2133.75 -251.172 -21.1744 -24.8774 -2184.96 ENERGY: 51 129.0676 529.0469 1685.0969 23.6486 -194098.0410 13103.1611 4.7676 0.0000 0.0000 -178623.2524 0.0000 -178623.2524 -178623.2524 0.0000 14674.5218 -2053.5555 609237.9502 14674.5218 -2053.5555 PRESSURE: 52 14594.8 189.578 68.7018 184.079 14696.4 -305.411 68.469 -305.747 14685 GPRESSURE: 52 -1882.59 359.021 96.2631 29.5139 -2136.83 -237.723 -21.9549 -12.1496 -2198.06 ENERGY: 52 266.8068 549.9254 1684.7186 23.6299 -194268.4571 13073.8316 4.9156 0.0000 0.0000 -178664.6291 0.0000 -178664.6291 -178664.6291 0.0000 14658.7401 -2072.4940 609237.9502 14658.7401 -2072.4940 PRESSURE: 53 14551.9 184.564 62.1947 178.914 14671.4 -300.403 61.8426 -300.809 14665.8 GPRESSURE: 53 -1932.69 357.458 89.4474 26.6818 -2160.7 -226.74 -27.1746 -1.87595 -2221.03 ENERGY: 53 563.6757 585.3081 1684.3887 23.6683 -194437.7122 13045.7838 5.1028 0.0000 0.0000 -178529.7847 0.0000 -178529.7847 -178529.7847 0.0000 14629.7187 -2104.8090 609237.9502 14629.7187 -2104.8090 LINE MINIMIZER BRACKET: DX 0.000213359 0.000213359 DU -41.3767 134.844 DUDX -604969 218720 1.04753e+06 PRESSURE: 54 14604.7 190.604 69.6438 185.144 14699.5 -307.216 69.4436 -307.533 14688.4 GPRESSURE: 54 -1870.88 359.179 97.311 29.994 -2134.01 -241.056 -21.3201 -15.2992 -2193.61 ENERGY: 54 214.9095 542.9161 1684.8138 23.6287 -194223.3627 13081.4806 4.8726 0.0000 0.0000 -178670.7414 0.0000 -178670.7414 -178670.7414 0.0000 14664.2177 -2066.1683 609237.9502 14664.2177 -2066.1683 LINE MINIMIZER BRACKET: DX 0.000156815 5.65442e-05 DU -47.489 6.11227 DUDX -604969 -117.807 218720 LINE MINIMIZER REDUCING GRADIENT FROM 1.50875e+06 TO 1508.75 PRESSURE: 55 14530.7 191.478 66.3021 185.643 14629.2 -301.781 65.9283 -302.275 14614.1 GPRESSURE: 55 -1979.36 360.526 90.6073 33.5714 -2238.48 -234.197 -21.6806 -10.1296 -2303.07 ENERGY: 55 204.1900 541.0694 1684.7824 23.6783 -194694.2325 12998.5801 5.0795 0.0000 0.0000 -179236.8528 0.0000 -179236.8528 -179236.8528 0.0000 14591.3056 -2173.6399 609237.9502 14591.3056 -2173.6399 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.40482e+06 TO 1404.82 PRESSURE: 56 14505.6 191.825 66.5146 185.812 14576.4 -305.772 66.1059 -306.351 14564.6 GPRESSURE: 56 -2026.14 356.582 89.4694 33.6935 -2324.41 -242.92 -19.5568 -19.8251 -2377.43 ENERGY: 56 112.3465 522.7417 1685.1725 23.7080 -194923.0437 12957.9816 5.1073 0.0000 0.0000 -179615.9861 0.0000 -179615.9861 -179615.9861 0.0000 14548.8649 -2242.6619 609237.9502 14548.8649 -2242.6619 PRESSURE: 57 14470.6 189.771 61.447 183.58 14500.4 -312.958 61.0025 -313.623 14504.9 GPRESSURE: 57 -2083.68 351.844 82.9552 32.9939 -2434.23 -253.416 -22.7848 -31.321 -2462.5 ENERGY: 57 196.3134 524.5370 1685.6176 23.8047 -195149.6652 12919.3725 5.1805 0.0000 0.0000 -179794.8395 0.0000 -179794.8395 -179794.8395 0.0000 14491.9655 -2326.8035 609237.9502 14491.9655 -2326.8035 PRESSURE: 58 14425.7 185.453 51.1466 179.084 14401.6 -323.299 50.6694 -324.05 14435 GPRESSURE: 58 -2152.31 346.381 70.7444 31.4824 -2566.84 -265.604 -31.6624 -44.534 -2558.39 ENERGY: 58 452.2169 548.8061 1686.1402 24.0014 -195374.1758 12882.8347 5.2993 0.0000 0.0000 -179774.8772 0.0000 -179774.8772 -179774.8772 0.0000 14420.7841 -2425.8472 609237.9502 14420.7841 -2425.8472 LINE MINIMIZER BRACKET: DX 0.000341425 0.000341425 DU -178.853 19.9623 DUDX -816641 -231917 347543 PRESSURE: 59 14453.8 188.309 57.9557 182.049 14463.7 -316.731 57.4977 -317.43 14478.2 GPRESSURE: 59 -2109.74 349.747 78.7728 32.4807 -2484.51 -258.11 -25.6396 -36.4104 -2499.47 ENERGY: 59 278.1084 531.3655 1685.8150 23.8683 -195239.5849 12904.5342 5.2225 0.0000 0.0000 -179810.6709 0.0000 -179810.6709 -179810.6709 0.0000 14465.2450 -2364.5746 609237.9502 14465.2450 -2364.5746 LINE MINIMIZER BRACKET: DX 0.000136341 0.000205085 DU -15.8314 35.7937 DUDX -231917 119.775 347543 LINE MINIMIZER REDUCING GRADIENT FROM 1.92703e+06 TO 1927.03 PRESSURE: 60 14249.9 165.049 69.4732 157.183 14271.8 -290.139 68.2374 -291.583 14285.3 GPRESSURE: 60 -2438.59 319.729 87.0861 11.1524 -2811.12 -234.469 3.30166 -14.2223 -2813.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 270.9175 531.8539 1686.6817 23.8710 -196999.4983 12625.9512 6.0188 0.0000 0.0000 -181854.2042 0.0000 -181854.2042 -181854.2042 0.0000 14269.0032 -2687.5930 609237.9502 14269.0032 -2687.5930 PRESSURE: 61 14077.9 143.958 79.6139 134.488 14105.9 -262.984 77.6021 -265.174 14124.6 GPRESSURE: 61 -2724.33 289.671 86.3721 -8.36674 -3092.09 -209.815 25.6718 11.2079 -3080.58 ENERGY: 61 306.2303 547.7491 1688.3446 24.0874 -198618.8467 12409.4576 6.9429 0.0000 0.0000 -183636.0348 0.0000 -183636.0348 -183636.0348 0.0000 14102.8152 -2965.6679 609237.9502 14102.8152 -2965.6679 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.60619e+06 TO 1606.19 PRESSURE: 62 14061.1 148.095 78.7079 138.544 14123.1 -261.164 76.6394 -263.386 14114.2 GPRESSURE: 62 -2744.63 297.156 84.7696 -2.10374 -3074.43 -204.232 24.7886 15.2625 -3096.7 ENERGY: 62 198.1171 532.4112 1687.7896 24.0044 -198693.6764 12398.2085 7.0158 0.0000 0.0000 -183846.1300 0.0000 -183846.1300 -183846.1300 0.0000 14099.4708 -2971.9208 609237.9502 14099.4708 -2971.9208 PRESSURE: 63 14042 152.767 76.656 143.136 14130.6 -259.133 74.533 -261.389 14101.8 GPRESSURE: 63 -2767.51 305.559 81.9884 4.90986 -3066.11 -198.178 22.7864 19.8729 -3114.84 ENERGY: 63 140.1343 526.6863 1687.3813 24.0141 -198768.2878 12387.3373 7.1004 0.0000 0.0000 -183995.6342 0.0000 -183995.6342 -183995.6342 0.0000 14091.4758 -2982.8196 609237.9502 14091.4758 -2982.8196 PRESSURE: 64 14020.6 157.824 73.4678 148.111 14128.2 -256.969 71.2894 -259.257 14087.5 GPRESSURE: 64 -2792.98 314.688 78.0398 12.5433 -3067.45 -191.764 19.6581 24.889 -3134.94 ENERGY: 64 133.9450 529.4902 1687.0692 24.0687 -198842.6875 12376.8537 7.1968 0.0000 0.0000 -184084.0639 0.0000 -184084.0639 -184084.0639 0.0000 14078.7547 -2998.4586 609237.9502 14078.7547 -2998.4586 PRESSURE: 65 13996.9 163.107 69.1275 153.313 14115.7 -254.729 66.8953 -257.05 14071.2 GPRESSURE: 65 -2820.98 324.313 72.9169 20.6268 -3078.75 -185.078 15.3804 30.1823 -3157.03 ENERGY: 65 180.8512 540.0899 1686.8323 24.1519 -198916.8829 12366.7617 7.3050 0.0000 0.0000 -184110.8910 0.0000 -184110.8910 -184110.8910 0.0000 14061.2635 -3018.9179 609237.9502 14061.2635 -3018.9179 PRESSURE: 66 13971.1 168.482 63.652 158.607 14092.8 -252.519 61.3629 -254.874 14053 GPRESSURE: 66 -2851.43 334.21 66.6382 29.0003 -3100.27 -178.277 9.96085 35.5683 -3181.1 ENERGY: 66 281.8526 558.0385 1686.6661 24.2572 -198990.9368 12357.1194 7.4249 0.0000 0.0000 -184075.5780 0.0000 -184075.5780 -184075.5780 0.0000 14038.9843 -3044.2685 609237.9502 14038.9843 -3044.2685 LINE MINIMIZER BRACKET: DX 0.000149512 0.000149512 DU -26.8271 35.313 DUDX -386523 29068.2 449343 PRESSURE: 67 13999.4 162.565 69.6164 152.779 14117.4 -254.96 67.3884 -257.279 14072.9 GPRESSURE: 67 -2818.07 323.323 73.4865 19.7916 -3077.16 -185.766 15.8656 29.6345 -3154.73 ENERGY: 67 173.7397 538.6918 1686.8526 24.1425 -198909.5005 12367.7602 7.2936 0.0000 0.0000 -184111.0201 0.0000 -184111.0201 -184111.0201 0.0000 14063.2297 -3016.6526 609237.9502 14063.2297 -3016.6526 LINE MINIMIZER BRACKET: DX 0.000134561 1.49512e-05 DU -26.9562 0.129107 DUDX -386523 -12737.7 29068.2 PRESSURE: 68 13998.6 162.725 69.4709 152.937 14116.9 -254.884 67.2413 -257.204 14072.4 GPRESSURE: 68 -2818.94 323.614 73.3172 20.038 -3077.63 -185.554 15.7235 29.8056 -3155.42 ENERGY: 68 175.8020 539.0999 1686.8464 24.1453 -198911.7473 12367.4571 7.2970 0.0000 0.0000 -184111.0995 0.0000 -184111.0995 -184111.0995 0.0000 14062.6381 -3017.3336 609237.9502 14062.6381 -3017.3336 LINE MINIMIZER BRACKET: DX 4.45525e-06 1.04959e-05 DU -0.0794405 0.208548 DUDX -12737.7 -296 29068.2 LINE MINIMIZER REDUCING GRADIENT FROM 860447 TO 860.447 PRESSURE: 69 13941.6 169.636 65.1407 159.421 14054.9 -246.935 62.7154 -249.467 14020 GPRESSURE: 69 -2906.47 331.437 69.8581 32.8019 -3167.25 -171.396 13.5547 37.537 -3240.31 ENERGY: 69 159.0222 545.9546 1687.1037 24.2038 -199303.7302 12309.6952 7.5731 0.0000 0.0000 -184570.1777 0.0000 -184570.1777 -184570.1777 0.0000 14005.5028 -3104.6766 609237.9502 14005.5028 -3104.6766 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 785450 TO 785.45 PRESSURE: 70 13941.2 160.194 69.2324 149.836 14049.4 -248.541 66.7504 -251.152 14013.6 GPRESSURE: 70 -2917.14 316.87 74.3427 21.2981 -3189.24 -175.722 17.6243 32.401 -3255.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 120.6337 534.4677 1687.3583 24.1056 -199423.6333 12292.1869 7.5818 0.0000 0.0000 -184757.2993 0.0000 -184757.2993 -184757.2993 0.0000 14001.3989 -3120.7314 609237.9502 14001.3989 -3120.7314 PRESSURE: 71 13939.4 151.526 72.49 141.026 14034.6 -249.627 69.952 -252.315 14006 GPRESSURE: 71 -2929.72 303.569 77.8014 11.0696 -3220.61 -179.09 20.6424 28.1883 -3272.67 ENERGY: 71 127.4314 530.1983 1687.6618 24.0174 -199543.0392 12275.2394 7.6003 0.0000 0.0000 -184890.8907 0.0000 -184890.8907 -184890.8907 0.0000 13993.3202 -3140.9985 609237.9502 13993.3202 -3140.9985 PRESSURE: 72 13936 143.753 74.8502 133.109 14010.7 -250.151 72.2573 -252.914 13997.2 GPRESSURE: 72 -2944.23 291.761 80.1249 2.25072 -3260.97 -181.401 22.5132 25.0181 -3290.95 ENERGY: 72 178.7220 533.4533 1688.0194 23.9393 -199661.8456 12258.8272 7.6286 0.0000 0.0000 -184971.2558 0.0000 -184971.2558 -184971.2558 0.0000 13981.3008 -3165.3850 609237.9502 13981.3008 -3165.3850 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 864906 TO 864.906 PRESSURE: 73 13910.6 148.342 72.2075 137.55 14015.8 -248.132 69.526 -250.965 13977.2 GPRESSURE: 73 -2977.17 299.548 76.2833 7.70879 -3258.41 -177.238 20.3204 28.3633 -3320.16 ENERGY: 73 126.1910 531.3959 1687.7020 24.0116 -199791.5604 12242.0131 7.7468 0.0000 0.0000 -185172.5000 0.0000 -185172.5000 -185172.5000 0.0000 13967.8908 -3185.2472 609237.9502 13967.8908 -3185.2472 PRESSURE: 74 13882.4 152.238 67.9139 141.298 14007.6 -246.364 65.1453 -249.264 13955 GPRESSURE: 74 -3013.41 306.984 70.9154 12.7058 -3268.93 -172.846 16.5494 31.8654 -3351.97 ENERGY: 74 144.0478 538.9816 1687.4350 24.0995 -199920.6828 12225.8861 7.8784 0.0000 0.0000 -185292.3544 0.0000 -185292.3544 -185292.3544 0.0000 13948.3658 -3211.4353 609237.9502 13948.3658 -3211.4353 PRESSURE: 75 13851.5 155.308 62.0166 144.219 13985.9 -244.931 59.1608 -247.898 13930.5 GPRESSURE: 75 -3052.89 313.865 64.0643 17.1034 -3293.02 -168.365 11.253 35.384 -3386.41 ENERGY: 75 233.6580 555.6762 1687.2147 24.2012 -200049.4162 12210.4113 8.0234 0.0000 0.0000 -185330.2315 0.0000 -185330.2315 -185330.2315 0.0000 13922.6251 -3244.1076 609237.9502 13922.6251 -3244.1076 PRESSURE: 76 13817.9 157.349 54.5446 146.11 13950.3 -243.932 51.5992 -246.969 13903.8 GPRESSURE: 76 -3095.61 319.928 55.7417 20.7063 -3330.96 -163.918 4.43716 38.776 -3423.51 ENERGY: 76 395.9568 581.4623 1687.0418 24.3162 -200177.6281 12195.6077 8.1817 0.0000 0.0000 -185285.0615 0.0000 -185285.0615 -185285.0615 0.0000 13890.6641 -3283.3606 609237.9502 13890.6641 -3283.3606 LINE MINIMIZER BRACKET: DX 0.000284426 0.000284426 DU -37.8771 45.17 DUDX -277567 13368.3 308428 PRESSURE: 77 13854.7 155.041 62.6914 143.965 13988.7 -245.051 59.8439 -248.013 13933.1 GPRESSURE: 77 -3048.8 313.2 64.8268 16.6869 -3289.99 -168.812 11.863 35.0387 -3382.85 ENERGY: 77 221.4347 553.5985 1687.2344 24.1904 -200036.5454 12211.9281 8.0083 0.0000 0.0000 -185330.1511 0.0000 -185330.1511 -185330.1511 0.0000 13925.4804 -3240.5462 609237.9502 13925.4804 -3240.5462 LINE MINIMIZER BRACKET: DX 2.84426e-05 0.000284426 DU -0.0804251 45.17 DUDX -15912 13368.3 308428 PRESSURE: 78 13852.8 155.203 62.2963 144.119 13987 -244.98 59.4424 -247.945 13931.6 GPRESSURE: 78 -3051.2 313.592 64.378 16.9342 -3291.75 -168.551 11.5055 35.2393 -3384.94 ENERGY: 78 228.5235 554.8052 1687.2227 24.1967 -200044.0907 12211.0326 8.0171 0.0000 0.0000 -185330.2928 0.0000 -185330.2928 -185330.2928 0.0000 13923.8108 -3242.6311 609237.9502 13923.8108 -3242.6311 LINE MINIMIZER BRACKET: DX 1.67042e-05 1.17384e-05 DU -0.141789 0.0613643 DUDX -15912 1267.71 13368.3 PRESSURE: 79 13853 155.185 62.3324 144.102 13987.2 -244.993 59.4807 -247.958 13931.7 GPRESSURE: 79 -3050.96 313.551 64.4215 16.9098 -3291.57 -168.582 11.5379 35.2142 -3384.74 ENERGY: 79 227.8034 554.6832 1687.2238 24.1961 -200043.3611 12211.1214 8.0162 0.0000 0.0000 -185330.3170 0.0000 -185330.3170 -185330.3170 0.0000 13923.9750 -3242.4240 609237.9502 13923.9750 -3242.4240 LINE MINIMIZER BRACKET: DX 1.50337e-05 1.67042e-06 DU -0.165918 0.0241282 DUDX -15912 -450.674 1267.71 LINE MINIMIZER REDUCING GRADIENT FROM 1.10092e+06 TO 1100.92 PRESSURE: 80 13818.5 155.56 61.2849 144.149 13952.3 -241.397 58.2793 -244.527 13898.1 GPRESSURE: 80 -3107 316.818 64.7218 19.1504 -3355.92 -166.257 13.379 36.1005 -3441.66 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.361127, 0.00377155/step Wall: 0.361127, 0.00377155/step, 0.00201149 hours remaining, 209.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 221.0099 561.2529 1687.3214 24.2337 -200327.1992 12174.6229 8.2163 0.0000 0.0000 -185650.5421 0.0000 -185650.5421 -185650.5421 0.0000 13889.6418 -3301.5278 609237.9502 13889.6418 -3301.5278 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.04749e+06 TO 1047.49 PRESSURE: 81 13824.1 151.075 66.4598 139.565 13949.8 -240.763 63.4207 -243.952 13897.9 GPRESSURE: 81 -3109.75 308.181 69.8703 14.6416 -3372.7 -167.172 18.058 34.4073 -3449.52 ENERGY: 81 139.6969 545.6360 1687.6106 24.1468 -200410.2135 12162.8791 8.2142 0.0000 0.0000 -185842.0299 0.0000 -185842.0299 -185842.0299 0.0000 13890.5703 -3310.6572 609237.9502 13890.5703 -3310.6572 PRESSURE: 82 13827 146.035 70.096 134.428 13934.6 -240.37 67.0287 -243.614 13895.6 GPRESSURE: 82 -3115.63 299.213 73.6677 9.7591 -3401.91 -167.913 21.3359 32.827 -3459.97 ENERGY: 82 123.8137 538.7778 1687.9493 24.0702 -200493.1332 12151.6206 8.2240 0.0000 0.0000 -185958.6775 0.0000 -185958.6775 -185958.6775 0.0000 13885.7387 -3325.8360 609237.9502 13885.7387 -3325.8360 PRESSURE: 83 13827.3 140.579 72.1789 128.873 13907.3 -240.136 69.0806 -243.438 13891.1 GPRESSURE: 83 -3124.62 290.091 76.077 4.60761 -3443.18 -168.387 23.1592 31.4744 -3472.96 ENERGY: 83 172.3667 540.9377 1688.3412 24.0048 -200575.7226 12140.8610 8.2457 0.0000 0.0000 -186000.9654 0.0000 -186000.9654 -186000.9654 0.0000 13875.2389 -3346.9193 609237.9502 13875.2389 -3346.9193 PRESSURE: 84 13824.9 134.866 72.6731 123.062 13867.9 -239.975 69.544 -243.335 13884.4 GPRESSURE: 84 -3136.78 281.017 77.0476 -0.700121 -3496.23 -168.503 23.4514 30.4544 -3488.55 ENERGY: 84 283.9807 552.7564 1688.7928 23.9542 -200658.1259 12130.6077 8.2793 0.0000 0.0000 -185969.7547 0.0000 -185969.7547 -185969.7547 0.0000 13859.0860 -3373.8549 609237.9502 13859.0860 -3373.8549 LINE MINIMIZER BRACKET: DX 0.000215718 0.000215718 DU -42.288 31.2107 DUDX -367955 -26438.1 311245 PRESSURE: 85 13827.2 140.017 72.3014 128.302 13903.9 -240.123 69.2002 -243.432 13890.5 GPRESSURE: 85 -3125.68 289.182 76.2404 4.0813 -3447.97 -168.419 23.2585 31.3477 -3474.4 ENERGY: 85 180.7145 541.6683 1688.3836 23.9989 -200583.9804 12139.8135 8.2485 0.0000 0.0000 -186001.1530 0.0000 -186001.1530 -186001.1530 0.0000 13873.8748 -3349.3507 609237.9502 13873.8748 -3349.3507 LINE MINIMIZER BRACKET: DX 2.15718e-05 0.000194146 DU -0.187562 31.3983 DUDX -26438.1 7490.42 311245 PRESSURE: 86 13827.2 140.151 72.2713 128.438 13904.7 -240.129 69.1698 -243.436 13890.7 GPRESSURE: 86 -3125.44 289.398 76.201 4.20274 -3446.86 -168.417 23.2286 31.374 -3474.07 ENERGY: 86 178.7263 541.4900 1688.3738 24.0003 -200582.0872 12140.0538 8.2479 0.0000 0.0000 -186001.1952 0.0000 -186001.1952 -186001.1952 0.0000 13874.1906 -3348.7875 609237.9502 13874.1906 -3348.7875 LINE MINIMIZER BRACKET: DX 1.65801e-05 4.99165e-06 DU -0.229792 0.0422302 DUDX -26438.1 -360.298 7490.42 LINE MINIMIZER REDUCING GRADIENT FROM 857675 TO 857.675 PRESSURE: 87 13806.5 138.697 73.4954 126.719 13885.1 -237.052 70.2667 -240.496 13869.2 GPRESSURE: 87 -3162.41 285.306 77.2439 1.47145 -3483.25 -166.555 25.1467 33.205 -3512.35 ENERGY: 87 179.0480 534.9431 1688.5143 23.9722 -200800.5941 12113.3569 8.3759 0.0000 0.0000 -186252.3836 0.0000 -186252.3836 -186252.3836 0.0000 13853.5649 -3386.0009 609237.9502 13853.5649 -3386.0009 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 814679 TO 814.679 PRESSURE: 88 13784 142.313 71.369 130.188 13893.2 -235.563 68.056 -239.073 13851.6 GPRESSURE: 88 -3191.63 292.168 73.8485 5.9287 -3476.93 -162.978 23.043 35.9807 -3538.13 ENERGY: 88 126.7427 532.0903 1688.1752 24.0333 -200920.4895 12099.5051 8.4852 0.0000 0.0000 -186441.4576 0.0000 -186441.4576 -186441.4576 0.0000 13842.9502 -3402.2290 609237.9502 13842.9502 -3402.2290 PRESSURE: 89 13758.4 145.345 67.3508 133.074 13887.9 -234.353 63.9518 -237.93 13831.4 GPRESSURE: 89 -3224.68 298.744 68.7365 9.94524 -3483.91 -159.211 19.1609 38.9171 -3566.97 ENERGY: 89 148.0235 539.0646 1687.8930 24.1099 -201039.9815 12086.2749 8.6084 0.0000 0.0000 -186546.0073 0.0000 -186546.0073 -186546.0073 0.0000 13825.8996 -3425.1888 609237.9502 13825.8996 -3425.1888 PRESSURE: 90 13729.6 147.602 61.4701 135.187 13868.8 -233.529 57.9868 -237.173 13808.7 GPRESSURE: 90 -3261.48 304.777 61.9569 13.36 -3504.56 -155.382 13.5633 41.8691 -3598.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 244.1045 555.4028 1687.6647 24.2005 -201158.9703 12073.6398 8.7454 0.0000 0.0000 -186565.2127 0.0000 -186565.2127 -186565.2127 0.0000 13802.3699 -3454.9788 609237.9502 13802.3699 -3454.9788 PRESSURE: 91 13697.7 148.944 53.7456 136.382 13835.8 -233.166 50.1767 -236.879 13783.4 GPRESSURE: 91 -3302.02 310.089 53.5385 16.0507 -3539.25 -151.575 6.27585 44.7209 -3633.9 ENERGY: 91 415.7865 581.1053 1687.4932 24.3048 -201277.6194 12061.6244 8.8962 0.0000 0.0000 -186498.4091 0.0000 -186498.4091 -186498.4091 0.0000 13772.3177 -3491.7237 609237.9502 13772.3177 -3491.7237 LINE MINIMIZER BRACKET: DX 0.000288059 0.000288059 DU -19.2054 66.8036 DUDX -215042 83031.8 384602 PRESSURE: 92 13737.9 147.064 63.2861 134.689 13875.5 -233.723 59.8262 -237.347 13815.3 GPRESSURE: 92 -3250.92 303.168 64.0039 12.4791 -3497.44 -156.458 15.2843 41.0488 -3589.73 ENERGY: 92 209.9051 549.9392 1687.7223 24.1740 -201126.0156 12077.0754 8.7060 0.0000 0.0000 -186568.4937 0.0000 -186568.4937 -186568.4937 0.0000 13809.5451 -3446.0285 609237.9502 13809.5451 -3446.0285 LINE MINIMIZER BRACKET: DX 0.000208174 7.98848e-05 DU -22.4864 3.28096 DUDX -215042 26.7168 83031.8 LINE MINIMIZER REDUCING GRADIENT FROM 929155 TO 929.155 PRESSURE: 93 13704.1 146.806 61.5954 134.085 13841.8 -230.817 57.9763 -234.619 13782.3 GPRESSURE: 93 -3307.05 302.718 62.4688 14.6371 -3554.39 -151.069 15.0201 42.6419 -3645.41 ENERGY: 93 203.8878 556.7037 1687.8385 24.2053 -201415.5232 12043.6250 8.9199 0.0000 0.0000 -186890.3430 0.0000 -186890.3430 -186890.3430 0.0000 13776.0790 -3502.2800 609237.9502 13776.0790 -3502.2800 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 885319 TO 885.319 PRESSURE: 94 13709.1 142.315 66.4165 129.489 13836.1 -230.022 62.7633 -233.888 13782 GPRESSURE: 94 -3310.91 293.982 67.2258 10.1573 -3574.65 -151.807 19.3638 41.0787 -3653.89 ENERGY: 94 132.4537 543.0036 1688.1477 24.1231 -201502.8194 12032.5603 8.9314 0.0000 0.0000 -187073.5996 0.0000 -187073.5996 -187073.5996 0.0000 13775.7617 -3513.1493 609237.9502 13775.7617 -3513.1493 PRESSURE: 95 13711.1 137.336 69.4382 124.404 13817.5 -229.379 65.7531 -233.308 13779.3 GPRESSURE: 95 -3318.36 284.991 70.39 5.34257 -3607.78 -152.276 22.046 39.7456 -3665.32 ENERGY: 95 131.5073 538.3679 1688.5054 24.0528 -201589.8562 12022.0073 8.9559 0.0000 0.0000 -187176.4595 0.0000 -187176.4595 -187176.4595 0.0000 13769.3032 -3530.4849 609237.9502 13769.3032 -3530.4849 PRESSURE: 96 13710 132.024 70.6015 118.989 13786.1 -228.802 66.8848 -232.793 13774 GPRESSURE: 96 -3329.5 275.957 71.8766 0.325591 -3653.43 -152.375 22.9621 38.7689 -3679.72 ENERGY: 96 200.0730 543.1001 1688.9142 23.9970 -201676.6614 12011.9506 8.9933 0.0000 0.0000 -187199.6331 0.0000 -187199.6331 -187199.6331 0.0000 13756.7200 -3554.2184 609237.9502 13756.7200 -3554.2184 PRESSURE: 97 13705.7 126.55 69.8928 113.412 13742.3 -228.198 66.1429 -232.25 13766.3 GPRESSURE: 97 -3344.36 267.095 71.6474 -4.76051 -3711.29 -151.995 22.0484 38.268 -3697.08 ENERGY: 97 336.7589 557.8909 1689.3794 23.9648 -201763.2977 12002.4403 9.0437 0.0000 0.0000 -187143.8197 0.0000 -187143.8197 -187143.8197 0.0000 13738.0738 -3584.2471 609237.9502 13738.0738 -3584.2471 LINE MINIMIZER BRACKET: DX 0.000249151 0.000249151 DU -23.1735 55.8134 DUDX -252857 64653 378860 PRESSURE: 98 13710.5 133.133 70.5112 120.121 13793.5 -228.928 66.8013 -232.906 13775.3 GPRESSURE: 98 -3326.92 277.807 71.7044 1.36097 -3643.08 -152.399 22.9154 38.9292 -3676.52 ENERGY: 98 180.4066 541.3341 1688.8261 24.0070 -201658.8971 12013.9696 8.9846 0.0000 0.0000 -187201.3692 0.0000 -187201.3692 -187201.3692 0.0000 13759.7887 -3548.8409 609237.9502 13759.7887 -3548.8409 LINE MINIMIZER BRACKET: DX 0.000198066 5.10848e-05 DU -24.9097 1.73613 DUDX -252857 -201.869 64653 LINE MINIMIZER REDUCING GRADIENT FROM 811342 TO 811.342 PRESSURE: 99 13691.4 131.735 71.9023 118.454 13774.9 -226.022 68.0642 -230.141 13755.6 GPRESSURE: 99 -3362.38 273.782 72.8409 -1.13396 -3678.5 -150.579 24.8291 40.5638 -3713.14 ENERGY: 99 180.8499 535.4408 1688.9573 23.9782 -201874.9065 11990.3175 9.1226 0.0000 0.0000 -187446.2402 0.0000 -187446.2402 -187446.2402 0.0000 13740.6503 -3584.6725 609237.9502 13740.6503 -3584.6725 LDB: ============= START OF LOAD BALANCING ============== 5.58207 LDB: Largest compute 5841 load 0.014836 is 12.2% of average load 0.121576 LDB: Average compute 0.001205 is 1.0% of average load 0.121576 LDB: Partitioning computes with target load 0.012158 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.014836 LDB: ============== END OF LOAD BALANCING =============== 5.58672 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.5912 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 772893 TO 772.893 PRESSURE: 100 13671.5 135.138 70.3451 121.717 13784.9 -225.017 66.4259 -229.203 13739.9 GPRESSURE: 100 -3388.45 280.162 72.3013 4.54589 -3669.76 -146.944 25.3173 44.5543 -3738.13 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00386761 s/step 0.022382 days/ns 210.875 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 127.7109 532.7876 1688.6193 24.0311 -201986.6008 11978.8468 9.2259 0.0000 0.0000 -187625.3793 0.0000 -187625.3793 -187625.3793 0.0000 13732.1120 -3598.7794 609237.9502 13732.1120 -3598.7794 PRESSURE: 101 13647.9 138.055 66.6572 124.492 13781.2 -224.152 62.6551 -228.406 13721.4 GPRESSURE: 101 -3418.78 286.632 67.6089 8.5262 -3674.7 -143.436 21.6985 47.158 -3764.77 ENERGY: 101 151.7349 540.0538 1688.3347 24.1021 -202097.9671 11967.9504 9.3438 0.0000 0.0000 -187716.4475 0.0000 -187716.4475 -187716.4475 0.0000 13716.8229 -3619.4162 609237.9502 13716.8229 -3619.4162 PRESSURE: 102 13620.8 140.322 60.8674 126.62 13763.6 -223.525 56.7823 -227.843 13699.9 GPRESSURE: 102 -3453.33 292.68 61.0376 12.0021 -3693.5 -139.725 16.1406 49.9193 -3794.82 ENERGY: 102 253.8753 556.9239 1688.1022 24.1881 -202208.9634 11957.6245 9.4763 0.0000 0.0000 -187718.7731 0.0000 -187718.7731 -187718.7731 0.0000 13694.7476 -3647.2151 609237.9502 13694.7476 -3647.2151 PRESSURE: 103 13590.2 141.77 52.9999 127.926 13731.9 -223.207 48.8335 -227.593 13675.5 GPRESSURE: 103 -3491.99 298.084 52.6204 14.8439 -3726.48 -135.888 8.6865 52.723 -3828.3 ENERGY: 103 434.6554 583.5592 1687.9261 24.2883 -202319.6215 11947.8999 9.6235 0.0000 0.0000 -187631.6690 0.0000 -187631.6690 -187631.6690 0.0000 13665.8823 -3682.2578 609237.9502 13665.8823 -3682.2578 LINE MINIMIZER BRACKET: DX 0.000292643 0.000292643 DU -2.32563 87.1041 DUDX -159636 145406 453494 PRESSURE: 104 13634.1 139.343 63.8724 125.706 13773.7 -223.779 59.8263 -228.067 13710.4 GPRESSURE: 104 -3436.42 289.883 64.3817 10.4273 -3682.83 -141.498 19.0116 48.5983 -3780.13 ENERGY: 104 195.6643 547.7266 1688.2055 24.1455 -202156.3446 11962.4430 9.4116 0.0000 0.0000 -187728.7481 0.0000 -187728.7481 -187728.7481 0.0000 13706.0720 -3633.1263 609237.9502 13706.0720 -3633.1263 LINE MINIMIZER BRACKET: DX 0.000153904 0.000138739 DU -12.3006 9.97493 DUDX -159636 418.048 145406 LINE MINIMIZER REDUCING GRADIENT FROM 793618 TO 793.618 PRESSURE: 105 13601.6 139.006 61.7433 125.012 13741.4 -221.035 57.535 -225.511 13678.8 GPRESSURE: 105 -3491.82 289.43 62.352 12.6395 -3738.49 -136.131 18.0664 50.1421 -3835.03 ENERGY: 105 190.4282 554.4396 1688.3261 24.1731 -202448.0541 11932.2524 9.6373 0.0000 0.0000 -188048.7974 0.0000 -188048.7974 -188048.7974 0.0000 13673.9701 -3688.4470 609237.9502 13673.9701 -3688.4470 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 757152 TO 757.152 PRESSURE: 106 13606.2 134.07 66.0731 119.969 13734.1 -220.37 61.8304 -224.911 13678.8 GPRESSURE: 106 -3496.49 280.131 66.6103 7.58422 -3760.31 -137.055 21.8839 48.4772 -3843.62 ENERGY: 106 129.1446 541.9360 1688.6443 24.0936 -202537.6580 11922.0982 9.6592 0.0000 0.0000 -188222.0820 0.0000 -188222.0820 -188222.0820 0.0000 13673.0369 -3700.1379 609237.9502 13673.0369 -3700.1379 PRESSURE: 107 13607.5 128.899 68.4095 114.688 13714 -219.644 64.1334 -224.25 13676 GPRESSURE: 107 -3505.07 270.836 69.072 2.4375 -3794.96 -137.509 23.8375 47.2577 -3855.33 ENERGY: 107 139.9000 538.6211 1689.0090 24.0269 -202627.0926 11912.4497 9.6945 0.0000 0.0000 -188313.3915 0.0000 -188313.3915 -188313.3915 0.0000 13665.8050 -3718.4515 609237.9502 13665.8050 -3718.4515 PRESSURE: 108 13605.3 123.638 68.7231 109.321 13681.1 -218.801 64.4115 -223.472 13670.6 GPRESSURE: 108 -3517.62 261.744 69.6956 -2.6816 -3842.08 -137.429 23.848 46.5766 -3870.18 ENERGY: 108 221.9256 544.7141 1689.4214 23.9774 -202716.2290 11903.3199 9.7432 0.0000 0.0000 -188323.1275 0.0000 -188323.1275 -188323.1275 0.0000 13652.3210 -3743.2913 609237.9502 13652.3210 -3743.2913 PRESSURE: 109 13599.6 118.463 66.9638 104.038 13635.9 -217.733 62.6189 -222.469 13662.4 GPRESSURE: 109 -3534.17 253.094 68.3964 -7.61502 -3901.36 -136.673 21.8065 46.5748 -3888.17 ENERGY: 109 374.0107 560.8388 1689.8853 23.9591 -202805.1467 11894.7309 9.8053 0.0000 0.0000 -188251.9166 0.0000 -188251.9166 -188251.9166 0.0000 13632.6324 -3774.5692 609237.9502 13632.6324 -3774.5692 LINE MINIMIZER BRACKET: DX 0.000279598 0.000279598 DU -9.73607 71.2109 DUDX -180729 108782 395715 PRESSURE: 110 13606.5 125.624 68.8379 111.347 13695 -219.137 64.5399 -223.784 13672.9 GPRESSURE: 110 -3512.38 265.144 69.6746 -0.76207 -3822.77 -137.528 24.0701 46.7678 -3864.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 182.5336 541.2640 1689.2596 23.9935 -202682.4749 11906.7193 9.7231 0.0000 0.0000 -188328.9817 0.0000 -188328.9817 -188328.9817 0.0000 13658.1662 -3733.1116 609237.9502 13658.1662 -3733.1116 LINE MINIMIZER BRACKET: DX 0.000173698 0.0001059 DU -15.5902 5.85418 DUDX -180729 -595.451 108782 LINE MINIMIZER REDUCING GRADIENT FROM 772200 TO 772.2 PRESSURE: 111 13588.6 124.152 70.1817 109.604 13677.4 -216.389 65.7558 -221.183 13654.5 GPRESSURE: 111 -3546.92 260.963 70.7216 -3.31257 -3857.28 -135.845 25.8047 48.2025 -3899.77 ENERGY: 111 183.0978 535.7873 1689.3918 23.9640 -202898.3520 11885.7069 9.8708 0.0000 0.0000 -188570.5334 0.0000 -188570.5334 -188570.5334 0.0000 13640.1852 -3767.9885 609237.9502 13640.1852 -3767.9885 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 736124 TO 736.124 PRESSURE: 112 13571 127.519 69.0965 112.837 13688.2 -215.76 64.5922 -220.619 13640.4 GPRESSURE: 112 -3570.06 267.709 68.5495 1.19336 -3847.55 -132.885 24.7078 50.1612 -3920.97 ENERGY: 112 129.1476 533.4410 1689.0604 24.0118 -203001.4203 11876.3861 9.9686 0.0000 0.0000 -188739.4048 0.0000 -188739.4048 -188739.4048 0.0000 13633.1830 -3779.5251 609237.9502 13633.1830 -3779.5251 PRESSURE: 113 13549.4 130.68 65.7142 115.866 13685.5 -215.074 61.1325 -219.996 13623.1 GPRESSURE: 113 -3597.76 274.531 64.2654 5.61317 -3851.19 -129.438 21.4213 52.6083 -3945.74 ENERGY: 113 153.4054 540.9136 1688.7778 24.0790 -203104.2059 11867.5951 10.0814 0.0000 0.0000 -188819.3535 0.0000 -188819.3535 -188819.3535 0.0000 13619.3344 -3798.2306 609237.9502 13619.3344 -3798.2306 PRESSURE: 114 13524 133.434 60.0721 118.487 13669.1 -214.4 55.4119 -219.386 13602.8 GPRESSURE: 114 -3629.9 281.145 57.9503 9.75387 -3868.5 -125.591 16.035 55.4075 -3974.1 ENERGY: 114 256.4753 558.0850 1688.5446 24.1618 -203206.6651 11859.3407 10.2092 0.0000 0.0000 -188809.8486 0.0000 -188809.8486 -188809.8486 0.0000 13598.6333 -3824.1682 609237.9502 13598.6333 -3824.1682 LINE MINIMIZER BRACKET: DX 0.000293461 0.000293461 DU -79.9488 9.505 DUDX -424331 -120131 186197 PRESSURE: 115 13539.9 131.82 63.7642 116.953 13680.7 -214.811 59.1512 -219.758 13615.4 GPRESSURE: 115 -3609.89 277.168 62.022 7.27932 -3856.35 -127.971 19.5538 53.6644 -3956.51 ENERGY: 115 184.5686 546.5099 1688.6798 24.1099 -203144.6176 11864.2767 10.1300 0.0000 0.0000 -188826.3427 0.0000 -188826.3427 -188826.3427 0.0000 13611.9962 -3807.5831 609237.9502 13611.9962 -3807.5831 LINE MINIMIZER BRACKET: DX 0.000115571 0.00017789 DU -6.9892 16.4942 DUDX -120131 237.403 186197 LINE MINIMIZER REDUCING GRADIENT FROM 684715 TO 684.715 PRESSURE: 116 13508.6 131.653 61.2414 116.421 13649.5 -211.984 56.4625 -217.127 13585.2 GPRESSURE: 116 -3664.66 276.996 59.5765 9.93786 -3911.23 -122.353 18.0504 55.4112 -4010.73 ENERGY: 116 179.7995 553.3487 1688.8070 24.1313 -203440.0755 11837.1953 10.3691 0.0000 0.0000 -189146.4246 0.0000 -189146.4246 -189146.4246 0.0000 13581.1299 -3862.2067 609237.9502 13581.1299 -3862.2067 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 653703 TO 653.703 PRESSURE: 117 13512.9 125.469 65.0109 110.128 13642.3 -212.225 60.1966 -217.435 13585.7 GPRESSURE: 117 -3669.71 266.474 63.4723 3.85248 -3932.55 -123.721 21.3271 52.7666 -4018.43 ENERGY: 117 128.1808 544.8675 1689.1291 24.0512 -203530.4702 11828.2084 10.3980 0.0000 0.0000 -189305.6352 0.0000 -189305.6352 -189305.6352 0.0000 13580.3053 -3873.5635 609237.9502 13580.3053 -3873.5635 PRESSURE: 118 13513.8 119.469 66.788 104.018 13622.6 -212.139 61.9366 -217.417 13583.6 GPRESSURE: 118 -3679.23 256.628 64.9855 -1.66529 -3966.16 -124.127 22.0807 51.0642 -4029.78 ENERGY: 118 146.5600 545.9941 1689.4909 23.9844 -203620.6661 11819.7164 10.4399 0.0000 0.0000 -189384.4804 0.0000 -189384.4804 -189384.4804 0.0000 13573.3364 -3891.7213 609237.9502 13573.3364 -3891.7213 PRESSURE: 119 13511.3 113.814 66.5618 98.255 13590.6 -211.623 61.6753 -216.968 13578.9 GPRESSURE: 119 -3693.26 247.565 64.0648 -6.58551 -4011.69 -123.598 20.2243 50.3349 -4044.83 ENERGY: 119 234.4881 556.8819 1689.8929 23.9371 -203710.5878 11811.7166 10.4948 0.0000 0.0000 -189383.1764 0.0000 -189383.1764 -189383.1764 0.0000 13560.2587 -3916.5916 609237.9502 13560.2587 -3916.5916 LDB: ============= START OF LOAD BALANCING ============== 5.65741 LDB: ============== END OF LOAD BALANCING =============== 5.65757 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.65914 LINE MINIMIZER BRACKET: DX 0.000305303 0.000305303 DU -78.8452 1.30403 DUDX -389743 -127254 133278 PRESSURE: 120 13513 116.678 66.9319 101.176 13608.6 -211.949 62.0642 -217.26 13581.7 GPRESSURE: 120 -3683.1 254.014 62.0153 -4.98374 -3985.62 -126.624 20.6963 49.137 -4037.56 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.512078, 0.00377375/step Wall: 0.512077, 0.00377375/step, 0.00197074 hours remaining, 210.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 180.4533 550.0058 1689.6803 23.9584 -203664.2431 11815.7825 10.4648 0.0000 0.0000 -189393.8980 0.0000 -189393.8980 -189393.8980 0.0000 13567.7629 -3902.0945 609237.9502 13567.7629 -3902.0945 LINE MINIMIZER BRACKET: DX 0.000147694 0.000157609 DU -9.4176 10.7216 DUDX -127254 -958.07 133278 PRESSURE: 121 13512.9 116.384 66.911 100.877 13607 -211.924 62.0404 -217.237 13581.4 GPRESSURE: 121 -3683.81 253.544 61.9555 -5.24043 -3987.98 -126.596 20.5896 49.097 -4038.32 ENERGY: 121 185.0286 550.5724 1689.7011 23.9559 -203668.8169 11815.3694 10.4677 0.0000 0.0000 -189393.7218 0.0000 -189393.7218 -189393.7218 0.0000 13567.0945 -3903.3719 609237.9502 13567.0945 -3903.3719 LINE MINIMIZER BRACKET: DX 0.000147694 1.57609e-05 DU -9.4176 0.176184 DUDX -127254 -958.07 12492.5 PRESSURE: 122 13513 116.651 66.9277 101.148 13608.5 -211.944 62.0594 -217.254 13581.6 GPRESSURE: 122 -3683.17 253.969 62.0045 -5.01019 -3985.87 -126.617 20.6836 49.1329 -4037.63 ENERGY: 122 180.9025 550.0612 1689.6824 23.9581 -203664.6900 11815.7377 10.4651 0.0000 0.0000 -189393.8829 0.0000 -189393.8829 -189393.8829 0.0000 13567.6956 -3902.2227 609237.9502 13567.6956 -3902.2227 LINE MINIMIZER BRACKET: DX 0.000147694 1.57609e-06 DU -9.4176 0.0150758 DUDX -127254 -958.07 387.238 LINE MINIMIZER REDUCING GRADIENT FROM 727919 TO 727.919 PRESSURE: 123 13472.3 111.358 68.4651 95.1948 13574.7 -206.635 63.2846 -212.31 13540 GPRESSURE: 123 -3764.52 242.537 62.5021 -11.921 -4061.98 -122.552 22.6393 51.3623 -4120.82 ENERGY: 123 187.8339 540.5671 1690.0731 23.8909 -204183.0458 11772.8008 10.8452 0.0000 0.0000 -189957.0347 0.0000 -189957.0347 -189957.0347 0.0000 13528.9981 -3982.4413 609237.9502 13528.9981 -3982.4413 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 682310 TO 682.31 PRESSURE: 124 13457 114.685 67.3719 98.4139 13581.5 -206.579 62.1301 -212.304 13526.9 GPRESSURE: 124 -3784.07 249.754 60.8968 -6.91971 -4056.27 -120.071 22.3786 52.7152 -4140.33 ENERGY: 124 135.4158 539.0656 1689.7680 23.9468 -204267.8151 11766.3852 10.9400 0.0000 0.0000 -190102.2937 0.0000 -190102.2937 -190102.2937 0.0000 13521.8015 -3993.5573 609237.9502 13521.8015 -3993.5573 PRESSURE: 125 13438.5 119.393 64.2995 103.015 13577.4 -205.588 58.9949 -211.364 13511.3 GPRESSURE: 125 -3807.47 258.643 57.4384 -0.39441 -4061.48 -116.313 20.1581 55.3446 -4162.54 ENERGY: 125 145.5210 546.1922 1689.5031 24.0239 -204352.4649 11760.3697 11.0463 0.0000 0.0000 -190175.8087 0.0000 -190175.8087 -190175.8087 0.0000 13509.0579 -4010.4972 609237.9502 13509.0579 -4010.4972 PRESSURE: 126 13416.7 125.311 59.2886 108.825 13562.3 -203.759 53.9229 -209.587 13493.4 GPRESSURE: 126 -3834.59 268.927 52.1948 7.44012 -4077.81 -111.435 16.0639 59.0656 -4187.43 ENERGY: 126 217.5573 562.5302 1689.2834 24.1154 -204436.9797 11754.7942 11.1642 0.0000 0.0000 -190177.5352 0.0000 -190177.5352 -190177.5352 0.0000 13490.8082 -4033.2765 609237.9502 13490.8082 -4033.2765 PRESSURE: 127 13392 132.23 52.3804 115.638 13536.3 -201.182 46.9503 -207.06 13473.1 GPRESSURE: 127 -3865.31 280.245 45.2276 16.3278 -4105.4 -105.569 10.154 63.6975 -4214.96 ENERGY: 127 350.3666 589.3014 1689.1196 24.2189 -204521.3175 11749.7101 11.2936 0.0000 0.0000 -190107.3074 0.0000 -190107.3074 -190107.3074 0.0000 13467.1356 -4061.8881 609237.9502 13467.1356 -4061.8881 LINE MINIMIZER BRACKET: DX 0.00027048 0.00027048 DU -1.72647 70.2278 DUDX -138801 127888 395950 PRESSURE: 128 13427.5 122.346 61.9141 105.912 13570.9 -204.731 56.5776 -210.535 13502.2 GPRESSURE: 128 -3821.23 263.862 54.9125 3.54819 -4068.63 -113.894 18.2434 57.1639 -4175.24 ENERGY: 128 175.5823 553.5334 1689.3813 24.0702 -204396.7446 11757.3899 11.1066 0.0000 0.0000 -190185.6809 0.0000 -190185.6809 -190185.6809 0.0000 13500.1857 -4021.6985 609237.9502 13500.1857 -4021.6985 LINE MINIMIZER BRACKET: DX 0.000141669 0.000128811 DU -9.87222 8.14575 DUDX -138801 718.436 127888 PRESSURE: 129 13428.6 122.044 62.1814 105.617 13571.7 -204.824 56.8471 -210.625 13503.1 GPRESSURE: 129 -3819.81 263.331 55.1879 3.14766 -4067.78 -114.147 18.4614 56.969 -4173.95 ENERGY: 129 171.8148 552.6817 1689.3929 24.0654 -204392.3560 11757.6865 11.1004 0.0000 0.0000 -190185.6143 0.0000 -190185.6143 -190185.6143 0.0000 13501.1329 -4020.5138 609237.9502 13501.1329 -4020.5138 LINE MINIMIZER BRACKET: DX 1.41669e-05 0.000128811 DU -0.0666106 8.14575 DUDX -13249.1 718.436 127888 PRESSURE: 130 13427.6 122.315 61.9435 105.881 13571 -204.737 56.6067 -210.541 13502.3 GPRESSURE: 130 -3821.07 263.807 54.9411 3.50761 -4068.54 -113.915 18.2687 57.1461 -4175.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 175.1979 553.4470 1689.3825 24.0697 -204396.2695 11757.4250 11.1060 0.0000 0.0000 -190185.6414 0.0000 -190185.6414 -190185.6414 0.0000 13500.2891 -4021.5720 609237.9502 13500.2891 -4021.5720 LINE MINIMIZER BRACKET: DX 1.41669e-06 0.000128811 DU -0.0395199 8.14575 DUDX -678.479 718.436 127888 LINE MINIMIZER REDUCING GRADIENT FROM 575707 TO 575.707 PRESSURE: 131 13393.4 123.483 58.4174 106.629 13534.5 -200.813 52.885 -206.847 13471.2 GPRESSURE: 131 -3882.41 265.472 51.6518 9.02884 -4131.43 -106.068 15.6608 60.4129 -4234.03 ENERGY: 131 168.6469 563.9089 1689.5619 24.0988 -204733.0995 11731.9774 11.4044 0.0000 0.0000 -190543.5012 0.0000 -190543.5012 -190543.5012 0.0000 13466.3414 -4082.6225 609237.9502 13466.3414 -4082.6225 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 550979 TO 550.979 PRESSURE: 132 13399.2 114.632 62.1762 97.6801 13533.4 -202.57 56.6077 -208.667 13474 GPRESSURE: 132 -3884.66 251.465 55.0716 -0.961014 -4143.48 -109.524 18.0202 56.3812 -4238.19 ENERGY: 132 130.5060 553.4387 1689.8509 24.0038 -204812.7445 11725.5578 11.4210 0.0000 0.0000 -190677.9663 0.0000 -190677.9663 -190677.9663 0.0000 13468.8792 -4088.7745 609237.9502 13468.8792 -4088.7745 PRESSURE: 133 13402.6 107.649 64.2767 90.5974 13523.4 -203.05 58.6696 -209.21 13475 GPRESSURE: 133 -3890.22 239.58 56.6509 -8.91512 -4164.61 -111.415 18.4253 53.9032 -4244.67 ENERGY: 133 141.9773 551.1354 1690.1730 23.9278 -204892.2255 11719.5198 11.4468 0.0000 0.0000 -190754.0454 0.0000 -190754.0454 -190754.0454 0.0000 13466.9601 -4099.8353 609237.9502 13466.9601 -4099.8353 PRESSURE: 134 13403.2 102.698 64.6831 85.5468 13504.4 -202.136 59.0371 -208.36 13474 GPRESSURE: 134 -3899.15 230.106 56.3554 -14.6334 -4194.62 -111.594 16.783 53.1641 -4253.56 ENERGY: 134 203.9853 556.3334 1690.5242 23.8861 -204971.4883 11713.8567 11.4819 0.0000 0.0000 -190771.4207 0.0000 -190771.4207 -190771.4207 0.0000 13460.5530 -4115.7793 609237.9502 13460.5530 -4115.7793 PRESSURE: 135 13401.1 99.9645 63.3501 82.7154 13476.6 -199.75 57.6654 -206.038 13471.2 GPRESSURE: 135 -3911.5 223.319 54.1359 -17.9201 -4233.36 -109.97 13.0129 54.2884 -4264.93 ENERGY: 135 316.9897 568.7686 1690.9054 23.9194 -205050.5525 11708.5306 11.5263 0.0000 0.0000 -190729.9125 0.0000 -190729.9125 -190729.9125 0.0000 13449.6265 -4136.5974 609237.9502 13449.6265 -4136.5974 LINE MINIMIZER BRACKET: DX 0.000296913 0.000296913 DU -17.3753 41.5082 DUDX -158074 38347.7 234604 PRESSURE: 136 13403.3 103.507 64.7422 86.3762 13508.9 -202.432 59.1043 -208.643 13474.4 GPRESSURE: 136 -3897.11 231.777 56.5684 -13.6876 -4187.97 -111.698 17.283 53.1669 -4251.61 ENERGY: 136 187.6616 554.7099 1690.4528 23.8903 -204955.8005 11714.9471 11.4742 0.0000 0.0000 -190772.6646 0.0000 -190772.6646 -190772.6646 0.0000 13462.1798 -4112.2310 609237.9502 13462.1798 -4112.2310 LINE MINIMIZER BRACKET: DX 0.000238142 5.87707e-05 DU -18.6192 1.24388 DUDX -158074 -548.929 38347.7 LINE MINIMIZER REDUCING GRADIENT FROM 685582 TO 685.582 PRESSURE: 137 13376.4 99.3536 65.5584 81.7249 13489.5 -198.267 59.6817 -204.762 13444.5 GPRESSURE: 137 -3954.92 222.696 56.4743 -19.7545 -4240.6 -109.498 18.5071 54.7778 -4313.07 ENERGY: 137 194.3767 543.9111 1690.7697 23.8385 -205349.7235 11688.6655 11.7729 0.0000 0.0000 -191196.3892 0.0000 -191196.3892 -191196.3892 0.0000 13436.8052 -4169.5290 609237.9502 13436.8052 -4169.5290 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 640497 TO 640.497 PRESSURE: 138 13363.7 103.119 65.1078 85.4054 13492 -197.824 59.1813 -204.36 13433.3 GPRESSURE: 138 -3971.22 230.615 55.6895 -14.2723 -4239.47 -107.144 19.5226 56.6668 -4330.44 ENERGY: 138 142.6068 539.8306 1690.4942 23.8721 -205419.1278 11684.2817 11.8665 0.0000 0.0000 -191326.1759 0.0000 -191326.1759 -191326.1759 0.0000 13429.6602 -4180.3732 609237.9502 13429.6602 -4180.3732 PRESSURE: 139 13348 109.391 62.9069 91.5931 13485.9 -195.786 56.9314 -202.361 13420.2 GPRESSURE: 139 -3991.28 241.727 52.7467 -5.74416 -4247.02 -102.537 18.2373 60.8256 -4350.44 ENERGY: 139 140.6032 543.6720 1690.2406 23.9454 -205488.4299 11680.2003 11.9699 0.0000 0.0000 -191397.7985 0.0000 -191397.7985 -191397.7985 0.0000 13418.0307 -4196.2448 609237.9502 13418.0307 -4196.2448 PRESSURE: 140 13329.5 117.998 58.9774 100.114 13471.3 -192.279 52.9505 -198.894 13405.1 GPRESSURE: 140 -4014.67 255.261 49.0381 4.70964 -4265.08 -94.8669 16.7415 67.6564 -4375.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 186.7694 556.2974 1690.0118 24.0410 -205557.6908 11676.4626 12.0831 0.0000 0.0000 -191412.0255 0.0000 -191412.0255 -191412.0255 0.0000 13401.9851 -4218.3618 609237.9502 13401.9851 -4218.3618 PRESSURE: 141 13308.4 128.686 53.4121 110.716 13448.3 -187.414 47.3343 -194.069 13388.3 GPRESSURE: 141 -4041.65 271.772 42.2647 18.5618 -4290.73 -86.148 11.4116 75.8186 -4400.09 ENERGY: 141 278.9287 579.0661 1689.8168 24.1516 -205626.8138 11673.1310 12.2061 0.0000 0.0000 -191369.5135 0.0000 -191369.5135 -191369.5135 0.0000 13381.6624 -4244.1577 609237.9502 13381.6624 -4244.1577 LINE MINIMIZER BRACKET: DX 0.000248351 0.000248351 DU -14.227 42.512 DUDX -172501 57523 284156 PRESSURE: 142 13334.4 115.63 60.1249 97.7674 13475.8 -193.294 54.1108 -199.899 13409.1 GPRESSURE: 142 -4008.43 251.479 50.4792 1.60772 -4260.08 -96.7512 17.8031 65.8821 -4369.46 ENERGY: 142 170.7656 552.2727 1690.0658 24.0155 -205540.3296 11677.3621 12.0538 0.0000 0.0000 -191413.7941 0.0000 -191413.7941 -191413.7941 0.0000 13406.4164 -4212.6585 609237.9502 13406.4164 -4212.6585 LINE MINIMIZER BRACKET: DX 0.000186135 6.22159e-05 DU -15.9956 1.76866 DUDX -172501 88.0229 57523 LINE MINIMIZER REDUCING GRADIENT FROM 518880 TO 518.88 PRESSURE: 143 13273.5 124.944 53.9736 106.3 13398.6 -180.382 47.5744 -187.43 13357.5 GPRESSURE: 143 -4121.51 261.929 45.0314 20.5734 -4387.68 -75.7636 13.0355 79.1006 -4475.51 ENERGY: 143 162.0878 563.1419 1690.3023 24.0789 -206169.3576 11640.7176 12.6765 0.0000 0.0000 -192076.3526 0.0000 -192076.3526 -192076.3526 0.0000 13343.2086 -4328.2348 609237.9502 13343.2086 -4328.2348 PRESSURE: 144 13212.2 132.517 45.0359 113.093 13318.3 -168.191 38.2512 -175.683 13308.1 GPRESSURE: 144 -4235.12 270.434 36.6646 37.3548 -4517.38 -55.436 5.2838 92.0023 -4579.22 ENERGY: 144 199.7407 586.1254 1690.6454 24.1601 -206783.1737 11612.1267 13.3341 0.0000 0.0000 -192657.0413 0.0000 -192657.0413 -192657.0413 0.0000 13279.5023 -4443.9052 609237.9502 13279.5023 -4443.9052 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 820165 TO 820.165 PRESSURE: 145 13230.4 113.569 52.4152 94.0774 13345.4 -176.525 45.6014 -184.066 13315.6 GPRESSURE: 145 -4219.96 244.563 43.028 12.9133 -4492.85 -69.3318 10.2707 80.4037 -4572.57 ENERGY: 145 142.9277 559.6533 1690.8631 23.9851 -206835.0625 11609.6101 13.2664 0.0000 0.0000 -192794.7568 0.0000 -192794.7568 -192794.7568 0.0000 13297.1264 -4428.4608 609237.9502 13297.1264 -4428.4608 PRESSURE: 146 13243.1 97.2462 56.7515 77.6855 13368.3 -182.912 49.9064 -190.502 13320.2 GPRESSURE: 146 -4210.59 221.316 46.1745 -8.98043 -4472.44 -81.1201 11.9911 70.962 -4569.59 ENERGY: 146 129.0779 543.9960 1691.1588 23.8308 -206887.0469 11607.4661 13.2154 0.0000 0.0000 -192878.3019 0.0000 -192878.3019 -192878.3019 0.0000 13310.5245 -4417.5431 609237.9502 13310.5245 -4417.5431 PRESSURE: 147 13250.3 83.7734 58.0718 64.1438 13386.8 -187.289 51.1964 -194.928 13321.7 GPRESSURE: 147 -4207.09 200.934 46.1665 -28.0453 -4456.33 -90.7053 10.5153 63.7557 -4570.31 ENERGY: 147 159.3614 538.5200 1691.5469 23.7033 -206939.1860 11605.6351 13.1810 0.0000 0.0000 -192907.2383 0.0000 -192907.2383 -192907.2383 0.0000 13319.6172 -4411.2458 609237.9502 13319.6172 -4411.2458 PRESSURE: 148 13252 73.3197 56.3476 53.6227 13400.9 -189.567 49.4432 -197.255 13320.2 GPRESSURE: 148 -4209.51 183.574 43.0161 -44.0681 -4444.67 -97.9657 5.85578 58.8843 -4574.72 ENERGY: 148 234.9294 542.5813 1692.0589 23.6155 -206991.3352 11604.0649 13.1631 0.0000 0.0000 -192880.9221 0.0000 -192880.9221 -192880.9221 0.0000 13324.3606 -4409.6319 609237.9502 13324.3606 -4409.6319 LINE MINIMIZER BRACKET: DX 0.000205136 0.000205136 DU -28.9364 26.3162 DUDX -274585 -6195.89 265015 PRESSURE: 149 13250.8 82.5853 58.0288 62.9488 13388.4 -187.615 51.1511 -195.26 13321.7 GPRESSURE: 149 -4207.07 199.056 45.989 -29.7889 -4454.96 -91.5361 10.1868 63.1571 -4570.6 ENERGY: 149 164.8612 538.5083 1691.5915 23.6925 -206944.4215 11605.4637 13.1784 0.0000 0.0000 -192907.1260 0.0000 -192907.1260 -192907.1260 0.0000 13320.2842 -4410.8767 609237.9502 13320.2842 -4410.8767 LINE MINIMIZER BRACKET: DX 0.000205136 2.05136e-05 DU -28.9364 0.112288 DUDX -274585 -6195.89 20773.6 PRESSURE: 150 13250.4 83.4558 58.0597 63.8247 13387.3 -187.379 51.1839 -195.02 13321.7 GPRESSURE: 150 -4207.08 200.432 46.121 -28.5113 -4455.96 -90.9253 10.43 63.5946 -4570.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 160.7765 538.5088 1691.5584 23.7004 -206940.5672 11605.5861 13.1803 0.0000 0.0000 -192907.2567 0.0000 -192907.2567 -192907.2567 0.0000 13319.7976 -4411.1443 609237.9502 13319.7976 -4411.1443 LINE MINIMIZER BRACKET: DX 5.4457e-06 1.50679e-05 DU -0.0184034 0.130691 DUDX -6195.89 941.993 20773.6 PRESSURE: 151 13250.4 83.49 58.0652 63.8579 13387.2 -187.368 51.1892 -195.008 13321.7 GPRESSURE: 151 -4207.07 200.485 46.1298 -28.4613 -4456 -90.9011 10.4437 63.6152 -4570.38 ENERGY: 151 160.6206 538.5099 1691.5571 23.7007 -206940.3928 11605.5945 13.1804 0.0000 0.0000 -192907.2296 0.0000 -192907.2296 -192907.2296 0.0000 13319.7841 -4411.1484 609237.9502 13319.7841 -4411.1484 LINE MINIMIZER BRACKET: DX 5.93532e-07 1.50679e-05 DU -0.0271345 0.130691 DUDX 161.31 941.993 20773.6 PRESSURE: 152 13250.4 83.4559 58.0598 63.8247 13387.3 -187.379 51.1839 -195.02 13321.7 GPRESSURE: 152 -4207.08 200.432 46.1211 -28.5112 -4455.96 -90.9252 10.43 63.5944 -4570.39 ENERGY: 152 160.7765 538.5088 1691.5584 23.7004 -206940.5686 11605.5861 13.1803 0.0000 0.0000 -192907.2581 0.0000 -192907.2581 -192907.2581 0.0000 13319.7975 -4411.1443 609237.9502 13319.7975 -4411.1443 LINE MINIMIZER REDUCING GRADIENT FROM 354847 TO 354.847 PRESSURE: 153 13247.8 79.1418 62.0072 59.2304 13376.8 -186.119 54.9917 -193.932 13307.6 GPRESSURE: 153 -4231.14 196.508 48.467 -32.0565 -4493.98 -90.5289 14.8765 63.5377 -4607.07 ENERGY: 153 168.0833 540.9753 1691.8657 23.6392 -207186.2700 11595.6586 13.3799 0.0000 0.0000 -193152.6679 0.0000 -193152.6679 -193152.6679 0.0000 13310.7125 -4444.0624 609237.9502 13310.7125 -4444.0624 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 335743 TO 335.743 PRESSURE: 154 13230.8 89.972 61.5626 69.9473 13354.1 -181.017 54.4708 -188.889 13298.4 GPRESSURE: 154 -4257.21 212.231 49.659 -14.9855 -4526.27 -79.5714 16.7934 70.8929 -4626.76 ENERGY: 154 135.9603 548.1061 1691.6176 23.7605 -207287.6683 11591.3454 13.5516 0.0000 0.0000 -193283.3269 0.0000 -193283.3269 -193283.3269 0.0000 13294.4383 -4470.0818 609237.9502 13294.4383 -4470.0818 PRESSURE: 155 13209.4 103.078 58.6374 82.9378 13327.2 -174.347 51.4682 -182.279 13286.9 GPRESSURE: 155 -4288.99 229.601 48.1211 3.71983 -4563.85 -67.3736 15.8567 79.5737 -4649.62 ENERGY: 155 140.5005 565.7122 1691.4736 23.9051 -207388.8455 11587.5292 13.7384 0.0000 0.0000 -193365.9864 0.0000 -193365.9864 -193365.9864 0.0000 13274.5186 -4500.8188 609237.9502 13274.5186 -4500.8188 PRESSURE: 156 13183.7 118.23 53.2681 97.9756 13296.2 -166.209 46.0216 -174.2 13273.1 GPRESSURE: 156 -4326.4 248.117 43.8037 23.5482 -4606.64 -54.2035 12.0374 89.3366 -4675.7 ENERGY: 156 180.4507 594.3782 1691.4216 24.0681 -207489.7449 11584.2743 13.9404 0.0000 0.0000 -193401.2115 0.0000 -193401.2115 -193401.2115 0.0000 13251.0380 -4536.2459 609237.9502 13251.0380 -4536.2459 PRESSURE: 157 13153.8 135.155 45.4596 114.787 13261.3 -156.666 38.1368 -164.716 13257.2 GPRESSURE: 157 -4369.29 267.32 36.6343 44.014 -4654.48 -40.217 5.26982 100.033 -4705.04 ENERGY: 157 254.7766 634.4668 1691.4563 24.2475 -207590.3521 11581.6964 14.1576 0.0000 0.0000 -193389.5509 0.0000 -193389.5509 -193389.5509 0.0000 13224.1047 -4576.2659 609237.9502 13224.1047 -4576.2659 LINE MINIMIZER BRACKET: DX 0.000461474 0.000461474 DU -35.2251 11.6606 DUDX -127307 -25156.3 75260.3 PRESSURE: 158 13176.7 122.297 51.5481 102.016 13287.9 -163.962 44.283 -171.967 13269.4 GPRESSURE: 158 -4336.58 252.868 42.2817 28.618 -4618.08 -50.7889 10.6252 91.9274 -4682.69 ENERGY: 158 195.7971 603.2680 1691.4215 24.1114 -207514.8140 11583.5658 13.9932 0.0000 0.0000 -193402.6571 0.0000 -193402.6571 -193402.6571 0.0000 13244.6518 -4545.7833 609237.9502 13244.6518 -4545.7833 LINE MINIMIZER BRACKET: DX 0.000115113 0.000346361 DU -1.44567 13.1063 DUDX -25156.3 39.217 75260.3 LINE MINIMIZER REDUCING GRADIENT FROM 805606 TO 805.606 PRESSURE: 159 13175.8 100.135 56.0776 79.4861 13295.9 -172.272 48.6266 -180.5 13257.2 GPRESSURE: 159 -4359.56 223.063 44.3208 2.98358 -4626.88 -61.6391 10.9349 81.3252 -4718.33 ENERGY: 159 140.5640 565.4382 1692.2037 23.9143 -207823.2981 11573.9240 14.1557 0.0000 0.0000 -193813.0982 0.0000 -193813.0982 -193813.0982 0.0000 13242.9772 -4568.2544 609237.9502 13242.9772 -4568.2544 PRESSURE: 160 13166.5 81.7958 55.1425 60.7834 13302.4 -178.31 47.5049 -186.757 13241.3 GPRESSURE: 160 -4392.02 194.767 37.9091 -22.5886 -4637.19 -69.2137 9.32922 74.473 -4756.03 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.637388, 0.00313277/step Wall: 0.637388, 0.00313277/step, 0.00160119 hours remaining, 210.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 142.2814 546.0091 1693.0978 23.7618 -208128.6243 11566.5085 14.3441 0.0000 0.0000 -194142.6215 0.0000 -194142.6215 -194142.6215 0.0000 13236.7560 -4595.0824 609237.9502 13236.7560 -4595.0824 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 272458 TO 272.458 PRESSURE: 161 13172.5 82.9604 60.2494 61.7979 13299.2 -173.692 52.5275 -182.212 13242.1 GPRESSURE: 161 -4394.04 198.058 42.8025 -20.603 -4659.38 -65.5116 16.2314 78.3035 -4763.25 ENERGY: 161 136.7588 541.6995 1692.9939 23.6654 -208256.8973 11563.3092 14.4428 0.0000 0.0000 -194284.0276 0.0000 -194284.0276 -194284.0276 0.0000 13237.9109 -4605.5532 609237.9502 13237.9109 -4605.5532 PRESSURE: 162 13173.7 81.1007 61.5075 59.7891 13293.6 -171.387 53.7007 -179.982 13240.3 GPRESSURE: 162 -4402.55 198.471 43.9614 -21.3898 -4683.96 -63.9678 19.3239 79.8907 -4773.62 ENERGY: 162 166.7141 545.1584 1693.0118 23.5729 -208384.6117 11560.5928 14.5449 0.0000 0.0000 -194381.0168 0.0000 -194381.0168 -194381.0168 0.0000 13235.8867 -4620.0440 609237.9502 13235.8867 -4620.0440 PRESSURE: 163 13170.3 76.2002 58.846 54.7396 13285.8 -171.429 50.9556 -180.096 13236 GPRESSURE: 163 -4417.53 195.719 41.0781 -25.1621 -4710.04 -64.5155 18.2697 79.2528 -4787.33 ENERGY: 163 232.5071 556.0278 1693.1690 23.5154 -208511.6266 11558.3072 14.6502 0.0000 0.0000 -194433.4499 0.0000 -194433.4499 -194433.4499 0.0000 13230.6887 -4638.3014 609237.9502 13230.6887 -4638.3014 PRESSURE: 164 13162.1 68.2534 52.273 46.6443 13275.8 -173.818 44.2977 -182.557 13229 GPRESSURE: 164 -4438.82 189.495 33.9923 -32.0515 -4737.15 -67.1248 12.8892 76.3596 -4804.63 ENERGY: 164 333.9410 574.2577 1693.5468 23.6180 -208638.1416 11556.4221 14.7589 0.0000 0.0000 -194441.5971 0.0000 -194441.5971 -194441.5971 0.0000 13222.2695 -4660.1998 609237.9502 13222.2695 -4660.1998 PRESSURE: 165 13149.1 57.3521 41.7827 35.5926 13263.8 -178.488 33.7237 -187.303 13219.3 GPRESSURE: 165 -4465.97 179.351 22.5332 -42.1569 -4765.25 -71.8559 3.10038 71.1087 -4825.67 ENERGY: 165 469.6612 600.7381 1694.4271 24.4512 -208764.0523 11554.9255 14.8708 0.0000 0.0000 -194404.9784 0.0000 -194404.9784 -194404.9784 0.0000 13210.7188 -4685.6292 609237.9502 13210.7188 -4685.6292 LINE MINIMIZER BRACKET: DX 0.000600498 0.000600498 DU -8.14714 36.6186 DUDX -55949.9 12759.9 81772.6 PRESSURE: 166 13164.5 70.4869 54.2463 48.9135 13278.4 -173.024 46.2925 -181.747 13231 GPRESSURE: 166 -4433 191.367 36.1598 -30.069 -4730.51 -66.3115 14.6298 77.2565 -4800.08 ENERGY: 166 306.0059 568.9738 1693.4276 23.5622 -208607.5234 11556.8418 14.7322 0.0000 0.0000 -194443.9800 0.0000 -194443.9800 -194443.9800 0.0000 13224.6078 -4654.5283 609237.9502 13224.6078 -4654.5283 LINE MINIMIZER BRACKET: DX 0.000454977 0.000145521 DU -10.5301 2.38296 DUDX -55949.9 -3849.32 12759.9 PRESSURE: 167 13164.3 70.2795 54.0596 48.703 13278.1 -173.1 46.1024 -181.826 13230.8 GPRESSURE: 167 -4433.57 191.198 35.9571 -30.2523 -4731.18 -66.3899 14.4672 77.1659 -4800.53 ENERGY: 167 308.6950 569.4639 1693.4386 23.5664 -208610.6239 11556.7968 14.7349 0.0000 0.0000 -194443.9283 0.0000 -194443.9283 -194443.9283 0.0000 13224.3740 -4655.0924 609237.9502 13224.3740 -4655.0924 LINE MINIMIZER BRACKET: DX 0.000454977 1.45521e-05 DU -10.5301 0.0517506 DUDX -55949.9 -3849.32 -2192.33 PRESSURE: 168 13164.5 70.487 54.2463 48.9135 13278.4 -173.023 46.2924 -181.747 13231 GPRESSURE: 168 -4433 191.367 36.1599 -30.069 -4730.51 -66.3112 14.6297 77.2567 -4800.08 ENERGY: 168 306.0058 568.9737 1693.4276 23.5622 -208607.5236 11556.8418 14.7322 0.0000 0.0000 -194443.9803 0.0000 -194443.9803 -194443.9803 0.0000 13224.6076 -4654.5284 609237.9502 13224.6076 -4654.5284 LINE MINIMIZER REDUCING GRADIENT FROM 992678 TO 992.678 PRESSURE: 169 13159.8 72.5997 57.5746 50.9164 13273.8 -172.136 49.5569 -180.938 13221.1 GPRESSURE: 169 -4446.49 189.579 38.3146 -29.0845 -4738.79 -66.8252 16.1349 77.0158 -4820.66 ENERGY: 169 228.0360 555.5401 1693.3561 23.4979 -208716.3918 11555.5836 14.8433 0.0000 0.0000 -194645.5347 0.0000 -194645.5347 -194645.5347 0.0000 13218.2479 -4668.6447 609237.9502 13218.2479 -4668.6447 PRESSURE: 170 13150 73.2532 57.6837 51.4597 13268.5 -172.151 49.6009 -181.029 13209.2 GPRESSURE: 170 -4465.51 186.116 37.0179 -29.6448 -4747.76 -68.2295 14.1136 75.8582 -4843.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 179.9267 546.4945 1693.3658 23.4726 -208824.8735 11554.6569 14.9581 0.0000 0.0000 -194811.9989 0.0000 -194811.9989 -194811.9989 0.0000 13209.2073 -4685.6256 609237.9502 13209.2073 -4685.6256 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 358460 TO 358.46 PRESSURE: 171 13139.9 77.6258 58.6835 55.7631 13265.7 -168.651 50.5445 -177.59 13206.1 GPRESSURE: 171 -4479.98 186.909 39.0368 -24.0274 -4748.82 -61.8143 14.0262 79.7854 -4854.04 ENERGY: 171 142.0253 539.2569 1693.2339 23.4731 -208897.4444 11553.3591 15.0480 0.0000 0.0000 -194931.0481 0.0000 -194931.0481 -194931.0481 0.0000 13203.8836 -4694.2824 609237.9502 13203.8836 -4694.2824 PRESSURE: 172 13125.4 78.374 55.8845 56.4416 13259.7 -167.968 47.6877 -176.964 13200.7 GPRESSURE: 172 -4501.28 184.335 37.4079 -21.6527 -4752.55 -57.3374 10.2118 81.6903 -4868.55 ENERGY: 172 139.5439 541.9286 1693.2597 23.4948 -208969.7340 11552.4484 15.1400 0.0000 0.0000 -195003.9185 0.0000 -195003.9185 -195003.9185 0.0000 13195.2493 -4707.4584 609237.9502 13195.2493 -4707.4584 PRESSURE: 173 13106.6 75.5437 49.4115 53.542 13250.4 -170.065 41.1599 -179.122 13193 GPRESSURE: 173 -4529.4 178.543 32.1835 -22.5192 -4759.58 -55.0742 2.73233 81.4118 -4886.78 ENERGY: 173 172.8166 554.3541 1693.4114 23.5209 -209041.7481 11552.0347 15.2343 0.0000 0.0000 -195030.3763 0.0000 -195030.3763 -195030.3763 0.0000 13183.3447 -4725.2525 609237.9502 13183.3447 -4725.2525 PRESSURE: 174 13083.5 69.2595 39.4449 47.19 13237.8 -174.849 31.1368 -183.963 13183.3 GPRESSURE: 174 -4564.14 169.719 23.4497 -26.577 -4770.72 -55.3576 -8.31501 78.7607 -4908.4 ENERGY: 174 241.9833 576.3594 1693.6813 23.5472 -209113.5551 11552.2721 15.3306 0.0000 0.0000 -195010.3811 0.0000 -195010.3811 -195010.3811 0.0000 13168.2161 -4747.7565 609237.9502 13168.2161 -4747.7565 LINE MINIMIZER BRACKET: DX 0.000396083 0.000396083 DU -26.4578 19.9951 DUDX -124955 -6818.88 110343 PRESSURE: 175 13104.5 75.0807 48.5872 53.0733 13249.3 -170.403 40.33 -179.465 13192.2 GPRESSURE: 175 -4532.54 177.81 31.4606 -22.78 -4760.48 -54.9881 1.79131 81.2716 -4888.77 ENERGY: 175 178.0717 556.0344 1693.4315 23.5235 -209048.9239 11552.0320 15.2438 0.0000 0.0000 -195030.5869 0.0000 -195030.5869 -195030.5869 0.0000 13181.9840 -4727.2648 609237.9502 13181.9840 -4727.2648 LINE MINIMIZER BRACKET: DX 3.96083e-05 0.000356475 DU -0.210611 20.2057 DUDX -6818.88 4777.44 110343 PRESSURE: 176 13105 75.1945 48.794 53.1884 13249.6 -170.301 40.5379 -179.364 13192.4 GPRESSURE: 176 -4531.79 177.99 31.6379 -22.7203 -4760.27 -54.9936 2.02315 81.3205 -4888.29 ENERGY: 176 176.7853 555.6063 1693.4263 23.5229 -209047.2656 11552.0421 15.2415 0.0000 0.0000 -195030.6412 0.0000 -195030.6412 -195030.6412 0.0000 13182.3066 -4726.7842 609237.9502 13182.3066 -4726.7842 LINE MINIMIZER BRACKET: DX 3.02358e-05 9.37251e-06 DU -0.264944 0.0543339 DUDX -6818.88 1987.49 4777.44 PRESSURE: 177 13105.1 75.2284 48.8604 53.2224 13249.7 -170.284 40.6063 -179.344 13192.4 GPRESSURE: 177 -4531.56 178.042 31.6943 -22.703 -4760.2 -55.0085 2.10319 81.3229 -4888.13 ENERGY: 177 176.3745 555.4693 1693.4246 23.5227 -209046.7267 11552.0369 15.2408 0.0000 0.0000 -195030.6578 0.0000 -195030.6578 -195030.6578 0.0000 13182.4080 -4726.6301 609237.9502 13182.4080 -4726.6301 LINE MINIMIZER BRACKET: DX 2.72123e-05 3.02358e-06 DU -0.281566 0.0166213 DUDX -6818.88 1087.39 1987.49 PRESSURE: 178 13105.3 75.2654 48.9148 53.259 13249.7 -170.264 40.6602 -179.324 13192.5 GPRESSURE: 178 -4531.33 178.099 31.74 -22.6791 -4760.14 -55.0229 2.16264 81.327 -4887.99 ENERGY: 178 176.0067 555.3466 1693.4231 23.5225 -209046.2057 11552.0355 15.2402 0.0000 0.0000 -195030.6312 0.0000 -195030.6312 -195030.6312 0.0000 13182.5071 -4726.4858 609237.9502 13182.5071 -4726.4858 LINE MINIMIZER BRACKET: DX 2.72123e-06 3.02358e-06 DU -0.0266314 0.0166213 DUDX 277.204 1087.39 1987.49 PRESSURE: 179 13105.1 75.2282 48.8604 53.2224 13249.7 -170.284 40.6063 -179.344 13192.4 GPRESSURE: 179 -4531.56 178.042 31.6942 -22.703 -4760.2 -55.0085 2.10332 81.3231 -4888.13 ENERGY: 179 176.3745 555.4693 1693.4246 23.5227 -209046.7265 11552.0369 15.2408 0.0000 0.0000 -195030.6576 0.0000 -195030.6576 -195030.6576 0.0000 13182.4079 -4726.6302 609237.9502 13182.4079 -4726.6302 LINE MINIMIZER REDUCING GRADIENT FROM 450957 TO 450.957 PRESSURE: 180 13080.9 75.8126 47.6103 53.2553 13215.4 -165.666 39.0031 -175.028 13168.1 GPRESSURE: 180 -4600.67 178.22 27.1426 -14.5195 -4837.4 -45.3102 -1.69185 85.7745 -4958.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 176.3990 561.0268 1693.0455 23.4891 -209569.5779 11549.5991 15.7365 0.0000 0.0000 -195550.2818 0.0000 -195550.2818 -195550.2818 0.0000 13154.7986 -4798.7326 609237.9502 13154.7986 -4798.7326 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 433642 TO 433.642 PRESSURE: 181 13093.7 74.7266 54.8944 52.0989 13227.9 -163.624 46.2472 -173.003 13169.8 GPRESSURE: 181 -4590.15 176.37 33.0634 -19.465 -4840.26 -49.9133 5.82697 84.0756 -4957.31 ENERGY: 181 140.5826 544.5120 1692.9022 23.4533 -209636.6880 11549.2057 15.7812 0.0000 0.0000 -195670.2509 0.0000 -195670.2509 -195670.2509 0.0000 13163.7738 -4795.9073 609237.9502 13163.7738 -4795.9073 PRESSURE: 182 13103.6 69.9207 59.3461 47.221 13233.7 -164.532 50.6609 -173.929 13170 GPRESSURE: 182 -4585.7 171.051 36.2303 -27.9539 -4849.3 -56.7335 10.4496 80.1869 -4960.08 ENERGY: 182 142.8175 540.0641 1692.8702 23.4166 -209703.6390 11549.1830 15.8266 0.0000 0.0000 -195739.4610 0.0000 -195739.4610 -195739.4610 0.0000 13169.0957 -4798.3593 609237.9502 13169.0957 -4798.3593 PRESSURE: 183 13110.6 61.4927 60.9052 38.721 13233.3 -168.378 52.1814 -177.792 13168.6 GPRESSURE: 183 -4587.11 162.519 36.7753 -39.5697 -4863.72 -65.3034 12.3509 74.4683 -4966.66 ENERGY: 183 180.4346 548.7630 1692.9999 23.3773 -209770.4998 11549.4473 15.8726 0.0000 0.0000 -195759.6050 0.0000 -195759.6050 -195759.6050 0.0000 13170.8325 -4805.8292 609237.9502 13170.8325 -4805.8292 PRESSURE: 184 13114.8 49.5135 59.594 26.6719 13227 -174.991 50.8323 -184.423 13165.6 GPRESSURE: 184 -4593.87 150.92 34.8328 -54.0332 -4883 -75.2229 11.7484 67.2176 -4977.02 ENERGY: 184 249.7558 572.3416 1693.3791 23.3352 -209837.3173 11549.9958 15.9193 0.0000 0.0000 -195732.5906 0.0000 -195732.5906 -195732.5906 0.0000 13169.1285 -4817.9608 609237.9502 13169.1285 -4817.9608 LINE MINIMIZER BRACKET: DX 0.000336201 0.000336201 DU -20.144 27.0144 DUDX -133477 6788.53 137715 PRESSURE: 185 13110.1 62.5103 60.8754 39.747 13233.6 -167.85 52.156 -177.263 13168.8 GPRESSURE: 185 -4586.65 163.496 36.8466 -38.2516 -4862.03 -64.3543 12.2764 75.0989 -4965.79 ENERGY: 185 175.1123 547.1707 1692.9765 23.3815 -209763.7985 11549.4085 15.8680 0.0000 0.0000 -195759.8811 0.0000 -195759.8811 -195759.8811 0.0000 13170.8277 -4804.8264 609237.9502 13170.8277 -4804.8264 LINE MINIMIZER BRACKET: DX 0.000302581 3.36201e-05 DU -20.4201 0.27609 DUDX -133477 -7209.66 6788.53 PRESSURE: 186 13110.2 62.2722 60.8838 39.506 13233.5 -167.971 52.1641 -177.385 13168.7 GPRESSURE: 186 -4586.75 163.261 36.8331 -38.5565 -4862.42 -64.5716 12.2938 74.9439 -4966 ENERGY: 186 176.3121 547.5078 1692.9814 23.3805 -209765.4086 11549.4159 15.8691 0.0000 0.0000 -195759.9419 0.0000 -195759.9419 -195759.9419 0.0000 13170.8263 -4805.0557 609237.9502 13170.8263 -4805.0557 LINE MINIMIZER BRACKET: DX 7.85869e-06 2.57614e-05 DU -0.0608119 0.336902 DUDX -7209.66 -4010.71 6788.53 PRESSURE: 187 13110.2 62.1819 60.8975 39.4158 13233.5 -168.019 52.177 -177.431 13168.7 GPRESSURE: 187 -4586.79 163.171 36.839 -38.672 -4862.56 -64.6558 12.3143 74.8881 -4966.07 ENERGY: 187 176.7783 547.6396 1692.9834 23.3802 -209766.0001 11549.4145 15.8695 0.0000 0.0000 -195759.9346 0.0000 -195759.9346 -195759.9346 0.0000 13170.8282 -4805.1413 609237.9502 13170.8282 -4805.1413 LINE MINIMIZER BRACKET: DX 7.85869e-06 3.02313e-06 DU -0.0608119 0.0072321 DUDX -7209.66 -4010.71 -2781.38 PRESSURE: 188 13110.2 62.2723 60.8841 39.5061 13233.5 -167.971 52.1641 -177.385 13168.7 GPRESSURE: 188 -4586.75 163.261 36.8333 -38.5564 -4862.42 -64.5718 12.2939 74.944 -4966 ENERGY: 188 176.3121 547.5078 1692.9814 23.3805 -209765.4085 11549.4159 15.8691 0.0000 0.0000 -195759.9418 0.0000 -195759.9418 -195759.9418 0.0000 13170.8264 -4805.0557 609237.9502 13170.8264 -4805.0557 LINE MINIMIZER REDUCING GRADIENT FROM 319355 TO 319.355 PRESSURE: 189 13068.1 61.6252 50.6073 38.2723 13200.7 -166.623 41.4707 -176.446 13129.5 GPRESSURE: 189 -4678.24 156.595 19.6684 -36.5017 -4941.25 -64.8967 -3.17185 71.9994 -5056.76 ENERGY: 189 185.5087 551.1029 1693.5760 23.1004 -210378.6286 11557.7570 16.5100 0.0000 0.0000 -196351.0737 0.0000 -196351.0737 -196351.0737 0.0000 13132.7989 -4892.0824 609237.9502 13132.7989 -4892.0824 PRESSURE: 190 13022.4 57.8421 35.9688 33.9003 13167.8 -167.486 26.4143 -177.721 13092.8 GPRESSURE: 190 -4773.72 148.135 -2.43116 -36.0699 -5019.18 -65.3251 -23.5686 69.2567 -5146.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 238.2225 573.3616 1694.8873 22.9792 -210978.5808 11574.5459 17.1794 0.0000 0.0000 -196857.4049 0.0000 -196857.4049 -196857.4049 0.0000 13094.3345 -4979.7952 609237.9502 13094.3345 -4979.7952 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 682261 TO 682.261 PRESSURE: 191 13042.1 63.3155 50.0553 39.3471 13172.7 -159.439 40.4712 -169.7 13109.2 GPRESSURE: 191 -4755.4 155.07 15.2747 -28.9396 -5015.98 -54.5728 -7.36262 79.2491 -5131.95 ENERGY: 191 176.8538 557.2355 1694.3808 22.9280 -211008.6470 11573.4824 17.1959 0.0000 0.0000 -196966.5705 0.0000 -196966.5705 -196966.5705 0.0000 13107.9917 -4967.7782 609237.9502 13107.9917 -4967.7782 PRESSURE: 192 13057.6 66.6397 60.9719 42.6453 13174.1 -153.02 51.3569 -163.311 13123.4 GPRESSURE: 192 -4741.58 159.79 29.9645 -23.9012 -5016.35 -45.2258 5.77147 87.8126 -5120.11 ENERGY: 192 149.4327 548.8213 1694.0496 22.9050 -211038.7520 11572.8868 17.2137 0.0000 0.0000 -197033.4429 0.0000 -197033.4429 -197033.4429 0.0000 13118.3713 -4959.3465 609237.9502 13118.3713 -4959.3465 PRESSURE: 193 13068.8 67.6919 68.5972 43.6708 13172.1 -148.357 58.9521 -158.676 13135.3 GPRESSURE: 193 -4732.52 162.217 41.5212 -21.0561 -5020.25 -37.3558 15.7287 94.8508 -5111.1 ENERGY: 193 157.3691 547.5198 1693.8448 22.9064 -211068.8921 11572.7308 17.2327 0.0000 0.0000 -197057.2885 0.0000 -197057.2885 -197057.2885 0.0000 13125.4051 -4954.6228 609237.9502 13125.4051 -4954.6228 PRESSURE: 194 13075.4 66.4048 72.8493 42.3572 13166.9 -145.545 63.1738 -155.891 13144.8 GPRESSURE: 194 -4728.42 162.303 49.8618 -20.4449 -5027.67 -31.0031 22.4375 100.295 -5105.06 ENERGY: 194 202.0777 552.6712 1693.7381 22.9294 -211099.0082 11573.0098 17.2530 0.0000 0.0000 -197037.3291 0.0000 -197037.3291 -197037.3291 0.0000 13129.0390 -4953.7182 609237.9502 13129.0390 -4953.7182 LINE MINIMIZER BRACKET: DX 0.00020421 0.00020421 DU -23.8456 19.9594 DUDX -222982 -10329.2 205839 PRESSURE: 195 13069.7 67.6672 69.1741 43.6426 13171.8 -147.992 59.5252 -158.314 13136.4 GPRESSURE: 195 -4731.87 162.328 42.4985 -20.895 -5020.84 -36.6511 16.5432 95.4644 -5110.35 ENERGY: 195 160.1635 547.7553 1693.8300 22.9078 -211071.8854 11572.7421 17.2347 0.0000 0.0000 -197057.2521 0.0000 -197057.2521 -197057.2521 0.0000 13125.9276 -4954.3537 609237.9502 13125.9276 -4954.3537 LINE MINIMIZER BRACKET: DX 0.00020421 2.0421e-05 DU -23.8456 0.0363653 DUDX -222982 -10329.2 11126.2 PRESSURE: 196 13069.2 67.6853 68.8357 43.6619 13172 -148.196 59.1893 -158.516 13135.8 GPRESSURE: 196 -4732.23 162.267 41.9294 -20.9835 -5020.5 -37.0512 16.0676 95.118 -5110.77 ENERGY: 196 158.5164 547.6123 1693.8383 22.9070 -211070.1602 11572.7378 17.2335 0.0000 0.0000 -197057.3149 0.0000 -197057.3149 -197057.3149 0.0000 13125.6332 -4954.5016 609237.9502 13125.6332 -4954.5016 LINE MINIMIZER BRACKET: DX 8.70903e-06 1.17119e-05 DU -0.0263866 0.0627519 DUDX -10329.2 -1189.3 11126.2 PRESSURE: 197 13069.2 67.6774 68.8701 43.6544 13172 -148.174 59.2227 -158.494 13135.8 GPRESSURE: 197 -4732.2 162.267 41.9888 -20.9788 -5020.54 -37.0111 16.1155 95.1536 -5110.73 ENERGY: 197 158.6757 547.6257 1693.8375 22.9070 -211070.3522 11572.7399 17.2336 0.0000 0.0000 -197057.3328 0.0000 -197057.3328 -197057.3328 0.0000 13125.6616 -4954.4876 609237.9502 13125.6616 -4954.4876 LINE MINIMIZER BRACKET: DX 1.17119e-06 1.05408e-05 DU -0.0179395 0.0806914 DUDX -1189.3 41.6882 11126.2 LINE MINIMIZER REDUCING GRADIENT FROM 266853 TO 266.853 PRESSURE: 198 13050.8 64.956 61.2584 40.8163 13163.3 -152.998 51.4905 -163.345 13116 GPRESSURE: 198 -4767.32 160.697 32.4673 -25.0082 -5036.9 -40.2558 4.99503 93.1673 -5150.38 ENERGY: 198 151.2733 550.1142 1693.5212 23.0927 -211208.7513 11577.5232 17.3737 0.0000 0.0000 -197195.8530 0.0000 -197195.8530 -197195.8530 0.0000 13110.0271 -4984.8658 609237.9502 13110.0271 -4984.8658 PRESSURE: 199 13029.3 60.7808 50.9174 36.5242 13147.3 -159.99 41.0277 -170.365 13094.6 GPRESSURE: 199 -4806.82 158.399 21.147 -29.7925 -5060.44 -44.8699 -7.59213 90.0466 -5193.73 ENERGY: 199 190.7022 565.3812 1693.3909 23.4684 -211346.5318 11583.7735 17.5182 0.0000 0.0000 -197272.2975 0.0000 -197272.2975 -197272.2975 0.0000 13090.4293 -5020.3293 609237.9502 13090.4293 -5020.3293 LDB: ============= START OF LOAD BALANCING ============== 5.91001 LDB: Largest compute 5841 load 0.014477 is 11.9% of average load 0.121949 LDB: Average compute 0.001188 is 1.0% of average load 0.121949 LDB: TIME 5.91369 LOAD: AVG 0.121949 MAX 0.211582 PROXIES: TOTAL 1091 MAXPE 12 MAXPATCH 8 None MEM: 210.762 MB LDB: TIME 5.9152 LOAD: AVG 0.121949 MAX 0.170963 PROXIES: TOTAL 1091 MAXPE 12 MAXPATCH 8 TorusLB MEM: 210.855 MB LDB: ============== END OF LOAD BALANCING =============== 5.91856 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.92317 PRESSURE: 200 13005.2 55.4072 38.2293 31.034 13124 -168.893 28.2184 -179.295 13072.4 GPRESSURE: 200 -4142.73 152.046 12.9702 -40.3347 -4393.07 -56.0865 -18.9833 80.1245 -4522.75 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00316195 s/step 0.0182983 days/ns 210.512 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.775849, 0.00346153/step Wall: 0.775849, 0.00346152/step, 0.00173076 hours remaining, 210.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 278.3262 592.6936 1693.4485 24.0303 -211483.7788 11592.3240 17.6670 0.0000 0.0000 -197285.2891 0.0000 -197285.2891 -197285.2891 0.0000 13067.2026 -4352.8516 609237.9502 13067.2026 -4352.8516 PRESSURE: 201 12979.5 49.4223 23.9861 24.9316 13093.6 -179.161 13.853 -189.587 13050.6 GPRESSURE: 201 -4188.34 151.025 -0.904409 -45.7811 -4431.15 -63.7407 -32.6923 77.3667 -4572.33 ENERGY: 201 414.9990 631.6600 1693.7317 24.7799 -211620.3337 11605.0868 17.8203 0.0000 0.0000 -197232.2560 0.0000 -197232.2560 -197232.2560 0.0000 13041.2488 -4397.2710 609237.9502 13041.2488 -4397.2710 LINE MINIMIZER BRACKET: DX 0.000633966 0.000633966 DU -12.9916 53.0331 DUDX -71666.6 28394.2 131937 PRESSURE: 202 13012.4 57.0659 42.1126 32.7268 13131.6 -166.111 32.137 -176.503 13078.9 GPRESSURE: 202 -4129.86 152.614 16.7859 -38.7359 -4383.25 -54.1467 -15.005 81.156 -4508.79 ENERGY: 202 247.7779 583.3998 1693.4080 23.8479 -211443.9799 11589.5222 17.6234 0.0000 0.0000 -197288.4008 0.0000 -197288.4008 -197288.4008 0.0000 13074.2933 -4340.6335 609237.9502 13074.2933 -4340.6335 LINE MINIMIZER BRACKET: DX 0.000449858 0.000184109 DU -16.1033 3.11168 DUDX -71666.6 -1022.72 28394.2 PRESSURE: 203 13011.7 56.9064 41.7375 32.5637 13130.9 -166.388 31.7576 -176.784 13078.2 GPRESSURE: 203 -4131.12 152.55 16.4116 -38.8884 -4384.18 -54.3419 -15.3965 81.0355 -4510.16 ENERGY: 203 250.6386 584.2693 1693.4109 23.8654 -211447.8881 11589.7991 17.6277 0.0000 0.0000 -197288.2770 0.0000 -197288.2770 -197288.2770 0.0000 13073.6129 -4341.8183 609237.9502 13073.6129 -4341.8183 LINE MINIMIZER BRACKET: DX 0.000449858 1.84109e-05 DU -16.1033 0.12383 DUDX -71666.6 -1022.72 1898.33 PRESSURE: 204 13012.4 57.052 42.073 32.7126 13131.5 -166.135 32.0966 -176.527 13078.8 GPRESSURE: 204 -4129.97 152.607 16.7453 -38.7518 -4383.33 -54.1618 -15.0457 81.1456 -4508.91 ENERGY: 204 248.0621 583.4862 1693.4083 23.8496 -211444.3057 11589.5559 17.6238 0.0000 0.0000 -197288.3197 0.0000 -197288.3197 -197288.3197 0.0000 13074.2394 -4340.7384 609237.9502 13074.2394 -4340.7384 LINE MINIMIZER BRACKET: DX 0.000449858 1.84109e-06 DU -16.1033 0.081066 DUDX -71666.6 -1022.72 -730.957 PRESSURE: 205 13012.4 57.066 42.1128 32.7267 13131.6 -166.11 32.137 -176.503 13078.9 GPRESSURE: 205 -4129.86 152.614 16.7861 -38.7358 -4383.25 -54.1466 -15.0051 81.156 -4508.79 ENERGY: 205 247.7779 583.3997 1693.4080 23.8479 -211443.9798 11589.5222 17.6234 0.0000 0.0000 -197288.4008 0.0000 -197288.4008 -197288.4008 0.0000 13074.2935 -4340.6334 609237.9502 13074.2935 -4340.6334 LINE MINIMIZER REDUCING GRADIENT FROM 688077 TO 688.077 PRESSURE: 206 13032.2 49.0799 60.6792 24.5023 13156.7 -157.326 50.5078 -167.757 13108.3 GPRESSURE: 206 -4128.39 141.668 34.4785 -48.3816 -4382.12 -49.5776 3.68482 88.6892 -4492.26 ENERGY: 206 180.0193 585.2160 1693.9399 23.8681 -211715.1549 11599.1036 17.9178 0.0000 0.0000 -197615.0902 0.0000 -197615.0902 -197615.0902 0.0000 13099.0951 -4334.2573 609237.9502 13099.0951 -4334.2573 PRESSURE: 207 13046.5 43.4519 73.4588 18.6382 13174.2 -150.05 63.0899 -160.521 13131.9 GPRESSURE: 207 -4133.87 134.317 47.9647 -54.0789 -4389.92 -44.8486 18.1679 96.6054 -4483.54 ENERGY: 207 194.6366 605.0169 1694.8182 23.9175 -211983.9548 11610.7680 18.2224 0.0000 0.0000 -197836.5752 0.0000 -197836.5752 -197836.5752 0.0000 13117.5178 -4335.7798 609237.9502 13117.5178 -4335.7798 PRESSURE: 208 13055.2 40.4103 80.5531 15.3602 13183.9 -143.996 69.9905 -154.507 13149.5 GPRESSURE: 208 -4145.43 130.475 57.4104 -55.7819 -4406.67 -39.7015 28.5512 105.201 -4482.47 ENERGY: 208 292.5141 640.7465 1696.1414 23.9905 -212250.3559 11624.4890 18.5370 0.0000 0.0000 -197953.9376 0.0000 -197953.9376 -197953.9376 0.0000 13129.5469 -4344.8582 609237.9502 13129.5469 -4344.8582 PRESSURE: 209 13058.6 40.1276 82.0726 14.84 13186 -139.006 71.3136 -149.558 13160.9 GPRESSURE: 209 -4162.43 129.497 62.6065 -53.7804 -4432.12 -34.3529 34.525 114.43 -4488.62 ENERGY: 209 474.1265 690.4343 1698.1116 24.0848 -212514.4858 11640.2781 18.8616 0.0000 0.0000 -197968.5888 0.0000 -197968.5888 -197968.5888 0.0000 13135.1697 -4361.0549 609237.9502 13135.1697 -4361.0549 PRESSURE: 210 13057 42.6477 77.8734 17.1219 13180.2 -134.878 66.9188 -145.468 13166 GPRESSURE: 210 -4184.69 129.028 63.0436 -48.4702 -4465.55 -29.125 35.3768 123.983 -4501.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 739.5308 751.8206 1700.8300 24.2013 -212776.2671 11658.0832 19.1963 0.0000 0.0000 -197882.6050 0.0000 -197882.6050 -197882.6050 0.0000 13134.4159 -4383.9255 609237.9502 13134.4159 -4383.9255 LINE MINIMIZER BRACKET: DX 0.000551722 0.000551722 DU -14.6512 85.9838 DUDX -127752 49919.7 218171 PRESSURE: 211 13058.1 39.9694 82.3941 14.7584 13185.9 -140.433 71.699 -150.969 13157.7 GPRESSURE: 211 -4156.31 129.376 61.3223 -54.8075 -4422.98 -36.1015 32.8873 110.799 -4485.67 ENERGY: 211 405.5252 670.2823 1697.2231 24.0515 -212428.6685 11634.5664 18.7545 0.0000 0.0000 -197978.2654 0.0000 -197978.2654 -197978.2654 0.0000 13133.9235 -4354.9866 609237.9502 13133.9235 -4354.9866 LINE MINIMIZER BRACKET: DX 0.000371652 0.000180071 DU -24.3277 9.67657 DUDX -127752 -7785.6 49919.7 PRESSURE: 212 13058.2 39.9699 82.412 14.7523 13185.9 -140.274 71.7108 -150.813 13158 GPRESSURE: 212 -4156.9 129.354 61.4686 -54.7253 -4423.86 -35.9214 33.0611 111.109 -4485.93 ENERGY: 212 411.9684 671.9976 1697.2912 24.0547 -212437.2776 11635.0924 18.7652 0.0000 0.0000 -197978.1080 0.0000 -197978.1080 -197978.1080 0.0000 13134.0636 -4355.5616 609237.9502 13134.0636 -4355.5616 LINE MINIMIZER BRACKET: DX 0.000371652 1.80071e-05 DU -24.3277 0.157328 DUDX -127752 -7785.6 -2007.97 PRESSURE: 213 13058.1 39.9698 82.3943 14.7584 13185.9 -140.433 71.6991 -150.969 13157.7 GPRESSURE: 213 -4156.31 129.376 61.3224 -54.8075 -4422.98 -36.1017 32.8871 110.798 -4485.67 ENERGY: 213 405.5252 670.2809 1697.2230 24.0515 -212428.6693 11634.5664 18.7545 0.0000 0.0000 -197978.2677 0.0000 -197978.2677 -197978.2677 0.0000 13133.9235 -4354.9865 609237.9502 13133.9235 -4354.9865 LINE MINIMIZER REDUCING GRADIENT FROM 1.89017e+06 TO 1890.17 PRESSURE: 214 13054.6 42.2956 81.4697 16.9437 13167.8 -145.354 70.6392 -156.061 13134.3 GPRESSURE: 214 -4177.91 130.798 55.8731 -50.3125 -4461.63 -42.5933 27.3406 100.948 -4529.86 ENERGY: 214 243.6317 647.2168 1697.3051 23.4889 -212609.0170 11646.5448 18.9317 0.0000 0.0000 -198331.8981 0.0000 -198331.8981 -198331.8981 0.0000 13118.9095 -4389.7989 609237.9502 13118.9095 -4389.7989 PRESSURE: 215 13045.2 48.1034 75.4663 22.6097 13140.3 -152.184 64.499 -163.06 13102.4 GPRESSURE: 215 -4205.54 135.977 45.7119 -42.1908 -4509.64 -50.7039 17.1048 89.4565 -4582.74 ENERGY: 215 178.8120 634.0567 1697.4504 23.0937 -212788.1390 11659.7227 19.1175 0.0000 0.0000 -198575.8861 0.0000 -198575.8861 -198575.8861 0.0000 13096.0018 -4432.6404 609237.9502 13096.0018 -4432.6404 PRESSURE: 216 13030 57.373 64.4536 31.7379 13103.5 -160.886 53.3521 -171.931 13062.4 GPRESSURE: 216 -4239.15 144.844 30.9251 -30.5101 -4566.85 -60.3838 2.28177 76.409 -4644.18 ENERGY: 216 208.9368 632.2168 1697.6604 22.8766 -212966.0573 11674.1892 19.3120 0.0000 0.0000 -198710.8656 0.0000 -198710.8656 -198710.8656 0.0000 13065.3184 -4483.3944 609237.9502 13065.3184 -4483.3944 PRESSURE: 217 13009.2 70.0431 48.5258 44.2652 13057.5 -171.485 37.2867 -182.699 13014.3 GPRESSURE: 217 -4278.67 157.306 11.6055 -15.3975 -4633.04 -71.6555 -17.0226 61.7958 -4714.05 ENERGY: 217 331.6453 643.3277 1697.9385 22.8535 -213142.7768 11690.0485 19.5152 0.0000 0.0000 -198737.4481 0.0000 -198737.4481 -198737.4481 0.0000 13027.0024 -4541.9210 609237.9502 13027.0024 -4541.9210 PRESSURE: 218 12982.8 86.0847 27.7731 60.1658 13002.5 -183.951 16.3982 -195.333 12958.4 GPRESSURE: 218 -4323.94 173.266 -12.1512 3.04104 -4708.05 -84.4961 -40.687 45.6761 -4792.13 ENERGY: 218 544.3898 669.1812 1698.2914 23.0550 -213318.2169 11707.4536 19.7272 0.0000 0.0000 -198656.1189 0.0000 -198656.1189 -198656.1189 0.0000 12981.2286 -4608.0420 609237.9502 12981.2286 -4608.0420 LINE MINIMIZER BRACKET: DX 0.00021617 0.00021617 DU -26.5825 81.3292 DUDX -373223 127328 625247 PRESSURE: 219 13015 66.5044 53.0308 40.762 13070.1 -168.604 41.825 -179.776 13027.3 GPRESSURE: 219 -4268.07 153.808 16.9339 -19.5643 -4615.37 -68.639 -11.7112 65.6645 -4695.49 ENERGY: 219 291.7884 639.1683 1697.8603 22.8397 -213097.9364 11685.8684 19.4627 0.0000 0.0000 -198740.9485 0.0000 -198740.9485 -198740.9485 0.0000 13037.4572 -4526.3102 609237.9502 13037.4572 -4526.3102 LINE MINIMIZER BRACKET: DX 0.000161187 5.49834e-05 DU -30.0829 3.50041 DUDX -373223 218.88 127328 LINE MINIMIZER REDUCING GRADIENT FROM 1.04759e+06 TO 1047.59 PRESSURE: 220 13028.7 60.3319 68.1151 34.4431 13107 -153.572 56.727 -165.101 13067.5 GPRESSURE: 220 -4269.65 147.816 33.7424 -25.351 -4586.06 -45.9758 3.95496 83.1946 -4671.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 178.6103 612.6122 1698.3578 22.7985 -213329.3541 11702.8340 19.7255 0.0000 0.0000 -199094.4159 0.0000 -199094.4159 -199094.4159 0.0000 13067.7332 -4509.0835 609237.9502 13067.7332 -4509.0835 PRESSURE: 221 13037.3 55.5928 78.3855 29.5553 13131 -140.145 66.8182 -152.033 13101.1 GPRESSURE: 221 -4275.16 140.051 46.6998 -29.2519 -4565.48 -26.3665 14.7154 96.862 -4649.6 ENERGY: 221 166.6164 603.4160 1699.1085 23.0531 -213558.9246 11722.1336 20.0038 0.0000 0.0000 -199324.5933 0.0000 -199324.5933 -199324.5933 0.0000 13089.7860 -4496.7460 609237.9502 13089.7860 -4496.7460 PRESSURE: 222 13041 52.2522 83.7892 26.0679 13141.8 -128.456 72.0383 -140.704 13128.1 GPRESSURE: 222 -4286.83 134.227 56.3165 -31.5994 -4557.77 -7.58519 21.2821 109.297 -4634.84 ENERGY: 222 258.4999 609.8665 1700.2020 23.5657 -213786.3654 11743.9200 20.2976 0.0000 0.0000 -199430.0138 0.0000 -199430.0138 -199430.0138 0.0000 13103.6179 -4493.1467 609237.9502 13103.6179 -4493.1467 PRESSURE: 223 13040 50.3402 84.3184 24.0079 13139.1 -118.632 72.3854 -131.238 13148.7 GPRESSURE: 223 -4304.59 130.432 63.0329 -32.3235 -4563.73 10.2187 23.708 120.26 -4627.25 ENERGY: 223 456.2691 630.5434 1701.7179 24.3065 -214011.6815 11768.4324 20.6069 0.0000 0.0000 -199409.8051 0.0000 -199409.8051 -199409.8051 0.0000 13109.2516 -4498.5234 609237.9502 13109.2516 -4498.5234 LINE MINIMIZER BRACKET: DX 0.000395853 0.000395853 DU -105.42 20.2086 DUDX -423330 -104457 217382 PRESSURE: 224 13041.1 51.4481 84.5155 25.214 13142.4 -124.947 72.7019 -137.316 13135.8 GPRESSURE: 224 -4292.11 132.737 58.8818 -32.022 -4558.21 -1.49591 22.5698 113.169 -4631.49 ENERGY: 224 313.0120 615.3226 1700.6615 23.7903 -213862.2660 11751.8492 20.3997 0.0000 0.0000 -199437.2307 0.0000 -199437.2307 -199437.2307 0.0000 13106.4318 -4493.9346 609237.9502 13106.4318 -4493.9346 LINE MINIMIZER BRACKET: DX 0.00013295 0.000262903 DU -7.21697 27.4256 DUDX -104457 3274.88 217382 PRESSURE: 225 13041.1 51.5196 84.4748 25.2901 13142.4 -125.284 72.669 -137.642 13135 GPRESSURE: 225 -4291.55 132.874 58.6459 -31.9897 -4558.1 -2.09463 22.4711 112.795 -4631.8 ENERGY: 225 307.0191 614.7116 1700.6135 23.7667 -213854.6885 11751.0380 20.3894 0.0000 0.0000 -199437.1503 0.0000 -199437.1503 -199437.1503 0.0000 13106.1877 -4493.8139 609237.9502 13106.1877 -4493.8139 LINE MINIMIZER BRACKET: DX 1.3295e-05 0.000262903 DU -0.0804124 27.4256 DUDX -7524.51 3274.88 217382 PRESSURE: 226 13041.2 51.4518 84.5122 25.2189 13142.4 -125.007 72.7015 -137.375 13135.6 GPRESSURE: 226 -4291.99 132.752 58.8433 -32.0269 -4558.19 -1.6032 22.5603 113.104 -4631.55 ENERGY: 226 311.9508 615.2142 1700.6531 23.7861 -213860.9213 11751.7050 20.3979 0.0000 0.0000 -199437.2143 0.0000 -199437.2143 -199437.2143 0.0000 13106.3910 -4493.9106 609237.9502 13106.3910 -4493.9106 LINE MINIMIZER BRACKET: DX 2.33502e-06 0.000262903 DU -0.0164063 27.4256 DUDX 1377.51 3274.88 217382 PRESSURE: 227 13041.1 51.4478 84.5152 25.214 13142.4 -124.946 72.702 -137.316 13135.8 GPRESSURE: 227 -4292.11 132.736 58.8815 -32.0219 -4558.21 -1.49566 22.5699 113.17 -4631.49 ENERGY: 227 313.0120 615.3226 1700.6616 23.7903 -213862.2657 11751.8492 20.3997 0.0000 0.0000 -199437.2304 0.0000 -199437.2304 -199437.2304 0.0000 13106.4316 -4493.9349 609237.9502 13106.4316 -4493.9349 LINE MINIMIZER REDUCING GRADIENT FROM 1.13378e+06 TO 1133.78 PRESSURE: 228 13029.2 50.9889 73.694 24.481 13133.7 -131.291 61.5704 -143.894 13103.6 GPRESSURE: 228 -4338.32 125.695 40.9562 -32.8893 -4609.66 -12.6747 5.93857 98.8598 -4703.84 ENERGY: 228 188.5251 585.4865 1701.0251 24.3028 -214233.7322 11784.4267 20.8836 0.0000 0.0000 -199929.0824 0.0000 -199929.0824 -199929.0824 0.0000 13088.8519 -4550.6053 609237.9502 13088.8519 -4550.6053 PRESSURE: 229 13014.5 55.974 59.0061 29.1925 13110.4 -142.647 46.5687 -155.482 13064 GPRESSURE: 229 -4387.38 124.925 20.1708 -28.3437 -4675.97 -27.3449 -13.6927 81.2115 -4783.77 ENERGY: 229 183.3164 577.1237 1701.4557 25.8304 -214599.4454 11823.2885 21.3870 0.0000 0.0000 -200267.0436 0.0000 -200267.0436 -200267.0436 0.0000 13062.9733 -4615.7057 609237.9502 13062.9733 -4615.7057 PRESSURE: 230 12996.3 66.3295 40.4636 39.2739 13072.8 -158.879 27.7131 -171.947 13017.1 GPRESSURE: 230 -4439.77 130.133 -3.799 -18.3432 -4756.54 -45.324 -36.4358 60.4738 -4871.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 295.0781 592.2108 1702.0640 28.7122 -214958.9913 11867.9793 21.9098 0.0000 0.0000 -200451.0370 0.0000 -200451.0370 -200451.0370 0.0000 13028.7206 -4689.1842 609237.9502 13028.7206 -4689.1842 PRESSURE: 231 12974.2 82.133 18.1777 54.8057 13021.3 -179.901 5.11503 -193.201 12962.9 GPRESSURE: 231 -4495.59 141.232 -31.0454 -2.74342 -4850.83 -66.5858 -62.1909 36.7549 -4966.25 ENERGY: 231 521.1309 632.6322 1703.0069 33.5716 -215312.3021 11918.4049 22.4520 0.0000 0.0000 -200481.1037 0.0000 -200481.1037 -200481.1037 0.0000 12986.1489 -4770.8907 609237.9502 12986.1489 -4770.8907 PRESSURE: 232 12948.2 103.478 -7.71372 75.875 12956.4 -205.65 -21.0893 -219.186 12901.8 GPRESSURE: 232 -4554.76 158.198 -61.5755 18.564 -4958.25 -91.2648 -90.773 10.0065 -5068.74 ENERGY: 232 858.6777 699.9778 1704.5397 41.6207 -215659.0959 11974.7128 23.0137 0.0000 0.0000 -200356.5536 0.0000 -200356.5536 -200356.5536 0.0000 12935.4508 -4860.5818 609237.9502 12935.4508 -4860.5818 LINE MINIMIZER BRACKET: DX 0.000501733 0.000501733 DU -30.0668 124.55 DUDX -211870 95313 403411 PRESSURE: 233 12981.4 76.6628 25.4131 49.4189 13038.6 -172.898 12.4466 -186.128 12980.4 GPRESSURE: 233 -4478.08 137.183 -22.3278 -8.13991 -4820.3 -59.7709 -53.9698 44.3543 -4936.19 ENERGY: 233 439.6450 617.3009 1702.6661 31.8110 -215204.3222 11902.3200 22.2835 0.0000 0.0000 -200488.2956 0.0000 -200488.2956 -200488.2956 0.0000 13000.1362 -4744.8577 609237.9502 13000.1362 -4744.8577 LINE MINIMIZER BRACKET: DX 0.000347707 0.000154026 DU -37.2587 7.19193 DUDX -211870 739.886 95313 LINE MINIMIZER REDUCING GRADIENT FROM 2.21957e+06 TO 2219.57 PRESSURE: 234 13006.5 62.7184 44.7654 35.2294 13107.7 -151.883 31.5735 -165.145 13042 GPRESSURE: 234 -4471.81 121.612 -2.36178 -19.4461 -4770.22 -38.4669 -33.4694 66.8831 -4892.17 ENERGY: 234 242.9752 591.5573 1702.2629 30.6135 -215493.0470 11934.7087 22.6536 0.0000 0.0000 -200968.2757 0.0000 -200968.2757 -200968.2757 0.0000 13052.0527 -4711.3994 609237.9502 13052.0527 -4711.3994 PRESSURE: 235 13026.9 50.6301 58.6717 22.8994 13165.7 -135.903 45.2523 -149.195 13094.6 GPRESSURE: 235 -4469.78 107.992 12.4884 -28.5025 -4730.67 -22.0896 -17.8365 84.4498 -4856.76 ENERGY: 235 157.8702 582.9213 1701.9943 29.9459 -215777.9143 11971.0863 23.0389 0.0000 0.0000 -201311.0574 0.0000 -201311.0574 -201311.0574 0.0000 13095.7567 -4685.7345 609237.9502 13095.7567 -4685.7345 PRESSURE: 236 13042.7 40.4785 67.1091 12.5048 13212.2 -125.082 53.4617 -138.403 13138.2 GPRESSURE: 236 -4472.11 96.3619 22.1673 -35.3884 -4702.01 -10.7442 -7.19133 96.942 -4830.11 ENERGY: 236 187.2682 589.2907 1701.8886 29.8484 -216058.7958 12011.1410 23.4394 0.0000 0.0000 -201515.9196 0.0000 -201515.9196 -201515.9196 0.0000 13131.0070 -4668.0793 609237.9502 13131.0070 -4668.0793 PRESSURE: 237 13053.5 32.3323 69.9881 4.11454 13246.8 -119.559 56.1137 -132.912 13172.3 GPRESSURE: 237 -4478.94 86.751 26.5707 -40.1597 -4684.48 -4.56912 -1.70254 104.237 -4812.55 ENERGY: 237 333.6714 608.8672 1701.9754 30.3647 -216335.6627 12054.6987 23.8551 0.0000 0.0000 -201582.2302 0.0000 -201582.2302 -201582.2302 0.0000 13157.5633 -4658.6570 609237.9502 13157.5633 -4658.6570 PRESSURE: 238 13059.7 26.2221 67.2897 -2.237 13269.5 -119.384 53.1874 -132.768 13197 GPRESSURE: 238 -4490.16 79.1564 25.6689 -42.869 -4678.25 -3.61259 -1.43233 106.308 -4804.11 ENERGY: 238 599.0894 640.1867 1702.2848 31.5354 -216608.3362 12101.6873 24.2860 0.0000 0.0000 -201509.2666 0.0000 -201509.2666 -201509.2666 0.0000 13175.3835 -4657.5040 609237.9502 13175.3835 -4657.5040 LINE MINIMIZER BRACKET: DX 0.000247015 0.000247015 DU -66.3106 72.9636 DUDX -549298 13276.5 578175 PRESSURE: 239 13052.7 33.0581 69.958 4.86491 13243.9 -119.865 56.1055 -133.214 13169.3 GPRESSURE: 239 -4478.06 87.6253 26.377 -39.7776 -4685.72 -4.9449 -2.01147 103.747 -4813.9 ENERGY: 239 313.7074 606.3597 1701.9570 30.2839 -216308.1162 12050.1866 23.8128 0.0000 0.0000 -201581.8089 0.0000 -201581.8089 -201581.8089 0.0000 13155.3024 -4659.2243 609237.9502 13155.3024 -4659.2243 LINE MINIMIZER BRACKET: DX 2.47015e-05 0.000247015 DU -0.421297 72.9636 DUDX -43125.9 13276.5 578175 PRESSURE: 240 13053.3 32.4845 69.9949 4.27202 13246.2 -119.623 56.1251 -132.974 13171.7 GPRESSURE: 240 -4490.96 88.7331 28.9178 -39.3985 -4686.01 -9.07587 4.89925 99.3432 -4825.02 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.901092, 0.00313106/step Wall: 0.901092, 0.00313106/step, 0.00153074 hours remaining, 210.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 329.2028 608.3082 1701.9710 30.3462 -216329.6324 12053.7116 23.8458 0.0000 0.0000 -201582.2469 0.0000 -201582.2469 -201582.2469 0.0000 13157.0754 -4667.3295 609237.9502 13157.0754 -4667.3295 LINE MINIMIZER BRACKET: DX 1.92955e-05 5.40599e-06 DU -0.438011 0.0167137 DUDX -43125.9 908.773 13276.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.33973e+06 TO 1339.73 PRESSURE: 241 13079.4 40.5384 72.1183 12.1481 13251.1 -119.189 58.0297 -132.631 13166.3 GPRESSURE: 241 -4488.17 92.6361 27.9158 -28.6295 -4707.78 -9.42934 2.03179 93.5365 -4855.33 ENERGY: 241 200.2069 581.8783 1700.8847 26.7559 -216562.3150 12089.6876 24.1551 0.0000 0.0000 -201938.7464 0.0000 -201938.7464 -201938.7464 0.0000 13165.6021 -4683.7585 609237.9502 13165.6021 -4683.7585 PRESSURE: 242 13100 50.1779 69.254 21.6092 13247 -123.406 54.9461 -136.937 13153.6 GPRESSURE: 242 -4491.25 98.8813 23.7005 -15.2277 -4739.25 -12.3532 -3.98225 84.9001 -4895.37 ENERGY: 242 166.9074 570.2832 1700.2888 24.1457 -216791.8425 12128.4806 24.4765 0.0000 0.0000 -202177.2603 0.0000 -202177.2603 -202177.2603 0.0000 13166.8631 -4708.6257 609237.9502 13166.8631 -4708.6257 PRESSURE: 243 13115.2 61.177 61.5819 32.429 13233.8 -132.241 47.0554 -145.862 13133.8 GPRESSURE: 243 -4500.46 107.478 15.3785 0.684256 -4779.66 -18.1202 -13.9345 73.3348 -4944.56 ENERGY: 243 226.8915 575.3256 1700.1869 22.4467 -217018.3136 12170.1619 24.8100 0.0000 0.0000 -202298.4909 0.0000 -202298.4909 -202298.4909 0.0000 13160.9474 -4741.5593 609237.9502 13160.9474 -4741.5593 PRESSURE: 244 13125.4 73.4284 49.4489 44.504 13211.6 -145.522 34.7022 -159.233 13107.2 GPRESSURE: 244 -4515.77 118.282 2.27838 18.8492 -4828.27 -27.0797 -28.4375 58.6142 -5002.07 ENERGY: 244 377.4265 598.6332 1700.5607 21.5829 -217241.6415 12214.8702 25.1556 0.0000 0.0000 -202303.4123 0.0000 -202303.4123 -202303.4123 0.0000 13148.0472 -4782.0353 609237.9502 13148.0472 -4782.0353 PRESSURE: 245 13130.8 86.8919 33.2397 57.7879 13180.4 -163.089 18.2741 -176.89 13074 GPRESSURE: 245 -4536.87 131.016 -16.0037 38.8708 -4884.61 -39.6327 -47.7657 40.4232 -5067.09 ENERGY: 245 615.5351 641.5896 1701.3844 21.4784 -217461.9475 12262.8133 25.5132 0.0000 0.0000 -202193.6336 0.0000 -202193.6336 -202193.6336 0.0000 13128.3683 -4829.5238 609237.9502 13128.3683 -4829.5238 LINE MINIMIZER BRACKET: DX 0.000310154 0.000310154 DU -4.92143 109.779 DUDX -208294 154104 505932 PRESSURE: 246 13121.4 67.7362 55.6098 38.8907 13222.7 -138.871 40.9632 -152.543 13120 GPRESSURE: 246 -4508 113.204 8.77983 10.2079 -4805.23 -22.716 -21.3001 65.8012 -4974.97 ENERGY: 246 298.1043 585.0509 1700.3750 21.8763 -217140.7473 12194.2282 24.9974 0.0000 0.0000 -202316.1153 0.0000 -202316.1153 -202316.1153 0.0000 13154.7212 -4762.7359 609237.9502 13154.7212 -4762.7359 LINE MINIMIZER BRACKET: DX 0.000169554 0.0001406 DU -17.6244 12.703 DUDX -208294 -10114.6 154104 PRESSURE: 247 13121.9 68.3071 55.05 39.4544 13221.7 -139.477 40.3933 -153.153 13118.8 GPRESSURE: 247 -4508.71 113.711 8.17792 11.0499 -4807.46 -23.1208 -21.9684 65.13 -4977.6 ENERGY: 247 305.2100 586.1553 1700.3926 21.8397 -217150.8369 12196.2629 25.0131 0.0000 0.0000 -202315.9633 0.0000 -202315.9633 -202315.9633 0.0000 13154.1187 -4764.5897 609237.9502 13154.1187 -4764.5897 LINE MINIMIZER BRACKET: DX 0.000169554 1.406e-05 DU -17.6244 0.151981 DUDX -208294 -10114.6 6312.02 PRESSURE: 248 13121.6 67.8687 55.468 39.0238 13222.5 -139.022 40.8193 -152.694 13119.7 GPRESSURE: 248 -4508.17 113.32 8.62794 10.4106 -4805.76 -22.8165 -21.4682 65.633 -4975.61 ENERGY: 248 299.8049 585.3138 1700.3792 21.8673 -217143.1731 12194.7198 25.0012 0.0000 0.0000 -202316.0870 0.0000 -202316.0870 -202316.0870 0.0000 13154.5792 -4763.1806 609237.9502 13154.5792 -4763.1806 LINE MINIMIZER BRACKET: DX 0.000169554 3.39827e-06 DU -17.6244 0.0282663 DUDX -208294 -10114.6 -6143.19 PRESSURE: 249 13121.5 67.7366 55.6098 38.8906 13222.7 -138.871 40.9633 -152.543 13120 GPRESSURE: 249 -4508 113.204 8.77971 10.2077 -4805.23 -22.716 -21.3001 65.8012 -4974.97 ENERGY: 249 298.1042 585.0504 1700.3750 21.8763 -217140.7474 12194.2283 24.9974 0.0000 0.0000 -202316.1159 0.0000 -202316.1159 -202316.1159 0.0000 13154.7213 -4762.7357 609237.9502 13154.7213 -4762.7357 LINE MINIMIZER REDUCING GRADIENT FROM 969773 TO 969.773 PRESSURE: 250 13136.8 54.4211 70.7733 25.4715 13258.7 -126.292 55.9276 -140.156 13166.5 GPRESSURE: 250 -4507.63 95.4218 25.0461 -3.02014 -4781.87 -7.17639 -6.36923 76.7265 -4937.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 192.1945 577.5323 1701.0262 21.3245 -217348.6337 12228.8625 25.3421 0.0000 0.0000 -202602.3517 0.0000 -202602.3517 -202602.3517 0.0000 13187.3161 -4742.3700 609237.9502 13187.3161 -4742.3700 PRESSURE: 251 13148.8 42.9665 82.8747 13.9115 13285.6 -117.803 67.832 -131.862 13205.3 GPRESSURE: 251 -4510.27 79.8121 38.4101 -14.1288 -4767.27 4.67959 5.68895 83.9915 -4907.95 ENERGY: 251 171.9518 583.1605 1701.9691 21.6090 -217554.1527 12265.8503 25.7043 0.0000 0.0000 -202783.9078 0.0000 -202783.9078 -202783.9078 0.0000 13213.2454 -4728.4965 609237.9502 13213.2454 -4728.4965 PRESSURE: 252 13157.7 33.4417 91.8723 4.2822 13303.2 -113.364 76.6305 -127.616 13236.4 GPRESSURE: 252 -4515.97 66.4794 48.7346 -23.0324 -4761.47 12.7871 14.7182 87.5498 -4886.27 ENERGY: 252 239.6152 600.4914 1703.1893 22.8566 -217757.1757 12305.1205 26.0841 0.0000 0.0000 -202859.8186 0.0000 -202859.8186 -202859.8186 0.0000 13232.4161 -4721.2384 609237.9502 13232.4161 -4721.2384 PRESSURE: 253 13163.3 25.8966 97.7247 -3.36818 13311.5 -113.062 82.2834 -127.509 13259.4 GPRESSURE: 253 -4524.83 55.4565 55.8954 -29.6774 -4764.55 16.9652 20.597 87.1926 -4872.78 ENERGY: 253 397.2030 628.2201 1704.6664 25.1877 -217957.8000 12346.6497 26.4814 0.0000 0.0000 -202829.3918 0.0000 -202829.3918 -202829.3918 0.0000 13244.7210 -4720.7205 609237.9502 13244.7210 -4720.7205 LINE MINIMIZER BRACKET: DX 0.000348855 0.000348855 DU -75.9108 30.4268 DUDX -370475 -66959.2 238675 PRESSURE: 254 13159.2 31.6378 93.4131 2.45531 13305.8 -112.935 78.1283 -127.229 13242 GPRESSURE: 254 -4517.63 63.8859 50.5564 -24.6767 -4761.41 14.0276 16.2734 87.8191 -4882.64 ENERGY: 254 266.1252 605.5733 1703.4931 23.2665 -217801.0159 12313.9413 26.1689 0.0000 0.0000 -202862.4476 0.0000 -202862.4476 -202862.4476 0.0000 13235.6608 -4720.5606 609237.9502 13235.6608 -4720.5606 LINE MINIMIZER BRACKET: DX 7.57535e-05 0.000273102 DU -2.62894 33.0558 DUDX -66959.2 -809.687 238675 LINE MINIMIZER REDUCING GRADIENT FROM 887927 TO 887.927 PRESSURE: 255 13165.3 35.3211 80.4561 6.00151 13319.6 -114.95 64.9454 -129.434 13235.3 GPRESSURE: 255 -4534.86 67.1518 31.0572 -22.9527 -4769.03 5.72613 -2.98593 80.9561 -4911.77 ENERGY: 255 177.4621 585.1411 1703.5800 22.9577 -218061.1534 12361.2737 26.5776 0.0000 0.0000 -203184.1612 0.0000 -203184.1612 -203184.1612 0.0000 13240.0505 -4738.5550 609237.9502 13240.0505 -4738.5550 PRESSURE: 256 13168.5 38.4453 63.8471 8.99033 13324.3 -123.454 48.1101 -138.128 13221.4 GPRESSURE: 256 -4556.17 70.2889 8.52309 -21.4282 -4785.02 -8.01542 -25.4146 68.8927 -4949.95 ENERGY: 256 179.3127 578.6308 1703.8023 22.7820 -218317.9213 12412.1711 27.0022 0.0000 0.0000 -203394.2202 0.0000 -203394.2202 -203394.2202 0.0000 13238.0554 -4763.7143 609237.9502 13238.0554 -4763.7143 PRESSURE: 257 13169.2 41.0282 43.7131 11.4365 13319.5 -138.516 27.7497 -153.376 13200.5 GPRESSURE: 257 -4581.1 73.4576 -16.668 -19.8201 -4810.02 -27.0196 -50.4806 51.6422 -4996.77 ENERGY: 257 270.1556 586.9546 1704.1974 22.7259 -218571.1672 12466.5585 27.4424 0.0000 0.0000 -203493.1328 0.0000 -203493.1328 -203493.1328 0.0000 13229.7367 -4795.9604 609237.9502 13229.7367 -4795.9604 PRESSURE: 258 13167.3 43.1533 20.2053 13.4246 13305.5 -160.038 4.01617 -175.089 13172.8 GPRESSURE: 258 -4609.13 76.7194 -44.229 -17.9435 -4844.51 -51.1762 -77.7806 29.1755 -5051.61 ENERGY: 258 448.0270 611.0071 1704.8100 22.7839 -218820.7592 12524.4862 27.8983 0.0000 0.0000 -203481.7467 0.0000 -203481.7467 -203481.7467 0.0000 13215.2044 -4835.0837 609237.9502 13215.2044 -4835.0837 LINE MINIMIZER BRACKET: DX 0.000425427 0.000425427 DU -98.9126 11.3861 DUDX -362545 -101994 154975 PRESSURE: 259 13168.7 41.9353 34.7956 12.2901 13315.1 -146.262 18.743 -161.199 13190.3 GPRESSURE: 259 -4591.85 74.7415 -27.3102 -19.0918 -4822.51 -35.9687 -61.0485 43.3646 -5017.55 ENERGY: 259 330.2868 594.5176 1704.4108 22.7352 -218670.4449 12489.0678 27.6211 0.0000 0.0000 -203501.8056 0.0000 -203501.8056 -203501.8056 0.0000 13224.7175 -4810.6379 609237.9502 13224.7175 -4810.6379 LINE MINIMIZER BRACKET: DX 0.000168498 0.000256928 DU -8.67283 20.0589 DUDX -101994 212.938 154975 LINE MINIMIZER REDUCING GRADIENT FROM 1.08044e+06 TO 1080.44 PRESSURE: 260 13203.7 35.5022 50.8493 5.68124 13352.3 -130.686 34.6219 -145.711 13248 GPRESSURE: 260 -4579.16 66.5946 -13.5807 -20.318 -4807.03 -13.7591 -45.7905 57.3974 -4983.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 213.5153 585.2953 1703.5694 22.3568 -218969.3384 12552.0285 28.0534 0.0000 0.0000 -203864.5196 0.0000 -203864.5196 -203864.5196 0.0000 13268.0245 -4789.7775 609237.9502 13268.0245 -4789.7775 PRESSURE: 261 13237.9 27.9046 64.7594 -2.09031 13379.5 -120.764 48.3544 -135.878 13300.1 GPRESSURE: 261 -4565.44 56.3917 0.103935 -21.3196 -4803.57 1.06438 -31.6719 66.3222 -4951.43 ENERGY: 261 181.2851 589.7510 1702.8169 22.7465 -219263.3262 12619.4987 28.5126 0.0000 0.0000 -204118.7155 0.0000 -204118.7155 -204118.7155 0.0000 13305.8425 -4773.4787 609237.9502 13305.8425 -4773.4787 PRESSURE: 262 13271.2 19.1552 76.3781 -11.0145 13396.5 -116.56 59.7977 -131.762 13346.6 GPRESSURE: 262 -4552.95 45.4418 11.4547 -23.1582 -4809.27 10.6506 -19.9543 69.9922 -4926.39 ENERGY: 262 235.3303 606.6940 1702.1924 24.1970 -219552.2215 12691.5404 28.9989 0.0000 0.0000 -204263.2685 0.0000 -204263.2685 -204263.2685 0.0000 13338.1328 -4762.8723 609237.9502 13338.1328 -4762.8723 PRESSURE: 263 13303.7 9.23722 85.5513 -21.1089 13403.6 -118.116 68.7943 -133.408 13387.4 GPRESSURE: 263 -4541.86 33.4946 20.3765 -26.1506 -4824.03 14.8258 -10.8374 68.1686 -4908.03 ENERGY: 263 377.1182 635.0315 1701.7635 27.0718 -219835.8281 12768.2756 29.5121 0.0000 0.0000 -204297.0553 0.0000 -204297.0553 -204297.0553 0.0000 13364.9133 -4757.9727 609237.9502 13364.9133 -4757.9727 PRESSURE: 264 13335.4 -1.94199 92.0828 -32.4626 13400.8 -125.462 75.1498 -140.843 13422.5 GPRESSURE: 264 -4532.22 20.2613 26.757 -30.7205 -4847.68 13.4172 -4.53035 60.612 -4896.3 ENERGY: 264 607.8503 673.7040 1701.6010 31.7949 -220114.1055 12849.9457 30.0524 0.0000 0.0000 -204219.1573 0.0000 -204219.1573 -204219.1573 0.0000 13386.2329 -4758.7308 609237.9502 13386.2329 -4758.7308 LINE MINIMIZER BRACKET: DX 0.00038562 0.00038562 DU -33.7869 77.898 DUDX -230031 58113.8 347517 PRESSURE: 265 13297.3 11.3265 83.9151 -18.9847 13403 -117.333 67.1944 -132.607 13379.7 GPRESSURE: 265 -4543.95 35.9682 18.7894 -25.4581 -4820.35 14.42 -12.438 68.9928 -4911.15 ENERGY: 265 341.7725 628.3456 1701.8320 26.3653 -219779.6694 12752.5830 29.4076 0.0000 0.0000 -204299.3634 0.0000 -204299.3634 -204299.3634 0.0000 13360.0138 -4758.4868 609237.9502 13360.0138 -4758.4868 LINE MINIMIZER BRACKET: DX 0.000308732 7.68879e-05 DU -36.095 2.30811 DUDX -230031 397.015 58113.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.38617e+06 TO 1386.17 PRESSURE: 266 13325.8 20.3795 81.2546 -10.0888 13439.1 -115.736 64.3052 -131.15 13401.7 GPRESSURE: 266 -4543.37 41.645 12.2173 -14.1476 -4810.6 13.3251 -16.8613 67.3284 -4923.01 ENERGY: 266 219.5197 607.6566 1701.2563 25.6001 -220082.4710 12828.2924 29.9517 0.0000 0.0000 -204670.1941 0.0000 -204670.1941 -204670.1941 0.0000 13388.8701 -4758.9926 609237.9502 13388.8701 -4758.9926 PRESSURE: 267 13354.1 28.5766 77.4412 -2.04748 13468.2 -119.147 60.2644 -134.703 13419.4 GPRESSURE: 267 -4542.95 46.9171 4.5087 -3.2646 -4806.78 7.79503 -22.5924 61.0382 -4939.57 ENERGY: 267 169.2685 597.9492 1700.8936 25.1529 -220379.2653 12909.1491 30.5159 0.0000 0.0000 -204946.3360 0.0000 -204946.3360 -204946.3360 0.0000 13413.8822 -4763.1007 609237.9502 13413.8822 -4763.1007 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 156766 TO 156.766 PRESSURE: 268 13342.3 32.227 70.9899 1.63636 13477.6 -115.695 53.747 -131.311 13404.5 GPRESSURE: 268 -4563.94 49.5485 -3.62676 -7.15766 -4803.44 5.70753 -31.3815 63.9655 -4964.73 ENERGY: 268 171.8148 578.0426 1701.4176 21.4997 -220427.1212 12907.1882 30.5691 0.0000 0.0000 -205016.5891 0.0000 -205016.5891 -205016.5891 0.0000 13408.1370 -4777.3718 609237.9502 13408.1370 -4777.3718 PRESSURE: 269 13328.2 34.5369 63.2179 3.98155 13477.1 -114.257 45.9087 -129.936 13389.2 GPRESSURE: 269 -4589.32 52.4059 -12.9216 -11.1608 -4809.45 4.03704 -41.6927 67.1372 -4994.84 ENERGY: 269 215.1485 578.0078 1702.3538 21.0879 -220474.4874 12906.5038 30.6590 0.0000 0.0000 -205020.7267 0.0000 -205020.7267 -205020.7267 0.0000 13398.1780 -4797.8720 609237.9502 13398.1780 -4797.8720 PRESSURE: 270 13311.6 35.5169 54.2243 4.99522 13467.2 -115.059 36.8469 -130.798 13372.8 GPRESSURE: 270 -4618.46 55.6791 -22.7191 -14.7931 -4825.99 3.04816 -52.7077 70.7188 -5029.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 299.3998 597.0094 1703.4995 23.0902 -220521.5954 12906.8403 30.7856 0.0000 0.0000 -204960.9705 0.0000 -204960.9705 -204960.9705 0.0000 13383.8509 -4824.4957 609237.9502 13383.8509 -4824.4957 LINE MINIMIZER BRACKET: DX 0.000660357 0.000660357 DU -4.13755 59.7561 DUDX -55398.5 42001.9 132244 PRESSURE: 271 13334.7 33.6532 66.7084 3.08239 13478.5 -114.717 49.4276 -130.369 13395.9 GPRESSURE: 271 -4577.73 51.0214 -8.66226 -9.39485 -4805.65 4.74172 -37.0534 65.4713 -4981.01 ENERGY: 271 191.0662 576.0205 1701.9001 20.9199 -220453.9098 12906.6702 30.6154 0.0000 0.0000 -205026.7175 0.0000 -205026.7175 -205026.7175 0.0000 13403.0329 -4788.1300 609237.9502 13403.0329 -4788.1300 LINE MINIMIZER BRACKET: DX 0.000373039 0.000287318 DU -10.1284 5.99081 DUDX -55398.5 -570.745 42001.9 PRESSURE: 272 13334 33.7578 66.3674 3.18892 13478.5 -114.666 49.0824 -130.319 13395.2 GPRESSURE: 272 -4578.85 51.1533 -9.06896 -9.56634 -4805.95 4.66201 -37.5052 65.6062 -4982.35 ENERGY: 272 193.1017 576.0715 1701.9421 20.9141 -220455.9977 12906.6477 30.6194 0.0000 0.0000 -205026.7011 0.0000 -205026.7011 -205026.7011 0.0000 13402.5809 -4789.0473 609237.9502 13402.5809 -4789.0473 LINE MINIMIZER BRACKET: DX 0.000373039 2.87318e-05 DU -10.1284 0.0163482 DUDX -55398.5 -570.745 3666.16 PRESSURE: 273 13334.5 33.6818 66.629 3.1116 13478.5 -114.705 49.3474 -130.358 13395.7 GPRESSURE: 273 -4578.01 51.0555 -8.76155 -9.43346 -4805.73 4.72234 -37.1608 65.505 -4981.35 ENERGY: 273 191.5685 576.0300 1701.9105 20.9179 -220454.4517 12906.6660 30.6164 0.0000 0.0000 -205026.7423 0.0000 -205026.7423 -205026.7423 0.0000 13402.9173 -4788.3622 609237.9502 13402.9173 -4788.3622 LINE MINIMIZER BRACKET: DX 7.194e-06 2.15378e-05 DU -0.0248709 0.0412191 DUDX -570.745 490.719 3666.16 PRESSURE: 274 13334.5 33.6779 66.6373 3.10695 13478.5 -114.707 49.3564 -130.36 13395.7 GPRESSURE: 274 -4577.98 51.0521 -8.75113 -9.43196 -4805.72 4.7232 -37.1496 65.502 -4981.32 ENERGY: 274 191.5180 576.0290 1701.9095 20.9181 -220454.3931 12906.6623 30.6163 0.0000 0.0000 -205026.7400 0.0000 -205026.7400 -205026.7400 0.0000 13402.9288 -4788.3389 609237.9502 13402.9288 -4788.3389 LINE MINIMIZER BRACKET: DX 7.194e-07 2.15378e-05 DU -0.00238304 0.0412191 DUDX 384.589 490.719 3666.16 PRESSURE: 275 13334.5 33.6819 66.6289 3.11164 13478.5 -114.705 49.3474 -130.358 13395.7 GPRESSURE: 275 -4578.01 51.0557 -8.7617 -9.43341 -4805.73 4.72273 -37.1608 65.5046 -4981.35 ENERGY: 275 191.5685 576.0300 1701.9105 20.9179 -220454.4515 12906.6660 30.6164 0.0000 0.0000 -205026.7422 0.0000 -205026.7422 -205026.7422 0.0000 13402.9172 -4788.3622 609237.9502 13402.9172 -4788.3622 LINE MINIMIZER REDUCING GRADIENT FROM 206147 TO 206.147 PRESSURE: 276 13342.5 25.4936 81.6739 -5.06584 13488 -112.308 64.3107 -127.772 13418 GPRESSURE: 276 -4584.53 41.1208 12.0264 -21.2715 -4812.63 8.05355 -20.2572 69.531 -4975.49 ENERGY: 276 180.9482 573.9324 1702.8439 22.2317 -220567.9266 12907.9767 30.6480 0.0000 0.0000 -205149.3456 0.0000 -205149.3456 -205149.3456 0.0000 13416.1543 -4790.8842 609237.9502 13416.1543 -4790.8842 PRESSURE: 277 13347.4 19.4447 95.5692 -11.1027 13492.9 -112.971 78.1223 -128.248 13438.4 GPRESSURE: 277 -4594.61 33.9602 32.0633 -30.4795 -4823.55 8.56152 -3.971 70.8429 -4971.62 ENERGY: 277 199.6442 595.1858 1704.4541 27.2047 -220680.1403 12912.2123 30.7206 0.0000 0.0000 -205210.7185 0.0000 -205210.7185 -205210.7185 0.0000 13426.2502 -4796.5918 609237.9502 13426.2502 -4796.5918 PRESSURE: 278 13349.3 15.3328 108.192 -15.2026 13493.8 -116.772 90.6607 -131.857 13456.6 GPRESSURE: 278 -4607.81 29.4408 50.8901 -37.0252 -4837.86 6.03404 11.3333 69.1827 -4969.78 ENERGY: 278 246.1046 640.8378 1706.9618 36.3128 -220791.0825 12919.2700 30.8343 0.0000 0.0000 -205210.7612 0.0000 -205210.7612 -205210.7612 0.0000 13433.2299 -4805.1520 609237.9502 13433.2299 -4805.1520 PRESSURE: 279 13348 13.4307 119.69 -17.0927 13491.2 -123.696 102.073 -138.592 13472.1 GPRESSURE: 279 -4623.95 27.3441 68.3376 -40.8926 -4855.4 0.260684 25.6926 64.3625 -4970.53 ENERGY: 279 319.2971 710.7044 1711.2031 50.9494 -220900.9173 12929.1283 30.9889 0.0000 0.0000 -205148.6461 0.0000 -205148.6461 -205148.6461 0.0000 13437.0980 -4816.6294 609237.9502 13437.0980 -4816.6294 LINE MINIMIZER BRACKET: DX 0.000743289 0.000743289 DU -0.042641 62.1151 DUDX -45207.9 33273.3 114259 PRESSURE: 280 13348.7 17.0915 102.028 -13.4494 13493.9 -114.484 84.5398 -129.664 13447.7 GPRESSURE: 280 -4599.85 32.0147 38.2744 -33.2046 -4831.66 10.4449 3.55877 72.6788 -4971.15 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.02643, 0.00313345/step Wall: 1.02643, 0.00313345/step, 0.00149709 hours remaining, 210.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 219.4717 614.5092 1705.5350 31.2098 -220735.9927 12915.3993 30.7724 0.0000 0.0000 -205219.0953 0.0000 -205219.0953 -205219.0953 0.0000 13430.0985 -4800.8866 609237.9502 13430.0985 -4800.8866 LINE MINIMIZER BRACKET: DX 0.000372284 0.000371005 DU -8.37674 8.3341 DUDX -45207.9 -6191.6 33273.3 PRESSURE: 281 13348.8 16.8796 102.714 -13.6625 13493.9 -114.685 85.2205 -129.856 13448.7 GPRESSURE: 281 -4600.54 31.7822 39.295 -33.5465 -4832.42 10.3131 4.3911 72.5933 -4971.05 ENERGY: 281 222.0229 616.9935 1705.6701 31.7055 -220741.9092 12915.7919 30.7786 0.0000 0.0000 -205218.9467 0.0000 -205218.9467 -205218.9467 0.0000 13430.4881 -4801.3364 609237.9502 13430.4881 -4801.3364 LINE MINIMIZER BRACKET: DX 0.000372284 4.00819e-05 DU -8.37674 0.148574 DUDX -45207.9 -6191.6 -1958.3 PRESSURE: 282 13348.7 17.0914 102.028 -13.4495 13493.9 -114.484 84.5399 -129.664 13447.7 GPRESSURE: 282 -4599.85 32.0144 38.2745 -33.2046 -4831.66 10.4445 3.55895 72.6784 -4971.14 ENERGY: 282 219.4717 614.5086 1705.5350 31.2098 -220735.9933 12915.3992 30.7724 0.0000 0.0000 -205219.0965 0.0000 -205219.0965 -205219.0965 0.0000 13430.0986 -4800.8864 609237.9502 13430.0986 -4800.8864 LINE MINIMIZER REDUCING GRADIENT FROM 460444 TO 460.444 PRESSURE: 283 13355.1 30.9172 88.3843 0.293396 13484.6 -117.005 70.9001 -131.67 13446.1 GPRESSURE: 283 -4605.31 48.0697 22.7446 -14.4867 -4857.13 7.90091 -15.1185 72.2258 -4993.36 ENERGY: 283 173.6921 603.0383 1705.1064 25.4096 -220893.1207 12929.7662 30.6542 0.0000 0.0000 -205425.4541 0.0000 -205425.4541 -205425.4541 0.0000 13428.6310 -4818.5996 609237.9502 13428.6310 -4818.5996 PRESSURE: 284 13357.9 46.5135 73.7107 15.8098 13467.9 -120.78 56.2319 -134.926 13438.7 GPRESSURE: 284 -4615.9 65.6256 7.49847 5.35702 -4890.73 3.91306 -34.2019 70.2982 -5022.96 ENERGY: 284 204.2164 612.1520 1705.1446 22.6029 -221048.5720 12948.2520 30.6108 0.0000 0.0000 -205525.5934 0.0000 -205525.5934 -205525.5934 0.0000 13421.5021 -4843.1981 609237.9502 13421.5021 -4843.1981 PRESSURE: 285 13356.6 63.797 58.1744 33.0103 13444.2 -125.464 40.6975 -139.094 13425.3 GPRESSURE: 285 -4632.32 83.8515 -7.33716 25.4191 -4932.23 -1.20719 -53.4712 67.0524 -5059.95 ENERGY: 285 310.8200 640.9910 1705.5162 21.6303 -221202.3537 12970.8402 30.6423 0.0000 0.0000 -205521.9137 0.0000 -205521.9137 -205521.9137 0.0000 13408.7090 -4874.8362 609237.9502 13408.7090 -4874.8362 LINE MINIMIZER BRACKET: DX 0.000565199 0.000565199 DU -100.139 3.67968 DUDX -273000 -88393.7 92074.1 PRESSURE: 286 13357.8 54.3556 66.5771 23.6109 13457.7 -122.868 49.0994 -136.774 13433.2 GPRESSURE: 286 -4622.79 74.0645 0.541392 14.7112 -4909.1 1.66703 -43.1513 68.9269 -5039.26 ENERGY: 286 244.4249 623.0665 1705.2772 21.9779 -221120.4061 12958.2590 30.6162 0.0000 0.0000 -205536.7844 0.0000 -205536.7844 -205536.7844 0.0000 13416.2513 -4857.0503 609237.9502 13416.2513 -4857.0503 LINE MINIMIZER BRACKET: DX 0.000263213 0.000301986 DU -11.1911 14.8707 DUDX -88393.7 -3823.28 92074.1 PRESSURE: 287 13357.8 55.2783 65.7451 24.5302 13456.5 -123.124 48.2678 -137.002 13432.5 GPRESSURE: 287 -4623.67 75.0404 -0.252713 15.7835 -4911.32 1.3848 -44.1828 68.7496 -5041.25 ENERGY: 287 250.0911 624.6066 1705.2973 21.9271 -221128.6339 12959.4585 30.6178 0.0000 0.0000 -205536.6354 0.0000 -205536.6354 -205536.6354 0.0000 13415.5621 -4858.7461 609237.9502 13415.5621 -4858.7461 LINE MINIMIZER BRACKET: DX 0.000263213 3.01986e-05 DU -11.1911 0.149055 DUDX -88393.7 -3823.28 5828.56 PRESSURE: 288 13357.8 54.5575 66.3983 23.8128 13457.5 -122.925 48.9215 -136.826 13433 GPRESSURE: 288 -4622.97 74.2778 0.368373 14.9467 -4909.57 1.60207 -43.3744 68.8874 -5039.7 ENERGY: 288 245.6431 623.3974 1705.2815 21.9665 -221122.1864 12958.5186 30.6165 0.0000 0.0000 -205536.7629 0.0000 -205536.7629 -205536.7629 0.0000 13416.1076 -4857.4131 609237.9502 13416.1076 -4857.4131 LINE MINIMIZER BRACKET: DX 0.000263213 6.59073e-06 DU -11.1911 0.0215515 DUDX -88393.7 -3823.28 -1715.63 PRESSURE: 289 13357.8 54.3556 66.5773 23.611 13457.7 -122.868 49.0995 -136.774 13433.2 GPRESSURE: 289 -4622.79 74.0644 0.541713 14.7113 -4909.1 1.66706 -43.1513 68.9267 -5039.26 ENERGY: 289 244.4249 623.0658 1705.2772 21.9779 -221120.4051 12958.2590 30.6162 0.0000 0.0000 -205536.7841 0.0000 -205536.7841 -205536.7841 0.0000 13416.2514 -4857.0502 609237.9502 13416.2514 -4857.0502 LINE MINIMIZER REDUCING GRADIENT FROM 588359 TO 588.359 PRESSURE: 290 13343.6 55.1569 84.0451 24.3727 13467.6 -117.136 66.6295 -130.685 13455.7 GPRESSURE: 290 -4651.55 74.5566 19.2209 13.1854 -4912.26 3.41699 -28.5105 75.0359 -5029.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 190.6366 616.0987 1704.3697 20.9895 -221346.0104 12990.6784 30.6819 0.0000 0.0000 -205792.5557 0.0000 -205792.5557 -205792.5557 0.0000 13422.3324 -4864.4247 609237.9502 13422.3324 -4864.4247 PRESSURE: 291 13321.9 53.8142 99.4202 22.9899 13471.1 -108.893 82.0667 -122.083 13472 GPRESSURE: 291 -4689.06 73.0382 36.3902 9.79829 -4921.76 7.77136 -15.0282 84.1054 -5026.16 ENERGY: 291 229.3515 640.3791 1703.8005 22.2771 -221568.1800 13028.8819 30.8515 0.0000 0.0000 -205912.6385 0.0000 -205912.6385 -205912.6385 0.0000 13421.6543 -4878.9889 609237.9502 13421.6543 -4878.9889 PRESSURE: 292 13292.9 50.4581 112.207 19.5906 13467.2 -98.4581 94.9133 -111.288 13482.9 GPRESSURE: 292 -4735.24 69.0825 53.0715 3.96195 -4938.72 15.1126 -1.72205 96.5879 -5030.41 ENERGY: 292 363.4001 695.3033 1703.6214 29.0215 -221786.6212 13073.1734 31.1249 0.0000 0.0000 -205890.9766 0.0000 -205890.9766 -205890.9766 0.0000 13414.3170 -4901.4571 609237.9502 13414.3170 -4901.4571 LINE MINIMIZER BRACKET: DX 0.000546999 0.000546999 DU -120.083 21.6619 DUDX -346643 -91678.1 176342 PRESSURE: 293 13312.6 52.8637 104.235 22.0232 13470.6 -105.499 86.903 -118.563 13476.4 GPRESSURE: 293 -4704.19 71.9528 42.2284 8.08065 -4926.75 9.97699 -10.3599 88.0329 -5026.72 ENERGY: 293 265.1952 655.7523 1703.6791 23.7632 -221644.8459 13043.6317 30.9351 0.0000 0.0000 -205921.8893 0.0000 -205921.8893 -205921.8893 0.0000 13419.8663 -4885.8882 609237.9502 13419.8663 -4885.8882 LINE MINIMIZER BRACKET: DX 0.000190996 0.000356003 DU -9.25073 30.9127 DUDX -91678.1 0.858217 176342 LINE MINIMIZER REDUCING GRADIENT FROM 770664 TO 770.664 PRESSURE: 294 13328.9 51.6847 98.8218 20.8921 13479.3 -105.997 81.4938 -119.201 13489.8 GPRESSURE: 294 -4717.08 72.0981 32.2623 0.707879 -4949.12 4.26713 -23.8203 79.699 -5039.77 ENERGY: 294 192.1079 642.8337 1703.0588 22.4873 -221944.2108 13098.4507 31.1225 0.0000 0.0000 -206254.1499 0.0000 -206254.1499 -206254.1499 0.0000 13432.6650 -4901.9913 609237.9502 13432.6650 -4901.9913 PRESSURE: 295 13340.3 49.5942 90.1308 18.8505 13481.8 -107.289 72.8043 -120.633 13503.4 GPRESSURE: 295 -4737.19 70.2051 22.2147 -8.44962 -4978.97 -1.47562 -37.7165 71.1919 -5055.61 ENERGY: 295 187.0093 654.9041 1702.8193 21.7426 -222237.9790 13160.2917 31.3845 0.0000 0.0000 -206479.8275 0.0000 -206479.8275 -206479.8275 0.0000 13441.7974 -4923.9260 609237.9502 13441.7974 -4923.9260 PRESSURE: 296 13347.7 47.0413 79.2931 16.3445 13477.5 -109.121 61.9643 -122.602 13517.1 GPRESSURE: 296 -4763.09 67.4764 11.9826 -18.2612 -5015.38 -7.10413 -52.1676 62.7726 -5073.55 ENERGY: 296 249.2512 686.4397 1702.8321 21.3789 -222525.9480 13229.4141 31.7209 0.0000 0.0000 -206604.9110 0.0000 -206604.9110 -206604.9110 0.0000 13447.4101 -4950.6752 609237.9502 13447.4101 -4950.6752 PRESSURE: 297 13352.2 42.8772 66.6375 12.2297 13466.2 -112.182 49.3042 -125.796 13531 GPRESSURE: 297 -4793.55 64.4281 1.32234 -28.3334 -5057.64 -12.5673 -67.43 54.7877 -5093.34 ENERGY: 297 377.8188 738.0605 1702.9375 21.3375 -222808.0218 13306.2058 32.1316 0.0000 0.0000 -206629.5302 0.0000 -206629.5302 -206629.5302 0.0000 13449.7634 -4981.5094 609237.9502 13449.7634 -4981.5094 PRESSURE: 298 13353.3 36.3913 51.8095 5.79123 13448.9 -116.583 34.4684 -130.328 13545.4 GPRESSURE: 298 -4827.82 61.1961 -10.0444 -38.8631 -5105.05 -18.0448 -83.9678 47.8147 -5114.89 ENERGY: 298 571.3405 813.1172 1702.9936 21.6496 -223084.1987 13391.2418 32.6161 0.0000 0.0000 -206551.2399 0.0000 -206551.2399 -206551.2399 0.0000 13449.1761 -5015.9165 609237.9502 13449.1761 -5015.9165 LINE MINIMIZER BRACKET: DX 0.000502535 0.000502535 DU -24.6192 78.2903 DUDX -144963 52013 246938 PRESSURE: 299 13351.3 44.0042 70.2299 13.3442 13469.6 -111.277 52.8997 -124.857 13527.3 GPRESSURE: 299 -4785.2 65.0428 4.02084 -25.5924 -5046.32 -11.178 -63.4239 56.7394 -5087.74 ENERGY: 299 338.3573 721.1832 1702.8817 21.3185 -222736.0499 13285.5810 32.0185 0.0000 0.0000 -206634.7097 0.0000 -206634.7097 -206634.7097 0.0000 13449.3938 -4973.0868 609237.9502 13449.3938 -4973.0868 LDB: ============= START OF LOAD BALANCING ============== 6.23649 LDB: Largest compute 5788 load 0.018121 is 11.8% of average load 0.153328 LDB: Average compute 0.001496 is 1.0% of average load 0.153328 LDB: TIME 6.23995 LOAD: AVG 0.153328 MAX 0.214187 PROXIES: TOTAL 1091 MAXPE 12 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 6.24025 LOAD: AVG 0.153328 MAX 0.214187 PROXIES: TOTAL 1091 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: TIME 6.24034 LOAD: AVG 0.153328 MAX 0.214187 PROXIES: TOTAL 1091 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6.24229 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.24683 LINE MINIMIZER BRACKET: DX 0.000373141 0.000129394 DU -29.7987 5.17949 DUDX -144963 484.241 52013 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.20457e+06 TO 1204.57 PRESSURE: 300 13375 43.8498 79.0302 13.1405 13528 -108.355 61.7366 -121.815 13547.6 GPRESSURE: 300 -4762.65 67.1274 14.6145 -21.489 -4986.98 -6.79892 -56.3653 65.09 -5074.22 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00313335 s/step 0.0181328 days/ns 211.148 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 216.7722 673.7000 1702.4699 20.9921 -222751.2743 13282.0035 31.8165 0.0000 0.0000 -206823.5202 0.0000 -206823.5202 -206823.5202 0.0000 13483.5269 -4941.2852 609237.9502 13483.5269 -4941.2852 PRESSURE: 301 13392.5 41.5358 87.1592 10.7746 13574 -107.465 69.9052 -120.805 13564.1 GPRESSURE: 301 -4741.73 67.6821 24.2393 -20.4976 -4940.18 -0.437232 -46.0109 71.1993 -5058.82 ENERGY: 301 172.5225 645.8764 1702.2606 20.7314 -222766.5927 13279.5576 31.6595 0.0000 0.0000 -206913.9846 0.0000 -206913.9846 -206913.9846 0.0000 13510.2041 -4913.5769 609237.9502 13510.2041 -4913.5769 PRESSURE: 302 13403.8 36.9738 94.647 6.16338 13607.2 -108.752 77.4337 -121.975 13577 GPRESSURE: 302 -4727.92 66.3524 33.8455 -21.3447 -4905.97 4.44231 -35.6964 75.8485 -5048.17 ENERGY: 302 208.3564 636.4302 1702.1904 20.5299 -222781.9527 13278.2104 31.5477 0.0000 0.0000 -206904.6878 0.0000 -206904.6878 -206904.6878 0.0000 13529.3161 -4894.0206 609237.9502 13529.3161 -4894.0206 LINE MINIMIZER BRACKET: DX 0.000202178 0.000202178 DU -90.4645 9.29684 DUDX -691215 -201088 295587 PRESSURE: 303 13397.9 39.959 90.2858 9.17901 13589.1 -107.721 73.0481 -121.013 13569.8 GPRESSURE: 303 -4735.24 67.3818 28.1522 -20.6079 -4924.71 1.72838 -41.802 73.2776 -5053.9 ENERGY: 303 177.2947 639.8915 1702.2175 20.6423 -222772.7993 13278.8807 31.6086 0.0000 0.0000 -206922.2640 0.0000 -206922.2640 -206922.2640 0.0000 13518.9105 -4904.6181 609237.9502 13518.9105 -4904.6181 LINE MINIMIZER BRACKET: DX 8.22749e-05 0.000119903 DU -8.27941 17.5763 DUDX -201088 223.148 295587 LINE MINIMIZER REDUCING GRADIENT FROM 224702 TO 224.702 PRESSURE: 304 13414.1 39.2469 90.8728 8.42045 13592.9 -114.044 73.5892 -127.217 13573.3 GPRESSURE: 304 -4724.79 68.1225 26.7828 -17.4349 -4928.87 -1.27117 -42.0684 67.206 -5057.52 ENERGY: 304 166.2713 608.4709 1702.0420 20.3466 -222808.2568 13278.9830 31.5890 0.0000 0.0000 -207000.5541 0.0000 -207000.5541 -207000.5541 0.0000 13526.7596 -4903.7263 609237.9502 13526.7596 -4903.7263 PRESSURE: 305 13428.5 39.7954 89.4882 8.9215 13593.6 -120.192 72.1583 -133.245 13574.9 GPRESSURE: 305 -4717.68 69.529 25.12 -13.6217 -4935.43 -2.60286 -42.6517 62.9059 -5067.55 ENERGY: 305 179.0697 592.0809 1701.9380 20.2194 -222843.6186 13280.4718 31.5928 0.0000 0.0000 -207038.2460 0.0000 -207038.2460 -207038.2460 0.0000 13532.3535 -4906.8879 609237.9502 13532.3535 -4906.8879 PRESSURE: 306 13441 41.4398 86.0216 10.5178 13591.6 -126.1 68.6451 -139.029 13574.6 GPRESSURE: 306 -4713.82 71.799 22.5877 -9.03604 -4944.36 -2.93743 -44.2047 59.7659 -5082.6 ENERGY: 306 213.7657 592.9699 1701.9280 20.2576 -222878.6475 13283.1951 31.6201 0.0000 0.0000 -207034.9112 0.0000 -207034.9112 -207034.9112 0.0000 13535.7215 -4913.5927 609237.9502 13535.7215 -4913.5927 LINE MINIMIZER BRACKET: DX 0.000436973 0.000436973 DU -37.6919 3.33471 DUDX -132520 -40681.2 46696.7 PRESSURE: 307 13434 40.3743 88.2712 9.4814 13593.1 -122.706 70.9214 -135.706 13575 GPRESSURE: 307 -4715.65 70.3769 24.1764 -11.7816 -4938.89 -2.84456 -43.169 61.4691 -5073.32 ENERGY: 307 191.1071 590.3704 1701.9233 20.2155 -222858.3262 13281.4786 31.6015 0.0000 0.0000 -207041.6299 0.0000 -207041.6299 -207041.6299 0.0000 13534.0535 -4909.2844 609237.9502 13534.0535 -4909.2844 LINE MINIMIZER BRACKET: DX 0.000183975 0.000252999 DU -3.38396 6.71866 DUDX -40681.2 -3326.92 46696.7 PRESSURE: 308 13434.7 40.4711 88.0777 9.57508 13593 -123.047 70.7253 -136.041 13575 GPRESSURE: 308 -4715.43 70.5125 24.0388 -11.5134 -4939.41 -2.86163 -43.2531 61.2876 -5074.19 ENERGY: 308 193.0598 590.3582 1701.9223 20.2172 -222860.4108 13281.6323 31.6030 0.0000 0.0000 -207041.6180 0.0000 -207041.6180 -207041.6180 0.0000 13534.2433 -4909.6762 609237.9502 13534.2433 -4909.6762 LINE MINIMIZER BRACKET: DX 0.000183975 2.52999e-05 DU -3.38396 0.0118973 DUDX -40681.2 -3326.92 1759.6 PRESSURE: 309 13434.3 40.4094 88.184 9.5144 13593.1 -122.856 70.8323 -135.853 13575 GPRESSURE: 309 -4715.56 70.4277 24.1126 -11.6717 -4939.12 -2.85236 -43.2101 61.3899 -5073.71 ENERGY: 309 191.9538 590.3579 1701.9228 20.2162 -222859.2706 13281.5423 31.6021 0.0000 0.0000 -207041.6755 0.0000 -207041.6755 -207041.6755 0.0000 13534.1295 -4909.4634 609237.9502 13534.1295 -4909.4634 LINE MINIMIZER BRACKET: DX 1.10833e-05 1.42165e-05 DU -0.0455414 0.0574387 DUDX -3326.92 -1096.68 1759.6 PRESSURE: 310 13434.4 40.4198 88.167 9.52526 13593.1 -122.88 70.8164 -135.877 13575 GPRESSURE: 310 -4715.54 70.4428 24.0976 -11.6513 -4939.14 -2.85735 -43.216 61.3773 -5073.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 192.0708 590.3571 1701.9228 20.2163 -222859.3538 13281.5521 31.6022 0.0000 0.0000 -207041.6326 0.0000 -207041.6326 -207041.6326 0.0000 13534.1477 -4909.4791 609237.9502 13534.1477 -4909.4791 LINE MINIMIZER BRACKET: DX 1.10833e-05 1.51753e-06 DU -0.0455414 0.0428352 DUDX -3326.92 -1096.68 -791.54 PRESSURE: 311 13434.3 40.4097 88.1838 9.51436 13593.1 -122.856 70.8325 -135.853 13575 GPRESSURE: 311 -4715.56 70.4281 24.1124 -11.6718 -4939.12 -2.85219 -43.2099 61.3899 -5073.71 ENERGY: 311 191.9538 590.3579 1701.9228 20.2162 -222859.2706 13281.5423 31.6021 0.0000 0.0000 -207041.6755 0.0000 -207041.6755 -207041.6755 0.0000 13534.1296 -4909.4633 609237.9502 13534.1296 -4909.4633 LINE MINIMIZER REDUCING GRADIENT FROM 218232 TO 218.232 PRESSURE: 312 13443.2 35.6446 97.5274 4.70048 13601.3 -117.98 80.0403 -130.907 13595.4 GPRESSURE: 312 -4716.84 62.3724 34.5102 -15.7738 -4937.99 4.16202 -29.6143 63.7175 -5062.74 ENERGY: 312 176.0526 580.4197 1701.3433 20.4157 -222943.6817 13291.5035 31.7835 0.0000 0.0000 -207142.1633 0.0000 -207142.1633 -207142.1633 0.0000 13546.6364 -4905.8536 609237.9502 13546.6364 -4905.8536 PRESSURE: 313 13450.6 33.6459 104.827 2.65381 13605.3 -114.058 87.2015 -126.91 13613.8 GPRESSURE: 313 -4720.17 56.7871 43.9105 -17.6581 -4941.4 10.4522 -17.4922 65.183 -5054.16 ENERGY: 313 192.4348 590.7471 1700.9452 20.9438 -223027.3238 13304.6272 31.9948 0.0000 0.0000 -207185.6310 0.0000 -207185.6310 -207185.6310 0.0000 13556.5637 -4905.2459 609237.9502 13556.5637 -4905.2459 PRESSURE: 314 13456.3 34.0469 110.141 3.00697 13605 -111.094 92.3797 -123.871 13630 GPRESSURE: 314 -4725.63 53.622 51.7796 -17.3846 -4949.15 15.6513 -7.35517 65.6098 -5047.33 ENERGY: 314 240.8580 620.5171 1700.8853 21.8385 -223109.9269 13320.5109 32.2357 0.0000 0.0000 -207173.0814 0.0000 -207173.0814 -207173.0814 0.0000 13563.7668 -4907.3723 609237.9502 13563.7668 -4907.3723 LINE MINIMIZER BRACKET: DX 0.000592009 0.000592009 DU -43.4676 12.5496 DUDX -124603 -34906 49813.4 PRESSURE: 315 13452.5 33.5052 106.678 2.49903 13605.7 -113.024 89.0121 -125.852 13619.1 GPRESSURE: 315 -4721.6 55.5347 46.5191 -17.83 -4943.32 12.1606 -14.1467 65.4385 -5051.84 ENERGY: 315 204.0293 598.0155 1700.8866 21.1807 -223053.0469 13309.2819 32.0665 0.0000 0.0000 -207187.5864 0.0000 -207187.5864 -207187.5864 0.0000 13559.1063 -4905.5880 609237.9502 13559.1063 -4905.5880 LINE MINIMIZER BRACKET: DX 0.000184163 0.000407846 DU -1.95537 14.5049 DUDX -34906 -8147.97 49813.4 PRESSURE: 316 13453 33.5151 107.074 2.50472 13605.7 -112.805 89.3983 -125.629 13620.2 GPRESSURE: 316 -4721.96 55.2989 47.0858 -17.827 -4943.81 12.541 -13.4143 65.4837 -5051.36 ENERGY: 316 207.0277 599.8596 1700.8774 21.2381 -223058.7576 13310.3451 32.0828 0.0000 0.0000 -207187.3269 0.0000 -207187.3269 -207187.3269 0.0000 13559.6315 -4905.7098 609237.9502 13559.6315 -4905.7098 LINE MINIMIZER BRACKET: DX 0.000184163 4.07846e-05 DU -1.95537 0.2595 DUDX -34906 -8147.97 -2247.66 PRESSURE: 317 13452.5 33.5051 106.679 2.4988 13605.7 -113.023 89.0123 -125.852 13619.1 GPRESSURE: 317 -4721.6 55.5346 46.5192 -17.8302 -4943.32 12.1605 -14.1468 65.4386 -5051.84 ENERGY: 317 204.0289 598.0157 1700.8866 21.1807 -223053.0465 13309.2819 32.0665 0.0000 0.0000 -207187.5861 0.0000 -207187.5861 -207187.5861 0.0000 13559.1063 -4905.5877 609237.9502 13559.1063 -4905.5877 LINE MINIMIZER REDUCING GRADIENT FROM 323501 TO 323.501 PRESSURE: 318 13456.3 33.3034 103.309 2.23593 13614.5 -110.408 85.5486 -123.234 13618.6 GPRESSURE: 318 -4724.41 55.6445 38.4219 -19.2895 -4939.22 13.5817 -18.1183 66.0928 -5059.27 ENERGY: 318 182.1075 591.1345 1700.4875 21.0422 -223155.2616 13330.4011 32.1811 0.0000 0.0000 -207297.9076 0.0000 -207297.9076 -207297.9076 0.0000 13563.1464 -4907.6323 609237.9502 13563.1464 -4907.6323 PRESSURE: 319 13458.1 31.9898 98.8213 0.861419 13622.8 -108.771 80.9666 -121.596 13618.9 GPRESSURE: 319 -4728.9 54.544 28.9451 -21.8028 -4935.38 14.4742 -23.4399 65.9673 -5065.57 ENERGY: 319 173.3349 593.8993 1700.5756 21.0407 -223256.6190 13353.9600 32.3004 0.0000 0.0000 -207381.5080 0.0000 -207381.5080 -207381.5080 0.0000 13566.5767 -4909.9509 609237.9502 13566.5767 -4909.9509 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 163974 TO 163.974 PRESSURE: 320 13481.3 33.0844 89.0829 1.88034 13628.4 -115.098 71.3274 -127.859 13611.6 GPRESSURE: 320 -4703.56 60.5156 14.3444 -16.3314 -4941.86 12.654 -35.4633 64.0124 -5073.99 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.16232, 0.00339715/step Wall: 1.16232, 0.00339715/step, 0.00158534 hours remaining, 211.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 171.4824 559.5454 1698.7150 20.0999 -223307.4867 13367.2377 32.1259 0.0000 0.0000 -207458.2804 0.0000 -207458.2804 -207458.2804 0.0000 13573.7621 -4906.4707 609237.9502 13573.7621 -4906.4707 PRESSURE: 321 13493.8 36.2315 77.3909 4.95261 13623.7 -124.008 59.7308 -136.703 13598.1 GPRESSURE: 321 -4690.59 67.0144 -0.0450928 -8.55905 -4955.54 6.88115 -47.6071 58.2091 -5092.24 ENERGY: 321 249.2141 561.0970 1697.3036 21.0900 -223358.2852 13381.4691 32.0792 0.0000 0.0000 -207416.0321 0.0000 -207416.0321 -207416.0321 0.0000 13571.8755 -4912.7877 609237.9502 13571.8755 -4912.7877 LINE MINIMIZER BRACKET: DX 0.000839998 0.000839998 DU -76.7724 42.2483 DUDX -163974 -20802.7 117413 PRESSURE: 322 13483.8 33.4313 87.5032 2.21621 13628.3 -116.25 69.7601 -129.001 13610.1 GPRESSURE: 322 -4700.84 61.374 12.2339 -15.3034 -4943.18 11.902 -37.2515 63.2386 -5076.02 ENERGY: 322 177.9689 557.5569 1698.4799 20.1455 -223314.9583 13369.2642 32.1111 0.0000 0.0000 -207459.4319 0.0000 -207459.4319 -207459.4319 0.0000 13574.0385 -4906.6800 609237.9502 13574.0385 -4906.6800 LINE MINIMIZER BRACKET: DX 0.000122888 0.00071711 DU -1.15154 43.3998 DUDX -20802.7 -344.78 117413 PRESSURE: 323 13485.1 33.6518 86.5596 2.43012 13628.1 -116.948 68.8251 -129.694 13609.1 GPRESSURE: 323 -4699.35 61.886 10.9934 -14.6682 -4944.07 11.4533 -38.2846 62.7709 -5077.32 ENERGY: 323 182.5437 556.7231 1698.3449 20.1898 -223319.3156 13370.4537 32.1037 0.0000 0.0000 -207458.9566 0.0000 -207458.9566 -207458.9566 0.0000 13574.1118 -4906.9122 609237.9502 13574.1118 -4906.9122 LINE MINIMIZER BRACKET: DX 0.000122888 7.1711e-05 DU -1.15154 0.47531 DUDX -20802.7 -344.78 11628.9 PRESSURE: 324 13483.9 33.4467 87.4131 2.23159 13628.3 -116.316 69.6709 -129.065 13610 GPRESSURE: 324 -4700.67 61.4195 12.1113 -15.246 -4943.25 11.8607 -37.3522 63.1997 -5076.14 ENERGY: 324 178.4004 557.4619 1698.4663 20.1493 -223315.3522 13369.3887 32.1103 0.0000 0.0000 -207459.3754 0.0000 -207459.3754 -207459.3754 0.0000 13574.0581 -4906.6903 609237.9502 13574.0581 -4906.6903 LINE MINIMIZER BRACKET: DX 0.000122888 7.1711e-06 DU -1.15154 0.0565046 DUDX -20802.7 -344.78 853.607 PRESSURE: 325 13483.8 33.433 87.4888 2.21815 13628.3 -116.259 69.7468 -129.011 13610.1 GPRESSURE: 325 -4700.82 61.3778 12.2156 -15.2958 -4943.19 11.895 -37.2671 63.2314 -5076.03 ENERGY: 325 178.0117 557.5475 1698.4786 20.1459 -223314.9990 13369.2769 32.1110 0.0000 0.0000 -207459.4275 0.0000 -207459.4275 -207459.4275 0.0000 13574.0406 -4906.6817 609237.9502 13574.0406 -4906.6817 LINE MINIMIZER BRACKET: DX 0.000122888 7.1711e-07 DU -1.15154 0.00438429 DUDX -20802.7 -344.78 -225.74 PRESSURE: 326 13483.8 33.4314 87.5035 2.21628 13628.3 -116.25 69.76 -129.001 13610.1 GPRESSURE: 326 -4700.84 61.3741 12.2344 -15.3034 -4943.18 11.902 -37.2517 63.2388 -5076.02 ENERGY: 326 177.9688 557.5571 1698.4799 20.1455 -223314.9585 13369.2643 32.1111 0.0000 0.0000 -207459.4318 0.0000 -207459.4318 -207459.4318 0.0000 13574.0384 -4906.6801 609237.9502 13574.0384 -4906.6801 LINE MINIMIZER REDUCING GRADIENT FROM 131566 TO 131.566 PRESSURE: 327 13476.3 28.5679 92.7972 -2.69532 13637.2 -110.236 75.0514 -122.922 13610.6 GPRESSURE: 327 -4710.6 52.8917 14.1721 -22.7454 -4939.52 14.5598 -33.5246 66.7 -5070.95 ENERGY: 327 170.3473 551.6265 1697.3891 20.9862 -223404.3840 13393.5212 32.2248 0.0000 0.0000 -207538.2890 0.0000 -207538.2890 -207538.2890 0.0000 13574.6747 -4907.0233 609237.9502 13574.6747 -4907.0233 PRESSURE: 328 13466.9 24.3059 95.6539 -7.00614 13641.3 -102.59 77.9054 -115.211 13606.7 GPRESSURE: 328 -4724.33 45.0192 15.0858 -29.5017 -4940.34 18.612 -31.2849 71.9736 -5071.1 ENERGY: 328 191.5898 568.2326 1697.0680 23.2508 -223493.4915 13419.0070 32.4055 0.0000 0.0000 -207561.9380 0.0000 -207561.9380 -207561.9380 0.0000 13571.6436 -4911.9240 609237.9502 13571.6436 -4911.9240 PRESSURE: 329 13455.6 20.7967 96.0135 -10.5645 13640.8 -93.0256 78.2624 -105.58 13598.3 GPRESSURE: 329 -4742.08 37.797 15.0797 -35.31 -4945.59 24.5669 -30.3808 79.5001 -5076.89 ENERGY: 329 244.5429 604.3998 1697.5540 27.0511 -223582.2318 13445.8040 32.6532 0.0000 0.0000 -207530.2267 0.0000 -207530.2267 -207530.2267 0.0000 13564.8976 -4921.5209 609237.9502 13564.8976 -4921.5209 LINE MINIMIZER BRACKET: DX 0.000808544 0.000808544 DU -23.6489 31.7113 DUDX -63188.5 6937.54 77872.1 PRESSURE: 330 13468 24.7019 95.484 -6.60491 13641.1 -103.433 77.7374 -116.06 13607.3 GPRESSURE: 330 -4722.76 45.7695 15.0474 -28.8592 -4940.05 18.1614 -31.4347 71.3491 -5070.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 188.0609 565.5269 1697.0645 22.9567 -223484.5956 13416.4035 32.3844 0.0000 0.0000 -207562.1987 0.0000 -207562.1987 -207562.1987 0.0000 13572.1169 -4911.2145 609237.9502 13572.1169 -4911.2145 LINE MINIMIZER BRACKET: DX 0.00072769 8.08544e-05 DU -23.9097 0.260745 DUDX -63188.5 -314.94 6937.54 PRESSURE: 331 13467.9 24.668 95.4925 -6.63905 13641.1 -103.35 77.7462 -115.976 13607.2 GPRESSURE: 331 -4722.91 45.698 15.044 -28.9154 -4940.07 18.2068 -31.4269 71.4115 -5070.85 ENERGY: 331 188.3971 565.7763 1697.0645 22.9854 -223485.4820 13416.6690 32.3865 0.0000 0.0000 -207562.2033 0.0000 -207562.2033 -207562.2033 0.0000 13572.0761 -4911.2779 609237.9502 13572.0761 -4911.2779 LINE MINIMIZER BRACKET: DX 8.08544e-06 7.2769e-05 DU -0.00455036 0.265296 DUDX -314.94 391.789 6937.54 PRESSURE: 332 13467.9 24.6765 95.4947 -6.63209 13641.1 -103.362 77.7477 -115.988 13607.2 GPRESSURE: 332 -4722.87 45.713 15.0496 -28.9016 -4940.06 18.2032 -31.4257 71.4026 -5070.85 ENERGY: 332 188.3279 565.7249 1697.0645 22.9795 -223485.2779 13416.6164 32.3860 0.0000 0.0000 -207562.1787 0.0000 -207562.1787 -207562.1787 0.0000 13572.0894 -4911.2587 609237.9502 13572.0894 -4911.2587 LINE MINIMIZER BRACKET: DX 1.65927e-06 7.2769e-05 DU -0.0245241 0.265296 DUDX 246.759 391.789 6937.54 PRESSURE: 333 13467.9 24.6679 95.4928 -6.63904 13641.1 -103.35 77.7461 -115.976 13607.2 GPRESSURE: 333 -4722.91 45.6978 15.0443 -28.9154 -4940.07 18.2069 -31.4269 71.4112 -5070.85 ENERGY: 333 188.3971 565.7763 1697.0645 22.9854 -223485.4819 13416.6690 32.3865 0.0000 0.0000 -207562.2032 0.0000 -207562.2032 -207562.2032 0.0000 13572.0761 -4911.2779 609237.9502 13572.0761 -4911.2779 LINE MINIMIZER REDUCING GRADIENT FROM 208603 TO 208.603 PRESSURE: 334 13470.4 34.0121 81.9418 2.67668 13639.1 -101.156 64.0246 -113.825 13605.7 GPRESSURE: 334 -4734.73 52.5034 -2.03829 -24.0526 -4957.67 17.1512 -49.9068 69.1866 -5079.45 ENERGY: 334 182.5571 574.5542 1697.9989 22.0683 -223647.1278 13462.7389 32.6092 0.0000 0.0000 -207674.6013 0.0000 -207674.6013 -207674.6013 0.0000 13571.7229 -4923.9508 609237.9502 13571.7229 -4923.9508 PRESSURE: 335 13468.2 43.8038 67.1944 12.4419 13632.1 -98.056 49.1067 -110.764 13600.9 GPRESSURE: 335 -4752.53 59.5344 -19.3151 -18.799 -4979.28 17.6366 -68.5495 68.5405 -5092.1 ENERGY: 335 223.4657 603.3857 1699.1947 22.8206 -223808.0973 13511.1260 32.8822 0.0000 0.0000 -207715.2225 0.0000 -207715.2225 -207715.2225 0.0000 13567.0661 -4941.3017 609237.9502 13567.0661 -4941.3017 PRESSURE: 336 13461 53.9828 51.3821 22.5951 13620.3 -93.8585 33.1214 -106.607 13593 GPRESSURE: 336 -4776.05 66.6369 -36.6283 -13.1732 -5004.98 20.1145 -87.0736 69.7732 -5109.24 ENERGY: 336 312.9372 650.8395 1700.5597 24.6775 -223968.4581 13561.9626 33.2056 0.0000 0.0000 -207684.2760 0.0000 -207684.2760 -207684.2760 0.0000 13558.0820 -4963.4230 609237.9502 13558.0820 -4963.4230 LINE MINIMIZER BRACKET: DX 0.000710962 0.000710962 DU -40.6212 30.9464 DUDX -106101 -3044.71 100152 PRESSURE: 337 13467.7 44.7949 65.6686 13.4307 13631.1 -97.6822 47.5634 -110.395 13600.3 GPRESSURE: 337 -4754.58 60.239 -21.0735 -18.2254 -4981.67 17.7993 -70.4189 68.5561 -5093.55 ENERGY: 337 230.1807 607.0975 1699.3224 22.9624 -223824.1512 13516.1030 32.9123 0.0000 0.0000 -207715.5729 0.0000 -207715.5729 -207715.5729 0.0000 13566.3663 -4943.2692 609237.9502 13566.3663 -4943.2692 LINE MINIMIZER BRACKET: DX 7.10962e-05 0.000639866 DU -0.350467 31.2969 DUDX -3044.71 7113.39 100152 PRESSURE: 338 13467.8 44.5033 66.1275 13.1391 13631.4 -97.7856 48.0272 -110.498 13600.5 GPRESSURE: 338 -4753.95 60.0352 -20.5593 -18.3851 -4980.97 17.7581 -69.8629 68.5476 -5093.1 ENERGY: 338 228.1413 605.9161 1699.2839 22.9194 -223819.4127 13514.6343 32.9033 0.0000 0.0000 -207715.6145 0.0000 -207715.6145 -207715.6145 0.0000 13566.5800 -4942.6745 609237.9502 13566.5800 -4942.6745 LINE MINIMIZER BRACKET: DX 5.00989e-05 2.09973e-05 DU -0.39199 0.0415239 DUDX -3044.71 4061.3 7113.39 PRESSURE: 339 13467.9 44.3757 66.3061 13.0127 13631.5 -97.8299 48.2095 -110.543 13600.6 GPRESSURE: 339 -4753.69 59.9392 -20.3594 -18.4578 -4980.68 17.7423 -69.644 68.5425 -5092.92 ENERGY: 339 227.3221 605.4392 1699.2682 22.9021 -223817.4586 13514.0279 32.8997 0.0000 0.0000 -207715.5994 0.0000 -207715.5994 -207715.5994 0.0000 13566.6682 -4942.4307 609237.9502 13566.6682 -4942.4307 LINE MINIMIZER BRACKET: DX 8.55935e-06 2.09973e-05 DU -0.0151027 0.0415239 DUDX 2817.29 4061.3 7113.39 PRESSURE: 340 13467.8 44.5028 66.1276 13.1397 13631.4 -97.7858 48.027 -110.498 13600.5 GPRESSURE: 340 -4755.8 59.1429 -23.0624 -16.6328 -4978.86 19.8167 -70.7801 71.0729 -5092.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 228.1413 605.9161 1699.2839 22.9194 -223819.4091 13514.6342 32.9033 0.0000 0.0000 -207715.6110 0.0000 -207715.6110 -207715.6110 0.0000 13566.5800 -4942.4026 609237.9502 13566.5800 -4942.4026 LINE MINIMIZER REDUCING GRADIENT FROM 417524 TO 417.524 PRESSURE: 341 13537.4 33.9186 79.4162 2.45111 13700.9 -101.466 60.9139 -114.134 13672.4 GPRESSURE: 341 -4710.29 48.8309 -1.76449 -28.0926 -4932.71 23.7509 -52.8508 69.6352 -5051 ENERGY: 341 191.4935 597.8549 1699.1097 22.2773 -224150.3665 13611.7099 33.0253 0.0000 0.0000 -207994.8959 0.0000 -207994.8959 -207994.8959 0.0000 13636.8968 -4898.0005 609237.9502 13636.8968 -4898.0005 PRESSURE: 342 13593.3 26.8103 90.0418 -4.75786 13765.9 -108.055 71.1317 -120.679 13740.9 GPRESSURE: 342 -4679.57 42.6623 16.479 -35.0372 -4891.78 25.546 -37.1231 66.0569 -5014.24 ENERGY: 342 251.8511 624.7636 1700.2937 23.4907 -224478.7568 13716.8011 33.3008 0.0000 0.0000 -208128.2558 0.0000 -208128.2558 -208128.2558 0.0000 13700.0489 -4861.8644 609237.9502 13700.0489 -4861.8644 PRESSURE: 343 13636.2 23.2044 97.7582 -8.46816 13827.4 -117.635 78.4395 -130.206 13806.8 GPRESSURE: 343 -4662.41 40.5409 30.7584 -37.6943 -4854.76 24.4741 -24.3716 59.6562 -4981.37 ENERGY: 343 410.3816 684.3208 1702.8805 27.0705 -224804.4902 13831.6159 33.7294 0.0000 0.0000 -208114.4914 0.0000 -208114.4914 -208114.4914 0.0000 13756.7983 -4832.8466 609237.9502 13756.7983 -4832.8466 LINE MINIMIZER BRACKET: DX 0.000842403 0.000842403 DU -133.36 13.7644 DUDX -242521 -67844.2 105786 PRESSURE: 344 13612.1 24.9153 93.5521 -6.69599 13791 -111.518 74.4797 -124.118 13767.7 GPRESSURE: 344 -4671.06 41.3113 22.7229 -36.632 -4876.5 25.487 -31.5682 63.8592 -5000.53 ENERGY: 344 303.8512 644.6983 1701.1562 24.6118 -224610.3438 13761.7761 33.4550 0.0000 0.0000 -208140.7951 0.0000 -208140.7951 -208140.7951 0.0000 13723.6321 -4849.3647 609237.9502 13723.6321 -4849.3647 LINE MINIMIZER BRACKET: DX 0.000339449 0.000502954 DU -12.5393 26.3037 DUDX -67844.2 2087.81 105786 PRESSURE: 345 13610.4 25.0835 93.2273 -6.52234 13788.5 -111.14 74.1704 -123.744 13765.1 GPRESSURE: 345 -4671.8 41.4244 22.1227 -36.4961 -4878 25.5217 -32.1026 64.104 -5001.87 ENERGY: 345 297.9300 642.4358 1701.0590 24.4812 -224597.1812 13757.2036 33.4384 0.0000 0.0000 -208140.6332 0.0000 -208140.6332 -208140.6332 0.0000 13721.3240 -4850.5573 609237.9502 13721.3240 -4850.5573 LINE MINIMIZER BRACKET: DX 3.39449e-05 0.000502954 DU -0.161951 26.3037 DUDX -4920.33 2087.81 105786 PRESSURE: 346 13611.9 24.9465 93.5004 -6.66351 13790.6 -111.451 74.4301 -124.054 13767.3 GPRESSURE: 346 -4671.18 41.3339 22.6325 -36.6027 -4876.73 25.5054 -31.6552 63.9039 -5000.74 ENERGY: 346 302.9396 644.3499 1701.1412 24.5917 -224608.3453 13761.0740 33.4525 0.0000 0.0000 -208140.7964 0.0000 -208140.7964 -208140.7964 0.0000 13723.2786 -4849.5478 609237.9502 13723.2786 -4849.5478 LINE MINIMIZER BRACKET: DX 2.87785e-05 5.1664e-06 DU -0.163185 0.00123422 DUDX -4920.33 1020.78 2087.81 LINE MINIMIZER REDUCING GRADIENT FROM 748850 TO 748.85 PRESSURE: 347 13654.3 33.0954 76.1494 1.36751 13821.5 -119.649 56.5935 -132.113 13795.9 GPRESSURE: 347 -4664.77 49.4959 1.60102 -26.6619 -4876.47 18.3243 -51.0363 55.2686 -5017.49 ENERGY: 347 222.6629 635.2388 1701.5953 22.4586 -224933.3699 13870.7471 33.8030 0.0000 0.0000 -208446.8642 0.0000 -208446.8642 -208446.8642 0.0000 13757.2090 -4852.9081 609237.9502 13757.2090 -4852.9081 PRESSURE: 348 13686.4 44.8341 53.1707 12.9899 13844.9 -130.368 33.1305 -142.696 13815.3 GPRESSURE: 348 -4669.48 61.2358 -25.0179 -13.0613 -4884.72 8.32758 -75.9851 43.6706 -5042.21 ENERGY: 348 278.9027 649.7426 1702.8915 21.5143 -225255.8971 13988.3558 34.2224 0.0000 0.0000 -208580.2678 0.0000 -208580.2678 -208580.2678 0.0000 13782.2043 -4865.4693 609237.9502 13782.2043 -4865.4693 PRESSURE: 349 13709.2 60.2478 24.5573 28.2845 13861.7 -143.923 4.03275 -156.112 13826.5 GPRESSURE: 349 -4684.21 76.6893 -56.9679 4.26959 -4900.94 -4.8179 -106.318 28.8752 -5074.03 ENERGY: 349 468.4660 689.4729 1704.7164 21.6550 -225575.3792 14115.3499 34.7107 0.0000 0.0000 -208541.0084 0.0000 -208541.0084 -208541.0084 0.0000 13799.1320 -4886.3907 609237.9502 13799.1320 -4886.3907 LINE MINIMIZER BRACKET: DX 0.000524441 0.000524441 DU -133.404 39.2595 DUDX -418164 -89513.4 237548 PRESSURE: 350 13693.5 48.6549 45.9647 16.7776 13850.1 -133.759 25.7915 -146.047 13819.1 GPRESSURE: 350 -4672.52 65.0676 -33.1864 -8.72294 -4888.35 5.07306 -83.7146 39.968 -5050.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 317.4467 657.8914 1703.3437 21.4478 -225343.1074 14021.9379 34.3486 0.0000 0.0000 -208586.6913 0.0000 -208586.6913 -208586.6913 0.0000 13787.5862 -4870.3492 609237.9502 13787.5862 -4870.3492 LINE MINIMIZER BRACKET: DX 0.000142799 0.000381642 DU -6.42342 45.6829 DUDX -89513.4 -444.989 237548 LINE MINIMIZER REDUCING GRADIENT FROM 908148 TO 908.148 PRESSURE: 351 13758.5 43.394 64.6647 11.3654 13942.1 -118.773 44.0946 -131.084 13914.5 GPRESSURE: 351 -4639.25 57.333 -15.2378 -15.6978 -4833.99 19.0723 -59.531 54.5913 -4990.64 ENERGY: 351 205.8776 638.6643 1703.5050 21.1397 -225747.7277 14159.3584 34.8359 0.0000 0.0000 -208984.3467 0.0000 -208984.3467 -208984.3467 0.0000 13871.7024 -4821.2922 609237.9502 13871.7024 -4821.2922 PRESSURE: 352 13819 39.9421 80.0971 7.75997 14024.1 -105.994 59.1306 -118.326 14003.6 GPRESSURE: 352 -4612.02 51.2653 0.316129 -20.9626 -4788.5 31.3576 -38.0334 68.1299 -4938.17 ENERGY: 352 204.6049 651.9621 1704.1925 22.9493 -226147.2033 14306.1305 35.4284 0.0000 0.0000 -209221.9356 0.0000 -209221.9356 -209221.9356 0.0000 13948.8913 -4779.5637 609237.9502 13948.8913 -4779.5637 PRESSURE: 353 13875.5 38.468 92.2933 6.13223 14096.4 -95.8542 70.9301 -108.201 14086.5 GPRESSURE: 353 -4590.04 47.2917 13.3743 -24.0259 -4751.52 41.5767 -19.3681 80.1654 -4892.09 ENERGY: 353 314.4782 697.6857 1705.3634 27.9474 -226541.1176 14463.0612 36.1254 0.0000 0.0000 -209296.4563 0.0000 -209296.4563 -209296.4563 0.0000 14019.4770 -4744.5498 609237.9502 14019.4770 -4744.5498 PRESSURE: 354 13929 39.1733 101.157 6.68486 14159.6 -88.7671 79.4004 -101.13 14163.5 GPRESSURE: 354 -4572.01 45.6482 23.7368 -24.5861 -4722.99 49.1928 -3.66247 90.1116 -4851.33 ENERGY: 354 536.0005 775.5238 1707.0433 37.8689 -226928.9178 14631.2958 36.9260 0.0000 0.0000 -209204.2595 0.0000 -209204.2595 -209204.2595 0.0000 14084.0301 -4715.4412 609237.9502 14084.0301 -4715.4412 LINE MINIMIZER BRACKET: DX 0.000524806 0.000524806 DU -74.5207 92.1968 DUDX -305575 328.561 309866 PRESSURE: 355 13870 38.4764 91.2317 6.15627 14089.8 -96.7705 69.9108 -109.116 14078.4 GPRESSURE: 355 -4591.95 47.4617 12.178 -23.818 -4754.71 40.6357 -21.0987 78.9552 -4896.41 ENERGY: 355 298.4827 690.9267 1705.2177 27.2589 -226501.8010 14446.8957 36.0509 0.0000 0.0000 -209296.9684 0.0000 -209296.9684 -209296.9684 0.0000 14012.7404 -4747.6888 609237.9502 14012.7404 -4747.6888 LINE MINIMIZER BRACKET: DX 0.000472325 5.24806e-05 DU -75.0328 0.512053 DUDX -305575 -31021.8 328.561 PRESSURE: 356 13872.1 38.4609 91.656 6.13579 14092.3 -96.4194 70.3188 -108.765 14081.5 GPRESSURE: 356 -4591.21 47.3553 12.6516 -23.8904 -4753.47 40.9964 -20.4203 79.3958 -4894.76 ENERGY: 356 304.4371 693.1764 1705.2701 27.5143 -226516.7774 14453.0284 36.0791 0.0000 0.0000 -209297.2720 0.0000 -209297.2720 -209297.2720 0.0000 14015.3033 -4746.4784 609237.9502 14015.3033 -4746.4784 LINE MINIMIZER BRACKET: DX 1.99619e-05 3.25187e-05 DU -0.303643 0.815696 DUDX -31021.8 -19325.2 328.561 PRESSURE: 357 13872.9 38.4572 91.7927 6.12873 14093.3 -96.2983 70.4503 -108.644 14082.5 GPRESSURE: 357 -4590.93 47.3182 12.8 -23.9132 -4753.02 41.123 -20.1949 79.5454 -4894.18 ENERGY: 357 306.5864 693.9852 1705.2888 27.6064 -226522.0420 14455.2109 36.0891 0.0000 0.0000 -209297.2752 0.0000 -209297.2752 -209297.2752 0.0000 14016.2197 -4746.0419 609237.9502 14016.2197 -4746.0419 LINE MINIMIZER BRACKET: DX 7.07546e-06 2.54432e-05 DU -0.00320579 0.818902 DUDX -19325.2 -15177 328.561 LINE MINIMIZER REDUCING GRADIENT FROM 1.16385e+06 TO 1163.85 PRESSURE: 358 13952.4 35.0135 83.385 2.51886 14165.5 -93.55 61.812 -105.968 14120.6 GPRESSURE: 358 -4543.76 44.1902 -1.73568 -26.8322 -4724.47 41.0969 -29.1806 79.8153 -4896.22 ENERGY: 358 194.3065 668.6839 1704.5735 28.9700 -226911.2883 14593.1930 36.4264 0.0000 0.0000 -209685.1350 0.0000 -209685.1350 -209685.1350 0.0000 14079.5073 -4721.4836 609237.9502 14079.5073 -4721.4836 PRESSURE: 359 14028.7 33.4694 69.0913 0.807992 14229 -93.7517 47.2866 -106.243 14152.6 GPRESSURE: 359 -4502.33 43.514 -21.2088 -27.0881 -4705.84 38.0726 -43.4072 77.2778 -4903.42 ENERGY: 359 198.5574 672.4728 1704.0419 30.8986 -227294.9672 14742.1315 36.8391 0.0000 0.0000 -209910.0259 0.0000 -209910.0259 -209910.0259 0.0000 14136.7869 -4703.8632 609237.9502 14136.7869 -4703.8632 PRESSURE: 360 14102 33.8315 49.2144 1.0038 14284.3 -96.8181 27.1759 -109.382 14179.1 GPRESSURE: 360 -4482.99 40.3344 -42.3145 -29.8483 -4690.06 34.0405 -64.2688 74.6852 -4920.13 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.28803, 0.00314297/step Wall: 1.28803, 0.00314296/step, 0.0014318 hours remaining, 211.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 317.0077 705.3739 1703.7940 33.4342 -227672.8663 14902.7292 37.3269 0.0000 0.0000 -209973.2003 0.0000 -209973.2003 -209973.2003 0.0000 14188.4982 -4697.7241 609237.9502 14188.4982 -4697.7241 PRESSURE: 361 14172.7 36.0261 24.0184 3.03259 14332.6 -102.508 1.746 -115.143 14200.9 GPRESSURE: 361 -4451.19 42.1836 -71.4149 -26.3863 -4688.39 24.8773 -88.6501 66.6 -4937.03 ENERGY: 361 546.6659 767.3378 1703.9861 36.6673 -228044.4190 15076.2524 37.8898 0.0000 0.0000 -209875.6199 0.0000 -209875.6199 -209875.6199 0.0000 14235.4006 -4692.2032 609237.9502 14235.4006 -4692.2032 LINE MINIMIZER BRACKET: DX 0.00039974 0.00039974 DU -63.1744 97.5804 DUDX -365229 34550.4 428608 PRESSURE: 362 14094.8 33.7299 51.4957 0.919783 14279.2 -96.443 29.4822 -108.998 14176.7 GPRESSURE: 362 -4486.32 40.2072 -39.6324 -30.1652 -4690.5 34.732 -62.0949 75.3053 -4918.68 ENERGY: 362 300.0299 700.1599 1703.8177 33.1490 -227635.2918 14886.1114 37.2747 0.0000 0.0000 -209974.7493 0.0000 -209974.7493 -209974.7493 0.0000 14183.5818 -4698.4985 609237.9502 14183.5818 -4698.4985 LINE MINIMIZER BRACKET: DX 0.000359766 3.9974e-05 DU -64.7234 1.549 DUDX -365229 -5862.51 34550.4 PRESSURE: 363 14095.5 33.7439 51.2676 0.931946 14279.7 -96.4887 29.2513 -109.046 14177 GPRESSURE: 363 -4485.97 40.2263 -39.9023 -30.1399 -4690.44 34.6508 -62.3178 75.2323 -4918.82 ENERGY: 363 301.6697 700.6063 1703.8166 33.1770 -227639.0279 14887.7656 37.2799 0.0000 0.0000 -209974.7127 0.0000 -209974.7127 -209974.7127 0.0000 14184.0796 -4698.4094 609237.9502 14184.0796 -4698.4094 LINE MINIMIZER BRACKET: DX 0.000359766 3.9974e-06 DU -64.7234 0.0365474 DUDX -365229 -5862.51 -1882.03 PRESSURE: 364 14094.8 33.7299 51.4959 0.919826 14279.2 -96.4429 29.4822 -108.999 14176.7 GPRESSURE: 364 -4486.32 40.2072 -39.6323 -30.1652 -4690.5 34.7321 -62.0948 75.3052 -4918.68 ENERGY: 364 300.0299 700.1598 1703.8177 33.1490 -227635.2916 14886.1114 37.2747 0.0000 0.0000 -209974.7491 0.0000 -209974.7491 -209974.7491 0.0000 14183.5817 -4698.4986 609237.9502 14183.5817 -4698.4986 LINE MINIMIZER REDUCING GRADIENT FROM 896039 TO 896.039 PRESSURE: 365 14156.7 21.4519 62.7657 -11.5425 14362.2 -93.1517 40.5848 -105.493 14282.8 GPRESSURE: 365 -4444.2 21.0679 -29.281 -37.8377 -4626.93 38.4277 -45.8271 73.0956 -4827.51 ENERGY: 365 216.5138 669.1980 1701.3896 25.7487 -227998.4378 15022.7875 37.7104 0.0000 0.0000 -210325.0898 0.0000 -210325.0898 -210325.0898 0.0000 14267.2333 -4632.8830 609237.9502 14267.2333 -4632.8830 PRESSURE: 366 14214.8 12.9841 68.2387 -20.1949 14437.3 -93.1834 45.895 -105.308 14384.2 GPRESSURE: 366 -4408.53 5.70566 -24.3057 -41.9677 -4570.84 38.7308 -35.0784 67.9639 -4742.3 ENERGY: 366 245.5533 669.0884 1699.6754 22.9682 -228355.6434 15171.6396 38.2123 0.0000 0.0000 -210508.5061 0.0000 -210508.5061 -210508.5061 0.0000 14345.4070 -4573.8880 609237.9502 14345.4070 -4573.8880 PRESSURE: 367 14268.9 8.35126 68.0628 -25.0117 14504.6 -95.9946 45.5542 -107.901 14480.9 GPRESSURE: 367 -4379.09 -6.56994 -24.5652 -43.3057 -4522.41 35.9434 -29.613 60.3961 -4663.61 ENERGY: 367 385.6507 697.9889 1699.0001 23.8993 -228706.5037 15332.5604 38.7808 0.0000 0.0000 -210528.6236 0.0000 -210528.6236 -210528.6236 0.0000 14418.1113 -4521.7009 609237.9502 14418.1113 -4521.7009 PRESSURE: 368 14319.5 6.98433 62.4914 -26.562 14564.3 -100.922 39.8233 -112.612 14573.2 GPRESSURE: 368 -4354.34 -16.3458 -29.8436 -42.3977 -4481.81 30.462 -28.9434 51.0527 -4591.41 ENERGY: 368 634.2765 754.0835 1699.6996 27.8877 -229050.5126 15505.9068 39.4160 0.0000 0.0000 -210389.2426 0.0000 -210389.2426 -210389.2426 0.0000 14485.6594 -4475.8535 609237.9502 14485.6594 -4475.8535 LINE MINIMIZER BRACKET: DX 0.000485274 0.000485274 DU -20.1175 139.381 DUDX -209952 124482 449150 PRESSURE: 369 14248.9 9.76342 68.7683 -23.5286 14480.2 -94.6336 46.3194 -106.626 14445.1 GPRESSURE: 369 -4389.44 -2.19911 -23.8878 -43.2043 -4539.76 37.2232 -31.1161 63.462 -4692.33 ENERGY: 369 320.0947 683.5900 1699.1252 23.1619 -228575.6566 15270.6707 38.5598 0.0000 0.0000 -210540.4542 0.0000 -210540.4542 -210540.4542 0.0000 14391.4231 -4540.5095 609237.9502 14391.4231 -4540.5095 LINE MINIMIZER BRACKET: DX 0.000303254 0.00018202 DU -31.9482 11.8307 DUDX -209952 -756.562 124482 LINE MINIMIZER REDUCING GRADIENT FROM 907090 TO 907.09 PRESSURE: 370 14286.5 18.8812 77.8826 -14.7018 14508.5 -81.3754 55.4577 -92.5672 14489.2 GPRESSURE: 370 -4382.9 4.08452 -20.1637 -32.011 -4541.07 48.908 -24.1467 71.8225 -4678.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 207.1161 668.2297 1697.0808 23.6863 -228937.2025 15418.5639 39.1585 0.0000 0.0000 -210883.3671 0.0000 -210883.3671 -210883.3671 0.0000 14428.0747 -4534.0791 609237.9502 14428.0747 -4534.0791 PRESSURE: 371 14315.7 28.6504 87.6943 -5.22272 14530.2 -72.5399 65.2965 -82.9334 14526.8 GPRESSURE: 371 -4384.91 12.9877 -15.635 -18.3485 -4549.31 57.5445 -16.0298 77.7885 -4673.39 ENERGY: 371 225.3866 685.2368 1696.5044 26.2896 -229291.6077 15578.5913 39.9047 0.0000 0.0000 -211039.6942 0.0000 -211039.6942 -211039.6942 0.0000 14457.5590 -4535.8699 609237.9502 14457.5590 -4535.8699 PRESSURE: 372 14336.8 38.9978 98.5316 4.83522 14545 -68.0929 76.1616 -77.6884 14558.1 GPRESSURE: 372 -4395.02 24.7165 -9.96671 -2.25801 -4565.11 63.0596 -6.56391 81.1879 -4677.77 ENERGY: 372 374.9849 732.9524 1697.1927 30.6445 -229638.2107 15750.8552 40.7981 0.0000 0.0000 -211010.7829 0.0000 -211010.7829 -211010.7829 0.0000 14479.9693 -4545.9690 609237.9502 14479.9693 -4545.9690 LINE MINIMIZER BRACKET: DX 0.000481435 0.000481435 DU -156.327 28.9114 DUDX -516427 -125295 262493 PRESSURE: 373 14323.7 32.0957 91.2294 -1.87479 14535.9 -70.5509 68.8392 -80.6763 14538 GPRESSURE: 373 -4387.44 16.6364 -13.8724 -13.2365 -4553.86 59.7454 -13.0233 79.2176 -4673.83 ENERGY: 373 261.2464 697.7953 1696.6045 27.5766 -229409.6599 15635.3730 40.1899 0.0000 0.0000 -211050.8742 0.0000 -211050.8742 -211050.8742 0.0000 14465.8930 -4538.3763 609237.9502 14465.8930 -4538.3763 LINE MINIMIZER BRACKET: DX 0.000162725 0.00031871 DU -11.1799 40.0913 DUDX -125295 5971.63 262493 PRESSURE: 374 14322.9 31.7434 90.8762 -2.21609 14535.4 -70.7278 68.4851 -80.8808 14537 GPRESSURE: 374 -4387.13 16.2495 -14.0539 -13.7753 -4553.36 59.5369 -13.3328 79.0839 -4673.72 ENERGY: 374 256.9835 696.3607 1696.5881 27.4393 -229397.8627 15629.6298 40.1606 0.0000 0.0000 -211050.7007 0.0000 -211050.7007 -211050.7007 0.0000 14465.1019 -4538.0742 609237.9502 14465.1019 -4538.0742 LINE MINIMIZER BRACKET: DX 1.62725e-05 0.00031871 DU -0.173437 40.0913 DUDX -7175.3 5971.63 262493 PRESSURE: 375 14323.6 32.0307 91.1753 -1.93716 14535.8 -70.5832 68.7837 -80.7135 14537.8 GPRESSURE: 375 -4387.38 16.5637 -13.8989 -13.3353 -4553.77 59.7038 -13.0759 79.1911 -4673.82 ENERGY: 375 260.4699 697.5349 1696.6015 27.5518 -229407.5305 15634.3331 40.1846 0.0000 0.0000 -211050.8546 0.0000 -211050.8546 -211050.8546 0.0000 14465.7468 -4538.3254 609237.9502 14465.7468 -4538.3254 LINE MINIMIZER BRACKET: DX 2.92166e-06 0.00031871 DU -0.0195112 40.0913 DUDX 3611.49 5971.63 262493 PRESSURE: 376 14323.7 32.0955 91.2293 -1.87478 14535.9 -70.5509 68.8392 -80.6764 14538 GPRESSURE: 376 -4387.44 16.6363 -13.8726 -13.2367 -4553.86 59.7455 -13.0234 79.2175 -4673.83 ENERGY: 376 261.2463 697.7950 1696.6045 27.5766 -229409.6604 15635.3728 40.1899 0.0000 0.0000 -211050.8751 0.0000 -211050.8751 -211050.8751 0.0000 14465.8928 -4538.3765 609237.9502 14465.8928 -4538.3765 LINE MINIMIZER REDUCING GRADIENT FROM 719384 TO 719.384 PRESSURE: 377 14386.1 21.2153 87.6111 -12.9639 14609.5 -68.9295 65.2899 -78.4074 14617 GPRESSURE: 377 -4342.34 10.4926 -23.7929 -21.668 -4495.94 65.3794 -17.6124 84.3992 -4616.98 ENERGY: 377 197.4980 675.2487 1696.5729 23.9903 -229659.9308 15736.0624 40.4587 0.0000 0.0000 -211290.0998 0.0000 -211290.0998 -211290.0998 0.0000 14537.5535 -4485.0882 609237.9502 14537.5535 -4485.0882 PRESSURE: 378 14447 11.1662 84.6366 -23.2221 14679 -70.654 62.3841 -79.4849 14690.7 GPRESSURE: 378 -4298.83 5.58821 -31.8745 -28.2834 -4442.38 69.1007 -20.3936 86.8266 -4565.5 ENERGY: 378 198.3080 672.2212 1697.3157 22.4487 -229906.2960 15843.5999 40.8001 0.0000 0.0000 -211431.6024 0.0000 -211431.6024 -211431.6024 0.0000 14605.5601 -4435.5707 609237.9502 14605.5601 -4435.5707 PRESSURE: 379 14505.9 2.03422 82.3404 -32.5624 14745.2 -75.4798 60.156 -83.6645 14759.3 GPRESSURE: 379 -4256.9 1.72997 -37.8264 -32.8739 -4392.57 71.7498 -20.9629 86.513 -4519.21 ENERGY: 379 264.2999 687.5139 1698.8021 22.0970 -230148.5049 15958.4903 41.2141 0.0000 0.0000 -211476.0876 0.0000 -211476.0876 -211476.0876 0.0000 14670.1326 -4389.5623 609237.9502 14670.1326 -4389.5623 PRESSURE: 380 14562.8 -6.08187 80.7946 -40.8859 14809.9 -83.1216 58.6769 -90.6597 14822.8 GPRESSURE: 380 -4222.12 -11.1413 -40.0816 -33.6237 -4344.56 77.9476 -19.8219 85.2601 -4486.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 395.6608 719.9097 1701.0771 22.5345 -230386.4407 16081.9061 41.7006 0.0000 0.0000 -211423.6520 0.0000 -211423.6520 -211423.6520 0.0000 14731.8179 -4350.9497 609237.9502 14731.8179 -4350.9497 LINE MINIMIZER BRACKET: DX 0.000410953 0.000410953 DU -44.4852 52.4356 DUDX -225007 10118.9 244884 PRESSURE: 381 14500.1 2.92307 82.5336 -31.6534 14738.7 -74.8437 60.3423 -83.095 14752.6 GPRESSURE: 381 -4266.76 -7.61378 -36.146 -31.1435 -4396.6 74.5839 -21.9639 88.4769 -4531.72 ENERGY: 381 254.7303 685.1277 1698.6210 22.0919 -230124.4768 15946.6354 41.1693 0.0000 0.0000 -211476.1012 0.0000 -211476.1012 -211476.1012 0.0000 14663.8249 -4398.3602 609237.9502 14663.8249 -4398.3602 LINE MINIMIZER BRACKET: DX 0.000369857 4.10953e-05 DU -44.4988 0.0135676 DUDX -225007 -13475.9 10118.9 LINE MINIMIZER REDUCING GRADIENT FROM 556602 TO 556.602 PRESSURE: 382 14548 -19.2726 90.421 -53.925 14799.7 -81.1309 68.0327 -89.0386 14782.8 GPRESSURE: 382 -4245.55 -38.9258 -31.9079 -58.6717 -4369.17 68.9682 -14.7808 77.5382 -4534.28 ENERGY: 382 204.2738 645.1942 1698.3349 21.6473 -230399.5761 16057.7311 41.4951 0.0000 0.0000 -211730.8998 0.0000 -211730.8998 -211730.8998 0.0000 14710.1822 -4383.0012 609237.9502 14710.1822 -4383.0012 PRESSURE: 383 14592.2 -38.4013 96.5889 -73.1327 14855.4 -85.6428 74.0092 -93.2099 14805.9 GPRESSURE: 383 -4229.86 -68.2336 -28.2774 -83.1947 -4346.97 66.3359 -8.554 68.6977 -4543.59 ENERGY: 383 247.4395 636.7785 1699.5021 23.7412 -230669.0370 16178.7797 41.9096 0.0000 0.0000 -211840.8865 0.0000 -211840.8865 -211840.8865 0.0000 14751.1735 -4373.4723 609237.9502 14751.1735 -4373.4723 PRESSURE: 384 14632.9 -54.2396 101.138 -89.0469 14906.5 -88.0916 78.3639 -95.3152 14822.7 GPRESSURE: 384 -4219.15 -94.4583 -24.5887 -102.606 -4328.35 68.4842 -2.61869 62.9346 -4558.97 ENERGY: 384 384.3688 659.2223 1702.0169 28.9112 -230932.6471 16310.9725 42.4130 0.0000 0.0000 -211804.7424 0.0000 -211804.7424 -211804.7424 0.0000 14787.3545 -4368.8218 609237.9502 14787.3545 -4368.8218 LINE MINIMIZER BRACKET: DX 0.000586696 0.000586696 DU -109.987 36.1441 DUDX -311525 -65669.4 179896 PRESSURE: 385 14603.1 -42.813 97.9215 -77.5626 14868.9 -86.4928 75.2909 -93.9717 14810.8 GPRESSURE: 385 -4226.62 -75.3117 -27.3309 -88.7562 -4341.9 66.3555 -6.99501 66.8917 -4547.02 ENERGY: 385 273.7911 639.7392 1700.0202 24.7575 -230737.6155 16211.7648 42.0310 0.0000 0.0000 -211845.5118 0.0000 -211845.5118 -211845.5118 0.0000 14760.9379 -4371.8471 609237.9502 14760.9379 -4371.8471 LINE MINIMIZER BRACKET: DX 0.000151357 0.00043534 DU -4.62531 40.7694 DUDX -65669.4 -2421.33 179896 PRESSURE: 386 14606.2 -44.0437 98.2861 -78.7984 14872.8 -86.7076 75.6418 -94.1596 14812.1 GPRESSURE: 386 -4225.77 -77.3198 -27.0614 -90.2968 -4340.48 66.4229 -6.55348 66.4073 -4548.09 ENERGY: 386 282.5291 640.9347 1700.1858 25.0893 -230757.2806 16221.3898 42.0670 0.0000 0.0000 -211845.0849 0.0000 -211845.0849 -211845.0849 0.0000 14763.6840 -4371.4439 609237.9502 14763.6840 -4371.4439 LINE MINIMIZER BRACKET: DX 0.000151357 4.3534e-05 DU -4.62531 0.426849 DUDX -65669.4 -2421.33 15820 PRESSURE: 387 14603.4 -42.9389 97.9701 -77.6872 14869.3 -86.5089 75.3378 -93.9846 14810.9 GPRESSURE: 387 -4226.55 -75.517 -27.2933 -88.91 -4341.77 66.3699 -6.93813 66.8492 -4547.14 ENERGY: 387 274.6416 639.8517 1700.0364 24.7899 -230739.6656 16212.7217 42.0346 0.0000 0.0000 -211845.5898 0.0000 -211845.5898 -211845.5898 0.0000 14761.1977 -4371.8224 609237.9502 14761.1977 -4371.8224 LINE MINIMIZER BRACKET: DX 4.3534e-06 3.91806e-05 DU -0.0780107 0.504859 DUDX -2421.33 -598.288 15820 PRESSURE: 388 14603.7 -43.0461 98.0016 -77.7954 14869.7 -86.5322 75.3673 -94.0044 14811.1 GPRESSURE: 388 -4226.46 -75.6946 -27.2667 -89.0445 -4341.62 66.3727 -6.9009 66.8033 -4547.23 ENERGY: 388 275.4115 639.9538 1700.0511 24.8192 -230741.3652 16213.5856 42.0378 0.0000 0.0000 -211845.5062 0.0000 -211845.5062 -211845.5062 0.0000 14761.4590 -4371.7723 609237.9502 14761.4590 -4371.7723 LINE MINIMIZER BRACKET: DX 4.3534e-06 3.91806e-06 DU -0.0780107 0.0835387 DUDX -2421.33 -598.288 1043.68 PRESSURE: 389 14603.4 -42.9468 97.9666 -77.6964 14869.3 -86.5084 75.3348 -93.9826 14810.9 GPRESSURE: 389 -4226.54 -75.5318 -27.2959 -88.9205 -4341.74 66.3737 -6.94148 66.847 -4547.14 ENERGY: 389 274.7184 639.8618 1700.0378 24.7928 -230739.7927 16212.8072 42.0349 0.0000 0.0000 -211845.5397 0.0000 -211845.5397 -211845.5397 0.0000 14761.2307 -4371.8105 609237.9502 14761.2307 -4371.8105 LINE MINIMIZER BRACKET: DX 4.3534e-06 3.91806e-07 DU -0.0780107 0.0500948 DUDX -2421.33 -598.288 -434.192 PRESSURE: 390 14603.4 -42.9386 97.9701 -77.687 14869.3 -86.5087 75.3379 -93.9842 14810.9 GPRESSURE: 390 -4226.55 -75.5167 -27.2933 -88.9099 -4341.78 66.3701 -6.93805 66.8496 -4547.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 274.6416 639.8517 1700.0364 24.7899 -230739.6652 16212.7217 42.0346 0.0000 0.0000 -211845.5894 0.0000 -211845.5894 -211845.5894 0.0000 14761.1976 -4371.8225 609237.9502 14761.1976 -4371.8225 LINE MINIMIZER REDUCING GRADIENT FROM 632091 TO 632.091 PRESSURE: 391 14656.3 -25.33 102.122 -60.0288 14930.3 -72.3288 79.0347 -79.7585 14876.1 GPRESSURE: 391 -4198.02 -58.6752 -24.722 -74.803 -4297.94 75.5574 -3.4074 80.98 -4501.61 ENERGY: 391 206.6537 622.5959 1700.4854 23.8656 -230982.4613 16305.9711 42.3843 0.0000 0.0000 -212080.5054 0.0000 -212080.5054 -212080.5054 0.0000 14820.9022 -4332.5230 609237.9502 14820.9022 -4332.5230 PRESSURE: 392 14707.9 -9.52665 105.85 -44.1734 14986.8 -61.2538 82.3116 -68.6403 14940.7 GPRESSURE: 392 -4172.13 -42.6172 -21.2084 -61.3305 -4258.71 83.9531 0.932043 93.1493 -4458.08 ENERGY: 392 196.9835 627.4031 1701.0601 24.2778 -231219.5679 16407.3725 42.7991 0.0000 0.0000 -212219.6718 0.0000 -212219.6718 -212219.6718 0.0000 14878.4704 -4296.3044 609237.9502 14878.4704 -4296.3044 PRESSURE: 393 14757.8 4.46428 109.191 -30.1317 15039.3 -53.1289 85.2005 -60.4652 15004.6 GPRESSURE: 393 -4148.93 -28.0327 -16.6353 -48.9953 -4223.5 91.4512 6.11899 103.272 -4416.72 ENERGY: 393 246.0527 652.5097 1701.7117 25.5173 -231450.9142 16516.9361 43.2788 0.0000 0.0000 -212264.9080 0.0000 -212264.9080 -212264.9080 0.0000 14933.8881 -4263.0525 609237.9502 14933.8881 -4263.0525 PRESSURE: 394 14805.7 16.3363 112.327 -18.209 15088.7 -47.7381 87.8897 -55.0219 15067.7 GPRESSURE: 394 -4128.1 -15.9679 -11.2204 -38.1866 -4191.18 98.2693 12.1594 111.19 -4377.33 ENERGY: 394 353.9184 696.1727 1702.4066 27.2692 -231676.3414 16635.1407 43.8231 0.0000 0.0000 -212217.6107 0.0000 -212217.6107 -212217.6107 0.0000 14987.3937 -4232.2048 609237.9502 14987.3937 -4232.2048 LINE MINIMIZER BRACKET: DX 0.000448355 0.000448355 DU -45.2362 47.2973 DUDX -206406 -1822.75 196227 PRESSURE: 395 14762.5 5.7836 109.525 -28.8068 15044.4 -52.4504 85.4921 -59.7836 15010.9 GPRESSURE: 395 -4146.75 -26.6536 -16.1143 -47.8511 -4220.18 92.1454 6.69771 104.166 -4412.65 ENERGY: 395 254.1463 655.7576 1701.7812 25.6734 -231473.7865 16528.3099 43.3304 0.0000 0.0000 -212264.7876 0.0000 -212264.7876 -212264.7876 0.0000 14939.2846 -4259.8601 609237.9502 14939.2846 -4259.8601 LINE MINIMIZER BRACKET: DX 0.000448355 4.48355e-05 DU -45.2362 0.120444 DUDX -206406 -1822.75 17881.2 PRESSURE: 396 14758.7 4.75413 109.265 -29.8407 15040.4 -52.9703 85.2683 -60.3044 15005.8 GPRESSURE: 396 -4148.48 -27.7253 -16.5296 -48.7731 -4222.82 91.586 6.23932 103.466 -4415.86 ENERGY: 396 247.6033 652.9011 1701.7272 25.5485 -231455.5703 16519.1993 43.2893 0.0000 0.0000 -212265.3016 0.0000 -212265.3016 -212265.3016 0.0000 14934.9604 -4262.3892 609237.9502 14934.9604 -4262.3892 LINE MINIMIZER BRACKET: DX 9.06211e-06 3.57734e-05 DU -0.393608 0.514052 DUDX -1822.75 1830.47 17881.2 PRESSURE: 397 14758.6 4.72491 109.248 -29.8696 15040.3 -52.9831 85.2533 -60.318 15005.7 GPRESSURE: 397 -4148.52 -27.7562 -16.551 -48.8016 -4222.89 91.5719 6.21578 103.447 -4415.93 ENERGY: 397 247.4425 652.8303 1701.7258 25.5454 -231455.0826 16518.9715 43.2883 0.0000 0.0000 -212265.2789 0.0000 -212265.2789 -212265.2789 0.0000 14934.8563 -4262.4465 609237.9502 14934.8563 -4262.4465 LINE MINIMIZER BRACKET: DX 9.06211e-07 3.57734e-05 DU -0.0227009 0.514052 DUDX 1423.28 1830.47 17881.2 PRESSURE: 398 14758.7 4.75426 109.266 -29.8408 15040.4 -52.9704 85.2683 -60.3044 15005.8 GPRESSURE: 398 -4148.48 -27.7252 -16.5294 -48.7732 -4222.82 91.5859 6.2393 103.466 -4415.86 ENERGY: 398 247.6033 652.9011 1701.7272 25.5485 -231455.5702 16519.1993 43.2893 0.0000 0.0000 -212265.3015 0.0000 -212265.3015 -212265.3015 0.0000 14934.9603 -4262.3893 609237.9502 14934.9603 -4262.3893 LINE MINIMIZER REDUCING GRADIENT FROM 554564 TO 554.564 PRESSURE: 399 14819.5 10.9313 118.127 -23.6113 15074.6 -57.8751 93.6723 -64.9465 15046.9 GPRESSURE: 399 -4107.14 -19.3674 -6.13084 -43.4668 -4214.79 83.4087 10.7691 93.507 -4399.08 ENERGY: 399 192.3990 638.5064 1699.8845 23.2819 -231678.9929 16615.7233 43.4967 0.0000 0.0000 -212465.7011 0.0000 -212465.7011 -212465.7011 0.0000 14980.3327 -4240.3333 609237.9502 14980.3327 -4240.3333 LDB: ============= START OF LOAD BALANCING ============== 6.56084 LDB: Largest compute 5788 load 0.018067 is 11.8% of average load 0.153467 LDB: Average compute 0.001488 is 1.0% of average load 0.153467 LDB: TIME 6.5644 LOAD: AVG 0.153467 MAX 0.215212 PROXIES: TOTAL 1091 MAXPE 12 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 6.56471 LOAD: AVG 0.153467 MAX 0.215212 PROXIES: TOTAL 1091 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 6.5648 LOAD: AVG 0.153467 MAX 0.215212 PROXIES: TOTAL 1091 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: ============== END OF LOAD BALANCING =============== 6.56662 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.571 PRESSURE: 400 14875.5 16.4913 124.405 -17.9983 15102.6 -68.2318 99.492 -75.0383 15081.8 GPRESSURE: 400 -4067.29 -11.2643 1.24556 -38.1066 -4213.25 72.7964 15.6617 81.2094 -4390.8 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00313808 s/step 0.0181602 days/ns 211.332 MB memory TIMING: 400 CPU: 1.42375, 0.00339279/step Wall: 1.42375, 0.00339279/step, 0.0015079 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 227.4521 644.3800 1698.4618 21.6532 -231896.6941 16718.6855 43.7672 0.0000 0.0000 -212542.2942 0.0000 -212542.2942 -212542.2942 0.0000 15019.9754 -4223.7806 609237.9502 15019.9754 -4223.7806 PRESSURE: 401 14926.3 21.4979 127.905 -12.9417 15124.7 -84.0118 102.536 -90.5517 15111 GPRESSURE: 401 -4034.43 -5.55522 8.69361 -33.7273 -4217.18 54.8477 17.2235 60.9657 -4386.28 ENERGY: 401 353.2505 670.3848 1697.5382 20.9220 -232108.6915 16828.3542 44.1004 0.0000 0.0000 -212494.1414 0.0000 -212494.1414 -212494.1414 0.0000 15054.0192 -4212.6293 609237.9502 15054.0192 -4212.6293 LINE MINIMIZER BRACKET: DX 0.000472207 0.000472207 DU -76.5931 48.1528 DUDX -294303 -31759.9 231977 PRESSURE: 402 14881.8 17.1164 124.977 -17.3673 15105.5 -69.8467 100.012 -76.6202 15085.6 GPRESSURE: 402 -4063.13 -10.4832 2.20652 -37.5596 -4213.44 70.8986 15.9496 79.0553 -4389.95 ENERGY: 402 237.6141 646.2881 1698.3242 21.5134 -231922.2047 16731.3381 43.8035 0.0000 0.0000 -212543.3233 0.0000 -212543.3233 -212543.3233 0.0000 15024.3088 -4222.1734 609237.9502 15024.3088 -4222.1734 LINE MINIMIZER BRACKET: DX 5.60713e-05 0.000416136 DU -1.02914 49.182 DUDX -31759.9 -624.827 231977 PRESSURE: 403 14886.5 17.5754 125.37 -16.904 15107.6 -71.0655 100.364 -77.8177 15088.3 GPRESSURE: 403 -4060.1 -9.93059 2.91156 -37.1465 -4213.62 69.4682 16.1283 77.4271 -4389.37 ENERGY: 403 246.0019 647.9835 1698.2261 21.4179 -231941.0472 16740.7989 43.8310 0.0000 0.0000 -212542.7879 0.0000 -212542.7879 -212542.7879 0.0000 15027.4707 -4221.0324 609237.9502 15027.4707 -4221.0324 LINE MINIMIZER BRACKET: DX 5.60713e-05 4.16136e-05 DU -1.02914 0.535487 DUDX -31759.9 -624.827 22600.2 PRESSURE: 404 14882.3 17.1723 125.02 -17.3123 15105.7 -69.9589 100.049 -76.7328 15085.8 GPRESSURE: 404 -4062.82 -10.4186 2.28103 -37.5104 -4213.46 70.7641 15.9695 78.9019 -4389.89 ENERGY: 404 238.4210 646.4497 1698.3142 21.5035 -231924.0636 16732.2774 43.8062 0.0000 0.0000 -212543.2916 0.0000 -212543.2916 -212543.2916 0.0000 15024.6275 -4222.0555 609237.9502 15024.6275 -4222.0555 LINE MINIMIZER BRACKET: DX 5.60713e-05 4.16136e-06 DU -1.02914 0.0317522 DUDX -31759.9 -624.827 1696.49 PRESSURE: 405 14881.9 17.1203 124.99 -17.3634 15105.5 -69.855 100.024 -76.6304 15085.6 GPRESSURE: 405 -4063.1 -10.4797 2.22584 -37.5543 -4213.43 70.8907 15.9595 79.0423 -4389.94 ENERGY: 405 237.6943 646.3034 1698.3232 21.5124 -231922.3569 16731.4328 43.8038 0.0000 0.0000 -212543.2871 0.0000 -212543.2871 -212543.2871 0.0000 15024.3487 -4222.1538 609237.9502 15024.3487 -4222.1538 LINE MINIMIZER BRACKET: DX 5.60713e-05 4.16136e-07 DU -1.02914 0.0362458 DUDX -31759.9 -624.827 -393.378 PRESSURE: 406 14881.8 17.1168 124.977 -17.3672 15105.5 -69.8467 100.012 -76.6204 15085.6 GPRESSURE: 406 -4063.13 -10.4827 2.20663 -37.5597 -4213.44 70.8988 15.9496 79.0552 -4389.95 ENERGY: 406 237.6139 646.2872 1698.3242 21.5134 -231922.2061 16731.3381 43.8035 0.0000 0.0000 -212543.3259 0.0000 -212543.3259 -212543.3259 0.0000 15024.3091 -4222.1732 609237.9502 15024.3091 -4222.1732 LINE MINIMIZER REDUCING GRADIENT FROM 426319 TO 426.319 PRESSURE: 407 14927.8 7.15276 123.588 -27.2241 15171.6 -64.3317 98.1864 -70.8045 15142.2 GPRESSURE: 407 -4035.49 -23.1773 -0.390001 -53.571 -4158.72 69.7627 7.05715 78.2028 -4342.71 ENERGY: 407 190.9633 631.7446 1696.0007 19.1847 -232153.1619 16824.3968 44.1095 0.0000 0.0000 -212746.7623 0.0000 -212746.7623 -212746.7623 0.0000 15080.5633 -4178.9710 609237.9502 15080.5633 -4178.9710 PRESSURE: 408 14965.4 -2.25772 120.976 -36.5243 15233.1 -64.2927 95.1393 -70.4601 15194.7 GPRESSURE: 408 -4017.73 -35.8774 -3.21944 -68.703 -4109.16 64.07 -1.84306 72.7032 -4299.49 ENERGY: 408 226.8769 642.3029 1695.9010 21.5230 -232377.6884 16924.6779 44.4967 0.0000 0.0000 -212821.9101 0.0000 -212821.9101 -212821.9101 0.0000 15131.0665 -4142.1279 609237.9502 15131.0665 -4142.1279 PRESSURE: 409 14995 -11.3647 117.311 -45.5235 15288.8 -69.6943 91.038 -75.5565 15243.1 GPRESSURE: 409 -4008.67 -47.9163 -5.618 -82.5908 -4066.63 54.1572 -10.2022 62.9785 -4261.18 ENERGY: 409 347.8705 676.3627 1697.4688 27.4939 -232595.7878 17032.0053 44.9652 0.0000 0.0000 -212769.6216 0.0000 -212769.6216 -212769.6216 0.0000 15175.6125 -4112.1592 609237.9502 15175.6125 -4112.1592 LINE MINIMIZER BRACKET: DX 0.000627161 0.000627161 DU -75.1477 52.2885 DUDX -222898 -17860.4 186002 PRESSURE: 410 14968.7 -3.19943 120.651 -37.455 15239 -64.585 94.77 -70.7224 15199.8 GPRESSURE: 410 -4016.45 -37.1692 -3.47594 -70.1101 -4104.5 63.3359 -2.6318 71.9546 -4295.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 235.1067 644.6106 1695.9929 21.9729 -232399.8311 16935.1655 44.5399 0.0000 0.0000 -212822.4426 0.0000 -212822.4426 -212822.4426 0.0000 15135.8266 -4138.8050 609237.9502 15135.8266 -4138.8050 LINE MINIMIZER BRACKET: DX 6.27161e-05 0.000564444 DU -0.53254 52.821 DUDX -17860.4 2367.29 186002 PRESSURE: 411 14968.4 -3.08611 120.69 -37.3435 15238.3 -64.5424 94.8134 -70.6819 15199.3 GPRESSURE: 411 -4016.58 -37.0173 -3.44333 -69.9397 -4104.99 63.4332 -2.53453 72.0479 -4295.89 ENERGY: 411 234.1681 644.3408 1695.9819 21.9221 -232397.3966 16934.0340 44.5351 0.0000 0.0000 -212822.4146 0.0000 -212822.4146 -212822.4146 0.0000 15135.3251 -4139.1523 609237.9502 15135.3251 -4139.1523 LINE MINIMIZER BRACKET: DX 6.83641e-06 0.000564444 DU -0.0279813 52.821 DUDX 134.969 2367.29 186002 PRESSURE: 412 14968.7 -3.19949 120.651 -37.4551 15239 -64.5851 94.7701 -70.7221 15199.8 GPRESSURE: 412 -4016.45 -37.1693 -3.47581 -70.1102 -4104.5 63.3358 -2.63173 71.9549 -4295.46 ENERGY: 412 235.1067 644.6106 1695.9929 21.9729 -232399.8306 16935.1655 44.5399 0.0000 0.0000 -212822.4420 0.0000 -212822.4420 -212822.4420 0.0000 15135.8265 -4138.8051 609237.9502 15135.8265 -4138.8051 LINE MINIMIZER REDUCING GRADIENT FROM 429643 TO 429.643 PRESSURE: 413 15019.3 3.03325 120.129 -31.0213 15266.9 -71.9898 94.0207 -78.1341 15233.2 GPRESSURE: 413 -3989.92 -27.1785 -2.72397 -66.8878 -4102.34 53.1046 -7.53756 61.9496 -4281.13 ENERGY: 413 189.6812 623.2616 1696.2645 22.5880 -232654.7017 17037.3966 45.0319 0.0000 0.0000 -213040.4780 0.0000 -213040.4780 -213040.4780 0.0000 15173.1569 -4124.4617 609237.9502 15173.1569 -4124.4617 PRESSURE: 414 15065.6 9.46487 119.236 -24.3862 15290.3 -84.9494 92.8968 -91.0974 15260.9 GPRESSURE: 414 -3968.01 -17.139 -0.869885 -62.7949 -4105.04 40.0192 -10.9027 48.6501 -4276.31 ENERGY: 414 236.8547 625.7008 1697.6004 24.1711 -232901.3943 17148.1201 45.6053 0.0000 0.0000 -213123.3418 0.0000 -213123.3418 -213123.3418 0.0000 15205.5884 -4116.4577 609237.9502 15205.5884 -4116.4577 PRESSURE: 415 15108.2 16.4106 118.472 -17.2388 15308.2 -103.235 91.9055 -109.385 15283 GPRESSURE: 415 -3949.78 -6.30341 2.05811 -57.6964 -4113.27 23.1815 -12.9466 31.57 -4279.83 ENERGY: 415 375.2310 652.2421 1699.8591 26.6275 -233139.8856 17267.2810 46.2602 0.0000 0.0000 -213072.3846 0.0000 -213072.3846 -213072.3846 0.0000 15233.1335 -4114.2941 609237.9502 15233.1335 -4114.2941 LINE MINIMIZER BRACKET: DX 0.000665328 0.000665328 DU -82.8639 50.9572 DUDX -225166 -24617.1 169223 PRESSURE: 416 15070.9 10.2585 119.175 -23.5678 15292.8 -86.8366 92.8099 -92.9835 15263.9 GPRESSURE: 416 -3965.58 -15.932 -0.640277 -62.1544 -4105.66 38.1777 -11.2093 46.7722 -4276.19 ENERGY: 416 248.7184 627.6617 1697.8187 24.4242 -232930.8785 17162.2211 45.6806 0.0000 0.0000 -213124.3538 0.0000 -213124.3538 -213124.3538 0.0000 15209.2191 -4115.8101 609237.9502 15209.2191 -4115.8101 LINE MINIMIZER BRACKET: DX 8.09159e-05 0.000584412 DU -1.01201 51.9692 DUDX -24617.1 -994.886 169223 PRESSURE: 417 15074.8 10.846 119.093 -22.9623 15294.6 -88.2828 92.7088 -94.4297 15266 GPRESSURE: 417 -3963.88 -15.0157 -0.411878 -61.7486 -4106.21 36.8297 -11.4305 45.3987 -4276.28 ENERGY: 417 258.2155 629.2640 1697.9921 24.6153 -232952.0347 17172.4266 45.7358 0.0000 0.0000 -213123.7854 0.0000 -213123.7854 -213123.7854 0.0000 15211.7823 -4115.4567 609237.9502 15211.7823 -4115.4567 LINE MINIMIZER BRACKET: DX 8.09159e-05 5.84412e-05 DU -1.01201 0.568407 DUDX -24617.1 -994.886 16268.9 PRESSURE: 418 15071.3 10.3171 119.16 -23.5075 15293 -86.9823 92.7928 -93.127 15264.1 GPRESSURE: 418 -3965.4 -15.843 -0.625997 -62.1148 -4105.7 38.0415 -11.2418 46.6346 -4276.19 ENERGY: 418 249.6356 627.8137 1697.8356 24.4430 -232932.9573 17163.2431 45.6861 0.0000 0.0000 -213124.3001 0.0000 -213124.3001 -213124.3001 0.0000 15209.4856 -4115.7636 609237.9502 15209.4856 -4115.7636 LINE MINIMIZER BRACKET: DX 8.09159e-05 5.84412e-06 DU -1.01201 0.0537458 DUDX -24617.1 -994.886 731.477 PRESSURE: 419 15071 10.2642 119.172 -23.5618 15292.8 -86.8527 92.806 -93.0003 15263.9 GPRESSURE: 419 -3965.56 -15.9258 -0.644059 -62.151 -4105.66 38.1621 -11.2153 46.7551 -4276.19 ENERGY: 419 248.8090 627.6770 1697.8203 24.4261 -232931.0611 17162.3251 45.6812 0.0000 0.0000 -213124.3224 0.0000 -213124.3224 -213124.3224 0.0000 15209.2511 -4115.8006 609237.9502 15209.2511 -4115.8006 LINE MINIMIZER BRACKET: DX 8.09159e-05 5.84412e-07 DU -1.01201 0.0314225 DUDX -24617.1 -994.886 -824.905 PRESSURE: 420 15070.9 10.259 119.175 -23.5673 15292.8 -86.8366 92.8107 -92.9837 15263.9 GPRESSURE: 420 -3962.72 -20.2017 -0.980657 -66.3125 -4102.21 42.6988 -11.8014 48.8308 -4272.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 248.7175 627.6619 1697.8186 24.4242 -232930.8721 17162.2215 45.6806 0.0000 0.0000 -213124.3477 0.0000 -213124.3477 -213124.3477 0.0000 15209.2196 -4112.5380 609237.9502 15209.2196 -4112.5380 LINE MINIMIZER REDUCING GRADIENT FROM 535425 TO 535.425 PRESSURE: 421 15129 1.50809 126.846 -32.0898 15356 -60.2055 100.625 -66.6528 15321.9 GPRESSURE: 421 -3927.09 -20.9874 6.84433 -78.275 -4059.34 73.3685 -5.13049 77.8066 -4233.01 ENERGY: 421 198.3713 605.3273 1698.7473 20.7864 -233203.9275 17276.0401 46.0456 0.0000 0.0000 -213358.6094 0.0000 -213358.6094 -213358.6094 0.0000 15268.9747 -4073.1469 609237.9502 15268.9747 -4073.1469 PRESSURE: 422 15184.7 -8.39333 135.807 -41.7606 15411.6 -35.6561 109.729 -42.4024 15374.4 GPRESSURE: 422 -3893.85 -23.8267 16.8436 -92.5888 -4023.9 100.847 3.22879 104.116 -4198.44 ENERGY: 422 236.7996 616.8537 1700.8286 19.8692 -233467.6719 17399.5602 46.5504 0.0000 0.0000 -213447.2101 0.0000 -213447.2101 -213447.2101 0.0000 15323.5749 -4038.7280 609237.9502 15323.5749 -4038.7280 PRESSURE: 423 15238.1 -18.9538 145.944 -52.0921 15459.6 -13.6643 120.004 -20.6973 15421.4 GPRESSURE: 423 -3863.4 -28.3209 28.9846 -109.171 -3995.16 124.536 12.942 127.221 -4168.88 ENERGY: 423 365.8091 659.4467 1703.8785 21.9183 -233721.7108 17532.8275 47.1944 0.0000 0.0000 -213390.6363 0.0000 -213390.6363 -213390.6363 0.0000 15373.0323 -4009.1475 609237.9502 15373.0323 -4009.1475 LINE MINIMIZER BRACKET: DX 0.000573465 0.000573465 DU -88.6008 56.5738 DUDX -281847 -30509.1 216519 PRESSURE: 424 15191.1 -9.60272 136.967 -42.9445 15417.6 -32.9124 110.905 -39.6892 15380.2 GPRESSURE: 424 -3890.09 -24.3087 18.1819 -94.3773 -4020.14 103.827 4.30154 107.009 -4194.66 ENERGY: 424 247.2250 620.0310 1701.1414 19.9535 -233498.1350 17414.7621 46.6192 0.0000 0.0000 -213448.4029 0.0000 -213448.4029 -213448.4029 0.0000 15329.6577 -4034.9635 609237.9502 15329.6577 -4034.9635 LINE MINIMIZER BRACKET: DX 6.77287e-05 0.000505736 DU -1.19274 57.7666 DUDX -30509.1 -1528.72 216519 PRESSURE: 425 15195.9 -10.53 137.816 -43.8499 15422.1 -30.9025 111.766 -37.7059 15384.5 GPRESSURE: 425 -3887.33 -24.6732 19.1714 -95.7891 -4017.41 106.027 5.11375 109.135 -4191.92 ENERGY: 425 255.8826 622.8924 1701.3870 20.0436 -233520.8657 17426.2156 46.6718 0.0000 0.0000 -213447.7727 0.0000 -213447.7727 -213447.7727 0.0000 15334.1695 -4032.2184 609237.9502 15334.1695 -4032.2184 LINE MINIMIZER BRACKET: DX 6.77287e-05 5.05736e-05 DU -1.19274 0.630188 DUDX -30509.1 -1528.72 20420.9 PRESSURE: 426 15191.5 -9.69473 137.044 -43.0343 15418.1 -32.7182 110.983 -39.4976 15380.7 GPRESSURE: 426 -3889.83 -24.3436 18.268 -94.5172 -4019.87 104.041 4.37564 107.216 -4194.39 ENERGY: 426 248.0585 620.3043 1701.1656 19.9615 -233500.4497 17415.9013 46.6244 0.0000 0.0000 -213448.4341 0.0000 -213448.4341 -213448.4341 0.0000 15330.1001 -4034.6981 609237.9502 15330.1001 -4034.6981 LINE MINIMIZER BRACKET: DX 5.05736e-06 4.55162e-05 DU -0.0312303 0.661418 DUDX -1528.72 664.699 20420.9 PRESSURE: 427 15191.5 -9.68322 137.037 -43.0233 15418 -32.7365 110.975 -39.5162 15380.6 GPRESSURE: 427 -3889.87 -24.3363 18.2605 -94.5019 -4019.9 104.023 4.37097 107.192 -4194.42 ENERGY: 427 247.9748 620.2766 1701.1632 19.9607 -233500.2442 17415.7810 46.6239 0.0000 0.0000 -213448.4640 0.0000 -213448.4640 -213448.4640 0.0000 15330.0507 -4034.7300 609237.9502 15330.0507 -4034.7300 LINE MINIMIZER BRACKET: DX 4.55162e-06 5.05736e-07 DU -0.061153 0.0299227 DUDX -1528.72 444.738 664.699 LINE MINIMIZER REDUCING GRADIENT FROM 457035 TO 457.035 PRESSURE: 428 15272.8 -4.28988 128.409 -37.4042 15477 -51.6696 102.656 -58.6734 15427.7 GPRESSURE: 428 -3831.3 -21.8414 7.31056 -96.2951 -3980.87 80.7154 -6.34053 81.0921 -4167.79 ENERGY: 428 195.4420 611.9981 1700.7231 20.5321 -233734.5178 17517.8704 46.9353 0.0000 0.0000 -213641.0168 0.0000 -213641.0168 -213641.0168 0.0000 15392.5269 -3993.3207 609237.9502 15392.5269 -3993.3207 PRESSURE: 429 15347.8 1.72635 120.87 -31.1639 15528.1 -74.7288 95.4211 -81.9525 15468.6 GPRESSURE: 429 -3778.7 -18.6517 -1.26853 -97.1886 -3949.74 53.695 -15.0072 51.3522 -4147.61 ENERGY: 429 240.3035 624.3996 1701.3519 22.5100 -233962.0572 17626.4662 47.3524 0.0000 0.0000 -213699.6736 0.0000 -213699.6736 -213699.6736 0.0000 15448.1404 -3958.6845 609237.9502 15448.1404 -3958.6845 PRESSURE: 430 15416.6 8.26276 114.649 -24.4031 15571.5 -101.731 89.5008 -109.173 15503.3 GPRESSURE: 430 -3731.65 -14.4475 -7.35867 -96.8434 -3926.02 23.3205 -21.542 18.2741 -4133.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 380.2878 657.9860 1703.0917 25.7001 -234182.7818 17741.8363 47.8748 0.0000 0.0000 -213626.0050 0.0000 -213626.0050 -213626.0050 0.0000 15497.1169 -3930.4748 609237.9502 15497.1169 -3930.4748 LINE MINIMIZER BRACKET: DX 0.000568784 0.000568784 DU -58.6569 73.6687 DUDX -220766 13186.8 243677 PRESSURE: 431 15340.6 1.07947 121.588 -31.8336 15523.3 -72.2579 96.1069 -79.4605 15464.7 GPRESSURE: 431 -3783.71 -19.0127 -0.495005 -97.1472 -3952.51 56.5405 -14.2449 54.4765 -4149.35 ENERGY: 431 231.4774 622.1474 1701.2347 22.2542 -233939.6179 17615.3048 47.3058 0.0000 0.0000 -213699.8936 0.0000 -213699.8936 -213699.8936 0.0000 15442.8712 -3961.8531 609237.9502 15442.8712 -3961.8531 LINE MINIMIZER BRACKET: DX 0.000511906 5.68784e-05 DU -58.8769 0.21999 DUDX -220766 -10160.3 13186.8 PRESSURE: 432 15343.2 1.30886 121.323 -31.5956 15525 -73.1507 95.8531 -80.3605 15466.1 GPRESSURE: 432 -3781.9 -18.8858 -0.780294 -97.1606 -3951.5 55.5127 -14.5387 53.3489 -4148.72 ENERGY: 432 234.5581 622.9126 1701.2747 22.3452 -233947.7843 17619.3292 47.3225 0.0000 0.0000 -213700.0419 0.0000 -213700.0419 -213700.0419 0.0000 15444.7743 -3960.7076 609237.9502 15444.7743 -3960.7076 LINE MINIMIZER BRACKET: DX 2.05981e-05 3.62803e-05 DU -0.148295 0.368285 DUDX -10160.3 -1727.99 13186.8 PRESSURE: 433 15343.6 1.35042 121.272 -31.5533 15525.3 -73.3044 95.8025 -80.5167 15466.4 GPRESSURE: 433 -3781.57 -18.8624 -0.833432 -97.1596 -3951.33 55.3342 -14.5913 53.1548 -4148.6 ENERGY: 433 235.1137 623.0503 1701.2819 22.3614 -233949.2097 17620.0470 47.3255 0.0000 0.0000 -213700.0300 0.0000 -213700.0300 -213700.0300 0.0000 15445.1141 -3960.5013 609237.9502 15445.1141 -3960.5013 LINE MINIMIZER BRACKET: DX 2.05981e-05 3.62803e-06 DU -0.148295 0.011895 DUDX -10160.3 -1727.99 -243.309 PRESSURE: 434 15343.2 1.30862 121.323 -31.5956 15525 -73.1506 95.8531 -80.3607 15466.1 GPRESSURE: 434 -3781.9 -18.886 -0.780296 -97.1606 -3951.5 55.5128 -14.5387 53.3487 -4148.72 ENERGY: 434 234.5581 622.9126 1701.2747 22.3452 -233947.7843 17619.3292 47.3225 0.0000 0.0000 -213700.0420 0.0000 -213700.0420 -213700.0420 0.0000 15444.7745 -3960.7074 609237.9502 15444.7745 -3960.7074 LINE MINIMIZER REDUCING GRADIENT FROM 352338 TO 352.338 PRESSURE: 435 15373.3 6.68087 121.044 -25.9742 15559.5 -58.2862 95.981 -65.6441 15526.2 GPRESSURE: 435 -3774.43 -12.428 3.86336 -93.1557 -3933.44 73.5988 -13.0741 69.5249 -4113.04 ENERGY: 435 188.0435 609.2860 1698.6457 21.7178 -234187.2787 17716.8301 47.7636 0.0000 0.0000 -213904.9919 0.0000 -213904.9919 -213904.9919 0.0000 15486.3360 -3940.3021 609237.9502 15486.3360 -3940.3021 PRESSURE: 436 15402.5 12.2721 120.584 -20.1332 15588.1 -46.9334 95.9263 -54.4367 15582 GPRESSURE: 436 -3767.28 -6.08908 9.18042 -89.285 -3920.85 88.7905 -11.1094 82.6102 -4082.61 ENERGY: 436 204.4498 621.5542 1696.9829 23.4518 -234419.8869 17821.0783 48.3031 0.0000 0.0000 -214004.0668 0.0000 -214004.0668 -214004.0668 0.0000 15524.1866 -3923.5800 609237.9502 15524.1866 -3923.5800 PRESSURE: 437 15431.1 18.0358 119.684 -14.1182 15610.8 -39.3269 95.4295 -46.9724 15633.3 GPRESSURE: 437 -3760.4 0.208465 14.6289 -85.4595 -3913.85 100.858 -9.12371 92.4849 -4056.79 ENERGY: 437 284.5871 659.5453 1696.4276 28.9873 -234645.7073 17932.3850 48.9406 0.0000 0.0000 -213994.8344 0.0000 -213994.8344 -213994.8344 0.0000 15558.3883 -3910.3473 609237.9502 15558.3883 -3910.3473 LINE MINIMIZER BRACKET: DX 0.000729255 0.000729255 DU -99.0748 9.23236 DUDX -208889 -62661.8 86703.8 PRESSURE: 438 15414.4 14.6573 120.295 -17.6434 15598.2 -43.3028 95.804 -50.8662 15603.8 GPRESSURE: 438 -3764.41 -3.45105 11.447 -87.6798 -3917.26 94.1922 -10.2603 87.0986 -4071.31 ENERGY: 438 229.9990 634.2610 1696.6074 25.1692 -234514.7009 17866.5041 48.5563 0.0000 0.0000 -214013.6039 0.0000 -214013.6039 -214013.6039 0.0000 15538.8372 -3917.6628 609237.9502 15538.8372 -3917.6628 LINE MINIMIZER BRACKET: DX 0.000303342 0.000425914 DU -9.5371 18.7695 DUDX -62661.8 -1082.36 86703.8 PRESSURE: 439 15416.1 14.9973 120.237 -17.2891 15599.6 -42.8435 95.7698 -50.414 15606.9 GPRESSURE: 439 -3764.03 -3.08175 11.7606 -87.4544 -3916.84 94.9114 -10.151 87.6915 -4069.79 ENERGY: 439 234.4726 636.3958 1696.5708 25.4705 -234527.9317 17872.9824 48.5933 0.0000 0.0000 -214013.4464 0.0000 -214013.4464 -214013.4464 0.0000 15540.8379 -3916.8887 609237.9502 15540.8379 -3916.8887 LINE MINIMIZER BRACKET: DX 0.000303342 4.25914e-05 DU -9.5371 0.15749 DUDX -62661.8 -1082.36 7629.54 PRESSURE: 440 15414.6 14.6962 120.282 -17.6018 15598.4 -43.2494 95.7949 -50.8143 15604.2 GPRESSURE: 440 -3765.28 -3.9611 12.6465 -85.8846 -3915.63 98.9776 -11.5058 87.9457 -4075.64 TIMING: 440 CPU: 1.5488, 0.00312645/step Wall: 1.5488, 0.00312645/step, 0.0013548 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 230.4945 634.4983 1696.6031 25.2025 -234516.1658 17867.2341 48.5605 0.0000 0.0000 -214013.5728 0.0000 -214013.5728 -214013.5728 0.0000 15539.0686 -3918.8499 609237.9502 15539.0686 -3918.8499 LINE MINIMIZER BRACKET: DX 0.000303342 4.82204e-06 DU -9.5371 0.0310946 DUDX -62661.8 -1082.36 -97.3548 PRESSURE: 441 15414.4 14.6586 120.295 -17.6432 15598.2 -43.3025 95.8034 -50.8666 15603.8 GPRESSURE: 441 -3765.32 -4.00513 12.6183 -85.9081 -3915.69 98.8945 -11.5151 87.8755 -4075.81 ENERGY: 441 229.9990 634.2610 1696.6074 25.1692 -234514.6980 17866.5043 48.5563 0.0000 0.0000 -214013.6008 0.0000 -214013.6008 -214013.6008 0.0000 15538.8380 -3918.9413 609237.9502 15538.8380 -3918.9413 LINE MINIMIZER REDUCING GRADIENT FROM 539112 TO 539.112 PRESSURE: 442 15473.9 25.8674 112.831 -6.11961 15651.4 -61.8347 88.5087 -69.6529 15655.6 GPRESSURE: 442 -3723.66 8.34802 10.8262 -79.965 -3880.43 79.8135 -22.247 65.5533 -4051.35 ENERGY: 442 179.6967 623.3699 1697.1718 20.8045 -234749.0351 17968.2254 48.8644 0.0000 0.0000 -214210.9025 0.0000 -214210.9025 -214210.9025 0.0000 15593.6004 -3885.1480 609237.9502 15593.6004 -3885.1480 PRESSURE: 443 15533 35.3001 103.368 3.62804 15696.5 -85.9542 79.2101 -94.0252 15702.6 GPRESSURE: 443 -3681.92 19.46 7.57482 -75.3654 -3852.38 55.1892 -35.0109 37.7065 -4031.59 ENERGY: 443 207.2932 634.6846 1698.7076 20.3073 -234976.4174 18077.3048 49.2404 0.0000 0.0000 -214288.8794 0.0000 -214288.8794 -214288.8794 0.0000 15644.0197 -3855.2969 609237.9502 15644.0197 -3855.2969 PRESSURE: 444 15591.8 42.7678 92.0076 11.4108 15734.5 -115.357 68.0143 -123.682 15744.9 GPRESSURE: 444 -3639.73 29.1593 2.78684 -72.2302 -3831.19 24.9861 -49.8128 4.32661 -4015.81 ENERGY: 444 310.6961 669.5329 1701.4041 22.9724 -235196.7375 18194.2877 49.6842 0.0000 0.0000 -214248.1602 0.0000 -214248.1602 -214248.1602 0.0000 15690.4075 -3828.9098 609237.9502 15690.4075 -3828.9098 LINE MINIMIZER BRACKET: DX 0.000476994 0.000476994 DU -77.977 40.7192 DUDX -288932 -40175 206683 PRESSURE: 445 15542.4 36.6194 101.687 4.99786 15703.1 -90.2973 77.5548 -98.4088 15709.7 GPRESSURE: 445 -3675.19 21.0777 6.87997 -74.7436 -3848.55 50.7192 -37.2384 32.7147 -4028.76 ENERGY: 445 218.8134 638.4442 1699.0444 20.5367 -235012.1150 18095.4737 49.3068 0.0000 0.0000 -214290.4957 0.0000 -214290.4957 -214290.4957 0.0000 15651.7086 -3850.8339 609237.9502 15651.7086 -3850.8339 LINE MINIMIZER BRACKET: DX 7.63225e-05 0.000400672 DU -1.6163 42.3355 DUDX -40175 -734.3 206683 PRESSURE: 446 15547.3 37.2945 100.785 5.69972 15706.4 -92.633 76.6673 -100.767 15713.4 GPRESSURE: 446 -3671.66 21.9293 6.52531 -74.4493 -3846.6 48.3285 -38.4249 30.0576 -4027.33 ENERGY: 446 225.6280 640.7694 1699.2392 20.6886 -235030.7831 18105.0969 49.3424 0.0000 0.0000 -214290.0186 0.0000 -214290.0186 -214290.0186 0.0000 15655.7064 -3848.5309 609237.9502 15655.7064 -3848.5309 LINE MINIMIZER BRACKET: DX 7.63225e-05 4.00672e-05 DU -1.6163 0.477109 DUDX -40175 -734.3 20063 PRESSURE: 447 15542.9 36.7029 101.614 5.08419 15703.4 -90.5251 77.4846 -98.6379 15710 GPRESSURE: 447 -3674.84 21.1784 6.86133 -74.6992 -3848.35 50.4872 -37.3401 32.4536 -4028.61 ENERGY: 447 219.4710 638.6678 1699.0635 20.5509 -235013.9977 18096.4343 49.3104 0.0000 0.0000 -214290.4998 0.0000 -214290.4998 -214290.4998 0.0000 15652.1090 -3850.6028 609237.9502 15652.1090 -3850.6028 LINE MINIMIZER BRACKET: DX 4.00672e-06 3.60605e-05 DU -0.00409293 0.481202 DUDX -734.3 1344.63 20063 PRESSURE: 448 15542.7 36.6714 101.633 5.05348 15703.3 -90.4535 77.5029 -98.5663 15709.9 GPRESSURE: 448 -3674.95 21.141 6.86461 -74.7181 -3848.41 50.5612 -37.3152 32.5363 -4028.65 ENERGY: 448 219.2837 638.6036 1699.0580 20.5469 -235013.4628 18096.1615 49.3094 0.0000 0.0000 -214290.4998 0.0000 -214290.4998 -214290.4998 0.0000 15651.9953 -3850.6679 609237.9502 15651.9953 -3850.6679 LINE MINIMIZER BRACKET: DX 1.13846e-06 3.60605e-05 DU -2.0799e-05 0.481202 DUDX 753.267 1344.63 20063 PRESSURE: 449 15542.9 36.7031 101.614 5.0842 15703.4 -90.525 77.4845 -98.6378 15710 GPRESSURE: 449 -3674.84 21.1786 6.86152 -74.6991 -3848.35 50.4872 -37.3401 32.4537 -4028.61 ENERGY: 449 219.4710 638.6678 1699.0635 20.5509 -235013.9977 18096.4343 49.3104 0.0000 0.0000 -214290.4998 0.0000 -214290.4998 -214290.4998 0.0000 15652.1090 -3850.6027 609237.9502 15652.1090 -3850.6027 LINE MINIMIZER REDUCING GRADIENT FROM 374714 TO 374.714 PRESSURE: 450 15585.8 24.2914 92.7376 -7.01387 15763.9 -69.7009 68.5128 -77.9095 15761.8 GPRESSURE: 450 -3648.33 8.31459 0.672926 -91.3172 -3801.92 75.6869 -47.8507 54.8946 -3994.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 184.4402 630.5833 1700.3828 19.8748 -235232.2576 18187.1283 49.4682 0.0000 0.0000 -214460.3800 0.0000 -214460.3800 -214460.3800 0.0000 15703.8230 -3814.8827 609237.9502 15703.8230 -3814.8827 PRESSURE: 451 15627.1 11.5406 82.4218 -19.4528 15816.8 -54.421 58.101 -62.7219 15807.3 GPRESSURE: 451 -3623.45 -4.6811 -6.61219 -108.183 -3763.01 95.2226 -59.6866 71.8526 -3965.66 ENERGY: 451 235.8216 640.0716 1702.1366 20.1356 -235444.3347 18284.1869 49.6898 0.0000 0.0000 -214512.2925 0.0000 -214512.2925 -214512.2925 0.0000 15750.3870 -3784.0393 609237.9502 15750.3870 -3784.0393 PRESSURE: 452 15666.8 -1.51325 70.6044 -32.1958 15862.3 -44.819 46.1883 -53.2122 15846.6 GPRESSURE: 452 -3600 -17.7698 -15.0656 -125.213 -3731.6 108.899 -72.8973 83.1345 -3942.33 ENERGY: 452 374.4530 666.3879 1704.3145 21.3400 -235649.9840 18387.7800 49.9752 0.0000 0.0000 -214445.7334 0.0000 -214445.7334 -214445.7334 0.0000 15791.8890 -3757.9748 609237.9502 15791.8890 -3757.9748 LINE MINIMIZER BRACKET: DX 0.000610497 0.000610497 DU -51.9125 66.5591 DUDX -181655 12180.7 206549 PRESSURE: 453 15623.1 12.8208 83.536 -18.2038 15811.8 -55.6941 59.225 -63.9874 15803 GPRESSURE: 453 -3625.86 -3.39274 -5.83022 -106.485 -3766.56 93.5315 -58.4289 70.3993 -3968.27 ENERGY: 453 226.7673 638.2467 1701.9380 20.0673 -235423.3980 18274.1867 49.6648 0.0000 0.0000 -214512.5272 0.0000 -214512.5272 -214512.5272 0.0000 15745.9624 -3786.8987 609237.9502 15745.9624 -3786.8987 LINE MINIMIZER BRACKET: DX 0.000549447 6.10497e-05 DU -52.1473 0.234738 DUDX -181655 -7298.17 12180.7 PRESSURE: 454 15624.4 12.3983 83.1781 -18.6162 15813.4 -55.2719 58.8638 -63.5663 15804.4 GPRESSURE: 454 -3625.06 -3.81867 -6.08079 -107.039 -3765.39 94.0893 -58.8373 70.8752 -3967.4 ENERGY: 454 229.6358 638.7904 1702.0013 20.0886 -235430.2364 18277.4553 49.6729 0.0000 0.0000 -214512.5920 0.0000 -214512.5920 -214512.5920 0.0000 15747.4214 -3785.9496 609237.9502 15747.4214 -3785.9496 LINE MINIMIZER BRACKET: DX 1.99921e-05 4.10576e-05 DU -0.0648134 0.299551 DUDX -7298.17 -940.986 12180.7 PRESSURE: 455 15624.7 12.3089 83.1063 -18.7035 15813.8 -55.1837 58.7913 -63.4794 15804.7 GPRESSURE: 455 -3624.9 -3.90819 -6.12959 -107.156 -3765.15 94.2057 -58.9166 70.9783 -3967.22 ENERGY: 455 230.2365 638.9044 1702.0144 20.0931 -235431.6347 18278.1206 49.6746 0.0000 0.0000 -214512.5911 0.0000 -214512.5911 -214512.5911 0.0000 15747.7212 -3785.7552 609237.9502 15747.7212 -3785.7552 LINE MINIMIZER BRACKET: DX 1.99921e-05 4.10576e-06 DU -0.0648134 0.000964569 DUDX -7298.17 -940.986 364.469 LINE MINIMIZER REDUCING GRADIENT FROM 411042 TO 411.042 PRESSURE: 456 15676.3 14.0804 90.44 -16.4171 15866.2 -62.3014 65.8337 -70.5935 15849.1 GPRESSURE: 456 -3595.77 -7.93949 0.0417231 -105.246 -3746.84 83.1698 -54.078 59.6389 -3947.24 ENERGY: 456 182.3119 619.9989 1701.5461 18.9411 -235744.2076 18409.0776 50.1280 0.0000 0.0000 -214762.2040 0.0000 -214762.2040 -214762.2040 0.0000 15797.2001 -3763.2847 609237.9502 15797.2001 -3763.2847 PRESSURE: 457 15728 17.5273 96.7217 -12.4557 15914.8 -74.9113 71.8246 -83.1999 15888.9 GPRESSURE: 457 -3565.44 -9.27486 6.10067 -100.487 -3731.95 67.2773 -49.3288 43.6738 -3932.18 ENERGY: 457 217.7419 631.8977 1701.7630 19.8770 -236043.1080 18552.0949 50.7134 0.0000 0.0000 -214869.0200 0.0000 -214869.0200 -214869.0200 0.0000 15843.8858 -3743.1886 609237.9502 15843.8858 -3743.1886 PRESSURE: 458 15780.3 22.6182 102.097 -6.85057 15959.9 -92.8465 76.9082 -101.132 15924.6 GPRESSURE: 458 -3533.75 -7.96381 11.9353 -92.9697 -3719.51 46.6314 -44.8599 23.18 -3921.53 ENERGY: 458 335.3831 675.0873 1702.6442 22.7368 -236327.8815 18707.9989 51.4309 0.0000 0.0000 -214832.6005 0.0000 -214832.6005 -214832.6005 0.0000 15888.2676 -3724.9310 609237.9502 15888.2676 -3724.9310 LINE MINIMIZER BRACKET: DX 0.000780552 0.000780552 DU -106.816 36.4196 DUDX -228354 -44511.6 139475 PRESSURE: 459 15740.7 18.6246 98.1374 -11.2343 15926.1 -78.7929 73.1697 -87.0819 15897.9 GPRESSURE: 459 -3557.84 -9.15645 7.56446 -98.9446 -3728.73 62.6671 -48.2109 39.1132 -3929.21 ENERGY: 459 238.9091 639.5547 1701.9166 20.3997 -236113.9155 18588.9214 50.8764 0.0000 0.0000 -214873.3374 0.0000 -214873.3374 -214873.3374 0.0000 15854.9084 -3738.5923 609237.9502 15854.9084 -3738.5923 LINE MINIMIZER BRACKET: DX 0.000190542 0.000590009 DU -4.31738 40.7369 DUDX -44511.6 207.696 139475 LINE MINIMIZER REDUCING GRADIENT FROM 454593 TO 454.593 PRESSURE: 460 15788 16.1312 94.8992 -13.3256 15981.3 -50.4985 69.7717 -59.1173 15956.7 GPRESSURE: 460 -3528.26 -15.1533 8.63279 -99.6237 -3693.79 92.9968 -44.9719 66.8531 -3892.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 201.7807 627.3935 1701.6494 20.1224 -236310.1389 18676.6540 51.1477 0.0000 0.0000 -215031.3912 0.0000 -215031.3912 -215031.3912 0.0000 15908.6704 -3704.7191 609237.9502 15908.6704 -3704.7191 PRESSURE: 461 15835.7 13.9333 91.2954 -15.1186 16029.6 -28.0671 66.0091 -37.0161 16009.4 GPRESSURE: 461 -3494.71 -19.1107 6.11754 -97.5148 -3659.52 121.042 -47.9755 90.0563 -3852.49 ENERGY: 461 238.8913 628.5129 1701.6272 20.1307 -236500.2566 18769.7991 51.4511 0.0000 0.0000 -215089.8443 0.0000 -215089.8443 -215089.8443 0.0000 15958.2240 -3668.9087 609237.9502 15958.2240 -3668.9087 PRESSURE: 462 15884 11.9834 87.3053 -16.6657 16071 -11.5666 61.8594 -20.8435 16055.9 GPRESSURE: 462 -3460.23 -22.6742 3.19718 -95.0375 -3631.19 143.57 -51.3709 107.857 -3819.16 ENERGY: 462 351.4119 641.8834 1701.8813 20.4446 -236684.0977 18868.4974 51.7867 0.0000 0.0000 -215048.1922 0.0000 -215048.1922 -215048.1922 0.0000 16003.6452 -3636.8573 609237.9502 16003.6452 -3636.8573 LINE MINIMIZER BRACKET: DX 0.000456998 0.000456998 DU -58.4531 41.6521 DUDX -236773 -17885.9 201734 PRESSURE: 463 15840.5 13.7307 90.9155 -15.2806 16034 -26.14 65.6134 -35.1217 16014.3 GPRESSURE: 463 -3491.31 -19.4825 5.84205 -97.303 -3656.43 123.537 -48.3058 92.0931 -3848.87 ENERGY: 463 246.7223 629.3015 1701.6399 20.1480 -236518.9305 18779.4092 51.4833 0.0000 0.0000 -215090.2263 0.0000 -215090.2263 -215090.2263 0.0000 15962.9448 -3665.5393 609237.9502 15962.9448 -3665.5393 LINE MINIMIZER BRACKET: DX 4.56998e-05 0.000411298 DU -0.382027 42.0341 DUDX -17885.9 3972.37 201734 PRESSURE: 464 15839.7 13.7692 90.9748 -15.2476 16033.3 -26.442 65.676 -35.417 16013.5 GPRESSURE: 464 -3491.86 -19.4121 5.88404 -97.3374 -3656.92 123.141 -48.2557 91.7722 -3849.46 ENERGY: 464 245.4083 629.1645 1701.6377 20.1450 -236515.9092 18777.8545 51.4781 0.0000 0.0000 -215090.2212 0.0000 -215090.2212 -215090.2212 0.0000 15962.1878 -3666.0774 609237.9502 15962.1878 -3666.0774 LINE MINIMIZER BRACKET: DX 7.36047e-06 0.000411298 DU -0.0051231 42.0341 DUDX 437.951 3972.37 201734 PRESSURE: 465 15840.5 13.7311 90.9155 -15.2805 16034 -26.1401 65.6134 -35.1214 16014.3 GPRESSURE: 465 -3491.32 -19.4821 5.84201 -97.303 -3656.43 123.537 -48.3058 92.0934 -3848.87 ENERGY: 465 246.7223 629.3015 1701.6399 20.1480 -236518.9309 18779.4092 51.4833 0.0000 0.0000 -215090.2268 0.0000 -215090.2268 -215090.2268 0.0000 15962.9448 -3665.5394 609237.9502 15962.9448 -3665.5394 LINE MINIMIZER REDUCING GRADIENT FROM 394036 TO 394.036 PRESSURE: 466 15919.7 -10.311 87.5124 -38.5319 16105.6 -39.8487 61.9436 -49.9082 16083.5 GPRESSURE: 466 -3439.91 -42.0837 5.42411 -116.357 -3606.13 108.928 -53.3675 70.5757 -3806.34 ENERGY: 466 201.6779 610.3750 1700.4700 19.3695 -236820.1780 18913.3980 51.7559 0.0000 0.0000 -215323.1317 0.0000 -215323.1317 -215323.1317 0.0000 16036.2900 -3617.4584 609237.9502 16036.2900 -3617.4584 PRESSURE: 467 15997.2 -35.596 82.0772 -63.0239 16171.3 -58.9712 56.2391 -70.109 16148.3 GPRESSURE: 467 -3389.31 -65.8926 3.9891 -136.288 -3559.96 89.1528 -59.2331 43.7272 -3767.43 ENERGY: 467 256.8077 623.2774 1700.8098 20.7207 -237106.0453 19061.2127 52.1935 0.0000 0.0000 -215391.0235 0.0000 -215391.0235 -215391.0235 0.0000 16105.5804 -3572.2323 609237.9502 16105.5804 -3572.2323 PRESSURE: 468 16073.4 -61.9915 74.8255 -88.6275 16231.6 -83.2181 48.7129 -95.4311 16209.4 GPRESSURE: 468 -3338.33 -90.7619 1.60203 -156.936 -3517.43 64.4246 -65.8189 11.7535 -3731.66 ENERGY: 468 411.2335 668.1118 1702.4154 24.0085 -237376.2192 19224.1261 52.7961 0.0000 0.0000 -215293.5278 0.0000 -215293.5278 -215293.5278 0.0000 16171.4803 -3529.1423 609237.9502 16171.4803 -3529.1423 LINE MINIMIZER BRACKET: DX 0.000799882 0.000799882 DU -67.8918 97.4957 DUDX -187737 19534.2 227162 PRESSURE: 469 15989.5 -32.9965 82.7408 -60.5039 16165 -56.8083 56.9306 -67.8364 16142 GPRESSURE: 469 -3394.38 -63.4619 4.16753 -134.308 -3564.42 91.3247 -58.5797 46.6717 -3771.17 ENERGY: 469 246.8143 620.4178 1700.7128 20.4958 -237078.2012 19045.7732 52.1423 0.0000 0.0000 -215391.8449 0.0000 -215391.8449 -215391.8449 0.0000 16098.8209 -3576.6550 609237.9502 16098.8209 -3576.6550 LINE MINIMIZER BRACKET: DX 0.000719894 7.99882e-05 DU -68.7132 0.821393 DUDX -187737 -1451.32 19534.2 PRESSURE: 470 15990.3 -33.2525 82.675 -60.7526 16165.6 -57.014 56.862 -68.0534 16142.6 GPRESSURE: 470 -3393.87 -63.7005 4.14428 -134.51 -3563.96 91.1092 -58.647 46.3893 -3770.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 247.7693 620.6751 1700.7218 20.5174 -237080.9894 19047.3132 52.1473 0.0000 0.0000 -215391.8453 0.0000 -215391.8453 -215391.8453 0.0000 16099.5026 -3576.2087 609237.9502 16099.5026 -3576.2087 LINE MINIMIZER BRACKET: DX 7.99882e-06 7.19894e-05 DU -0.00033922 0.821732 DUDX -1451.32 624.726 19534.2 LINE MINIMIZER REDUCING GRADIENT FROM 404593 TO 404.593 PRESSURE: 471 16047.7 -21.7072 67.8007 -48.424 16217.8 -36.3391 41.735 -48.2344 16216.4 GPRESSURE: 471 -3361.08 -46.4539 -7.55703 -106.035 -3530.67 118.515 -71.4232 67.073 -3718.79 ENERGY: 471 185.4113 621.0397 1699.2350 21.2458 -237342.6602 19171.5323 52.6490 0.0000 0.0000 -215591.5471 0.0000 -215591.5471 -215591.5471 0.0000 16160.6117 -3536.8507 609237.9502 16160.6117 -3536.8507 PRESSURE: 472 16100.2 -7.86556 52.7703 -33.7991 16264 -20.7776 26.4524 -33.5254 16285 GPRESSURE: 472 -3333.19 -27.8865 -19.8679 -76.0029 -3503.44 141.014 -85.202 82.6012 -3671.88 ENERGY: 472 239.9975 651.9219 1698.6034 22.6982 -237590.9538 19308.3778 53.2829 0.0000 0.0000 -215616.0721 0.0000 -215616.0721 -215616.0721 0.0000 16216.4096 -3502.8397 609237.9502 16216.4096 -3502.8397 PRESSURE: 473 16148.4 8.24864 37.534 -16.9016 16304.9 -10.5682 10.9635 -24.1641 16349.1 GPRESSURE: 473 -3309.76 -8.80384 -32.4559 -44.92 -3481.4 158.733 -99.7447 92.8804 -3629.38 ENERGY: 473 411.0820 712.7418 1698.8216 24.8233 -237825.3678 19458.8805 54.0489 0.0000 0.0000 -215464.9698 0.0000 -215464.9698 -215464.9698 0.0000 16267.4601 -3473.5130 609237.9502 16267.4601 -3473.5130 LINE MINIMIZER BRACKET: DX 0.000709642 0.000709642 DU -24.5251 151.102 DUDX -157594 89849.8 336592 PRESSURE: 474 16081.8 -13.0858 58.216 -39.3014 16248 -25.8193 31.9887 -38.2586 16260.8 GPRESSURE: 474 -3342.74 -34.6729 -15.3423 -87.038 -3512.56 133.428 -80.1202 77.6139 -3688.27 ENERGY: 474 206.7993 637.2094 1698.7434 22.0947 -237502.7985 19257.4516 53.0388 0.0000 0.0000 -215627.4613 0.0000 -215627.4613 -215627.4613 0.0000 16196.8472 -3514.5232 609237.9502 16196.8472 -3514.5232 LINE MINIMIZER BRACKET: DX 0.000453387 0.000256255 DU -35.9142 11.3892 DUDX -157594 170.47 89849.8 LINE MINIMIZER REDUCING GRADIENT FROM 351344 TO 351.344 PRESSURE: 475 16137.8 -24.4193 68.0074 -50.1221 16288.4 -36.361 41.8585 -49.1642 16300.7 GPRESSURE: 475 -3307.96 -51.109 -2.82741 -94.3729 -3495.48 118.353 -68.4062 63.1376 -3667.05 ENERGY: 475 174.6029 617.9058 1697.5222 20.9175 -237718.9184 19353.9940 53.3858 0.0000 0.0000 -215800.5902 0.0000 -215800.5902 -215800.5902 0.0000 16242.2760 -3490.1618 609237.9502 16242.2760 -3490.1618 PRESSURE: 476 16192.3 -36.5184 75.9339 -61.7063 16322.4 -49.2705 49.8613 -62.435 16338.6 GPRESSURE: 476 -3274.68 -68.3762 8.56579 -102.703 -3484.36 101.615 -57.9157 47.0224 -3648.34 ENERGY: 476 211.0911 620.5225 1697.6905 21.3875 -237926.1875 19458.5710 53.8242 0.0000 0.0000 -215863.1008 0.0000 -215863.1008 -215863.1008 0.0000 16284.4246 -3469.1273 609237.9502 16284.4246 -3469.1273 PRESSURE: 477 16245.3 -49.1988 81.6372 -73.8713 16350.7 -64.7175 55.6397 -78.2447 16375 GPRESSURE: 477 -3242.86 -86.5868 18.5375 -111.979 -3478.53 83.2071 -49.0207 29.2086 -3631.61 ENERGY: 477 314.9128 645.5279 1699.3368 24.6026 -238124.4341 19571.8108 54.3538 0.0000 0.0000 -215813.8894 0.0000 -215813.8894 -215813.8894 0.0000 16323.6672 -3451.0014 609237.9502 16323.6672 -3451.0014 LINE MINIMIZER BRACKET: DX 0.000649295 0.000649295 DU -62.5106 49.2114 DUDX -181654 -11311.1 159592 PRESSURE: 478 16197.6 -37.7091 76.612 -62.8458 16325.5 -50.7175 50.5471 -63.9185 16342.3 GPRESSURE: 478 -3271.46 -70.1075 9.63523 -103.598 -3483.53 99.8288 -56.9679 45.2962 -3646.59 ENERGY: 478 218.4544 621.9764 1697.7939 21.5593 -237946.4514 19469.4863 53.8730 0.0000 0.0000 -215863.3080 0.0000 -215863.3080 -215863.3080 0.0000 16288.4613 -3467.1938 609237.9502 16288.4613 -3467.1938 LINE MINIMIZER BRACKET: DX 6.49295e-05 0.000584365 DU -0.207246 49.4187 DUDX -11311.1 5586.26 159592 PRESSURE: 479 16195.9 -37.3133 76.4017 -62.4663 16324.6 -50.2561 50.3337 -63.4462 16341.1 GPRESSURE: 479 -3272.48 -69.5398 9.30129 -103.317 -3483.76 100.401 -57.272 45.8458 -3647.15 ENERGY: 479 216.0349 621.4807 1697.7609 21.5014 -237939.9660 19465.9966 53.8574 0.0000 0.0000 -215863.3341 0.0000 -215863.3341 -215863.3341 0.0000 16287.1847 -3467.7974 609237.9502 16287.1847 -3467.7974 LINE MINIMIZER BRACKET: DX 4.42694e-05 2.066e-05 DU -0.233326 0.0260792 DUDX -11311.1 155.553 5586.26 LINE MINIMIZER REDUCING GRADIENT FROM 377486 TO 377.486 PRESSURE: 480 16263.3 -38.3021 70.6034 -62.9403 16399.2 -24.3653 44.445 -37.738 16395 GPRESSURE: 480 -3222.29 -67.484 9.70726 -103.219 -3437.53 127.541 -63.7455 74.0041 -3607.11 TIMING: 480 CPU: 1.67442, 0.00314031/step Wall: 1.67442, 0.00314031/step, 0.00132591 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 189.5160 605.7529 1699.2137 20.4283 -238146.7711 19553.6482 54.0854 0.0000 0.0000 -216024.1265 0.0000 -216024.1265 -216024.1265 0.0000 16352.4605 -3422.3084 609237.9502 16352.4605 -3422.3084 PRESSURE: 481 16330 -38.8527 62.9374 -62.9751 16464 -2.59125 36.688 -16.1444 16445.5 GPRESSURE: 481 -3171.68 -69.822 1.39226 -102.769 -3384.2 148.816 -73.129 98.7054 -3567.41 ENERGY: 481 243.0763 609.1123 1701.6637 21.0237 -238344.5015 19648.8722 54.3981 0.0000 0.0000 -216066.3552 0.0000 -216066.3552 -216066.3552 0.0000 16413.1802 -3374.4301 609237.9502 16413.1802 -3374.4301 PRESSURE: 482 16396.4 -39.201 53.2148 -62.8102 16519.4 15.1152 26.8764 1.37959 16493 GPRESSURE: 482 -3121.12 -72.0733 -8.89559 -102.038 -3339.63 166.325 -84.8007 119.529 -3530.13 ENERGY: 482 375.5093 630.9148 1705.0310 23.2269 -238532.9154 19752.1050 54.7954 0.0000 0.0000 -215991.3330 0.0000 -215991.3330 -215991.3330 0.0000 16469.6178 -3330.2926 609237.9502 16469.6178 -3330.2926 LINE MINIMIZER BRACKET: DX 0.000584116 0.000584116 DU -42.2288 75.0222 DUDX -173728 27982.3 226886 PRESSURE: 483 16320.7 -38.7817 64.1245 -62.9756 16455.6 -5.41558 37.8879 -18.9423 16438.6 GPRESSURE: 483 -3178.74 -69.5007 2.68463 -102.847 -3391.09 146.086 -71.6703 95.4607 -3572.83 ENERGY: 483 230.8182 607.4838 1701.2672 20.8423 -238317.4672 19635.1129 54.3494 0.0000 0.0000 -216067.5934 0.0000 -216067.5934 -216067.5934 0.0000 16404.9694 -3380.8859 609237.9502 16404.9694 -3380.8859 LINE MINIMIZER BRACKET: DX 0.000502617 8.14984e-05 DU -43.4669 1.23812 DUDX -173728 -173.737 27982.3 LINE MINIMIZER REDUCING GRADIENT FROM 313689 TO 313.689 PRESSURE: 484 16366 -50.0291 68.1506 -73.5833 16470.4 -21.8964 41.5642 -35.3407 16475.7 GPRESSURE: 484 -3153.28 -88.5909 7.29445 -114.403 -3399.12 120.677 -72.5307 74.4348 -3550.45 ENERGY: 484 186.7353 599.5514 1701.5701 21.1183 -238541.7803 19725.7899 54.6802 0.0000 0.0000 -216252.3350 0.0000 -216252.3350 -216252.3350 0.0000 16437.3682 -3367.6152 609237.9502 16437.3682 -3367.6152 PRESSURE: 485 16407.5 -62.51 71.2445 -85.4234 16483.3 -40.6247 44.3095 -53.9832 16510.8 GPRESSURE: 485 -3131.48 -108.328 11.2274 -126.061 -3408.55 93.8642 -74.3598 51.6376 -3530.52 ENERGY: 485 209.5783 618.3035 1702.8868 23.9715 -238753.6951 19826.6284 55.1296 0.0000 0.0000 -216317.1970 0.0000 -216317.1970 -216317.1970 0.0000 16467.1837 -3356.8513 609237.9502 16467.1837 -3356.8513 PRESSURE: 486 16445.5 -76.1188 73.8921 -98.391 16494.7 -61.317 46.6109 -74.5945 16543.9 GPRESSURE: 486 -3112.55 -128.179 15.0397 -137.223 -3419.18 66.4198 -76.4991 27.8872 -3513.91 ENERGY: 486 300.5973 661.8762 1705.1388 29.3144 -238953.0782 19938.3887 55.6974 0.0000 0.0000 -216262.0653 0.0000 -216262.0653 -216262.0653 0.0000 16494.7291 -3348.5454 609237.9502 16494.7291 -3348.5454 LINE MINIMIZER BRACKET: DX 0.000779249 0.000779249 DU -64.862 55.1317 DUDX -160340 -5045.1 150434 PRESSURE: 487 16411.4 -63.8114 71.5247 -86.6607 16484.5 -42.6243 44.5538 -55.978 16514.2 GPRESSURE: 487 -3129.48 -110.307 11.6042 -127.191 -3409.58 91.1659 -74.5508 49.3051 -3528.76 ENERGY: 487 215.5764 621.4025 1703.0729 24.3933 -238774.2642 19837.2949 55.1808 0.0000 0.0000 -216317.3433 0.0000 -216317.3433 -216317.3433 0.0000 16470.0244 -3355.9394 609237.9502 16470.0244 -3355.9394 LINE MINIMIZER BRACKET: DX 7.79249e-05 0.000701324 DU -0.146317 55.278 DUDX -5045.1 10336.1 150434 PRESSURE: 488 16409.7 -63.2649 71.4072 -86.1414 16484 -41.7932 44.4505 -55.1498 16512.8 GPRESSURE: 488 -3130.33 -109.476 11.4434 -126.718 -3409.15 92.3088 -74.4629 50.2879 -3529.51 ENERGY: 488 212.9480 619.9879 1702.9920 24.2117 -238765.5536 19832.7597 55.1589 0.0000 0.0000 -216317.4954 0.0000 -216317.4954 -216317.4954 0.0000 16468.8270 -3356.3278 609237.9502 16468.8270 -3356.3278 LINE MINIMIZER BRACKET: DX 4.49523e-05 3.29726e-05 DU -0.298411 0.152094 DUDX -5045.1 3745.42 10336.1 PRESSURE: 489 16409.3 -63.121 71.3738 -86.0029 16483.9 -41.5786 44.421 -54.9337 16512.4 GPRESSURE: 489 -3130.53 -109.263 11.4005 -126.589 -3409.04 92.599 -74.446 50.5448 -3529.69 ENERGY: 489 212.3205 619.6469 1702.9723 24.1677 -238763.4032 19831.6588 55.1536 0.0000 0.0000 -216317.4834 0.0000 -216317.4834 -216317.4834 0.0000 16468.5382 -3356.4177 609237.9502 16468.5382 -3356.4177 LINE MINIMIZER BRACKET: DX 8.1071e-06 3.29726e-05 DU -0.0120556 0.152094 DUDX 2124.99 3745.42 10336.1 PRESSURE: 490 16409.7 -63.2649 71.4069 -86.1413 16484 -41.793 44.4505 -55.15 16512.7 GPRESSURE: 490 -3130.33 -109.476 11.4431 -126.718 -3409.15 92.3089 -74.4629 50.2877 -3529.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 212.9480 619.9879 1702.9920 24.2117 -238765.5531 19832.7598 55.1589 0.0000 0.0000 -216317.4948 0.0000 -216317.4948 -216317.4948 0.0000 16468.8267 -3356.3281 609237.9502 16468.8267 -3356.3281 LINE MINIMIZER REDUCING GRADIENT FROM 365481 TO 365.481 PRESSURE: 491 16452.8 -57.7349 69.4759 -79.9419 16539.2 -8.28476 42.3316 -21.5201 16589.9 GPRESSURE: 491 -3109.19 -106.178 7.8848 -117.222 -3364.47 121.707 -78.0994 89.7997 -3468.69 ENERGY: 491 181.0873 616.4967 1702.6589 22.9407 -239003.0733 19930.1781 55.5903 0.0000 0.0000 -216494.1212 0.0000 -216494.1212 -216494.1212 0.0000 16527.3168 -3314.1175 609237.9502 16527.3168 -3314.1175 PRESSURE: 492 16493.2 -53.1835 64.0475 -74.7225 16588 18.8724 36.7169 5.75316 16662.1 GPRESSURE: 492 -3089.98 -103.692 0.902364 -108.56 -3325.22 145.373 -85.1636 123.573 -3412.93 ENERGY: 492 263.4137 635.9383 1703.3559 22.9629 -239225.1221 20040.4762 56.1325 0.0000 0.0000 -216502.8426 0.0000 -216502.8426 -216502.8426 0.0000 16581.0889 -3276.0416 609237.9502 16581.0889 -3276.0416 PRESSURE: 493 16531.5 -49.7128 55.0183 -70.5804 16630.7 39.5058 27.5016 26.5017 16729.5 GPRESSURE: 493 -3071.92 -102.11 -9.57637 -100.732 -3291.29 162.962 -95.6788 151.371 -3361.54 ENERGY: 493 460.8465 677.3455 1705.0291 24.1763 -239431.3828 20164.6232 56.7853 0.0000 0.0000 -216342.5769 0.0000 -216342.5769 -216342.5769 0.0000 16630.5966 -3241.5828 609237.9502 16630.5966 -3241.5828 LINE MINIMIZER BRACKET: DX 0.000712356 0.000712356 DU -8.72137 160.266 DUDX -129589 107805 346564 PRESSURE: 494 16475.3 -55.0853 66.9204 -76.9239 16566.9 7.47337 39.6718 -5.69863 16630.2 GPRESSURE: 494 -3098.42 -104.688 4.48053 -112.325 -3342.18 135.485 -81.5515 109.099 -3437.39 ENERGY: 494 212.2259 624.2814 1702.9181 22.8008 -239127.3638 19989.2978 55.8750 0.0000 0.0000 -216519.9648 0.0000 -216519.9648 -216519.9648 0.0000 16557.4900 -3292.6657 609237.9502 16557.4900 -3292.6657 LINE MINIMIZER BRACKET: DX 0.000392502 0.000319854 DU -25.8436 17.1222 DUDX -129589 853.23 107805 PRESSURE: 495 16473.1 -55.3373 67.2258 -77.2125 16564.2 5.97774 39.9863 -7.20257 16626.3 GPRESSURE: 495 -3099.48 -104.829 4.86533 -112.802 -3344.35 134.184 -81.1538 107.237 -3440.45 ENERGY: 495 207.5447 623.1812 1702.8784 22.7978 -239115.1599 19983.2045 55.8449 0.0000 0.0000 -216519.7083 0.0000 -216519.7083 -216519.7083 0.0000 16554.5306 -3294.7618 609237.9502 16554.5306 -3294.7618 LINE MINIMIZER BRACKET: DX 3.92502e-05 0.000319854 DU -0.256436 17.1222 DUDX -12232.3 853.23 107805 PRESSURE: 496 16475.1 -55.1248 66.9495 -76.9662 16566.6 7.32145 39.7014 -5.85153 16629.8 GPRESSURE: 496 -3098.54 -104.72 4.51318 -112.384 -3342.42 135.352 -81.5146 108.908 -3437.71 ENERGY: 496 211.7421 624.1681 1702.9140 22.8004 -239126.2019 19988.6830 55.8719 0.0000 0.0000 -216520.0223 0.0000 -216520.0223 -216520.0223 0.0000 16557.1810 -3292.8892 609237.9502 16557.1810 -3292.8892 LINE MINIMIZER BRACKET: DX 3.53252e-05 3.92502e-06 DU -0.313926 0.05749 DUDX -12232.3 -456.074 853.23 PRESSURE: 497 16475.1 -55.1187 66.9413 -76.9598 16566.6 7.33727 39.6936 -5.83614 16629.9 GPRESSURE: 497 -3098.52 -104.713 4.50328 -112.377 -3342.39 135.37 -81.5241 108.928 -3437.67 ENERGY: 497 211.7903 624.1794 1702.9144 22.8004 -239126.2801 19988.7484 55.8722 0.0000 0.0000 -216519.9748 0.0000 -216519.9748 -216519.9748 0.0000 16557.2197 -3292.8587 609237.9502 16557.2197 -3292.8587 LINE MINIMIZER BRACKET: DX 3.53252e-05 3.92502e-07 DU -0.313926 0.0474355 DUDX -12232.3 -456.074 -325.204 PRESSURE: 498 16475.1 -55.1248 66.9496 -76.9661 16566.6 7.32151 39.7013 -5.85143 16629.8 GPRESSURE: 498 -3098.54 -104.72 4.5133 -112.384 -3342.41 135.352 -81.5146 108.908 -3437.71 ENERGY: 498 211.7421 624.1681 1702.9140 22.8004 -239126.2021 19988.6830 55.8719 0.0000 0.0000 -216520.0225 0.0000 -216520.0225 -216520.0225 0.0000 16557.1809 -3292.8893 609237.9502 16557.1809 -3292.8893 LINE MINIMIZER REDUCING GRADIENT FROM 317227 TO 317.227 PRESSURE: 499 16547.4 -65.0755 78.7325 -86.1951 16605 -4.19781 51.4944 -17.6392 16677.3 GPRESSURE: 499 -3044.66 -116.435 16.757 -119.764 -3324.28 115.309 -67.1913 99.732 -3415.1 ENERGY: 499 189.8834 610.3706 1702.3661 20.5618 -239351.0227 20077.2579 56.1146 0.0000 0.0000 -216694.4682 0.0000 -216694.4682 -216694.4682 0.0000 16609.9147 -3261.3461 609237.9502 16609.9147 -3261.3461 PRESSURE: 500 16619.2 -74.7189 87.5925 -95.1181 16639.3 -20.0286 60.3686 -33.7371 16718 GPRESSURE: 500 -2995.3 -132.961 35.1441 -126.794 -3311.93 85.0985 -51.1262 81.9573 -3396.34 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00313525 s/step 0.0181438 days/ns 211.535 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 264.8555 617.9921 1703.0010 20.7229 -239561.1657 20178.1370 56.4658 0.0000 0.0000 -216719.9913 0.0000 -216719.9913 -216719.9913 0.0000 16658.8344 -3234.5248 609237.9502 16658.8344 -3234.5248 PRESSURE: 501 16690.8 -83.4892 93.7095 -103.166 16670 -40.1864 66.4946 -54.1596 16752.8 GPRESSURE: 501 -2939.07 -144.138 43.5473 -133.815 -3299.03 56.5753 -40.5127 64.5264 -3384.07 ENERGY: 501 435.3863 647.7641 1703.8051 22.9976 -239756.2056 20292.3044 56.9256 0.0000 0.0000 -216597.0224 0.0000 -216597.0224 -216597.0224 0.0000 16704.5532 -3207.3901 609237.9502 16704.5532 -3207.3901 LINE MINIMIZER BRACKET: DX 0.00078582 0.00078582 DU -25.5232 122.969 DUDX -126865 62348.1 250964 PRESSURE: 502 16595.6 -71.6278 85.0012 -92.2631 16628.4 -14.3289 57.7736 -27.949 16705.3 GPRESSURE: 502 -3013.38 -129.126 32.0026 -124.347 -3316.6 93.5507 -54.9982 86.7838 -3401.38 ENERGY: 502 229.5894 613.0955 1702.7321 20.4261 -239493.7021 20143.5548 56.3384 0.0000 0.0000 -216727.9658 0.0000 -216727.9658 -216727.9658 0.0000 16643.1294 -3243.7880 609237.9502 16643.1294 -3243.7880 LINE MINIMIZER BRACKET: DX 0.000527486 0.000258333 DU -33.4976 7.97444 DUDX -126865 209.738 62348.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 368402 TO 368.402 PRESSURE: 503 16575.8 -65.4872 80.8896 -85.9848 16620 7.9692 53.5517 -5.96204 16710.2 GPRESSURE: 503 -3034.74 -120.377 27.5851 -115.931 -3324.77 121.925 -59.657 110.768 -3395.14 ENERGY: 503 180.0594 600.8725 1701.7144 19.4652 -239502.9635 20132.0494 56.3025 0.0000 0.0000 -216812.5001 0.0000 -216812.5001 -216812.5001 0.0000 16635.3459 -3251.5489 609237.9502 16635.3459 -3251.5489 PRESSURE: 504 16551.7 -57.3641 74.3649 -77.7239 16603.2 26.8144 46.9161 12.571 16702.9 GPRESSURE: 504 -3061.04 -109.776 21.0545 -105.768 -3341.76 147.001 -66.1757 131.698 -3401.99 ENERGY: 504 222.8995 606.4834 1700.9202 19.1663 -239512.0587 20121.5486 56.3129 0.0000 0.0000 -216784.7279 0.0000 -216784.7279 -216784.7279 0.0000 16619.2520 -3268.2637 609237.9502 16619.2520 -3268.2637 LINE MINIMIZER BRACKET: DX 0.000381462 0.000381462 DU -84.5343 27.7722 DUDX -368402 -74587.4 220532 PRESSURE: 505 16570.1 -63.622 79.4664 -84.0851 16616.6 13.0683 52.1001 -0.941782 16709.5 GPRESSURE: 505 -3040.93 -117.876 26.132 -113.53 -3328.23 128.582 -61.1333 116.357 -3395.64 ENERGY: 505 182.1067 600.6577 1701.4885 19.3223 -239505.2930 20129.2960 56.3008 0.0000 0.0000 -216816.1211 0.0000 -216816.1211 -216816.1211 0.0000 16632.0572 -3254.9345 609237.9502 16632.0572 -3254.9345 LINE MINIMIZER BRACKET: DX 9.65191e-05 0.000284943 DU -3.621 31.3932 DUDX -74587.4 -49.9488 220532 LINE MINIMIZER REDUCING GRADIENT FROM 122212 TO 122.212 PRESSURE: 506 16531 -62.592 78.6297 -82.6874 16587.7 -0.847767 51.1654 -15.8232 16664.1 GPRESSURE: 506 -3085.57 -113.72 25.9552 -115.979 -3362.34 113.914 -60.6744 97.6021 -3449.47 ENERGY: 506 177.6029 591.7492 1699.8771 19.7951 -239550.3909 20088.9262 56.2169 0.0000 0.0000 -216916.2233 0.0000 -216916.2233 -216916.2233 0.0000 16594.2494 -3299.1236 609237.9502 16594.2494 -3299.1236 PRESSURE: 507 16486.7 -63.075 74.4187 -82.8053 16552.7 -17.0603 46.8626 -32.9951 16612.8 GPRESSURE: 507 -3137.06 -110.85 24.278 -119.711 -3405.04 97.3915 -60.828 77.3337 -3514.91 ENERGY: 507 231.2144 626.3026 1701.6272 25.7749 -239592.0233 20054.4317 56.3081 0.0000 0.0000 -216896.3645 0.0000 -216896.3645 -216896.3645 0.0000 16550.7130 -3352.3357 609237.9502 16550.7130 -3352.3357 LINE MINIMIZER BRACKET: DX 0.00130616 0.00130616 DU -100.102 19.8588 DUDX -122212 -30886.5 58790.4 PRESSURE: 508 16516.7 -62.5977 77.5683 -82.5708 16576.7 -6.05055 50.075 -21.3472 16647.5 GPRESSURE: 508 -3102.15 -112.703 25.5271 -117.148 -3375.65 108.56 -60.6858 90.9732 -3470.09 ENERGY: 508 189.1717 598.3506 1700.0798 21.1629 -239564.7506 20076.7433 56.2281 0.0000 0.0000 -216923.0142 0.0000 -216923.0142 -216923.0142 0.0000 16580.3077 -3315.9637 609237.9502 16580.3077 -3315.9637 LINE MINIMIZER BRACKET: DX 0.000437648 0.000868514 DU -6.79088 26.6497 DUDX -30886.5 -564.666 58790.4 PRESSURE: 509 16513.8 -62.6193 77.3168 -82.5661 16574.4 -7.10839 49.8167 -22.4693 16644.2 GPRESSURE: 509 -3105.51 -112.506 25.4258 -117.396 -3378.41 107.484 -60.6916 89.6417 -3474.34 ENERGY: 509 192.2390 600.2491 1700.1674 21.5095 -239567.5115 20074.4026 56.2326 0.0000 0.0000 -216922.7112 0.0000 -216922.7112 -216922.7112 0.0000 16577.4730 -3319.4218 609237.9502 16577.4730 -3319.4218 LINE MINIMIZER BRACKET: DX 0.000437648 8.68514e-05 DU -6.79088 0.302988 DUDX -30886.5 -564.666 5449.22 PRESSURE: 510 16516.4 -62.6064 77.5531 -82.5775 16576.5 -6.15081 50.059 -21.4542 16647.2 GPRESSURE: 510 -3102.47 -112.689 25.5233 -117.185 -3375.92 108.457 -60.6776 90.8471 -3470.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 189.4670 598.5314 1700.0878 21.1964 -239564.9922 20076.5172 56.2285 0.0000 0.0000 -216922.9639 0.0000 -216922.9639 -216922.9639 0.0000 16580.0374 -3316.2964 609237.9502 16580.0374 -3316.2964 LINE MINIMIZER BRACKET: DX 0.000437648 8.68514e-06 DU -6.79088 0.050272 DUDX -30886.5 -564.666 36.4502 LINE MINIMIZER REDUCING GRADIENT FROM 209045 TO 209.045 PRESSURE: 511 16506.9 -57.3427 77.3959 -77.1043 16574.3 5.97644 50.2711 -9.77216 16644.1 GPRESSURE: 511 -3116.89 -103.688 23.8168 -114.778 -3383.54 120.496 -58.2667 103.116 -3483.24 ENERGY: 511 185.5339 583.8280 1699.5043 20.6479 -239625.8766 20033.5953 55.9927 0.0000 0.0000 -217046.7746 0.0000 -217046.7746 -217046.7746 0.0000 16575.0777 -3327.8857 609237.9502 16575.0777 -3327.8857 PRESSURE: 512 16493.6 -51.5405 76.2301 -71.0925 16572.7 17.4613 49.4779 1.26795 16639.3 GPRESSURE: 512 -3134.92 -94.6632 21.3407 -112.327 -3390.38 132.124 -56.545 115.021 -3497.63 ENERGY: 512 225.5105 592.4936 1699.4474 21.3705 -239681.3969 19997.6380 55.8622 0.0000 0.0000 -217089.0747 0.0000 -217089.0747 -217089.0747 0.0000 16568.5180 -3340.9761 609237.9502 16568.5180 -3340.9761 PRESSURE: 513 16476.6 -44.9275 74.241 -64.2716 16571.7 28.4352 47.8676 11.8024 16632.3 GPRESSURE: 513 -3156.47 -85.5528 18.074 -109.793 -3396.27 143.25 -55.5991 126.439 -3513.38 ENERGY: 513 308.7544 624.6199 1699.9961 23.3637 -239731.6679 19968.3473 55.8361 0.0000 0.0000 -217050.7505 0.0000 -217050.7505 -217050.7505 0.0000 16560.2088 -3355.3731 609237.9502 16560.2088 -3355.3731 LINE MINIMIZER BRACKET: DX 0.000787405 0.000787405 DU -42.3001 38.3242 DUDX -105974 -4570.52 94620.1 PRESSURE: 514 16492.1 -50.8886 76.0933 -70.4203 16572.6 18.6109 49.3805 2.37522 16638.6 GPRESSURE: 514 -3136.85 -93.7471 21.0628 -112.055 -3390.99 133.257 -56.4238 116.186 -3499.12 ENERGY: 514 231.8908 594.4180 1699.4707 21.5121 -239686.6695 19994.4102 55.8548 0.0000 0.0000 -217089.1129 0.0000 -217089.1129 -217089.1129 0.0000 16567.7646 -3342.3187 609237.9502 16567.7646 -3342.3187 LINE MINIMIZER BRACKET: DX 7.87405e-05 0.000708664 DU -0.0382811 38.3624 DUDX -4570.52 5280.6 94620.1 PRESSURE: 515 16492.8 -51.183 76.1697 -70.7251 16572.6 18.0939 49.4384 1.88016 16638.9 GPRESSURE: 515 -3135.94 -94.1727 21.1972 -112.181 -3390.71 132.731 -56.4829 115.649 -3498.41 ENERGY: 515 228.9115 593.4016 1699.4582 21.4457 -239684.2833 19995.8819 55.8580 0.0000 0.0000 -217089.3263 0.0000 -217089.3263 -217089.3263 0.0000 16568.1073 -3341.6844 609237.9502 16568.1073 -3341.6844 LINE MINIMIZER BRACKET: DX 4.26894e-05 3.60511e-05 DU -0.251622 0.213341 DUDX -4570.52 688.301 5280.6 PRESSURE: 516 16492.9 -51.2131 76.1756 -70.7565 16572.7 18.0415 49.4432 1.82765 16638.9 GPRESSURE: 516 -3135.82 -94.2163 21.2068 -112.187 -3390.67 132.676 -56.4922 115.591 -3498.33 ENERGY: 516 228.5648 593.2846 1699.4568 21.4380 -239683.9735 19996.0549 55.8584 0.0000 0.0000 -217089.3160 0.0000 -217089.3160 -217089.3160 0.0000 16568.1538 -3341.6036 609237.9502 16568.1538 -3341.6036 LINE MINIMIZER BRACKET: DX 4.26894e-06 3.60511e-05 DU -0.0102771 0.213341 DUDX 144.213 688.301 5280.6 PRESSURE: 517 16492.8 -51.1833 76.1701 -70.7253 16572.6 18.0942 49.4383 1.88009 16638.9 GPRESSURE: 517 -3135.94 -94.1729 21.1975 -112.181 -3390.71 132.731 -56.483 115.649 -3498.41 ENERGY: 517 228.9115 593.4016 1699.4582 21.4457 -239684.2834 19995.8819 55.8580 0.0000 0.0000 -217089.3264 0.0000 -217089.3264 -217089.3264 0.0000 16568.1072 -3341.6845 609237.9502 16568.1072 -3341.6845 LINE MINIMIZER REDUCING GRADIENT FROM 263248 TO 263.248 PRESSURE: 518 16462.4 -43.9896 89.9099 -63.2736 16539.4 5.84736 63.56 -10.3734 16613.3 GPRESSURE: 518 -3172.22 -82.5459 33.9505 -104.167 -3433.2 117.789 -44.1209 102.883 -3533.2 ENERGY: 518 193.0139 594.1210 1697.8301 21.0449 -239741.9820 19959.4842 55.6725 0.0000 0.0000 -217220.8154 0.0000 -217220.8154 -217220.8154 0.0000 16538.3778 -3379.5386 609237.9502 16538.3778 -3379.5386 PRESSURE: 519 16431.9 -37.4593 103.328 -56.4879 16504.1 -5.17018 77.3586 -21.3935 16589.1 GPRESSURE: 519 -3209.28 -72.0682 46.9898 -97.5319 -3477.32 104.632 -31.5643 91.9528 -3567.91 ENERGY: 519 193.5863 610.5536 1697.3903 23.8481 -239792.9469 19930.6373 55.5562 0.0000 0.0000 -217281.3752 0.0000 -217281.3752 -217281.3752 0.0000 16508.3412 -3418.1697 609237.9502 16508.3412 -3418.1697 PRESSURE: 520 16401.1 -31.6664 116.228 -50.4379 16466.7 -15.1369 90.6392 -31.367 16566 GPRESSURE: 520 -3248.69 -64.2731 59.9019 -94.4042 -3525.84 95.8489 -17.6833 86.4817 -3602.55 TIMING: 520 CPU: 1.79996, 0.00313866/step Wall: 1.79996, 0.00313866/step, 0.00129034 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 231.0759 642.6206 1697.9726 30.6060 -239837.2687 19909.2077 55.5089 0.0000 0.0000 -217270.2768 0.0000 -217270.2768 -217270.2768 0.0000 16477.8987 -3459.0274 609237.9502 16477.8987 -3459.0274 LINE MINIMIZER BRACKET: DX 0.000632791 0.000632791 DU -60.5598 11.0984 DUDX -151867 -38785.9 74897 PRESSURE: 521 16421.3 -35.3845 107.857 -54.3254 16491.4 -8.71094 82.0179 -24.9373 16581 GPRESSURE: 521 -3223.55 -69.9337 51.4086 -97.2998 -3495.56 103.305 -25.8371 92.4513 -3579.8 ENERGY: 521 202.3014 619.7583 1697.4845 25.6879 -239808.9641 19922.4222 55.5321 0.0000 0.0000 -217285.7776 0.0000 -217285.7776 -217285.7776 0.0000 16497.9048 -3432.9721 609237.9502 16497.9048 -3432.9721 LINE MINIMIZER BRACKET: DX 0.000217874 0.000414917 DU -4.40245 15.5008 DUDX -38785.9 256.191 74897 LINE MINIMIZER REDUCING GRADIENT FROM 291344 TO 291.344 PRESSURE: 522 16404.3 -23.9884 93.916 -42.6111 16480.8 -6.84708 68.3906 -23.1265 16579.3 GPRESSURE: 522 -3247.43 -60.8593 35.009 -93.1195 -3508.02 105.663 -43.3378 96.8318 -3586.43 ENERGY: 522 177.7891 612.0591 1697.6938 21.2791 -239857.6397 19897.4133 55.3071 0.0000 0.0000 -217396.0981 0.0000 -217396.0981 -217396.0981 0.0000 16488.1270 -3447.2951 609237.9502 16488.1270 -3447.2951 PRESSURE: 523 16383.8 -15.7131 81.6553 -34.0187 16467.9 -3.57127 56.4438 -19.9019 16576.7 GPRESSURE: 523 -3274.87 -55.1309 20.5858 -92.4282 -3522.17 109.263 -58.6647 102.674 -3594.03 ENERGY: 523 200.4515 626.1747 1698.2628 20.7010 -239900.8051 19878.4150 55.1931 0.0000 0.0000 -217421.6070 0.0000 -217421.6070 -217421.6070 0.0000 16476.1388 -3463.6880 609237.9502 16476.1388 -3463.6880 PRESSURE: 524 16359.5 -10.7223 71.3742 -28.7108 16453 1.46921 46.4726 -14.9075 16573 GPRESSURE: 524 -3306.07 -52.4729 8.38464 -95.0833 -3537.87 114.492 -71.6155 110.275 -3602.79 ENERGY: 524 272.7172 658.9765 1699.0177 21.9622 -239938.4112 19865.3220 55.1900 0.0000 0.0000 -217365.2255 0.0000 -217365.2255 -217365.2255 0.0000 16461.8118 -3482.2420 609237.9502 16461.8118 -3482.2420 LINE MINIMIZER BRACKET: DX 0.000530217 0.000530217 DU -25.5089 56.3815 DUDX -126948 30335.8 184349 PRESSURE: 525 16388 -17.1042 83.8701 -35.4709 16470.6 -4.32876 58.5971 -20.6482 16577.3 GPRESSURE: 525 -3269.26 -56.0075 23.1931 -92.2846 -3519.33 108.449 -55.8772 101.41 -3592.48 ENERGY: 525 192.2721 621.8170 1698.1319 20.6333 -239892.9022 19881.6262 55.2064 0.0000 0.0000 -217423.2154 0.0000 -217423.2154 -217423.2154 0.0000 16478.6403 -3460.3567 609237.9502 16478.6403 -3460.3567 LINE MINIMIZER BRACKET: DX 0.000427697 0.00010252 DU -27.1173 1.60836 DUDX -126948 98.3922 30335.8 LINE MINIMIZER REDUCING GRADIENT FROM 220493 TO 220.493 PRESSURE: 526 16376.6 -31.5223 93.0275 -49.5261 16482.6 -0.782197 68.5424 -16.9612 16553.7 GPRESSURE: 526 -3285.61 -78.5229 34.522 -122.215 -3506.26 107.648 -45.6911 104.964 -3624.66 ENERGY: 526 190.5149 599.0691 1697.4320 18.9937 -239956.0027 19852.9732 54.9011 0.0000 0.0000 -217542.1188 0.0000 -217542.1188 -217542.1188 0.0000 16470.9557 -3472.1760 609237.9502 16470.9557 -3472.1760 PRESSURE: 527 16356 -43.1148 105.216 -60.7573 16494 1.11494 81.5229 -14.9207 16526.8 GPRESSURE: 527 -3312.9 -98.8848 48.6031 -150.234 -3498.34 105.38 -33.0509 106.874 -3663.3 ENERGY: 527 267.8965 607.4638 1698.4595 20.7974 -240011.8101 19832.0855 54.7462 0.0000 0.0000 -217530.3610 0.0000 -217530.3610 -217530.3610 0.0000 16458.9352 -3491.5131 609237.9502 16458.9352 -3491.5131 LINE MINIMIZER BRACKET: DX 0.000834114 0.000834114 DU -118.903 11.7577 DUDX -220493 -63815.4 93425.8 PRESSURE: 528 16369.3 -36.6252 97.6368 -54.4814 16487.4 0.188823 73.4756 -15.932 16543.1 GPRESSURE: 528 -3295.45 -87.2385 39.9265 -134.037 -3502.3 106.904 -40.8249 105.93 -3639.67 ENERGY: 528 212.5354 598.8466 1697.6321 19.2489 -239979.7611 19843.4894 54.8194 0.0000 0.0000 -217553.1892 0.0000 -217553.1892 -217553.1892 0.0000 16466.5774 -3479.1431 609237.9502 16466.5774 -3479.1431 LINE MINIMIZER BRACKET: DX 0.000341601 0.000492513 DU -11.0705 22.8282 DUDX -63815.4 661.243 93425.8 PRESSURE: 529 16370.1 -36.1458 97.1634 -54.0158 16486.9 0.0998341 72.9695 -16.0291 16544.2 GPRESSURE: 529 -3294.39 -86.3945 39.3749 -132.873 -3502.66 106.985 -41.3178 105.839 -3638.12 ENERGY: 529 209.7305 598.6381 1697.5984 19.1953 -239977.4286 19844.3762 54.8265 0.0000 0.0000 -217553.0637 0.0000 -217553.0637 -217553.0637 0.0000 16467.0469 -3478.3897 609237.9502 16467.0469 -3478.3897 LINE MINIMIZER BRACKET: DX 3.41601e-05 0.000492513 DU -0.125567 22.8282 DUDX -5801.16 661.243 93425.8 PRESSURE: 530 16369.4 -36.5783 97.6073 -54.4354 16487.3 0.174145 73.4439 -15.9479 16543.2 GPRESSURE: 530 -3295.34 -87.156 39.8899 -133.916 -3502.34 106.903 -40.8553 105.916 -3639.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 212.2488 598.8234 1697.6286 19.2433 -239979.5120 19843.5792 54.8201 0.0000 0.0000 -217553.1686 0.0000 -217553.1686 -217553.1686 0.0000 16466.6285 -3479.0634 609237.9502 16466.6285 -3479.0634 LINE MINIMIZER BRACKET: DX 3.41601e-06 0.000492513 DU -0.0206505 22.8282 DUDX 14.6704 661.243 93425.8 PRESSURE: 531 16369.3 -36.6251 97.6366 -54.4814 16487.4 0.188643 73.4756 -15.9319 16543.1 GPRESSURE: 531 -3295.45 -87.2384 39.9263 -134.036 -3502.3 106.903 -40.8249 105.93 -3639.67 ENERGY: 531 212.5353 598.8465 1697.6321 19.2489 -239979.7604 19843.4894 54.8194 0.0000 0.0000 -217553.1887 0.0000 -217553.1887 -217553.1887 0.0000 16466.5773 -3479.1432 609237.9502 16466.5773 -3479.1432 LINE MINIMIZER REDUCING GRADIENT FROM 169868 TO 169.868 PRESSURE: 532 16359.5 -25.2383 99.824 -42.8008 16467.6 -1.04114 76.5142 -16.7676 16527.5 GPRESSURE: 532 -3307.29 -76.6799 41.4213 -120.723 -3532.14 104.996 -36.0332 107.233 -3662.95 ENERGY: 532 190.1935 592.2346 1696.9220 19.1791 -240026.8099 19821.0328 54.6569 0.0000 0.0000 -217652.5910 0.0000 -217652.5910 -217652.5910 0.0000 16451.5397 -3500.7924 609237.9502 16451.5397 -3500.7924 PRESSURE: 533 16346.5 -14.5338 101.318 -31.8012 16447.2 -2.37357 78.8535 -17.7073 16511.9 GPRESSURE: 533 -3322.57 -66.617 42.6947 -108.009 -3562.66 103.293 -31.2342 108.455 -3686.49 ENERGY: 533 189.9155 599.5034 1696.8972 20.3067 -240070.7552 19802.0660 54.5770 0.0000 0.0000 -217707.4896 0.0000 -217707.4896 -217707.4896 0.0000 16435.1694 -3523.9075 609237.9502 16435.1694 -3523.9075 PRESSURE: 534 16330.1 -4.58516 102.024 -21.5587 16426 -3.89639 80.4009 -18.8318 16496.1 GPRESSURE: 534 -3341.57 -57.341 43.655 -96.1998 -3593.9 101.778 -26.5543 109.61 -3710.09 ENERGY: 534 211.8333 620.5706 1697.5891 22.6724 -240111.7366 19786.5175 54.5791 0.0000 0.0000 -217717.9747 0.0000 -217717.9747 -217717.9747 0.0000 16417.3920 -3548.5231 609237.9502 16417.3920 -3548.5231 PRESSURE: 535 16310.4 4.54274 101.925 -12.134 16404.1 -5.62191 81.1413 -20.1632 16480.2 GPRESSURE: 535 -3364.33 -49.1444 44.1657 -85.62 -3625.82 100.467 -22.1955 110.747 -3733.43 ENERGY: 535 256.0906 655.1300 1699.0050 26.3143 -240149.5926 19774.3643 54.6624 0.0000 0.0000 -217684.0261 0.0000 -217684.0261 -217684.0261 0.0000 16398.2578 -3574.5299 609237.9502 16398.2578 -3574.5299 LINE MINIMIZER BRACKET: DX 0.000715641 0.000715641 DU -10.4851 33.9486 DUDX -45755.3 15568.9 75678.7 PRESSURE: 536 16334.6 -7.06105 101.929 -24.109 16431.5 -3.48958 80.0902 -18.5283 16500.1 GPRESSURE: 536 -3336.31 -59.6312 43.4634 -99.1633 -3585.75 102.166 -27.7882 109.288 -3704.04 ENERGY: 536 204.0388 613.6916 1697.3420 21.9406 -240101.4785 19790.1924 54.5705 0.0000 0.0000 -217719.7026 0.0000 -217719.7026 -217719.7026 0.0000 16422.1050 -3542.0331 609237.9502 16422.1050 -3542.0331 LINE MINIMIZER BRACKET: DX 0.000531299 0.000184342 DU -12.2131 1.72792 DUDX -45755.3 -282.39 15568.9 PRESSURE: 537 16334.2 -6.80613 101.947 -23.8466 16431 -3.53663 80.127 -18.5649 16499.7 GPRESSURE: 537 -3336.83 -59.392 43.4921 -98.8614 -3586.58 102.121 -27.6661 109.309 -3704.64 ENERGY: 537 204.7495 614.3229 1697.3646 22.0098 -240102.5353 19789.8110 54.5711 0.0000 0.0000 -217719.7065 0.0000 -217719.7065 -217719.7065 0.0000 16421.6321 -3542.6831 609237.9502 16421.6321 -3542.6831 LINE MINIMIZER BRACKET: DX 1.84342e-05 0.000165908 DU -0.00387063 1.73179 DUDX -282.39 1292.78 15568.9 PRESSURE: 538 16334.4 -6.92254 101.936 -23.9673 16431.2 -3.52027 80.1091 -18.5532 16499.9 GPRESSURE: 538 -3336.6 -59.5043 43.4777 -98.9997 -3586.22 102.139 -27.722 109.294 -3704.38 ENERGY: 538 204.4420 614.0502 1697.3548 21.9799 -240102.0756 19789.9725 54.5709 0.0000 0.0000 -217719.7053 0.0000 -217719.7053 -217719.7053 0.0000 16421.8379 -3542.4020 609237.9502 16421.8379 -3542.4020 LINE MINIMIZER BRACKET: DX 7.92924e-06 0.000165908 DU -0.00117724 1.73179 DUDX 615.291 1292.78 15568.9 PRESSURE: 539 16334.2 -6.80623 101.947 -23.8467 16431 -3.53651 80.1269 -18.5647 16499.7 GPRESSURE: 539 -3336.83 -59.3921 43.4921 -98.8615 -3586.58 102.121 -27.6662 109.309 -3704.64 ENERGY: 539 204.7495 614.3229 1697.3646 22.0098 -240102.5354 19789.8110 54.5711 0.0000 0.0000 -217719.7066 0.0000 -217719.7066 -217719.7066 0.0000 16421.6323 -3542.6829 609237.9502 16421.6323 -3542.6829 LINE MINIMIZER REDUCING GRADIENT FROM 201980 TO 201.98 PRESSURE: 540 16322.6 -9.07588 97.8222 -25.3457 16424.8 -9.7902 77.1634 -24.6037 16485.5 GPRESSURE: 540 -3362.17 -63.4093 38.4783 -100.08 -3586.52 92.5661 -25.3071 106.041 -3729.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 188.8579 605.5471 1696.3878 21.3696 -240184.5041 19757.5479 54.3832 0.0000 0.0000 -217860.4106 0.0000 -217860.4106 -217860.4106 0.0000 16410.9861 -3559.3388 609237.9502 16410.9861 -3559.3388 PRESSURE: 541 16302.6 -10.6183 91.4322 -26.1162 16418.8 -13.9698 71.9321 -28.5667 16470.1 GPRESSURE: 541 -3393.79 -65.3227 31.1664 -101.905 -3590.3 85.8364 -28.2281 102.808 -3752.42 ENERGY: 541 252.5255 628.0324 1697.4988 23.4893 -240256.7903 19736.6090 54.3387 0.0000 0.0000 -217864.2967 0.0000 -217864.2967 -217864.2967 0.0000 16397.1479 -3578.8388 609237.9502 16397.1479 -3578.8388 PRESSURE: 542 16273.4 -10.746 82.0187 -25.4709 16412.9 -16.316 63.6745 -30.696 16454 GPRESSURE: 542 -3434.08 -67.0672 21.2423 -104.229 -3596.51 80.8234 -34.0653 101.373 -3776.11 ENERGY: 542 396.7901 680.3966 1699.2693 28.8239 -240319.4377 19727.0091 54.4371 0.0000 0.0000 -217732.7116 0.0000 -217732.7116 -217732.7116 0.0000 16380.0805 -3602.2332 609237.9502 16380.0805 -3602.2332 LINE MINIMIZER BRACKET: DX 0.0010342 0.0010342 DU -3.88606 131.585 DUDX -70156.7 61531.2 190760 PRESSURE: 543 16313.1 -10.0152 94.7903 -25.8768 16421.6 -12.2245 74.7449 -26.9233 16477.5 GPRESSURE: 543 -3377.74 -64.3949 34.9678 -100.972 -3588.28 88.8022 -26.4936 104.132 -3741.5 ENERGY: 543 212.5057 613.5970 1696.7647 22.1195 -240223.9009 19745.0653 54.3417 0.0000 0.0000 -217879.5071 0.0000 -217879.5071 -217879.5071 0.0000 16404.0822 -3569.1711 609237.9502 16404.0822 -3569.1711 LINE MINIMIZER BRACKET: DX 0.000546862 0.000487341 DU -19.0965 15.2104 DUDX -70156.7 -538.131 61531.2 PRESSURE: 544 16312.2 -10.0779 94.4816 -25.903 16421.3 -12.4153 74.4907 -27.1037 16476.8 GPRESSURE: 544 -3379.25 -64.4737 34.6132 -101.05 -3588.46 88.4904 -26.6389 103.986 -3742.59 ENERGY: 544 215.6998 614.7263 1696.8244 22.2258 -240227.2814 19744.1027 54.3400 0.0000 0.0000 -217879.3625 0.0000 -217879.3625 -217879.3625 0.0000 16403.4221 -3570.0997 609237.9502 16403.4221 -3570.0997 LINE MINIMIZER BRACKET: DX 0.000546862 4.87341e-05 DU -19.0965 0.144611 DUDX -70156.7 -538.131 5669.86 PRESSURE: 545 16313 -10.0046 94.7594 -25.8623 16421.6 -12.2377 74.7201 -26.9358 16477.4 GPRESSURE: 545 -3377.89 -64.385 34.929 -100.962 -3588.3 88.7742 -26.5087 104.123 -3741.6 ENERGY: 545 212.8171 613.7068 1696.7705 22.1298 -240224.2139 19744.9612 54.3415 0.0000 0.0000 -217879.4870 0.0000 -217879.4870 -217879.4870 0.0000 16404.0175 -3569.2638 609237.9502 16404.0175 -3569.2638 LINE MINIMIZER BRACKET: DX 0.000546862 4.87341e-06 DU -19.0965 0.0200703 DUDX -70156.7 -538.131 82.6985 LINE MINIMIZER REDUCING GRADIENT FROM 269949 TO 269.949 PRESSURE: 546 16310.2 -7.47712 91.6984 -22.4569 16393.8 -15.3396 72.585 -30.1835 16478.2 GPRESSURE: 546 -3387.01 -57.9575 30.7365 -94.3929 -3626.85 86.6111 -31.0781 97.0499 -3747.31 ENERGY: 546 190.3050 594.8906 1696.3474 19.8738 -240293.8035 19724.7243 54.0579 0.0000 0.0000 -218013.6046 0.0000 -218013.6046 -218013.6046 0.0000 16394.0550 -3587.0537 609237.9502 16394.0550 -3587.0537 PRESSURE: 547 16303.7 -5.79067 86.7652 -19.8911 16365.7 -18.5363 68.5756 -33.5208 16478.6 GPRESSURE: 547 -3400.7 -52.3188 25.2313 -88.5219 -3666.74 84.8464 -36.7195 90.6344 -3753.55 ENERGY: 547 218.6690 599.8235 1697.0764 21.3262 -240355.5147 19713.1382 53.8873 0.0000 0.0000 -218051.5940 0.0000 -218051.5940 -218051.5940 0.0000 16382.6605 -3606.9962 609237.9502 16382.6605 -3606.9962 PRESSURE: 548 16293.4 -4.77845 80.0015 -18.0009 16337.8 -21.6846 62.7331 -36.8105 16478.5 GPRESSURE: 548 -3418.87 -47.2768 18.5797 -83.1489 -3707.21 83.6834 -43.19 85.0744 -3761 ENERGY: 548 296.8591 628.2533 1698.8139 25.6410 -240409.2783 19710.2449 53.8297 0.0000 0.0000 -217995.6363 0.0000 -217995.6363 -217995.6363 0.0000 16369.9178 -3629.0247 609237.9502 16369.9178 -3629.0247 LINE MINIMIZER BRACKET: DX 0.000676788 0.000676788 DU -37.9895 55.9577 DUDX -126787 13893.7 150596 PRESSURE: 549 16304.5 -5.90964 87.3211 -20.0976 16368.5 -18.2275 69.0392 -33.2006 16478.6 GPRESSURE: 549 -3399.15 -52.8471 25.8335 -89.1098 -3662.69 84.986 -36.0897 91.275 -3752.91 ENERGY: 549 213.5440 598.2210 1696.9557 21.0369 -240349.6885 19713.9077 53.8993 0.0000 0.0000 -218052.1238 0.0000 -218052.1238 -218052.1238 0.0000 16383.8663 -3604.9162 609237.9502 16383.8663 -3604.9162 LINE MINIMIZER BRACKET: DX 0.000609109 6.76788e-05 DU -38.5192 0.529755 DUDX -126787 -272.037 13893.7 PRESSURE: 550 16304.4 -5.89794 87.2609 -20.0771 16368.2 -18.2521 68.9874 -33.2264 16478.6 GPRESSURE: 550 -3399.29 -52.7924 25.7734 -89.0584 -3663.1 84.9799 -36.1579 91.2197 -3752.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 214.0314 598.3649 1696.9672 21.0645 -240350.2768 19713.8247 53.8981 0.0000 0.0000 -218052.1261 0.0000 -218052.1261 -218052.1261 0.0000 16383.7470 -3605.1238 609237.9502 16383.7470 -3605.1238 LINE MINIMIZER BRACKET: DX 6.76788e-06 6.09109e-05 DU -0.00232406 0.532079 DUDX -272.037 1122.12 13893.7 PRESSURE: 551 16304.4 -5.90015 87.2846 -20.0834 16368.4 -18.2501 69.0078 -33.2229 16478.6 GPRESSURE: 551 -3399.24 -52.8101 25.7971 -89.0751 -3662.95 84.9754 -36.1305 91.2328 -3752.95 ENERGY: 551 213.8442 598.3095 1696.9628 21.0539 -240350.0625 19713.8554 53.8986 0.0000 0.0000 -218052.1382 0.0000 -218052.1382 -218052.1382 0.0000 16383.7900 -3605.0469 609237.9502 16383.7900 -3605.0469 LINE MINIMIZER BRACKET: DX 4.17685e-06 2.59103e-06 DU -0.0144108 0.0120867 DUDX -272.037 588.556 1122.12 PRESSURE: 552 16304.4 -5.89827 87.2867 -20.0811 16368.4 -18.2461 69.0106 -33.2191 16478.6 GPRESSURE: 552 -3399.24 -52.8111 25.7985 -89.0748 -3662.93 84.9792 -36.1297 91.2399 -3752.94 ENERGY: 552 213.8141 598.3006 1696.9621 21.0522 -240350.0126 19713.8578 53.8986 0.0000 0.0000 -218052.1272 0.0000 -218052.1272 -218052.1272 0.0000 16383.7974 -3605.0330 609237.9502 16383.7974 -3605.0330 LINE MINIMIZER BRACKET: DX 4.17685e-07 2.59103e-06 DU -0.0110444 0.0120867 DUDX 502.248 588.556 1122.12 PRESSURE: 553 16304.4 -5.89979 87.2844 -20.0834 16368.4 -18.2501 69.0078 -33.2229 16478.6 GPRESSURE: 553 -3399.24 -52.8097 25.797 -89.0751 -3662.95 84.9754 -36.1306 91.2328 -3752.95 ENERGY: 553 213.8442 598.3095 1696.9628 21.0539 -240350.0626 19713.8554 53.8986 0.0000 0.0000 -218052.1382 0.0000 -218052.1382 -218052.1382 0.0000 16383.7901 -3605.0467 609237.9502 16383.7901 -3605.0467 LINE MINIMIZER REDUCING GRADIENT FROM 218037 TO 218.037 PRESSURE: 554 16324 7.11124 98.944 -5.8595 16384.9 -14.2066 81.3694 -29.3776 16468 GPRESSURE: 554 -3389.44 -40.2687 33.421 -72.3333 -3651.4 88.7377 -25.1127 94.1454 -3768.24 ENERGY: 554 185.5583 598.5693 1694.5654 20.5822 -240419.0561 19696.3452 53.5456 0.0000 0.0000 -218169.8900 0.0000 -218169.8900 -218169.8900 0.0000 16392.2990 -3603.0250 609237.9502 16392.2990 -3603.0250 PRESSURE: 555 16337.6 15.7961 110.356 4.03675 16396.4 -8.34335 93.4817 -23.7119 16451.7 GPRESSURE: 555 -3385.26 -32.7716 41.402 -60.9824 -3644.84 94.9435 -13.6203 99.4961 -3789.73 ENERGY: 555 256.9789 628.5939 1694.1978 23.0527 -240479.2277 19688.3872 53.3655 0.0000 0.0000 -218134.6519 0.0000 -218134.6519 -218134.6519 0.0000 16395.2373 -3606.6103 609237.9502 16395.2373 -3606.6103 LINE MINIMIZER BRACKET: DX 0.000891437 0.000891437 DU -117.752 35.2382 DUDX -218037 -46247.1 124736 PRESSURE: 556 16328.3 9.91535 102.04 -2.73015 16388.5 -12.8155 84.6536 -28.04 16464.1 GPRESSURE: 556 -3387.8 -37.7257 35.5342 -68.7388 -3649.16 90.1614 -22.0668 95.3449 -3773.43 ENERGY: 556 195.0107 603.7265 1694.2631 20.9754 -240436.1858 19693.2489 53.4801 0.0000 0.0000 -218175.4811 0.0000 -218175.4811 -218175.4811 0.0000 16393.6227 -3603.4638 609237.9502 16393.6227 -3603.4638 LINE MINIMIZER BRACKET: DX 0.000240312 0.000651125 DU -5.59105 40.8292 DUDX -46247.1 -83.0379 124736 LINE MINIMIZER REDUCING GRADIENT FROM 248794 TO 248.794 PRESSURE: 557 16308.9 -11.0034 102.034 -22.3976 16374.5 -11.1105 85.0322 -26.4344 16447.8 GPRESSURE: 557 -3420.08 -68.0015 28.4735 -92.6818 -3678.65 88.0428 -17.9849 91.8762 -3799.19 ENERGY: 557 170.9540 588.0839 1692.4039 20.3680 -240512.8028 19683.3592 53.0837 0.0000 0.0000 -218304.5500 0.0000 -218304.5500 -218304.5500 0.0000 16377.0380 -3632.6398 609237.9502 16377.0380 -3632.6398 PRESSURE: 558 16285.1 -30.3894 101.423 -40.5372 16357 -11.2352 84.8093 -26.6557 16429.3 GPRESSURE: 558 -3456.56 -96.0424 21.8269 -114.43 -3711.86 84.9325 -13.4926 87.812 -3829.66 ENERGY: 558 204.4380 601.9797 1692.7767 26.6462 -240581.6895 19682.1766 52.8506 0.0000 0.0000 -218320.8217 0.0000 -218320.8217 -218320.8217 0.0000 16357.1273 -3666.0229 609237.9502 16357.1273 -3666.0229 PRESSURE: 559 16257.1 -48.5343 99.9763 -57.4333 16336 -12.8664 83.7528 -28.3774 16409.4 GPRESSURE: 559 -3496.58 -122.186 15.0523 -134.083 -3748.04 80.9425 -8.99628 83.3713 -3863.86 ENERGY: 559 296.7507 645.0612 1695.2696 36.9140 -240642.7213 19690.2220 52.7804 0.0000 0.0000 -218225.7234 0.0000 -218225.7234 -218225.7234 0.0000 16334.1348 -3702.8257 609237.9502 16334.1348 -3702.8257 LINE MINIMIZER BRACKET: DX 0.000747498 0.000747498 DU -16.2717 95.0983 DUDX -97202.5 51211.5 195093 PRESSURE: 560 16293.9 -23.666 101.683 -34.2513 16363.5 -10.9799 84.934 -26.3666 16436 GPRESSURE: 560 -3444.19 -84.8643 27.0691 -106.669 -3702.68 86.3241 -11.2097 91.7499 -3823.49 TIMING: 560 CPU: 1.92524, 0.00313187/step Wall: 1.92524, 0.00313187/step, 0.00125275 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 185.9876 593.5985 1692.3603 23.8732 -240558.4066 19681.5559 52.9139 0.0000 0.0000 -218328.1171 0.0000 -218328.1171 -218328.1171 0.0000 16364.4630 -3656.7876 609237.9502 16364.4630 -3656.7876 LINE MINIMIZER BRACKET: DX 0.00048523 0.000262268 DU -23.5671 7.29536 DUDX -97202.5 -837.112 51211.5 PRESSURE: 561 16293 -24.3548 101.656 -34.8954 16362.9 -10.9948 84.9211 -26.3832 16435.3 GPRESSURE: 561 -3445.49 -85.8556 26.8332 -107.439 -3703.87 86.2092 -11.05 91.6043 -3824.57 ENERGY: 561 187.5003 594.2484 1692.3884 24.1262 -240560.7669 19681.5696 52.9067 0.0000 0.0000 -218328.0273 0.0000 -218328.0273 -218328.0273 0.0000 16363.7523 -3657.9747 609237.9502 16363.7523 -3657.9747 LINE MINIMIZER BRACKET: DX 0.00048523 2.62268e-05 DU -23.5671 0.0897559 DUDX -97202.5 -837.112 4352.83 PRESSURE: 562 16293.8 -23.7457 101.684 -34.3248 16363.5 -10.9865 84.9381 -26.3735 16435.9 GPRESSURE: 562 -3444.31 -84.976 27.0467 -106.759 -3702.8 86.3069 -11.1903 91.73 -3823.6 ENERGY: 562 186.1356 593.6618 1692.3630 23.8983 -240558.6242 19681.5620 52.9132 0.0000 0.0000 -218328.0903 0.0000 -218328.0903 -218328.0903 0.0000 16364.3968 -3656.9026 609237.9502 16364.3968 -3656.9026 LINE MINIMIZER BRACKET: DX 0.00048523 2.62268e-06 DU -23.5671 0.026812 DUDX -97202.5 -837.112 -318.032 PRESSURE: 563 16293.9 -23.666 101.683 -34.2513 16363.5 -10.98 84.934 -26.3665 16436 GPRESSURE: 563 -3444.19 -84.8644 27.069 -106.669 -3702.68 86.3241 -11.2098 91.75 -3823.49 ENERGY: 563 185.9876 593.5984 1692.3603 23.8732 -240558.4062 19681.5558 52.9139 0.0000 0.0000 -218328.1168 0.0000 -218328.1168 -218328.1168 0.0000 16364.4629 -3656.7877 609237.9502 16364.4629 -3656.7877 LINE MINIMIZER REDUCING GRADIENT FROM 163306 TO 163.306 PRESSURE: 564 16328.7 -6.32649 97.5199 -15.5928 16379.7 6.61031 80.7645 -9.01036 16453.2 GPRESSURE: 564 -3404.1 -55.4245 19.4094 -80.7881 -3696.69 105.813 -19.0491 110.494 -3806.05 ENERGY: 564 198.9104 575.7045 1692.0312 21.8703 -240630.0258 19667.0000 52.5495 0.0000 0.0000 -218421.9599 0.0000 -218421.9599 -218421.9599 0.0000 16387.2142 -3635.6144 609237.9502 16387.2142 -3635.6144 PRESSURE: 565 16354 12.3712 92.3377 4.42168 16390.3 22.7562 75.5745 6.90611 16464.9 GPRESSURE: 565 -3374.89 -26.1053 11.0886 -54.4367 -3696.91 124.891 -27.2924 128.749 -3794.78 ENERGY: 565 300.8060 602.0640 1693.5822 23.4478 -240695.1557 19660.3769 52.3951 0.0000 0.0000 -218362.4836 0.0000 -218362.4836 -218362.4836 0.0000 16403.0559 -3622.1913 609237.9502 16403.0559 -3622.1913 LINE MINIMIZER BRACKET: DX 0.00105178 0.00105178 DU -93.843 59.4763 DUDX -163306 -15858.1 127796 PRESSURE: 566 16331.9 -4.31519 97.0039 -13.4378 16381.1 8.45058 80.2479 -7.19735 16454.8 GPRESSURE: 566 -3400.35 -52.1877 18.5309 -77.9029 -3696.41 107.932 -19.9418 112.512 -3804.52 ENERGY: 566 205.7611 576.3803 1692.1084 21.8989 -240637.4674 19665.8890 52.5224 0.0000 0.0000 -218422.9074 0.0000 -218422.9074 -218422.9074 0.0000 16389.2897 -3633.7603 609237.9502 16389.2897 -3633.7603 LINE MINIMIZER BRACKET: DX 0.000115178 0.000936601 DU -0.947533 60.4238 DUDX -15858.1 -35.3478 127796 LINE MINIMIZER REDUCING GRADIENT FROM 156098 TO 156.098 PRESSURE: 567 16273.4 -30.2491 100.277 -37.8824 16328.5 5.80861 83.9347 -9.97019 16415.7 GPRESSURE: 567 -3471.16 -73.9374 24.4275 -97.9319 -3755.65 100.218 -17.7258 110.55 -3855.24 ENERGY: 567 194.4935 587.3582 1692.5273 20.5342 -240733.6075 19652.9429 52.2399 0.0000 0.0000 -218533.5116 0.0000 -218533.5116 -218533.5116 0.0000 16339.1927 -3694.0150 609237.9502 16339.1927 -3694.0150 PRESSURE: 568 16205.4 -60.1429 100.411 -66.2916 16274.6 2.09354 84.4835 -13.8152 16370.8 GPRESSURE: 568 -3550.54 -101.215 28.3494 -123.753 -3817.28 91.7147 -17.1903 107.79 -3914.81 ENERGY: 568 271.5302 638.6294 1696.2846 27.8197 -240820.9134 19651.4444 52.1603 0.0000 0.0000 -218483.0448 0.0000 -218483.0448 -218483.0448 0.0000 16283.5951 -3760.8766 609237.9502 16283.5951 -3760.8766 LINE MINIMIZER BRACKET: DX 0.00122866 0.00122866 DU -110.604 50.4668 DUDX -156098 -23740.2 104969 PRESSURE: 569 16261.6 -35.4632 100.589 -42.8246 16318.8 5.24015 84.3244 -10.5629 16407.9 GPRESSURE: 569 -3485.06 -78.4979 25.3312 -102.212 -3766.74 98.7586 -17.4546 110.127 -3865.49 ENERGY: 569 201.9758 593.6735 1693.2226 21.1419 -240750.1775 19651.7998 52.2102 0.0000 0.0000 -218536.1538 0.0000 -218536.1538 -218536.1538 0.0000 16329.4297 -3705.7629 609237.9502 16329.4297 -3705.7629 LINE MINIMIZER BRACKET: DX 0.000225015 0.00100365 DU -2.64212 53.109 DUDX -23740.2 242.413 104969 PRESSURE: 570 16262.8 -34.9287 100.556 -42.3177 16319.7 5.3028 84.2839 -10.4977 16408.7 GPRESSURE: 570 -3483.67 -78.0253 25.237 -101.77 -3765.63 98.9087 -17.4856 110.172 -3864.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 201.0946 592.9722 1693.1482 21.0677 -240748.5736 19651.9021 52.2128 0.0000 0.0000 -218536.1760 0.0000 -218536.1760 -218536.1760 0.0000 16330.4119 -3704.5803 609237.9502 16330.4119 -3704.5803 LINE MINIMIZER BRACKET: DX 0.000202513 2.25015e-05 DU -2.6644 0.0222786 DUDX -23740.2 -2155.32 242.413 PRESSURE: 571 16262.4 -35.1147 100.567 -42.4956 16319.4 5.28557 84.2985 -10.516 16408.4 GPRESSURE: 571 -3484.14 -78.1892 25.2683 -101.927 -3766 98.8612 -17.4738 110.162 -3864.81 ENERGY: 571 201.3932 593.2109 1693.1736 21.0928 -240749.1275 19651.8684 52.2119 0.0000 0.0000 -218536.1768 0.0000 -218536.1768 -218536.1768 0.0000 16330.0755 -3704.9856 609237.9502 16330.0755 -3704.9856 LINE MINIMIZER BRACKET: DX 7.7093e-06 1.47922e-05 DU -0.000712729 0.0229914 DUDX -2155.32 -1333.62 242.413 LINE MINIMIZER REDUCING GRADIENT FROM 220062 TO 220.062 PRESSURE: 572 16258.7 -31.5342 86.2534 -37.4014 16321.6 0.606601 70.8209 -15.1502 16430.5 GPRESSURE: 572 -3495.79 -80.4212 12.4649 -93.5661 -3764.58 91.7453 -25.2037 106.461 -3856.63 ENERGY: 572 179.2607 598.8872 1693.1410 21.1439 -240850.7206 19642.7048 51.9367 0.0000 0.0000 -218663.6463 0.0000 -218663.6463 -218663.6463 0.0000 16336.9324 -3705.6645 609237.9502 16336.9324 -3705.6645 PRESSURE: 573 16250.8 -28.0395 70.6295 -32.3936 16320.7 -1.15115 56.0341 -16.8578 16450.8 GPRESSURE: 573 -3511.95 -83.4892 -1.64206 -86.8728 -3768.18 88.8041 -34.3443 106.854 -3849.88 ENERGY: 573 240.3197 634.1437 1695.1659 26.0991 -240941.8745 19646.8179 51.8106 0.0000 0.0000 -218647.5176 0.0000 -218647.5176 -218647.5176 0.0000 16340.7837 -3710.0014 609237.9502 16340.7837 -3710.0014 LINE MINIMIZER BRACKET: DX 0.000908303 0.000908303 DU -127.47 16.1287 DUDX -220062 -60413.5 97565.3 PRESSURE: 574 16256.1 -30.1651 80.3559 -35.448 16321.6 -0.447594 65.2462 -16.1841 16438.6 GPRESSURE: 574 -3501.56 -81.5332 7.13313 -90.8273 -3765.32 90.0521 -28.6026 106.063 -3853.8 ENERGY: 574 193.0577 608.9890 1693.7227 22.4472 -240887.1979 19642.6971 51.8703 0.0000 0.0000 -218674.4138 0.0000 -218674.4138 -218674.4138 0.0000 16338.7639 -3706.8970 609237.9502 16338.7639 -3706.8970 LINE MINIMIZER BRACKET: DX 0.000350988 0.000557315 DU -10.7676 26.8963 DUDX -60413.5 941.881 97565.3 PRESSURE: 575 16256.4 -30.3023 80.954 -35.6434 16321.6 -0.358316 65.812 -16.0981 16437.8 GPRESSURE: 575 -3500.95 -81.418 7.67165 -91.092 -3765.21 90.1972 -28.2586 106.073 -3854.07 ENERGY: 575 191.1202 607.7717 1693.6515 22.2832 -240883.5942 19642.6092 51.8759 0.0000 0.0000 -218674.2824 0.0000 -218674.2824 -218674.2824 0.0000 16338.6072 -3706.7427 609237.9502 16338.6072 -3706.7427 LINE MINIMIZER BRACKET: DX 3.50988e-05 0.000557315 DU -0.131436 26.8963 DUDX -5189.88 941.881 97565.3 PRESSURE: 576 16256.1 -30.1775 80.4259 -35.4647 16321.6 -0.433848 65.3137 -16.1715 16438.5 GPRESSURE: 576 -3501.5 -81.5211 7.19518 -90.8521 -3765.3 90.0738 -28.5564 106.067 -3853.83 ENERGY: 576 192.8574 608.8645 1693.7154 22.4304 -240886.8050 19642.6852 51.8709 0.0000 0.0000 -218674.3812 0.0000 -218674.3812 -218674.3812 0.0000 16338.7538 -3706.8766 609237.9502 16338.7538 -3706.8766 LINE MINIMIZER BRACKET: DX 3.52695e-06 0.000557315 DU -0.0326736 26.8963 DUDX 325.642 941.881 97565.3 PRESSURE: 577 16256.1 -30.1653 80.3559 -35.4483 16321.6 -0.447725 65.2463 -16.1847 16438.6 GPRESSURE: 577 -3501.56 -81.5332 7.13318 -90.8275 -3765.32 90.0519 -28.6026 106.062 -3853.8 ENERGY: 577 193.0576 608.9888 1693.7227 22.4472 -240887.1978 19642.6971 51.8703 0.0000 0.0000 -218674.4141 0.0000 -218674.4141 -218674.4141 0.0000 16338.7638 -3706.8970 609237.9502 16338.7638 -3706.8970 LINE MINIMIZER REDUCING GRADIENT FROM 216733 TO 216.733 PRESSURE: 578 16270.5 -20.4755 80.5532 -24.3227 16322 -7.73373 66.464 -23.2144 16449.1 GPRESSURE: 578 -3491.25 -72.7939 6.8731 -77.8301 -3775.69 83.5468 -25.633 97.8612 -3864.37 ENERGY: 578 184.7615 593.5099 1691.9501 21.2352 -240993.4710 19646.1594 51.5064 0.0000 0.0000 -218804.3485 0.0000 -218804.3485 -218804.3485 0.0000 16347.2011 -3710.4386 609237.9502 16347.2011 -3710.4386 PRESSURE: 579 16280.2 -12.0299 81.9482 -14.4414 16323.1 -16.1352 68.8709 -31.3568 16458.6 GPRESSURE: 579 -3486.42 -65.1047 8.18807 -65.806 -3785.39 76.5746 -20.1402 89.6248 -3875.26 ENERGY: 579 236.5937 605.9192 1692.8598 23.9524 -241089.9260 19661.9535 51.2978 0.0000 0.0000 -218817.3496 0.0000 -218817.3496 -218817.3496 0.0000 16353.9639 -3715.6895 609237.9502 16353.9639 -3715.6895 PRESSURE: 580 16285.9 -5.11505 84.4867 -6.08962 16324.9 -25.727 72.4079 -40.6993 16467.3 GPRESSURE: 580 -3488.97 -53.1633 8.64971 -53.9796 -3787.61 61.0835 -6.37074 76.0134 -3883.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 347.9464 646.5434 1694.8423 31.5521 -241176.3689 19690.6365 51.2430 0.0000 0.0000 -218713.6053 0.0000 -218713.6053 -218713.6053 0.0000 16359.3733 -3720.0694 609237.9502 16359.3733 -3720.0694 LINE MINIMIZER BRACKET: DX 0.000865949 0.000865949 DU -13.0011 103.744 DUDX -82414.2 51754.7 183569 PRESSURE: 581 16277 -15.059 81.236 -18.0273 16322.7 -12.8144 67.7651 -28.1411 16454.9 GPRESSURE: 581 -3489.25 -62.1409 5.32236 -69.0799 -3775.37 71.2323 -16.2889 87.1233 -3869.35 ENERGY: 581 209.3440 597.5683 1692.2813 22.3764 -241053.6697 19654.3217 51.3600 0.0000 0.0000 -218826.4180 0.0000 -218826.4180 -218826.4180 0.0000 16351.5272 -3711.3213 609237.9502 16351.5272 -3711.3213 LINE MINIMIZER BRACKET: DX 0.000530334 0.000335615 DU -22.0695 9.06839 DUDX -82414.2 -359.721 51754.7 PRESSURE: 582 16277.4 -14.7426 81.293 -17.6545 16322.7 -13.1403 67.861 -28.4569 16455.2 GPRESSURE: 582 -3489.09 -61.8536 5.37084 -68.6191 -3775.76 70.9626 -16.0661 86.8158 -3869.79 ENERGY: 582 211.6575 598.1833 1692.3295 22.5028 -241057.3888 19654.9839 51.3527 0.0000 0.0000 -218826.3791 0.0000 -218826.3791 -218826.3791 0.0000 16351.7703 -3711.5468 609237.9502 16351.7703 -3711.5468 LINE MINIMIZER BRACKET: DX 0.000530334 3.35615e-05 DU -22.0695 0.0389228 DUDX -82414.2 -359.721 4836.24 PRESSURE: 583 16277.1 -15.0197 81.2521 -17.9798 16322.7 -12.8426 67.7856 -28.1671 16454.9 GPRESSURE: 583 -3489.23 -62.1044 5.33914 -69.0203 -3775.41 71.2092 -16.2504 87.1001 -3869.41 ENERGY: 583 209.6131 597.6388 1692.2869 22.3911 -241054.1119 19654.3948 51.3592 0.0000 0.0000 -218826.4282 0.0000 -218826.4282 -218826.4282 0.0000 16351.5539 -3711.3515 609237.9502 16351.5539 -3711.3515 LINE MINIMIZER BRACKET: DX 3.97271e-06 2.95888e-05 DU -0.0102392 0.0491619 DUDX -359.721 255.395 4836.24 PRESSURE: 584 16277 -15.0227 81.2509 -17.9844 16322.7 -12.8483 67.7831 -28.174 16454.9 GPRESSURE: 584 -3489.24 -62.1059 5.33804 -69.0263 -3775.42 71.2028 -16.2591 87.0921 -3869.39 ENERGY: 584 209.5862 597.6317 1692.2863 22.3896 -241054.0688 19654.3837 51.3593 0.0000 0.0000 -218826.4322 0.0000 -218826.4322 -218826.4322 0.0000 16351.5493 -3711.3506 609237.9502 16351.5493 -3711.3506 LINE MINIMIZER BRACKET: DX 3.57544e-06 3.97271e-07 DU -0.0142353 0.00399614 DUDX -359.721 194.156 255.395 LINE MINIMIZER REDUCING GRADIENT FROM 205128 TO 205.128 PRESSURE: 585 16285.6 -20.1686 65.082 -21.5449 16324.5 -3.18891 52.8097 -18.2778 16455.7 GPRESSURE: 585 -3495.86 -77.9998 -12.6249 -79.266 -3781.19 80.8138 -31.7467 102.51 -3879.56 ENERGY: 585 182.0012 588.8507 1690.9710 21.2897 -241154.6526 19665.6956 51.0969 0.0000 0.0000 -218954.7476 0.0000 -218954.7476 -218954.7476 0.0000 16355.2656 -3718.8718 609237.9502 16355.2656 -3718.8718 PRESSURE: 586 16290.4 -27.8615 47.0004 -27.6534 16325.5 3.45672 35.9211 -11.3933 16454.9 GPRESSURE: 586 -3505.89 -96.3329 -32.9402 -92.3793 -3788.56 87.6112 -49.4277 115.06 -3890.59 ENERGY: 586 212.3087 612.7282 1690.5504 22.6989 -241246.4317 19688.2781 51.0057 0.0000 0.0000 -218968.8618 0.0000 -218968.8618 -218968.8618 0.0000 16356.9436 -3728.3459 609237.9502 16356.9436 -3728.3459 PRESSURE: 587 16292 -37.8902 26.8459 -36.0969 16326 7.21425 16.9579 -7.39914 16452.5 GPRESSURE: 587 -3518.79 -116.679 -55.5887 -108.031 -3797.39 91.6053 -69.3014 124.752 -3902.58 ENERGY: 587 300.4961 668.2694 1691.2400 27.2766 -241329.1628 19722.5819 51.0855 0.0000 0.0000 -218868.2132 0.0000 -218868.2132 -218868.2132 0.0000 16356.8265 -3739.5869 609237.9502 16356.8265 -3739.5869 LINE MINIMIZER BRACKET: DX 0.000903835 0.000903835 DU -14.1141 100.649 DUDX -79121.7 46934.9 173761 PRESSURE: 588 16289 -24.7018 54.0205 -25.0858 16325.3 1.30588 42.4908 -13.6364 16455.3 GPRESSURE: 588 -3501.75 -89.1655 -25.0227 -87.1197 -3785.62 85.378 -42.5463 110.652 -3886.36 ENERGY: 588 194.1522 599.9794 1690.5923 21.8514 -241213.0347 19678.4590 51.0197 0.0000 0.0000 -218976.9806 0.0000 -218976.9806 -218976.9806 0.0000 16356.5392 -3724.5759 609237.9502 16356.5392 -3724.5759 LINE MINIMIZER BRACKET: DX 0.000564739 0.000339096 DU -22.233 8.11886 DUDX -79121.7 -535.092 46934.9 PRESSURE: 589 16289.2 -25.0094 53.3225 -25.3361 16325.3 1.5436 41.8374 -13.3903 16455.3 GPRESSURE: 589 -3502.13 -89.874 -25.8106 -87.634 -3785.88 85.6226 -43.2303 111.113 -3886.76 ENERGY: 589 195.6009 601.0464 1690.5815 21.9180 -241216.3723 19679.3729 51.0172 0.0000 0.0000 -218976.8354 0.0000 -218976.8354 -218976.8354 0.0000 16356.6089 -3724.9238 609237.9502 16356.6089 -3724.9238 LINE MINIMIZER BRACKET: DX 0.000564739 3.39096e-05 DU -22.233 0.145223 DUDX -79121.7 -535.092 4196.7 PRESSURE: 590 16289.1 -24.7352 53.9454 -25.115 16325.2 1.33885 42.4209 -13.6013 16455.3 GPRESSURE: 590 -3501.78 -89.2448 -25.1061 -87.1751 -3785.66 85.415 -42.6207 110.708 -3886.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 194.2934 600.0841 1690.5912 21.8579 -241213.3783 19678.5423 51.0195 0.0000 0.0000 -218976.9901 0.0000 -218976.9901 -218976.9901 0.0000 16356.5402 -3724.6155 609237.9502 16356.5402 -3724.6155 LINE MINIMIZER BRACKET: DX 3.39096e-06 3.05186e-05 DU -0.0094122 0.154635 DUDX -535.092 -62.1526 4196.7 LINE MINIMIZER REDUCING GRADIENT FROM 238670 TO 238.67 PRESSURE: 591 16301.3 -18.1987 67.677 -16.536 16343.6 -12.3413 57.8761 -27.3092 16465.4 GPRESSURE: 591 -3505.97 -88.8725 -5.61358 -80.1206 -3785.1 71.7756 -21.5194 99.7438 -3883.44 ENERGY: 591 192.8633 594.5698 1690.6626 21.8775 -241347.6687 19705.7845 50.8477 0.0000 0.0000 -219091.0633 0.0000 -219091.0633 -219091.0633 0.0000 16370.0876 -3724.8388 609237.9502 16370.0876 -3724.8388 PRESSURE: 592 16305.6 -15.6381 82.7509 -11.9334 16354.9 -31.1698 74.6755 -46.1617 16469 GPRESSURE: 592 -3517.2 -90.5766 15.0371 -75.6338 -3792.87 53.8114 1.13504 84.8379 -3887.39 ENERGY: 592 342.0376 632.6852 1694.4112 26.0109 -241469.6678 19750.6593 50.9628 0.0000 0.0000 -218972.9008 0.0000 -218972.9008 -218972.9008 0.0000 16376.5118 -3732.4861 609237.9502 16376.5118 -3732.4861 LINE MINIMIZER BRACKET: DX 0.000969625 0.000969625 DU -114.073 118.163 DUDX -238670 2530.23 238617 PRESSURE: 593 16300.4 -18.7281 66.2309 -17.2686 16342.1 -10.7145 56.256 -25.681 16464.7 GPRESSURE: 593 -3505.24 -88.8161 -7.62733 -80.7178 -3784.78 73.2846 -23.7057 100.994 -3883.4 ENERGY: 593 186.1071 593.1382 1690.5080 21.6758 -241334.8123 19702.2787 50.8517 0.0000 0.0000 -219090.2528 0.0000 -219090.2528 -219090.2528 0.0000 16369.0524 -3724.4762 609237.9502 16369.0524 -3724.4762 LINE MINIMIZER BRACKET: DX 9.69625e-05 0.000969625 DU -0.810483 118.163 DUDX -21734.9 2530.23 238617 PRESSURE: 594 16301.2 -18.2816 67.5143 -16.6414 16343.4 -12.1092 57.6923 -27.0769 16465.3 GPRESSURE: 594 -3505.88 -88.8467 -5.84369 -80.1705 -3785.08 71.9381 -21.7661 99.8964 -3883.43 ENERGY: 594 191.9868 594.3395 1690.6409 21.8518 -241346.1906 19705.3606 50.8478 0.0000 0.0000 -219091.1632 0.0000 -219091.1632 -219091.1632 0.0000 16369.9588 -3724.7957 609237.9502 16369.9588 -3724.7957 LINE MINIMIZER BRACKET: DX 8.56971e-05 1.12654e-05 DU -0.910362 0.0998788 DUDX -21734.9 -526.508 2530.23 PRESSURE: 595 16301.2 -18.2754 67.5305 -16.6336 16343.4 -12.1345 57.7099 -27.1039 16465.3 GPRESSURE: 595 -3505.89 -88.8462 -5.82082 -80.1623 -3785.09 71.9147 -21.741 99.8746 -3883.43 ENERGY: 595 192.0719 594.3576 1690.6429 21.8543 -241346.3598 19705.3992 50.8478 0.0000 0.0000 -219091.1862 0.0000 -219091.1862 -219091.1862 0.0000 16369.9681 -3724.8027 609237.9502 16369.9681 -3724.8027 LINE MINIMIZER BRACKET: DX 1.12654e-06 1.01389e-05 DU -0.0229597 0.122839 DUDX -526.508 -247.793 2530.23 PRESSURE: 596 16301.2 -18.2668 67.5406 -16.6227 16343.4 -12.149 57.7227 -27.1183 16465.3 GPRESSURE: 596 -3505.9 -88.8434 -5.8032 -80.1545 -3785.08 71.8967 -21.721 99.8648 -3883.43 ENERGY: 596 192.1487 594.3739 1690.6446 21.8566 -241346.4851 19705.4440 50.8478 0.0000 0.0000 -219091.1695 0.0000 -219091.1695 -219091.1695 0.0000 16369.9839 -3724.8021 609237.9502 16369.9839 -3724.8021 LINE MINIMIZER BRACKET: DX 1.12654e-06 1.01389e-06 DU -0.0229597 0.0166508 DUDX -526.508 -247.793 3.14364 LINE MINIMIZER REDUCING GRADIENT FROM 177281 TO 177.281 PRESSURE: 597 16319.2 -14.2073 57.9576 -10.8607 16357.3 -15.1863 49.4104 -30.2592 16481.9 GPRESSURE: 597 -3493.87 -78.9227 -18.7505 -71.5759 -3780.66 67.1092 -34.488 97.4889 -3868.78 ENERGY: 597 190.2915 581.8156 1691.2580 20.0469 -241465.8653 19723.5546 50.5831 0.0000 0.0000 -219208.3156 0.0000 -219208.3156 -219208.3156 0.0000 16386.1228 -3714.4401 609237.9502 16386.1228 -3714.4401 PRESSURE: 598 16330.5 -9.07889 46.8736 -4.03106 16368.5 -18.078 39.5977 -33.2527 16496.2 GPRESSURE: 598 -3490.19 -68.9554 -32.4738 -63.8872 -3779.81 62.5201 -48.1284 95.5987 -3856.62 ENERGY: 598 259.4978 603.1212 1694.7223 24.6176 -241577.5678 19753.5057 50.5125 0.0000 0.0000 -219191.5907 0.0000 -219191.5907 -219191.5907 0.0000 16398.3917 -3708.8747 609237.9502 16398.3917 -3708.8747 LINE MINIMIZER BRACKET: DX 0.00103466 0.00103466 DU -117.146 16.7249 DUDX -177281 -48977.7 81410.5 PRESSURE: 599 16324.2 -12.4113 54.011 -8.42476 16361.8 -16.2694 45.9405 -31.3799 16487.5 GPRESSURE: 599 -3491.51 -75.1499 -23.7978 -68.5403 -3779.93 65.3722 -39.4865 96.7346 -3863.95 ENERGY: 599 207.7606 585.9041 1692.2782 21.0399 -241508.8332 19733.3779 50.5338 0.0000 0.0000 -219217.9386 0.0000 -219217.9386 -219217.9386 0.0000 16391.1646 -3711.7953 609237.9502 16391.1646 -3711.7953 LINE MINIMIZER BRACKET: DX 0.00038896 0.000645705 DU -9.62293 26.3479 DUDX -48977.7 -209.898 81410.5 PRESSURE: 600 16324.9 -12.093 53.3333 -8.0015 16362.5 -16.4359 45.3425 -31.5544 16488.5 GPRESSURE: 600 -3489.06 -74.7114 -24.665 -69.0267 -3782.75 62.5021 -37.1621 96.0235 -3863.36 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00313425 s/step 0.018138 days/ns 211.535 MB memory TIMING: 600 CPU: 2.05084, 0.00314004/step Wall: 2.05084, 0.00314004/step, 0.00122113 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 211.6475 587.0450 1692.4837 21.2902 -241515.7741 19735.1746 50.5282 0.0000 0.0000 -219217.6049 0.0000 -219217.6049 -219217.6049 0.0000 16391.9648 -3711.7222 609237.9502 16391.9648 -3711.7222 LINE MINIMIZER BRACKET: DX 0.00038896 6.45705e-05 DU -9.62293 0.333692 DUDX -48977.7 -209.898 7923.9 PRESSURE: 601 16324.3 -12.3793 53.94 -8.38229 16361.9 -16.2756 45.8776 -31.3875 16487.6 GPRESSURE: 601 -3489.32 -75.2761 -23.9062 -69.4698 -3782.81 62.7545 -36.4116 96.1269 -3864.06 ENERGY: 601 208.1366 586.0121 1692.2983 21.0639 -241509.5141 19733.5589 50.5332 0.0000 0.0000 -219217.9111 0.0000 -219217.9111 -219217.9111 0.0000 16391.2485 -3712.0656 609237.9502 16391.2485 -3712.0656 LINE MINIMIZER BRACKET: DX 0.00038896 6.45705e-06 DU -9.62293 0.0274528 DUDX -48977.7 -209.898 602.639 PRESSURE: 602 16324.2 -12.4087 54.0073 -8.4221 16361.8 -16.2658 45.9379 -31.3772 16487.6 GPRESSURE: 602 -3489.34 -75.3331 -23.8265 -69.5168 -3782.81 62.7742 -36.3295 96.1299 -3864.12 ENERGY: 602 207.7981 585.9146 1692.2802 21.0423 -241508.8332 19733.3973 50.5337 0.0000 0.0000 -219217.8669 0.0000 -219217.8669 -219217.8669 0.0000 16391.1859 -3712.0925 609237.9502 16391.1859 -3712.0925 LINE MINIMIZER BRACKET: DX 0.00038896 6.45705e-07 DU -9.62293 0.0716823 DUDX -48977.7 -209.898 -129.242 PRESSURE: 603 16324.2 -12.4097 54.0098 -8.42436 16361.8 -16.2691 45.94 -31.3804 16487.5 GPRESSURE: 603 -3489.35 -75.3373 -23.8198 -69.5236 -3782.82 62.772 -36.3224 96.1262 -3864.15 ENERGY: 603 207.7606 585.9039 1692.2782 21.0399 -241508.8249 19733.3781 50.5338 0.0000 0.0000 -219217.9305 0.0000 -219217.9305 -219217.9305 0.0000 16391.1651 -3712.1094 609237.9502 16391.1651 -3712.1094 LINE MINIMIZER REDUCING GRADIENT FROM 190753 TO 190.753 PRESSURE: 604 16318.9 -12.3 56.4961 -5.84536 16360.2 -8.66483 49.1963 -23.8268 16503 GPRESSURE: 604 -3506.59 -78.1673 -21.6701 -64.5689 -3791.16 69.1063 -32.8946 101.063 -3856.52 ENERGY: 604 185.3301 599.8089 1694.0942 25.3614 -241662.1500 19764.3963 50.2132 0.0000 0.0000 -219342.9459 0.0000 -219342.9459 -219342.9459 0.0000 16394.0197 -3718.0909 609237.9502 16394.0197 -3718.0909 PRESSURE: 605 16305.2 -8.52177 60.8909 0.399055 16355.4 -0.915985 54.3582 -16.1277 16519.6 GPRESSURE: 605 -3532.37 -77.7929 -16.7323 -57.5758 -3804.32 74.7571 -26.7428 106.211 -3849.44 ENERGY: 605 258.7788 670.6012 1698.6384 37.4399 -241803.3113 19814.7648 50.1463 0.0000 0.0000 -219272.9419 0.0000 -219272.9419 -219272.9419 0.0000 16393.3866 -3728.7102 609237.9502 16393.3866 -3728.7102 LINE MINIMIZER BRACKET: DX 0.00116836 0.00116836 DU -125.015 70.004 DUDX -190753 -22839.5 144872 PRESSURE: 606 16317.5 -12.0094 56.9844 -5.21506 16359.7 -7.6155 49.7908 -22.7842 16505.2 GPRESSURE: 606 -3509.64 -78.3306 -21.1675 -63.7396 -3792.65 69.8991 -32.2169 101.736 -3855.51 ENERGY: 606 189.7086 606.1343 1694.5999 26.6003 -241682.3147 19770.1704 50.1890 0.0000 0.0000 -219344.9123 0.0000 -219344.9123 -219344.9123 0.0000 16394.1454 -3719.2668 609237.9502 16394.1454 -3719.2668 LINE MINIMIZER BRACKET: DX 0.000161225 0.00100713 DU -1.96637 71.9703 DUDX -22839.5 233.631 144872 PRESSURE: 607 16317.6 -12.0395 56.9427 -5.27936 16359.8 -7.72105 49.7374 -22.8885 16505 GPRESSURE: 607 -3509.33 -78.3145 -21.212 -63.8253 -3792.52 69.8204 -32.2795 101.668 -3855.63 ENERGY: 607 189.1891 605.4425 1694.5465 26.4698 -241680.3798 19769.5708 50.1912 0.0000 0.0000 -219344.9700 0.0000 -219344.9700 -219344.9700 0.0000 16394.1190 -3719.1616 609237.9502 16394.1190 -3719.1616 LINE MINIMIZER BRACKET: DX 0.000145102 1.61225e-05 DU -2.02408 0.0577189 DUDX -22839.5 -2085.39 233.631 PRESSURE: 608 16317.6 -12.0367 56.9516 -5.27085 16359.8 -7.70249 49.7485 -22.8728 16505 GPRESSURE: 608 -3509.39 -78.3198 -21.2045 -63.8114 -3792.54 69.8332 -32.266 101.678 -3855.59 ENERGY: 608 189.2834 605.5690 1694.5563 26.4937 -241680.6900 19769.6797 50.1908 0.0000 0.0000 -219344.9171 0.0000 -219344.9171 -219344.9171 0.0000 16394.1317 -3719.1716 609237.9502 16394.1317 -3719.1716 LINE MINIMIZER BRACKET: DX 0.000145102 2.96728e-06 DU -2.02408 0.052844 DUDX -22839.5 -2085.39 -1658.37 PRESSURE: 609 16317.6 -12.0395 56.9426 -5.27938 16359.8 -7.72103 49.7374 -22.8884 16505 GPRESSURE: 609 -3509.33 -78.3145 -21.212 -63.8253 -3792.52 69.8204 -32.2795 101.669 -3855.63 ENERGY: 609 189.1891 605.4425 1694.5465 26.4698 -241680.3801 19769.5708 50.1912 0.0000 0.0000 -219344.9702 0.0000 -219344.9702 -219344.9702 0.0000 16394.1188 -3719.1618 609237.9502 16394.1188 -3719.1618 LINE MINIMIZER REDUCING GRADIENT FROM 195107 TO 195.107 PRESSURE: 610 16335.4 -6.02077 63.7387 3.1619 16367.9 -9.14365 57.3806 -24.41 16499.1 GPRESSURE: 610 -3504.38 -72.2885 -12.1105 -58.2579 -3807.76 63.69 -18.9836 100.618 -3879.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 180.8232 600.9080 1694.5107 22.6197 -241843.0024 19810.8784 49.8477 0.0000 0.0000 -219483.4146 0.0000 -219483.4146 -219483.4146 0.0000 16400.7821 -3730.4307 609237.9502 16400.7821 -3730.4307 PRESSURE: 611 16351.5 -0.669242 69.411 10.9351 16377 -10.3737 63.9047 -25.7331 16493.8 GPRESSURE: 611 -3499.91 -66.6958 -3.55977 -53.1739 -3822.67 58.2875 -6.20171 100.573 -3903.46 ENERGY: 611 260.3773 637.9703 1696.2863 22.5341 -241992.0835 19872.2262 49.7175 0.0000 0.0000 -219452.9718 0.0000 -219452.9718 -219452.9718 0.0000 16407.4487 -3742.0172 609237.9502 16407.4487 -3742.0172 LINE MINIMIZER BRACKET: DX 0.00113793 0.00113793 DU -138.444 30.4428 DUDX -195107 -47637.6 100537 PRESSURE: 612 16340.7 -4.22608 65.6838 5.73304 16370.6 -9.56737 59.5982 -24.8611 16497.3 GPRESSURE: 612 -3502.95 -70.4527 -9.30053 -56.5872 -3812.66 61.8797 -14.8071 100.495 -3886.9 ENERGY: 612 196.6799 608.0866 1694.9015 22.1828 -241892.2775 19828.2817 49.7829 0.0000 0.0000 -219492.3620 0.0000 -219492.3620 -219492.3620 0.0000 16402.8706 -3734.1715 609237.9502 16402.8706 -3734.1715 LINE MINIMIZER BRACKET: DX 0.000364349 0.000773579 DU -8.94742 39.3902 DUDX -47637.6 -318.171 100537 PRESSURE: 613 16341.8 -3.84803 66.0775 6.27478 16371.2 -9.65424 60.0489 -24.9565 16497 GPRESSURE: 613 -3502.66 -70.0564 -8.7067 -56.224 -3813.69 61.5067 -13.9296 100.479 -3888.55 ENERGY: 613 201.2085 610.1892 1695.0079 22.1398 -241902.5686 19832.2404 49.7720 0.0000 0.0000 -219492.0108 0.0000 -219492.0108 -219492.0108 0.0000 16403.3192 -3734.9692 609237.9502 16403.3192 -3734.9692 LINE MINIMIZER BRACKET: DX 0.000364349 7.73579e-05 DU -8.94742 0.351183 DUDX -47637.6 -318.171 9769.43 PRESSURE: 614 16340.8 -4.17933 65.7163 5.79508 16370.7 -9.5771 59.6372 -24.8723 16497.3 GPRESSURE: 614 -3502.93 -70.4002 -9.24618 -56.5452 -3812.77 61.8425 -14.7274 100.491 -3887.08 ENERGY: 614 197.1144 608.2873 1694.9118 22.1777 -241893.3101 19828.6593 49.7818 0.0000 0.0000 -219492.3779 0.0000 -219492.3779 -219492.3779 0.0000 16402.9080 -3734.2580 609237.9502 16402.9080 -3734.2580 LINE MINIMIZER BRACKET: DX 7.73579e-06 6.96221e-05 DU -0.0158499 0.367033 DUDX -318.171 690.113 9769.43 PRESSURE: 615 16340.7 -4.18479 65.7129 5.78714 16370.7 -9.56909 59.6322 -24.8654 16497.3 GPRESSURE: 615 -3502.94 -70.4094 -9.25345 -56.5496 -3812.75 61.8541 -14.7383 100.497 -3887.05 ENERGY: 615 197.0594 608.2618 1694.9105 22.1783 -241893.2091 19828.6144 49.7819 0.0000 0.0000 -219492.4027 0.0000 -219492.4027 -219492.4027 0.0000 16402.9009 -3734.2482 609237.9502 16402.9009 -3734.2482 LINE MINIMIZER BRACKET: DX 6.76125e-06 9.74541e-07 DU -0.0406854 0.0248355 DUDX -318.171 562.535 690.113 PRESSURE: 616 16340.7 -4.18785 65.712 5.78314 16370.7 -9.57495 59.6313 -24.8718 16497.3 GPRESSURE: 616 -3502.94 -70.4119 -9.25336 -56.555 -3812.75 61.8508 -14.7426 100.489 -3887.03 ENERGY: 616 197.0213 608.2441 1694.9096 22.1788 -241893.1052 19828.5816 49.7820 0.0000 0.0000 -219492.3877 0.0000 -219492.3877 -219492.3877 0.0000 16402.8998 -3734.2387 609237.9502 16402.8998 -3734.2387 LINE MINIMIZER BRACKET: DX 6.76125e-07 9.74541e-07 DU -0.015024 0.0248355 DUDX 474.676 562.535 690.113 PRESSURE: 617 16340.7 -4.18476 65.7131 5.78713 16370.7 -9.56897 59.6322 -24.8657 16497.3 GPRESSURE: 617 -3502.94 -70.4093 -9.25335 -56.5495 -3812.75 61.8543 -14.7382 100.497 -3887.05 ENERGY: 617 197.0594 608.2618 1694.9105 22.1783 -241893.2092 19828.6144 49.7819 0.0000 0.0000 -219492.4028 0.0000 -219492.4028 -219492.4028 0.0000 16402.9010 -3734.2481 609237.9502 16402.9010 -3734.2481 LINE MINIMIZER REDUCING GRADIENT FROM 270323 TO 270.323 PRESSURE: 618 16396.1 -13.3017 68.9373 -0.387691 16461 -1.90782 64.6194 -17.176 16587.5 GPRESSURE: 618 -3474.8 -72.1014 -3.41014 -75.3958 -3746.29 69.4936 -6.17992 111.932 -3823.43 ENERGY: 618 206.1042 604.4959 1696.0793 20.7987 -242117.7523 19908.5932 49.4974 0.0000 0.0000 -219632.1835 0.0000 -219632.1835 -219632.1835 0.0000 16481.5347 -3681.5031 609237.9502 16481.5347 -3681.5031 PRESSURE: 619 16446.9 -24.7801 72.5133 -8.92532 16550.6 3.20864 69.9657 -12.0245 16683.6 GPRESSURE: 619 -3450.46 -74.47 3.09476 -95.0221 -3679.52 76.282 3.02891 122.624 -3751.73 ENERGY: 619 383.6988 657.2001 1700.9961 29.2869 -242316.4189 20026.4454 49.5243 0.0000 0.0000 -219469.2672 0.0000 -219469.2672 -219469.2672 0.0000 16560.3650 -3627.2367 609237.9502 16560.3650 -3627.2367 LINE MINIMIZER BRACKET: DX 0.0010708 0.0010708 DU -139.781 162.916 DUDX -270323 9016.96 287812 PRESSURE: 620 16390.8 -12.2641 68.6635 0.356461 16452 -2.53741 64.1701 -17.8053 16578.2 GPRESSURE: 620 -3477.26 -69.7944 -1.37122 -67.8614 -3757.81 72.1471 -11.1441 114.61 -3826.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 197.5785 601.9327 1695.7926 20.4960 -242096.4177 19898.9669 49.5117 0.0000 0.0000 -219632.1393 0.0000 -219632.1393 -219632.1393 0.0000 16473.7025 -3687.1861 609237.9502 16473.7025 -3687.1861 LINE MINIMIZER BRACKET: DX 0.00010708 0.0010708 DU -0.0441815 162.916 DUDX -19360.3 9016.96 287812 PRESSURE: 621 16393.6 -12.8067 68.834 -0.0339907 16456.7 -2.1889 64.4321 -17.4544 16583 GPRESSURE: 621 -3475.92 -69.9148 -1.05569 -68.8758 -3754.39 72.5422 -10.6831 115.204 -3823.04 ENERGY: 621 201.8038 602.9808 1695.9349 20.6415 -242107.6097 19903.9477 49.5038 0.0000 0.0000 -219632.7973 0.0000 -219632.7973 -219632.7973 0.0000 16477.7853 -3684.4511 609237.9502 16477.7853 -3684.4511 LINE MINIMIZER BRACKET: DX 5.58827e-05 5.11972e-05 DU -0.65795 0.613768 DUDX -19360.3 -4759.33 9016.96 PRESSURE: 622 16394 -12.8727 68.8543 -0.0787585 16457.3 -2.14403 64.4652 -17.4084 16583.7 GPRESSURE: 622 -3475.74 -69.927 -1.01862 -69.004 -3753.94 72.5915 -10.6218 115.283 -3822.6 ENERGY: 622 202.3876 603.1286 1695.9542 20.6624 -242109.0441 19904.5986 49.5028 0.0000 0.0000 -219632.8098 0.0000 -219632.8098 -219632.8098 0.0000 16478.3184 -3684.0930 609237.9502 16478.3184 -3684.0930 LINE MINIMIZER BRACKET: DX 7.27459e-06 4.39226e-05 DU -0.0125459 0.626314 DUDX -4759.33 -2859 9016.96 PRESSURE: 623 16394.2 -12.9045 68.8655 -0.0984339 16457.7 -2.11704 64.483 -17.3836 16584.1 GPRESSURE: 623 -3475.64 -69.9233 -0.992083 -69.0689 -3753.66 72.6252 -10.5889 115.326 -3822.33 ENERGY: 623 202.7439 603.2192 1695.9660 20.6752 -242109.9207 19904.9974 49.5022 0.0000 0.0000 -219632.8167 0.0000 -219632.8167 -219632.8167 0.0000 16478.6391 -3683.8773 609237.9502 16478.6391 -3683.8773 LINE MINIMIZER BRACKET: DX 4.39226e-06 3.95304e-05 DU -0.00687121 0.633185 DUDX -2859 -1711.53 9016.96 PRESSURE: 624 16394.4 -12.9442 68.8697 -0.127819 16458 -2.09864 64.4941 -17.3638 16584.4 GPRESSURE: 624 -3475.54 -69.9317 -0.982225 -69.1468 -3753.44 72.6431 -10.5621 115.364 -3822.08 ENERGY: 624 203.0670 603.3015 1695.9766 20.6869 -242110.7222 19905.3560 49.5017 0.0000 0.0000 -219632.8324 0.0000 -219632.8324 -219632.8324 0.0000 16478.9257 -3683.6860 609237.9502 16478.9257 -3683.6860 LINE MINIMIZER BRACKET: DX 3.95304e-06 3.55773e-05 DU -0.0157376 0.648923 DUDX -1711.53 -678.403 9016.96 PRESSURE: 625 16394.6 -12.98 68.8817 -0.15237 16458.3 -2.08093 64.5118 -17.3461 16584.7 GPRESSURE: 625 -3475.45 -69.9405 -0.95625 -69.2124 -3753.21 72.6662 -10.5359 115.397 -3821.86 ENERGY: 625 203.3597 603.3762 1695.9862 20.6976 -242111.4182 19905.6824 49.5013 0.0000 0.0000 -219632.8147 0.0000 -219632.8147 -219632.8147 0.0000 16479.1917 -3683.5058 609237.9502 16479.1917 -3683.5058 LINE MINIMIZER BRACKET: DX 3.95304e-06 3.55773e-06 DU -0.0157376 0.0177039 DUDX -1711.53 -678.403 251.193 LINE MINIMIZER REDUCING GRADIENT FROM 196817 TO 196.817 PRESSURE: 626 16461.1 0.182528 69.4824 15.2971 16496.5 6.75061 67.0876 -7.95722 16603.8 GPRESSURE: 626 -3430.61 -50.4879 -1.46407 -58.6073 -3731.56 87.1557 -2.08917 125.828 -3832.06 ENERGY: 626 190.4042 598.5386 1695.3062 20.3230 -242305.9226 19986.4113 49.3264 0.0000 0.0000 -219765.6128 0.0000 -219765.6128 -219765.6128 0.0000 16520.4538 -3664.7426 609237.9502 16520.4538 -3664.7426 PRESSURE: 627 16521.2 15.5902 70.734 32.9916 16532.3 19.9665 70.3115 5.82471 16626 GPRESSURE: 627 -3393.14 -31.7672 -0.476621 -49.7588 -3715.09 103.714 6.60546 139.498 -3839.01 ENERGY: 627 293.3828 657.9697 1700.0540 25.4269 -242479.7726 20094.2125 49.4538 0.0000 0.0000 -219659.2729 0.0000 -219659.2729 -219659.2729 0.0000 16559.8471 -3649.0808 609237.9502 16559.8471 -3649.0808 LINE MINIMIZER BRACKET: DX 0.00128129 0.00128129 DU -132.798 106.34 DUDX -196817 -10404.9 173025 PRESSURE: 628 16467.4 1.57543 69.5935 16.9188 16500.1 7.91891 67.3955 -6.73255 16605.8 GPRESSURE: 628 -3426.49 -48.5663 -1.379 -57.5317 -3729.7 88.7631 -1.23897 127.123 -3832.96 ENERGY: 628 195.6160 601.4660 1695.5520 20.5825 -242324.2203 19995.9273 49.3255 0.0000 0.0000 -219765.7510 0.0000 -219765.7510 -219765.7510 0.0000 16524.4380 -3663.0518 609237.9502 16524.4380 -3663.0518 LINE MINIMIZER BRACKET: DX 0.000128129 0.00115316 DU -0.138207 106.478 DUDX -10404.9 7967.65 173025 PRESSURE: 629 16464.6 0.941212 69.5387 16.1829 16498.5 7.41178 67.2532 -7.26267 16604.9 GPRESSURE: 629 -3428.28 -49.4161 -1.40123 -57.9622 -3730.51 88.0555 -1.63421 126.574 -3832.57 ENERGY: 629 193.1663 600.0811 1695.4405 20.4611 -242316.1821 19991.7039 49.3255 0.0000 0.0000 -219766.0038 0.0000 -219766.0038 -219766.0038 0.0000 16522.6760 -3663.7864 609237.9502 16522.6760 -3663.7864 LINE MINIMIZER BRACKET: DX 7.17033e-05 5.64256e-05 DU -0.390991 0.252784 DUDX -10404.9 -240.571 7967.65 PRESSURE: 630 16464.9 1.00755 69.5421 16.2593 16498.6 7.45066 67.2655 -7.22252 16605 GPRESSURE: 630 -3428.1 -49.3248 -1.3998 -57.9164 -3730.44 88.1161 -1.59836 126.615 -3832.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 193.4012 600.2139 1695.4511 20.4728 -242316.9905 19992.1201 49.3255 0.0000 0.0000 -219766.0060 0.0000 -219766.0060 -219766.0060 0.0000 16522.8472 -3663.7179 609237.9502 16522.8472 -3663.7179 LINE MINIMIZER BRACKET: DX 5.64256e-06 5.0783e-05 DU -0.00225906 0.255043 DUDX -240.571 580.563 7967.65 PRESSURE: 631 16464.8 0.979239 69.5413 16.2276 16498.6 7.44569 67.2627 -7.22706 16605 GPRESSURE: 631 -3428.17 -49.3619 -1.39771 -57.9397 -3730.48 88.106 -1.60708 126.61 -3832.61 ENERGY: 631 193.3314 600.1744 1695.4480 20.4693 -242316.8116 19991.9898 49.3255 0.0000 0.0000 -219766.0732 0.0000 -219766.0732 -219766.0732 0.0000 16522.7821 -3663.7530 609237.9502 16522.7821 -3663.7530 LINE MINIMIZER BRACKET: DX 3.97278e-06 1.66978e-06 DU -0.0694087 0.0671496 DUDX -240.571 337.564 580.563 PRESSURE: 632 16464.8 0.975395 69.5416 16.2234 16498.6 7.44123 67.2617 -7.23083 16605 GPRESSURE: 632 -3428.16 -49.3677 -1.40051 -57.9414 -3730.46 88.101 -1.60807 126.607 -3832.6 ENERGY: 632 193.3149 600.1651 1695.4472 20.4685 -242316.6819 19991.9673 49.3255 0.0000 0.0000 -219765.9935 0.0000 -219765.9935 -219765.9935 0.0000 16522.7862 -3663.7413 609237.9502 16522.7862 -3663.7413 LINE MINIMIZER BRACKET: DX 3.97278e-07 1.66978e-06 DU -0.0797012 0.0671496 DUDX 279.559 337.564 580.563 PRESSURE: 633 16464.8 0.97879 69.5412 16.2275 16498.6 7.44603 67.2628 -7.22701 16605 GPRESSURE: 633 -3428.17 -49.3624 -1.39778 -57.9398 -3730.48 88.1063 -1.60694 126.611 -3832.61 ENERGY: 633 193.3314 600.1744 1695.4480 20.4693 -242316.8115 19991.9898 49.3255 0.0000 0.0000 -219766.0731 0.0000 -219766.0731 -219766.0731 0.0000 16522.7822 -3663.7530 609237.9502 16522.7822 -3663.7530 LINE MINIMIZER REDUCING GRADIENT FROM 201096 TO 201.096 PRESSURE: 634 16498.5 -2.03319 89.6805 15.337 16527.2 4.10407 89.3886 -9.14893 16671.6 GPRESSURE: 634 -3414.96 -50.0008 21.0125 -71.973 -3722.08 76.8581 19.5139 119.921 -3771.91 ENERGY: 634 181.2654 589.2184 1695.3149 21.9928 -242518.8062 20075.4314 49.2218 0.0000 0.0000 -219906.3615 0.0000 -219906.3615 -219906.3615 0.0000 16565.7658 -3636.3166 609237.9502 16565.7658 -3636.3166 PRESSURE: 635 16529 -8.12285 107.241 11.3708 16554.8 2.23226 108.934 -9.59543 16743 GPRESSURE: 635 -3404.87 -52.9049 42.5282 -89.0978 -3715.61 65.5019 39.3221 114.124 -3705.56 ENERGY: 635 268.8750 636.4389 1698.3147 28.5161 -242700.5035 20184.4620 49.3995 0.0000 0.0000 -219834.4972 0.0000 -219834.4972 -219834.4972 0.0000 16608.9154 -3608.6780 609237.9502 16608.9154 -3608.6780 LINE MINIMIZER BRACKET: DX 0.00122065 0.00122065 DU -140.288 71.8643 DUDX -201096 -28844.5 147555 PRESSURE: 636 16503.8 -2.79149 92.7455 14.9286 16531.8 3.67709 92.7778 -9.34413 16682.9 GPRESSURE: 636 -3413.1 -50.2932 24.6348 -74.4787 -3720.93 75.0169 22.8804 118.926 -3761.45 ENERGY: 636 188.8590 593.0018 1695.5482 22.6905 -242550.0585 20091.5394 49.2314 0.0000 0.0000 -219909.1882 0.0000 -219909.1882 -219909.1882 0.0000 16572.8316 -3631.8259 609237.9502 16572.8316 -3631.8259 LINE MINIMIZER BRACKET: DX 0.000200693 0.00101995 DU -2.82667 74.6909 DUDX -28844.5 -385.189 147555 PRESSURE: 637 16506.4 -3.17587 94.3101 14.7223 16534.1 3.48379 94.5068 -9.41808 16688.8 GPRESSURE: 637 -3412.22 -50.4656 26.4773 -75.8291 -3720.35 74.0534 24.5956 118.401 -3756.02 ENERGY: 637 193.7550 595.5178 1695.7013 23.0974 -242565.7637 20099.9883 49.2393 0.0000 0.0000 -219908.4645 0.0000 -219908.4645 -219908.4645 0.0000 16576.4178 -3629.5318 609237.9502 16576.4178 -3629.5318 LINE MINIMIZER BRACKET: DX 0.000200693 0.000101995 DU -2.82667 0.723617 DUDX -28844.5 -385.189 14346.3 PRESSURE: 638 16504 -2.81861 92.9026 14.9191 16532 3.65892 92.9504 -9.34764 16683.5 GPRESSURE: 638 -3413.01 -50.3017 24.8219 -74.6058 -3720.87 74.9232 23.0504 118.879 -3760.91 ENERGY: 638 189.3173 593.2348 1695.5623 22.7296 -242551.6377 20092.3722 49.2321 0.0000 0.0000 -219909.1893 0.0000 -219909.1893 -219909.1893 0.0000 16573.1868 -3631.6003 609237.9502 16573.1868 -3631.6003 LINE MINIMIZER BRACKET: DX 1.01995e-05 9.17958e-05 DU -0.00118039 0.724797 DUDX -385.189 1084.21 14346.3 LINE MINIMIZER REDUCING GRADIENT FROM 222141 TO 222.141 PRESSURE: 639 16571.1 0.642786 63.6912 20.1242 16581.3 -10.1803 65.3588 -22.0597 16714.7 GPRESSURE: 639 -3351.94 -45.0194 -10.9266 -79.0081 -3676.31 50.8516 -11.785 97.9003 -3735.05 ENERGY: 639 191.5381 584.8509 1695.0155 22.1051 -242725.2737 20170.3359 49.1718 0.0000 0.0000 -220012.2564 0.0000 -220012.2564 -220012.2564 0.0000 16622.3740 -3587.7663 609237.9502 16622.3740 -3587.7663 PRESSURE: 640 16626.4 0.335135 34.3824 21.5611 16631.8 -24.2696 37.6687 -35.0166 16745 GPRESSURE: 640 -3307.24 -43.6409 -45.7777 -87.7197 -3640.88 31.7127 -54.9416 81.7435 -3717.69 TIMING: 640 CPU: 2.17606, 0.00313063/step Wall: 2.17606, 0.00313063/step, 0.00118268 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 322.6114 621.0284 1697.1842 23.5610 -242883.6808 20267.6878 49.3777 0.0000 0.0000 -219902.2303 0.0000 -219902.2303 -219902.2303 0.0000 16667.7247 -3555.2691 609237.9502 16667.7247 -3555.2691 LINE MINIMIZER BRACKET: DX 0.000945241 0.000945241 DU -103.067 110.026 DUDX -222141 5489.26 234103 PRESSURE: 641 16564.9 0.496391 66.6238 19.8045 16576.4 -8.80045 68.1263 -20.7951 16711.6 GPRESSURE: 641 -3361.45 -47.5008 -8.28515 -80.7181 -3688.05 57.8898 -18.3025 104.496 -3745.56 ENERGY: 641 185.4649 583.5680 1694.9251 22.0704 -242708.5827 20161.6989 49.1654 0.0000 0.0000 -220011.6900 0.0000 -220011.6900 -220011.6900 0.0000 16617.6699 -3598.3521 609237.9502 16617.6699 -3598.3521 LINE MINIMIZER BRACKET: DX 9.45241e-05 0.000945241 DU -0.566451 110.026 DUDX -17862.5 5489.26 234103 PRESSURE: 642 16569.6 0.638072 64.3783 20.0799 16580.2 -9.86279 66.0043 -21.7724 16714 GPRESSURE: 642 -3357.25 -47.1756 -10.9789 -81.1335 -3684.71 56.0526 -20.9343 102.896 -3743.62 ENERGY: 642 189.9334 584.4224 1694.9838 22.0954 -242721.3354 20168.2547 49.1696 0.0000 0.0000 -220012.4761 0.0000 -220012.4761 -220012.4761 0.0000 16621.2663 -3595.1942 609237.9502 16621.2663 -3595.1942 LINE MINIMIZER BRACKET: DX 7.19291e-05 2.2595e-05 DU -0.786097 0.219646 DUDX -17862.5 -441.616 5489.26 PRESSURE: 643 16569.8 0.637387 64.3056 20.084 16580.3 -9.90509 65.9359 -21.8113 16714 GPRESSURE: 643 -3357.12 -47.171 -11.0658 -81.1502 -3684.6 55.9881 -21.0154 102.837 -3743.56 ENERGY: 643 190.0859 584.4535 1694.9859 22.0964 -242721.7243 20168.4650 49.1698 0.0000 0.0000 -220012.4678 0.0000 -220012.4678 -220012.4678 0.0000 16621.3814 -3595.0920 609237.9502 16621.3814 -3595.0920 LINE MINIMIZER BRACKET: DX 7.19291e-05 2.2595e-06 DU -0.786097 0.00825832 DUDX -17862.5 -441.616 105.903 LINE MINIMIZER REDUCING GRADIENT FROM 146478 TO 146.478 PRESSURE: 644 16602.4 -13.2761 70.9241 7.8318 16618.1 -0.0691886 74.0868 -11.4798 16740.4 GPRESSURE: 644 -3342.41 -62.1546 -4.64473 -95.462 -3662.38 64.6198 -8.59864 111.346 -3732.28 ENERGY: 644 184.1034 586.7602 1696.1687 21.5644 -242925.7864 20245.5443 49.1067 0.0000 0.0000 -220142.5388 0.0000 -220142.5388 -220142.5388 0.0000 16653.6346 -3579.0222 609237.9502 16653.6346 -3579.0222 PRESSURE: 645 16637.4 -24.6125 74.6485 -1.84065 16654.3 10.488 79.3411 -0.425098 16765.2 GPRESSURE: 645 -3325.83 -72.5165 0.372604 -105.635 -3642.35 72.9225 1.63592 119.637 -3721.44 ENERGY: 645 254.0072 631.2889 1700.6517 29.2115 -243112.4232 20344.2020 49.2533 0.0000 0.0000 -220103.8087 0.0000 -220103.8087 -220103.8087 0.0000 16685.6507 -3563.2100 609237.9502 16685.6507 -3563.2100 LINE MINIMIZER BRACKET: DX 0.00146315 0.00146315 DU -130.071 38.7301 DUDX -146478 -30398.1 86742.6 PRESSURE: 646 16611.5 -16.5912 72.2561 4.96211 16627.8 2.73652 75.8265 -8.54092 16747.2 GPRESSURE: 646 -3338.13 -65.3677 -3.10644 -98.5553 -3656.85 66.9178 -5.58668 113.648 -3729.37 ENERGY: 646 195.2593 594.4186 1697.1626 22.7982 -242977.4067 20269.7213 49.1253 0.0000 0.0000 -220148.9214 0.0000 -220148.9214 -220148.9214 0.0000 16662.1857 -3574.7842 609237.9502 16662.1857 -3574.7842 LINE MINIMIZER BRACKET: DX 0.000391053 0.0010721 DU -6.38257 45.1126 DUDX -30398.1 603.311 86742.6 PRESSURE: 647 16610.6 -16.2667 72.127 5.2425 16626.9 2.45771 75.6564 -8.83204 16746.5 GPRESSURE: 647 -3338.55 -65.0621 -3.25758 -98.2591 -3657.39 66.6902 -5.88666 113.423 -3729.69 ENERGY: 647 193.8970 593.5062 1697.0541 22.6484 -242972.3080 20267.2298 49.1227 0.0000 0.0000 -220148.8498 0.0000 -220148.8498 -220148.8498 0.0000 16661.3287 -3575.2108 609237.9502 16661.3287 -3575.2108 LINE MINIMIZER BRACKET: DX 3.91053e-05 0.0010721 DU -0.0715634 45.1126 DUDX -2516.32 603.311 86742.6 PRESSURE: 648 16611.4 -16.5496 72.2309 4.9978 16627.7 2.70218 75.7968 -8.57664 16747.1 GPRESSURE: 648 -3338.2 -65.3278 -3.13462 -98.5163 -3656.92 66.8901 -5.63243 113.62 -3729.41 ENERGY: 648 195.0875 594.3037 1697.1491 22.7793 -242976.7930 20269.4046 49.1250 0.0000 0.0000 -220148.9439 0.0000 -220148.9439 -220148.9439 0.0000 16662.0722 -3574.8442 609237.9502 16662.0722 -3574.8442 LINE MINIMIZER BRACKET: DX 3.42575e-05 4.84781e-06 DU -0.0940879 0.0225245 DUDX -2516.32 216.144 603.311 PRESSURE: 649 16611.3 -16.5288 72.2225 5.01634 16627.6 2.68491 75.7849 -8.59559 16747 GPRESSURE: 649 -3338.23 -65.3056 -3.14429 -98.4969 -3656.96 66.8766 -5.65482 113.606 -3729.45 ENERGY: 649 194.9665 594.2229 1697.1395 22.7660 -242976.3235 20269.1830 49.1247 0.0000 0.0000 -220148.9208 0.0000 -220148.9208 -220148.9208 0.0000 16662.0006 -3574.8781 609237.9502 16662.0006 -3574.8781 LINE MINIMIZER BRACKET: DX 3.42575e-06 4.84781e-06 DU -0.0231334 0.0225245 DUDX -57.1801 216.144 603.311 LINE MINIMIZER REDUCING GRADIENT FROM 230751 TO 230.751 PRESSURE: 650 16645.4 -14.9436 66.186 7.84179 16659.4 12.7829 70.8628 1.7333 16797.6 GPRESSURE: 650 -3323.13 -55.5633 -9.71494 -92.2828 -3639.81 71.1993 -10.4861 127.655 -3690.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 176.9395 589.0032 1698.6729 22.2559 -243149.6717 20343.5211 49.1457 0.0000 0.0000 -220270.1334 0.0000 -220270.1334 -220270.1334 0.0000 16700.7870 -3551.1440 609237.9502 16700.7870 -3551.1440 PRESSURE: 651 16677.9 -14.566 58.6529 9.46192 16690.2 24.4634 64.4407 13.6486 16848.6 GPRESSURE: 651 -3308.51 -47.0645 -16.8483 -87.5279 -3623.26 75.9275 -16.4132 142.089 -3651.11 ENERGY: 651 223.5803 617.4732 1701.3941 23.8490 -243309.6982 20434.1172 49.3245 0.0000 0.0000 -220259.9601 0.0000 -220259.9601 -220259.9601 0.0000 16738.9001 -3527.6233 609237.9502 16738.9001 -3527.6233 LINE MINIMIZER BRACKET: DX 0.000811763 0.000811763 DU -121.213 10.1734 DUDX -230751 -67794.2 93607.5 PRESSURE: 652 16659.2 -14.6408 63.2104 8.6684 16672.4 17.5103 68.3559 6.55873 16819 GPRESSURE: 652 -3316.99 -51.8324 -12.6236 -90.1085 -3632.8 73.1313 -12.8258 133.691 -3673.99 ENERGY: 652 188.8323 596.9236 1699.6698 22.6977 -243218.8596 20379.6904 49.2019 0.0000 0.0000 -220281.8438 0.0000 -220281.8438 -220281.8438 0.0000 16716.9006 -3541.2574 609237.9502 16716.9006 -3541.2574 LINE MINIMIZER BRACKET: DX 0.000342556 0.000469207 DU -11.7104 21.8838 DUDX -67794.2 445.476 93607.5 PRESSURE: 653 16657.8 -14.6577 63.5206 8.59921 16671.2 17.0179 68.6185 6.05751 16816.9 GPRESSURE: 653 -3317.61 -52.1948 -12.3277 -90.3126 -3633.48 72.9264 -12.5819 133.078 -3675.64 ENERGY: 653 187.1282 595.8613 1699.5606 22.6377 -243212.0450 20375.9449 49.1951 0.0000 0.0000 -220281.7173 0.0000 -220281.7173 -220281.7173 0.0000 16715.2974 -3542.2429 609237.9502 16715.2974 -3542.2429 LINE MINIMIZER BRACKET: DX 3.42556e-05 0.000469207 DU -0.126502 21.8838 DUDX -6372.37 445.476 93607.5 PRESSURE: 654 16659.1 -14.6369 63.2402 8.66739 16672.3 17.4645 68.3809 6.51232 16818.8 GPRESSURE: 654 -3317.06 -51.862 -12.5998 -90.1257 -3632.86 73.1124 -12.8022 133.63 -3674.14 ENERGY: 654 188.6567 596.8147 1699.6588 22.6915 -243218.1786 20379.3233 49.2012 0.0000 0.0000 -220281.8324 0.0000 -220281.8324 -220281.8324 0.0000 16716.7451 -3541.3513 609237.9502 16716.7451 -3541.3513 LINE MINIMIZER BRACKET: DX 3.42556e-06 0.000469207 DU -0.0114451 21.8838 DUDX -236.502 445.476 93607.5 PRESSURE: 655 16659.2 -14.6407 63.2124 8.66875 16672.4 17.5007 68.3579 6.54974 16819 GPRESSURE: 655 -3317 -51.8346 -12.625 -90.1114 -3632.79 73.1227 -12.8224 133.68 -3674 ENERGY: 655 188.8147 596.9127 1699.6687 22.6971 -243218.7954 20379.6596 49.2019 0.0000 0.0000 -220281.8409 0.0000 -220281.8409 -220281.8409 0.0000 16716.8877 -3541.2640 609237.9502 16716.8877 -3541.2640 LINE MINIMIZER BRACKET: DX 3.42556e-07 0.000469207 DU -0.00294255 21.8838 DUDX 377.216 445.476 93607.5 PRESSURE: 656 16659.2 -14.6406 63.2105 8.66837 16672.4 17.5108 68.3559 6.55957 16819 GPRESSURE: 656 -3316.99 -51.8323 -12.6236 -90.1085 -3632.8 73.1319 -12.8258 133.692 -3673.99 ENERGY: 656 188.8323 596.9236 1699.6698 22.6977 -243218.8578 20379.6904 49.2019 0.0000 0.0000 -220281.8422 0.0000 -220281.8422 -220281.8422 0.0000 16716.9006 -3541.2574 609237.9502 16716.9006 -3541.2574 LINE MINIMIZER REDUCING GRADIENT FROM 184714 TO 184.714 PRESSURE: 657 16708 -15.288 66.4924 8.85354 16719.2 2.71262 72.6089 -7.89284 16850.3 GPRESSURE: 657 -3286.61 -51.4718 -5.10756 -83.1592 -3603.29 57.2083 -4.32455 121.468 -3666.92 ENERGY: 657 179.9610 582.8401 1698.8511 20.4346 -243383.4419 20454.9956 49.1225 0.0000 0.0000 -220397.2371 0.0000 -220397.2371 -220397.2371 0.0000 16759.1489 -3518.9398 609237.9502 16759.1489 -3518.9398 PRESSURE: 658 16754.2 -18.074 68.6486 6.89744 16766.5 -12.1403 75.7352 -22.4037 16882.7 GPRESSURE: 658 -3258.19 -52.4047 1.3908 -77.4997 -3572.43 41.6075 3.11503 109.585 -3659.04 ENERGY: 658 217.0641 591.2642 1701.6911 23.2743 -243537.0034 20542.3355 49.1462 0.0000 0.0000 -220412.2281 0.0000 -220412.2281 -220412.2281 0.0000 16801.1232 -3496.5528 609237.9502 16801.1232 -3496.5528 PRESSURE: 659 16795.8 -22.308 67.8421 3.49452 16817 -28.3814 75.9029 -38.297 16917.3 GPRESSURE: 659 -3233.64 -56.5746 4.77886 -75.4895 -3539.07 24.5354 7.53378 96.122 -3648.5 ENERGY: 659 297.9013 623.7664 1707.0704 31.6804 -243679.3538 20642.6826 49.2731 0.0000 0.0000 -220326.9796 0.0000 -220326.9796 -220326.9796 0.0000 16843.3727 -3473.7343 609237.9502 16843.3727 -3473.7343 LINE MINIMIZER BRACKET: DX 0.000888114 0.000888114 DU -14.991 85.2485 DUDX -74177.5 39416.2 146880 PRESSURE: 660 16738.4 -16.8881 68.1427 7.79255 16749.6 -6.85623 74.8922 -17.239 16871.1 GPRESSURE: 660 -3272.56 -52.2348 -0.318114 -77.9375 -3589.3 42.6276 1.12596 111.693 -3665.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 198.9698 585.6098 1700.1376 21.6661 -243484.5374 20510.3148 49.1262 0.0000 0.0000 -220418.7132 0.0000 -220418.7132 -220418.7132 0.0000 16786.4077 -3509.0589 609237.9502 16786.4077 -3509.0589 LINE MINIMIZER BRACKET: DX 0.000577202 0.000310912 DU -21.4761 6.48511 DUDX -74177.5 -306.889 39416.2 PRESSURE: 661 16740.1 -16.9955 68.2169 7.71394 16751.3 -7.37405 74.9988 -17.7438 16872.3 GPRESSURE: 661 -3271.57 -52.2739 -0.0963529 -77.7484 -3588.21 42.0863 1.3806 111.287 -3665.03 ENERGY: 661 200.5335 586.0367 1700.2677 21.7965 -243489.8299 20513.4435 49.1277 0.0000 0.0000 -220418.6244 0.0000 -220418.6244 -220418.6244 0.0000 16787.8811 -3508.2694 609237.9502 16787.8811 -3508.2694 LINE MINIMIZER BRACKET: DX 0.000577202 3.10912e-05 DU -21.4761 0.0888269 DUDX -74177.5 -306.889 3686.09 PRESSURE: 662 16738.6 -16.896 68.1522 7.78793 16749.8 -6.91374 74.9044 -17.2939 16871.3 GPRESSURE: 662 -3272.46 -52.2346 -0.299014 -77.9173 -3589.18 42.5684 1.15514 111.649 -3665.3 ENERGY: 662 199.1237 585.6511 1700.1503 21.6788 -243485.0600 20510.6255 49.1264 0.0000 0.0000 -220418.7042 0.0000 -220418.7042 -220418.7042 0.0000 16786.5560 -3508.9794 609237.9502 16786.5560 -3508.9794 LINE MINIMIZER BRACKET: DX 0.000577202 3.10912e-06 DU -21.4761 0.00899279 DUDX -74177.5 -306.889 92.1896 LINE MINIMIZER REDUCING GRADIENT FROM 195705 TO 195.705 PRESSURE: 663 16818.4 -17.8312 74.9289 7.8294 16823.5 26.2548 82.6224 16.1271 16943.4 GPRESSURE: 663 -3210.05 -52.7741 10.1002 -73.6996 -3531.38 85.2134 8.36689 153.883 -3617.16 ENERGY: 663 193.8663 593.9217 1701.7816 22.7876 -243690.1993 20611.7697 49.0340 0.0000 0.0000 -220517.0385 0.0000 -220517.0385 -220517.0385 0.0000 16861.7721 -3452.8634 609237.9502 16861.7721 -3452.8634 PRESSURE: 664 16893 -20.0944 80.0254 6.5441 16894.2 57.7126 88.6553 47.8362 17009.2 GPRESSURE: 664 -3151.24 -54.3713 18.9858 -70.9361 -3475.83 126.305 14.0461 194.74 -3575.1 ENERGY: 664 317.9811 645.9536 1704.5846 25.5070 -243877.2217 20731.6412 49.1580 0.0000 0.0000 -220402.3961 0.0000 -220402.3961 -220402.3961 0.0000 16932.1452 -3400.7238 609237.9502 16932.1452 -3400.7238 LINE MINIMIZER BRACKET: DX 0.00104336 0.00104336 DU -98.3343 114.642 DUDX -195705 6807.54 210602 PRESSURE: 665 16810.7 -17.693 74.3302 7.8696 16816.3 23.0109 81.9292 12.8568 16936.5 GPRESSURE: 665 -3216.1 -52.7099 9.10767 -74.0692 -3537.06 81.0091 7.73939 149.696 -3621.67 ENERGY: 665 188.5986 591.0404 1701.5561 22.6025 -243670.4977 20600.8453 49.0335 0.0000 0.0000 -220516.8212 0.0000 -220516.8212 -220516.8212 0.0000 16854.4786 -3458.2768 609237.9502 16854.4786 -3458.2768 LINE MINIMIZER BRACKET: DX 0.000104336 0.00104336 DU -0.217339 114.642 DUDX -13623.6 6807.54 210602 PRESSURE: 666 16815.5 -17.7666 74.7192 7.85691 16820.7 25.0172 82.3767 14.8782 16940.8 GPRESSURE: 666 -3212.37 -52.7475 9.7276 -73.8323 -3533.55 83.6065 8.15985 152.273 -3618.86 ENERGY: 666 191.6941 592.7247 1701.6949 22.7151 -243682.6850 20607.5690 49.0336 0.0000 0.0000 -220517.2536 0.0000 -220517.2536 -220517.2536 0.0000 16858.9869 -3454.9257 609237.9502 16858.9869 -3454.9257 LINE MINIMIZER BRACKET: DX 6.43911e-05 3.99452e-05 DU -0.432397 0.215058 DUDX -13623.6 -1082.04 6807.54 PRESSURE: 667 16815.8 -17.7825 74.7283 7.84428 16821 25.1424 82.3895 15.0059 16941 GPRESSURE: 667 -3212.15 -52.7638 9.74996 -73.8288 -3533.34 83.7688 8.16608 152.437 -3618.69 ENERGY: 667 191.9023 592.8347 1701.7036 22.7223 -243683.4566 20607.9828 49.0336 0.0000 0.0000 -220517.2772 0.0000 -220517.2772 -220517.2772 0.0000 16859.2581 -3454.7270 609237.9502 16859.2581 -3454.7270 LINE MINIMIZER BRACKET: DX 3.99452e-06 3.59507e-05 DU -0.0236473 0.238705 DUDX -1082.04 -303.516 6807.54 PRESSURE: 668 16816 -17.7825 74.7516 7.84767 16821.3 25.2554 82.4168 15.1186 16941.3 GPRESSURE: 668 -3211.93 -52.761 9.78779 -73.808 -3533.13 83.9149 8.19115 152.577 -3618.54 ENERGY: 668 192.0913 592.9343 1701.7115 22.7288 -243684.0890 20608.3606 49.0337 0.0000 0.0000 -220517.2288 0.0000 -220517.2288 -220517.2288 0.0000 16859.5164 -3454.5335 609237.9502 16859.5164 -3454.5335 LINE MINIMIZER BRACKET: DX 3.99452e-06 3.59507e-06 DU -0.0236473 0.0484565 DUDX -1082.04 -303.516 396.919 PRESSURE: 669 16815.8 -17.7857 74.7391 7.8422 16821 25.1597 82.3991 15.0217 16941 GPRESSURE: 669 -3212.13 -52.7672 9.7606 -73.827 -3533.32 83.7908 8.1776 152.454 -3618.68 ENERGY: 669 191.9211 592.8447 1701.7044 22.7230 -243683.5340 20608.0184 49.0336 0.0000 0.0000 -220517.2888 0.0000 -220517.2888 -220517.2888 0.0000 16859.2816 -3454.7098 609237.9502 16859.2816 -3454.7098 LINE MINIMIZER BRACKET: DX 3.59507e-07 3.23556e-06 DU -0.0115639 0.0600204 DUDX -303.516 -233.271 396.919 PRESSURE: 670 16815.8 -17.7856 74.7387 7.84299 16821.1 25.1673 82.4007 15.0307 16941.1 GPRESSURE: 670 -3212.11 -52.7656 9.76071 -73.8267 -3533.29 83.8004 8.17963 152.466 -3618.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 191.9381 592.8536 1701.7051 22.7235 -243683.5727 20608.0537 49.0336 0.0000 0.0000 -220517.2650 0.0000 -220517.2650 -220517.2650 0.0000 16859.3086 -3454.6879 609237.9502 16859.3086 -3454.6879 LINE MINIMIZER BRACKET: DX 3.59507e-07 3.23556e-07 DU -0.0115639 0.0238168 DUDX -303.516 -233.271 -170.884 PRESSURE: 671 16815.8 -17.7856 74.7392 7.84227 16821 25.1599 82.3991 15.0215 16941 GPRESSURE: 671 -3212.13 -52.7672 9.76072 -73.8269 -3533.32 83.791 8.17764 152.454 -3618.68 ENERGY: 671 191.9211 592.8447 1701.7044 22.7230 -243683.5340 20608.0184 49.0336 0.0000 0.0000 -220517.2888 0.0000 -220517.2888 -220517.2888 0.0000 16859.2817 -3454.7097 609237.9502 16859.2817 -3454.7097 LINE MINIMIZER REDUCING GRADIENT FROM 189147 TO 189.147 PRESSURE: 672 16846.5 -20.4744 50.0025 6.39008 16888.8 -7.50138 59.2768 -17.3277 17009.3 GPRESSURE: 672 -3210.16 -63.458 -18.2244 -85.767 -3491.21 44.1527 -20.6692 109.42 -3568.27 ENERGY: 672 184.3418 602.1380 1701.0950 21.0404 -243980.1166 20758.6558 49.0898 0.0000 0.0000 -220663.7559 0.0000 -220663.7559 -220663.7559 0.0000 16914.8779 -3423.2144 609237.9502 16914.8779 -3423.2144 PRESSURE: 673 16878.2 -25.4577 24.2585 2.64524 16961.2 -38.0402 35.1449 -47.5484 17075.6 GPRESSURE: 673 -3203.26 -76.87 -47.3939 -100.442 -3446.86 7.706 -50.87 68.6644 -3516.31 ENERGY: 673 293.1494 673.0565 1706.7479 28.6734 -244240.6393 20944.7576 49.4881 0.0000 0.0000 -220544.7665 0.0000 -220544.7665 -220544.7665 0.0000 16971.6814 -3388.8116 609237.9502 16971.6814 -3388.8116 LINE MINIMIZER BRACKET: DX 0.00146864 0.00146864 DU -146.467 118.989 DUDX -189147 -9124.76 173067 PRESSURE: 674 16849.6 -20.8471 47.4866 6.14259 16895.9 -10.6842 56.9215 -20.4782 17016 GPRESSURE: 674 -3209.74 -64.714 -21.0895 -87.1252 -3486.89 40.3225 -23.564 105.204 -3563.15 ENERGY: 674 189.9412 606.3385 1701.4621 21.3835 -244007.7503 20775.5988 49.1141 0.0000 0.0000 -220663.9121 0.0000 -220663.9121 -220663.9121 0.0000 16920.4901 -3419.9260 609237.9502 16920.4901 -3419.9260 LINE MINIMIZER BRACKET: DX 0.000146864 0.00132178 DU -0.156229 119.146 DUDX -9124.76 8870.1 173067 PRESSURE: 675 16848.2 -20.6739 48.6109 6.25967 16892.7 -9.27631 57.9753 -19.086 17013.1 GPRESSURE: 675 -3209.92 -64.1498 -19.8131 -86.4987 -3488.84 42.0225 -22.243 107.077 -3565.43 ENERGY: 675 187.2903 604.3345 1701.2835 21.2186 -243995.4828 20767.9948 49.1028 0.0000 0.0000 -220664.2582 0.0000 -220664.2582 -220664.2582 0.0000 16917.9848 -3421.3959 609237.9502 16917.9848 -3421.3959 LINE MINIMIZER BRACKET: DX 8.12955e-05 6.55686e-05 DU -0.50233 0.346101 DUDX -9124.76 735.357 8870.1 PRESSURE: 676 16848 -20.6551 48.7509 6.27222 16892.3 -9.09656 58.1056 -18.9062 17012.7 GPRESSURE: 676 -3209.94 -64.0832 -19.6504 -86.4226 -3489.05 42.239 -22.0802 107.316 -3565.71 ENERGY: 676 186.9778 604.0946 1701.2623 21.1995 -243993.9295 20767.0594 49.1015 0.0000 0.0000 -220664.2344 0.0000 -220664.2344 -220664.2344 0.0000 16917.6841 -3421.5669 609237.9502 16917.6841 -3421.5669 LINE MINIMIZER BRACKET: DX 8.12955e-06 6.55686e-05 DU -0.0238127 0.346101 DUDX -272.791 735.357 8870.1 PRESSURE: 677 16848.2 -20.675 48.627 6.25818 16892.7 -9.25313 57.9903 -19.0634 17013 GPRESSURE: 677 -3209.91 -64.1475 -19.7922 -86.4929 -3488.84 42.046 -22.2245 107.108 -3565.46 ENERGY: 677 187.2588 604.3103 1701.2814 21.2167 -243995.2835 20767.9036 49.1027 0.0000 0.0000 -220664.2100 0.0000 -220664.2100 -220664.2100 0.0000 16917.9636 -3421.4043 609237.9502 16917.9636 -3421.4043 LINE MINIMIZER BRACKET: DX 8.1568e-07 6.55686e-05 DU -0.048207 0.346101 DUDX 634.086 735.357 8870.1 PRESSURE: 678 16848.2 -20.6735 48.611 6.25958 16892.7 -9.27629 57.9752 -19.086 17013.1 GPRESSURE: 678 -3209.92 -64.1494 -19.813 -86.4988 -3488.84 42.0226 -22.243 107.077 -3565.43 ENERGY: 678 187.2903 604.3345 1701.2835 21.2186 -243995.4830 20767.9947 49.1028 0.0000 0.0000 -220664.2585 0.0000 -220664.2585 -220664.2585 0.0000 16917.9846 -3421.3961 609237.9502 16917.9846 -3421.3961 LINE MINIMIZER REDUCING GRADIENT FROM 219549 TO 219.549 PRESSURE: 679 16922.5 -13.4245 52.5789 14.3781 16960.2 -5.0092 63.9606 -14.1281 17093.7 GPRESSURE: 679 -3142.51 -68.9353 -14.8155 -74.919 -3445.53 47.7666 -11.2706 107.684 -3491.13 ENERGY: 679 181.7173 590.1548 1703.5275 23.3232 -244266.9779 20919.1386 49.2518 0.0000 0.0000 -220799.8647 0.0000 -220799.8647 -220799.8647 0.0000 16992.1415 -3359.7230 609237.9502 16992.1415 -3359.7230 PRESSURE: 680 16995.8 -5.77887 55.1644 22.8911 17028.5 -1.71039 68.5649 -10.145 17177.1 GPRESSURE: 680 -3076.12 -67.2135 -11.2953 -57.8377 -3397.16 52.6303 1.97152 107.987 -3409.39 TIMING: 680 CPU: 2.30182, 0.00314389/step Wall: 2.30182, 0.00314389/step, 0.00115276 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 283.0072 633.8309 1708.3740 29.8001 -244506.9505 21099.8557 49.6363 0.0000 0.0000 -220702.4463 0.0000 -220702.4463 -220702.4463 0.0000 17067.1398 -3294.2247 609237.9502 17067.1398 -3294.2247 LINE MINIMIZER BRACKET: DX 0.00113958 0.00113958 DU -135.606 97.4184 DUDX -219549 -17477 189893 PRESSURE: 681 16929.9 -12.663 52.9061 15.2255 16967 -4.63903 64.4905 -13.6892 17101.8 GPRESSURE: 681 -3137.84 -63.9783 -14.993 -69.816 -3437.58 46.5894 -6.15937 106.367 -3478.59 ENERGY: 681 187.0019 591.8066 1703.9015 23.7679 -244292.4946 20935.8267 49.2797 0.0000 0.0000 -220800.9104 0.0000 -220800.9104 -220800.9104 0.0000 16999.5638 -3351.3375 609237.9502 16999.5638 -3351.3375 LINE MINIMIZER BRACKET: DX 0.000113958 0.00102562 DU -1.04572 98.4641 DUDX -17477 2865.32 189893 PRESSURE: 682 16929 -12.7476 52.8754 15.131 16966.2 -4.66583 64.4337 -13.7262 17100.9 GPRESSURE: 682 -3138.64 -63.9237 -15.0407 -69.9609 -3438.09 46.5325 -6.27425 106.365 -3479.48 ENERGY: 682 186.3165 591.5676 1703.8549 23.7127 -244289.4382 20933.8240 49.2762 0.0000 0.0000 -220800.8863 0.0000 -220800.8863 -220800.8863 0.0000 16998.6850 -3352.0723 609237.9502 16998.6850 -3352.0723 LINE MINIMIZER BRACKET: DX 1.35582e-05 0.00102562 DU -0.0241003 98.4641 DUDX 418.783 2865.32 189893 PRESSURE: 683 16929.9 -12.6632 52.9061 15.2256 16967 -4.63873 64.4905 -13.6893 17101.8 GPRESSURE: 683 -3137.84 -63.9785 -14.993 -69.816 -3437.58 46.5897 -6.15942 106.367 -3478.59 ENERGY: 683 187.0019 591.8066 1703.9015 23.7679 -244292.4945 20935.8267 49.2797 0.0000 0.0000 -220800.9103 0.0000 -220800.9103 -220800.9103 0.0000 16999.5638 -3351.3375 609237.9502 16999.5638 -3351.3375 LINE MINIMIZER REDUCING GRADIENT FROM 196570 TO 196.57 PRESSURE: 684 16997.8 -5.49288 45.2534 23.0167 17048 -12.0975 58.7774 -20.3556 17161.7 GPRESSURE: 684 -3090.06 -57.1247 -24.1942 -58.4674 -3389.28 36.8648 -14.089 100.245 -3441.5 ENERGY: 684 183.5534 589.0573 1704.1377 21.1677 -244549.3487 21080.1601 49.3353 0.0000 0.0000 -220921.9370 0.0000 -220921.9370 -220921.9370 0.0000 17069.1607 -3306.9470 609237.9502 17069.1607 -3306.9470 PRESSURE: 685 17064.3 1.69459 32.3133 30.8289 17127.5 -22.8473 47.7734 -30.3102 17222.9 GPRESSURE: 685 -3042.22 -50.299 -37.2567 -45.9611 -3340.35 24.8898 -25.7071 91.2417 -3401.52 ENERGY: 685 280.9843 638.2607 1707.3888 22.0806 -244778.3548 21248.3968 49.6003 0.0000 0.0000 -220831.6433 0.0000 -220831.6433 -220831.6433 0.0000 17138.2440 -3261.3633 609237.9502 17138.2440 -3261.3633 LINE MINIMIZER BRACKET: DX 0.00115244 0.00115244 DU -121.027 90.2937 DUDX -196570 -12786.6 170851 PRESSURE: 686 17004.5 -4.77453 44.197 23.7985 17056 -13.0053 57.9137 -21.1848 17167.7 GPRESSURE: 686 -3085.27 -56.3722 -25.3226 -57.2359 -3384.43 35.7666 -15.1326 99.488 -3437.66 ENERGY: 686 188.7501 591.6256 1704.3156 21.1161 -244573.5473 21095.8691 49.3524 0.0000 0.0000 -220922.5185 0.0000 -220922.5185 -220922.5185 0.0000 17076.0487 -3302.4523 609237.9502 17076.0487 -3302.4523 LINE MINIMIZER BRACKET: DX 0.000115244 0.00103719 DU -0.581444 90.8751 DUDX -12786.6 5381.82 170851 PRESSURE: 687 17002.7 -4.96739 44.4738 23.5895 17053.9 -12.7683 58.1417 -20.9668 17166.2 GPRESSURE: 687 -3086.5 -56.5543 -25.0275 -57.5599 -3385.66 36.0484 -14.8754 99.6891 -3438.65 ENERGY: 687 187.3106 590.9073 1704.2646 21.1259 -244567.3317 21091.7936 49.3478 0.0000 0.0000 -220922.5819 0.0000 -220922.5819 -220922.5819 0.0000 17074.2682 -3303.6047 609237.9502 17074.2682 -3303.6047 LINE MINIMIZER BRACKET: DX 8.5503e-05 2.97406e-05 DU -0.644911 0.0634675 DUDX -12786.6 629.869 5381.82 PRESSURE: 688 17002.2 -5.02515 44.5507 23.5287 17053.3 -12.7038 58.2031 -20.9082 17165.7 GPRESSURE: 688 -3086.86 -56.6104 -24.9482 -57.6493 -3386.02 36.1239 -14.8057 99.7379 -3438.94 ENERGY: 688 186.9092 590.7072 1704.2504 21.1291 -244565.5466 21090.6220 49.3465 0.0000 0.0000 -220922.5822 0.0000 -220922.5822 -220922.5822 0.0000 17073.7534 -3303.9415 609237.9502 17073.7534 -3303.9415 LINE MINIMIZER BRACKET: DX 7.69527e-05 8.5503e-06 DU -0.64523 0.000318796 DUDX -12786.6 -736.451 629.869 LINE MINIMIZER REDUCING GRADIENT FROM 190602 TO 190.602 PRESSURE: 689 17085.9 -18.9229 58.5772 10.3036 17133.2 -8.96862 74.1555 -16.5201 17276.4 GPRESSURE: 689 -3029.28 -73.6439 -3.50259 -69.682 -3335.84 41.3992 4.57179 89.2396 -3355.88 ENERGY: 689 195.3424 594.9823 1706.3150 20.1113 -244839.3629 21240.1259 49.5790 0.0000 0.0000 -221032.9069 0.0000 -221032.9069 -221032.9069 0.0000 17165.2015 -3240.3317 609237.9502 17165.2015 -3240.3317 PRESSURE: 690 17167.7 -33.7236 68.0936 -3.82094 17214.1 -7.24076 85.5983 -14.138 17383.1 GPRESSURE: 690 -2973.47 -90.2916 13.8105 -81.1689 -3284.63 45.4812 19.237 77.2607 -3273.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 335.9188 654.9146 1711.8247 27.2445 -245081.3179 21416.1198 50.1015 0.0000 0.0000 -220885.1939 0.0000 -220885.1939 -220885.1939 0.0000 17254.9846 -3177.1678 609237.9502 17254.9846 -3177.1678 LINE MINIMIZER BRACKET: DX 0.00124953 0.00124953 DU -110.325 147.713 DUDX -190602 13821.7 217393 PRESSURE: 691 17077.6 -17.5964 57.3589 11.564 17125.3 -9.26642 72.7464 -16.8824 17265.5 GPRESSURE: 691 -3034.92 -71.9066 -5.56843 -68.5514 -3340.74 40.8717 2.74754 90.4261 -3364.12 ENERGY: 691 188.5071 591.7288 1705.9306 19.8547 -244813.4222 21224.0305 49.5427 0.0000 0.0000 -221033.8278 0.0000 -221033.8278 -221033.8278 0.0000 17156.1128 -3246.5933 609237.9502 17156.1128 -3246.5933 LINE MINIMIZER BRACKET: DX 0.00112458 0.000124953 DU -111.246 0.92087 DUDX -190602 -7157.13 13821.7 PRESSURE: 692 17079.6 -17.9446 57.666 11.2314 17127.2 -9.18915 73.1005 -16.7914 17268.2 GPRESSURE: 692 -3033.52 -72.3168 -5.07118 -68.8388 -3339.5 40.9941 3.1873 90.1521 -3362.07 ENERGY: 692 190.0518 592.3904 1706.0185 19.9104 -244819.8191 21227.9710 49.5514 0.0000 0.0000 -221033.9256 0.0000 -221033.9256 -221033.9256 0.0000 17158.3528 -3245.0310 609237.9502 17158.3528 -3245.0310 LINE MINIMIZER BRACKET: DX 3.0781e-05 9.41718e-05 DU -0.0977578 1.01863 DUDX -7157.13 -2111.15 13821.7 PRESSURE: 693 17080.2 -18.0637 57.7535 11.1175 17127.8 -9.17775 73.2015 -16.773 17269 GPRESSURE: 693 -3033.09 -72.4543 -4.92656 -68.9369 -3339.12 41.0194 3.31735 90.0566 -3361.46 ENERGY: 693 190.5405 592.5996 1706.0458 19.9285 -244821.7959 21229.1855 49.5541 0.0000 0.0000 -221033.9419 0.0000 -221033.9419 -221033.9419 0.0000 17159.0358 -3244.5552 609237.9502 17159.0358 -3244.5552 LINE MINIMIZER BRACKET: DX 9.41718e-06 8.47547e-05 DU -0.0163698 1.035 DUDX -2111.15 -566.994 13821.7 PRESSURE: 694 17080.8 -18.1539 57.8367 11.0315 17128.4 -9.15034 73.2977 -16.7405 17269.8 GPRESSURE: 694 -3032.71 -72.5648 -4.79038 -69.0109 -3338.77 41.0581 3.43445 89.9868 -3360.89 ENERGY: 694 190.9867 592.7906 1706.0706 19.9451 -244823.5212 21230.2774 49.5565 0.0000 0.0000 -221033.8943 0.0000 -221033.8943 -221033.8943 0.0000 17159.6569 -3244.1199 609237.9502 17159.6569 -3244.1199 LINE MINIMIZER BRACKET: DX 9.41718e-06 8.47547e-06 DU -0.0163698 0.0476792 DUDX -2111.15 -566.994 822.461 PRESSURE: 695 17080.3 -18.0674 57.759 11.1132 17127.9 -9.16618 73.2079 -16.7615 17269.1 GPRESSURE: 695 -3033.04 -72.4627 -4.91605 -68.9396 -3339.08 41.0317 3.32517 90.0589 -3361.39 ENERGY: 695 190.5848 592.6186 1706.0483 19.9301 -244821.9429 21229.2932 49.5544 0.0000 0.0000 -221033.9136 0.0000 -221033.9136 -221033.9136 0.0000 17159.1015 -3244.5073 609237.9502 17159.1015 -3244.5073 LINE MINIMIZER BRACKET: DX 9.41718e-06 8.47547e-07 DU -0.0163698 0.028317 DUDX -2111.15 -566.994 -428.663 PRESSURE: 696 17080.2 -18.0638 57.7534 11.1176 17127.8 -9.17774 73.2015 -16.7727 17269 GPRESSURE: 696 -3033.09 -72.4544 -4.92661 -68.9368 -3339.12 41.0194 3.31735 90.0568 -3361.46 ENERGY: 696 190.5405 592.5996 1706.0458 19.9285 -244821.7960 21229.1855 49.5541 0.0000 0.0000 -221033.9420 0.0000 -221033.9420 -221033.9420 0.0000 17159.0359 -3244.5551 609237.9502 17159.0359 -3244.5551 LINE MINIMIZER REDUCING GRADIENT FROM 181815 TO 181.815 PRESSURE: 697 17148.8 -13.5969 51.717 16.3121 17224 -7.31732 69.3144 -14.5518 17340.7 GPRESSURE: 697 -2987.04 -72.8197 -4.4617 -59.8083 -3253.12 52.1901 3.72402 87.3783 -3326.92 ENERGY: 697 198.9055 585.3148 1708.3182 22.0411 -245123.2186 21394.7697 49.9912 0.0000 0.0000 -221163.8781 0.0000 -221163.8781 -221163.8781 0.0000 17237.8444 -3189.0282 609237.9502 17237.8444 -3189.0282 PRESSURE: 698 17218.5 -11.1403 44.4602 19.4934 17320.1 -6.13062 64.2108 -12.9986 17417.9 GPRESSURE: 698 -2937.33 -75.2686 -4.90103 -52.9604 -3164.07 63.0022 2.88245 83.7491 -3283.7 ENERGY: 698 318.7842 642.0031 1711.9131 29.8618 -245383.3787 21592.9997 50.7680 0.0000 0.0000 -221037.0488 0.0000 -221037.0488 -221037.0488 0.0000 17318.8469 -3128.3647 609237.9502 17318.8469 -3128.3647 LINE MINIMIZER BRACKET: DX 0.00142271 0.00142271 DU -129.936 126.829 DUDX -181815 -1240.73 178804 PRESSURE: 699 17155.8 -13.2283 51.0582 16.7535 17233.7 -7.14506 68.8697 -14.342 17348.1 GPRESSURE: 699 -2982.22 -72.9074 -4.49563 -58.9871 -3244.35 53.2892 3.70114 87.0946 -3323 ENERGY: 699 205.8377 587.9818 1708.5958 22.5947 -245151.0665 21413.0874 50.0534 0.0000 0.0000 -221162.9157 0.0000 -221162.9157 -221162.9157 0.0000 17245.8471 -3183.1922 609237.9502 17245.8471 -3183.1922 LINE MINIMIZER BRACKET: DX 0.00142271 0.000142271 DU -129.936 0.962496 DUDX -181815 -1240.73 16524.4 PRESSURE: 700 17149.6 -13.5766 51.6605 16.3395 17225.1 -7.28595 69.2782 -14.5169 17341.4 GPRESSURE: 700 -2986.35 -72.8327 -2.44731 -59.7838 -3251.21 56.7507 1.31864 87.8751 -3321.39 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00313867 s/step 0.0181636 days/ns 211.535 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 199.5353 585.3830 1708.3325 22.0936 -245125.9681 21396.6019 49.9971 0.0000 0.0000 -221164.0247 0.0000 -221164.0247 -221164.0247 0.0000 17238.6600 -3186.3174 609237.9502 17238.6600 -3186.3174 LINE MINIMIZER BRACKET: DX 1.42271e-05 0.000128043 DU -0.146519 1.10902 DUDX -1240.73 320.233 16524.4 PRESSURE: 701 17149.5 -13.5893 51.6644 16.3272 17225 -7.28465 69.2797 -14.5133 17341.3 GPRESSURE: 701 -2986.41 -72.8381 -2.44835 -59.7989 -3251.3 56.7416 1.3142 87.8802 -3321.44 ENERGY: 701 199.4704 585.3570 1708.3296 22.0883 -245125.7241 21396.4126 49.9965 0.0000 0.0000 -221164.0696 0.0000 -221164.0696 -221164.0696 0.0000 17238.5719 -3186.3825 609237.9502 17238.5719 -3186.3825 LINE MINIMIZER BRACKET: DX 1.28043e-05 1.42271e-06 DU -0.191486 0.044967 DUDX -1240.73 139.959 320.233 LINE MINIMIZER REDUCING GRADIENT FROM 190968 TO 190.968 PRESSURE: 702 17202.3 -23.3425 41.7557 7.09385 17287 -5.92959 61.1676 -12.1564 17444 GPRESSURE: 702 -2951.83 -84.837 -0.929615 -71.8347 -3204.2 69.4552 -8.30838 90.9161 -3237.75 ENERGY: 702 200.0009 597.6925 1708.9628 22.3320 -245409.6494 21559.8770 50.3459 0.0000 0.0000 -221270.4382 0.0000 -221270.4382 -221270.4382 0.0000 17311.0606 -3131.2577 609237.9502 17311.0606 -3131.2577 PRESSURE: 703 17258.8 -35.8832 33.4814 -4.9255 17343.9 -3.09669 54.689 -8.3254 17546.8 GPRESSURE: 703 -2912.11 -100.335 3.0113 -86.4509 -3159.03 84.6579 -15.8391 95.8991 -3150.86 ENERGY: 703 354.2900 667.9629 1712.5831 28.3283 -245651.7770 21755.3057 50.9925 0.0000 0.0000 -221082.3146 0.0000 -221082.3146 -221082.3146 0.0000 17383.1410 -3073.9968 609237.9502 17383.1410 -3073.9968 LINE MINIMIZER BRACKET: DX 0.00132004 0.00132004 DU -106.369 188.124 DUDX -190968 30393.4 255585 PRESSURE: 704 17194.9 -21.817 43.0414 8.54605 17278.9 -6.2315 62.2093 -12.5989 17429.9 GPRESSURE: 704 -2956.82 -82.9564 -1.30785 -70.0626 -3210.54 67.5324 -7.06352 90.3118 -3249.29 ENERGY: 704 190.8892 592.3559 1708.6879 21.9775 -245373.1568 21535.6770 50.2805 0.0000 0.0000 -221273.2888 0.0000 -221273.2888 -221273.2888 0.0000 17301.2187 -3138.8836 609237.9502 17301.2187 -3138.8836 LINE MINIMIZER BRACKET: DX 0.00113927 0.000180767 DU -109.219 2.85059 DUDX -190968 -489.886 30393.4 PRESSURE: 705 17195.6 -21.9624 42.9071 8.40888 17279.7 -6.20631 62.0992 -12.5597 17431.3 GPRESSURE: 705 -2956.33 -83.1297 -1.28178 -70.2375 -3209.92 67.7183 -7.19188 90.3613 -3248.12 ENERGY: 705 191.6696 592.8206 1708.7120 22.0082 -245376.8467 21538.0715 50.2868 0.0000 0.0000 -221273.2780 0.0000 -221273.2780 -221273.2780 0.0000 17302.2048 -3138.1217 609237.9502 17302.2048 -3138.1217 LINE MINIMIZER BRACKET: DX 0.00113927 1.80767e-05 DU -109.219 0.0107974 DUDX -190968 -489.886 2565.37 PRESSURE: 706 17195 -21.8394 43.0114 8.52605 17279.1 -6.2352 62.1839 -12.5984 17430.2 GPRESSURE: 706 -2956.72 -82.9818 -1.30077 -70.093 -3210.39 67.565 -7.09395 90.3152 -3249.02 ENERGY: 706 191.0625 592.4596 1708.6933 21.9843 -245373.9831 21536.2149 50.2819 0.0000 0.0000 -221273.2865 0.0000 -221273.2865 -221273.2865 0.0000 17301.4421 -3138.7105 609237.9502 17301.4421 -3138.7105 LINE MINIMIZER BRACKET: DX 0.00113927 4.07264e-06 DU -109.219 0.00228497 DUDX -190968 -489.886 198.602 PRESSURE: 707 17194.9 -21.8256 43.0379 8.54059 17278.9 -6.23332 62.2061 -12.5986 17430 GPRESSURE: 707 -2956.8 -82.9635 -1.30171 -70.0718 -3210.51 67.5384 -7.07015 90.3118 -3249.22 ENERGY: 707 190.9295 592.3800 1708.6892 21.9791 -245373.3619 21535.8051 50.2808 0.0000 0.0000 -221273.2982 0.0000 -221273.2982 -221273.2982 0.0000 17301.2693 -3138.8443 609237.9502 17301.2693 -3138.8443 LINE MINIMIZER BRACKET: DX 9.4921e-07 3.12343e-06 DU -0.0093605 0.0116455 DUDX -489.886 -328.934 198.602 PRESSURE: 708 17194.9 -21.8292 43.0322 8.5353 17278.9 -6.24209 62.2005 -12.6075 17430 GPRESSURE: 708 -2956.8 -82.9648 -1.30545 -70.0784 -3210.5 67.5307 -7.07344 90.3038 -3249.2 ENERGY: 708 190.9427 592.3880 1708.6896 21.9796 -245373.4150 21535.8374 50.2809 0.0000 0.0000 -221273.2968 0.0000 -221273.2968 -221273.2968 0.0000 17301.2848 -3138.8330 609237.9502 17301.2848 -3138.8330 LINE MINIMIZER BRACKET: DX 9.4921e-07 3.12343e-07 DU -0.0093605 0.00139317 DUDX -489.886 -328.934 -276.426 PRESSURE: 709 17194.9 -21.8255 43.038 8.54055 17278.9 -6.23324 62.206 -12.5985 17430 GPRESSURE: 709 -2956.8 -82.9635 -1.30167 -70.0718 -3210.51 67.5385 -7.07022 90.3119 -3249.22 ENERGY: 709 190.9295 592.3800 1708.6892 21.9791 -245373.3617 21535.8051 50.2808 0.0000 0.0000 -221273.2980 0.0000 -221273.2980 -221273.2980 0.0000 17301.2692 -3138.8444 609237.9502 17301.2692 -3138.8444 LINE MINIMIZER REDUCING GRADIENT FROM 191770 TO 191.77 PRESSURE: 710 17263.6 -3.6557 54.8051 27.0012 17324.9 -5.19028 74.8511 -10.8328 17485.4 GPRESSURE: 710 -2897.2 -61.3812 17.3896 -47.4596 -3181.36 71.2747 8.10546 86.369 -3207.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 174.6440 593.5348 1707.7315 21.4884 -245592.0584 21657.8522 50.4962 0.0000 0.0000 -221386.3113 0.0000 -221386.3113 -221386.3113 0.0000 17357.9750 -3095.4905 609237.9502 17357.9750 -3095.4905 PRESSURE: 711 17335 13.2186 63.842 44.1694 17362.3 -3.41316 84.7675 -8.3359 17546 GPRESSURE: 711 -2833.67 -41.7913 34.1506 -26.4736 -3159.46 75.5107 21.2856 82.3873 -3159.23 ENERGY: 711 233.1520 631.4825 1708.6847 29.5091 -245785.0239 21798.1427 50.9007 0.0000 0.0000 -221333.1522 0.0000 -221333.1522 -221333.1522 0.0000 17414.4298 -3050.7884 609237.9502 17414.4298 -3050.7884 LINE MINIMIZER BRACKET: DX 0.00101553 0.00101553 DU -113.013 53.1591 DUDX -191770 -29990.9 135653 PRESSURE: 712 17276.4 -0.405262 56.6812 30.3058 17332.4 -4.9497 76.8879 -10.4616 17496 GPRESSURE: 712 -2885.95 -57.5874 20.6152 -43.4664 -3176.86 71.9835 10.6798 85.6132 -3199.65 ENERGY: 712 179.7274 597.6397 1707.7693 22.2737 -245629.1666 21681.9929 50.5558 0.0000 0.0000 -221389.2079 0.0000 -221389.2079 -221389.2079 0.0000 17368.2518 -3087.4840 609237.9502 17368.2518 -3087.4840 LINE MINIMIZER BRACKET: DX 0.000184951 0.000830579 DU -2.89656 56.0557 DUDX -29990.9 -84.1837 135653 LINE MINIMIZER REDUCING GRADIENT FROM 174193 TO 174.193 PRESSURE: 713 17323.9 -5.92437 42.4695 25.132 17432.7 -9.91299 64.0313 -14.9906 17588.5 GPRESSURE: 713 -2867.25 -55.7591 -4.81578 -50.7545 -3104.3 63.0019 -7.58261 67.5282 -3132.61 ENERGY: 713 204.3265 593.3575 1707.8548 23.0506 -245934.7963 21852.8477 51.1363 0.0000 0.0000 -221502.2230 0.0000 -221502.2230 -221502.2230 0.0000 17448.3685 -3034.7191 609237.9502 17448.3685 -3034.7191 PRESSURE: 714 17373.5 -13.7429 24.1814 17.6594 17536.4 -16.7065 47.1034 -21.3457 17678.3 GPRESSURE: 714 -2845.91 -55.7123 -31.8268 -59.0171 -3027.3 53.2943 -28.2947 47.0214 -3066.03 ENERGY: 714 367.2340 659.7380 1712.5484 31.7534 -246188.7001 22060.0320 52.1118 0.0000 0.0000 -221305.2825 0.0000 -221305.2825 -221305.2825 0.0000 17529.4201 -2979.7450 609237.9502 17529.4201 -2979.7450 LINE MINIMIZER BRACKET: DX 0.0015354 0.0015354 DU -113.015 196.941 DUDX -174193 27564.6 228418 PRESSURE: 715 17317.3 -4.98169 44.6338 26.0283 17418.9 -9.14079 66.0122 -14.2757 17576.2 GPRESSURE: 715 -2869.91 -56.04 -1.15692 -49.6866 -3114.39 64.3043 -4.86903 70.1357 -3141.62 ENERGY: 715 192.7054 589.5469 1707.5888 22.5259 -245896.1770 21827.5168 51.0339 0.0000 0.0000 -221505.2593 0.0000 -221505.2593 -221505.2593 0.0000 17437.4613 -3041.9756 609237.9502 17437.4613 -3041.9756 LINE MINIMIZER BRACKET: DX 0.00132624 0.000209165 DU -116.051 3.03633 DUDX -174193 -377.955 27564.6 PRESSURE: 716 17318 -5.06885 44.4215 25.9453 17420.3 -9.21705 65.8181 -14.3488 17577.4 GPRESSURE: 716 -2869.64 -56.0182 -1.51566 -49.7876 -3113.38 64.1779 -5.13564 69.8736 -3140.72 ENERGY: 716 193.7443 589.8445 1707.6134 22.5718 -245900.0505 21830.0136 51.0438 0.0000 0.0000 -221505.2190 0.0000 -221505.2190 -221505.2190 0.0000 17438.5557 -3041.2471 609237.9502 17438.5557 -3041.2471 LINE MINIMIZER BRACKET: DX 0.00132624 2.09165e-05 DU -116.051 0.0403735 DUDX -174193 -377.955 2374.68 PRESSURE: 717 17317.4 -4.98794 44.6169 26.0213 17419.1 -9.15101 65.9976 -14.2852 17576.3 GPRESSURE: 717 -2869.89 -56.0356 -1.18993 -49.6933 -3114.29 64.2907 -4.89445 70.1065 -3141.53 ENERGY: 717 192.8081 589.5761 1707.5912 22.5304 -245896.5693 21827.7623 51.0349 0.0000 0.0000 -221505.2662 0.0000 -221505.2662 -221505.2662 0.0000 17437.5678 -3041.9053 609237.9502 17437.5678 -3041.9053 LINE MINIMIZER BRACKET: DX 2.09165e-06 1.88249e-05 DU -0.00683188 0.0472054 DUDX -377.955 -103.293 2374.68 LINE MINIMIZER REDUCING GRADIENT FROM 162210 TO 162.21 PRESSURE: 718 17415.2 -3.72984 67.0645 27.6861 17500.9 8.54642 89.7663 3.55788 17645.2 GPRESSURE: 718 -2800.05 -49.4997 26.1562 -49.363 -3061.14 88.1281 14.2633 79.5319 -3097.54 ENERGY: 718 192.6729 592.5415 1707.4540 20.9602 -246152.8877 21961.9329 51.4595 0.0000 0.0000 -221625.8667 0.0000 -221625.8667 -221625.8667 0.0000 17520.4266 -2986.2425 609237.9502 17520.4266 -2986.2425 PRESSURE: 719 17515.7 -0.0169415 85.3473 31.8041 17586.8 25.4566 109.372 20.6205 17709.2 GPRESSURE: 719 -2726.52 -41.8215 51.5354 -46.8834 -3001.55 112.158 30.9249 88.8295 -3054.77 ENERGY: 719 288.1424 638.9186 1714.6384 32.0116 -246368.0646 22123.3538 52.1446 0.0000 0.0000 -221518.8551 0.0000 -221518.8551 -221518.8551 0.0000 17603.9164 -2927.6132 609237.9502 17603.9164 -2927.6132 LINE MINIMIZER BRACKET: DX 0.00143485 0.00143485 DU -120.601 107.012 DUDX -162210 -5061 154107 PRESSURE: 720 17425 -3.49374 69.034 27.9621 17509.3 10.2684 91.8683 5.29433 17651.9 GPRESSURE: 720 -2803.74 -55.5326 31.1911 -53.7878 -3055.54 87.7747 19.5243 77.1587 -3094.5 TIMING: 720 CPU: 2.42765, 0.00314566/step Wall: 2.42765, 0.00314566/step, 0.00111846 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 197.9042 595.2464 1707.8499 21.4631 -246176.2812 21976.8159 51.5163 0.0000 0.0000 -221625.4855 0.0000 -221625.4855 -221625.4855 0.0000 17528.7366 -2984.5923 609237.9502 17528.7366 -2984.5923 LINE MINIMIZER BRACKET: DX 0.00143485 0.000143485 DU -120.601 0.381259 DUDX -162210 -5061 10668.1 PRESSURE: 721 17418.4 -3.64982 67.6943 27.7789 17503.6 9.10511 90.4397 4.1229 17647.5 GPRESSURE: 721 -2808.56 -55.9949 29.4502 -53.8648 -3059.36 86.1637 18.3427 76.537 -3097.39 ENERGY: 721 194.2642 593.4063 1707.5791 21.1092 -246160.6703 21966.7802 51.4778 0.0000 0.0000 -221626.0534 0.0000 -221626.0534 -221626.0534 0.0000 17523.1403 -2988.4373 609237.9502 17523.1403 -2988.4373 LINE MINIMIZER BRACKET: DX 4.70435e-05 9.64413e-05 DU -0.186641 0.5679 DUDX -5061 -24.412 10668.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 195049 TO 195.049 PRESSURE: 722 17373.9 -11.1197 45.0297 20.3425 17495.9 -6.90047 67.7372 -11.7931 17650.4 GPRESSURE: 722 -2860.34 -68.8072 0.185041 -59.4448 -3066.13 60.9684 -1.15232 59.399 -3091.14 ENERGY: 722 202.7399 578.7368 1706.2648 19.8742 -246185.9847 21952.6857 51.3936 0.0000 0.0000 -221674.2898 0.0000 -221674.2898 -221674.2898 0.0000 17506.7008 -3005.8706 609237.9502 17506.7008 -3005.8706 PRESSURE: 723 17314.3 -20.5077 15.8977 10.9864 17474.9 -26.8113 38.5667 -31.6106 17630.3 GPRESSURE: 723 -2931 -83.5546 -33.4866 -66.9268 -3088.35 33.1394 -25.4657 39.2372 -3111.84 ENERGY: 723 405.8316 609.5020 1706.0603 20.6313 -246210.3232 21941.2636 51.5149 0.0000 0.0000 -221475.5194 0.0000 -221475.5194 -221475.5194 0.0000 17473.1638 -3043.7267 609237.9502 17473.1638 -3043.7267 LINE MINIMIZER BRACKET: DX 0.000882317 0.000882317 DU -48.2364 198.77 DUDX -195049 85639.9 365120 PRESSURE: 724 17389 -8.63888 52.6425 22.8137 17499.6 -1.60505 75.3621 -6.52413 17651.9 GPRESSURE: 724 -2842.54 -64.6853 9.56278 -57.5778 -3062.41 68.9421 5.28206 64.9545 -3090.18 ENERGY: 724 179.4854 578.4948 1706.5461 20.0011 -246178.3769 21956.7086 51.3975 0.0000 0.0000 -221685.7434 0.0000 -221685.7434 -221685.7434 0.0000 17513.5300 -2998.3765 609237.9502 17513.5300 -2998.3765 LINE MINIMIZER BRACKET: DX 0.000613051 0.000269266 DU -59.69 11.4536 DUDX -195049 -84.8845 85639.9 LINE MINIMIZER REDUCING GRADIENT FROM 112022 TO 112.022 PRESSURE: 725 17396.2 -8.15039 59.8157 23.3352 17480.5 5.06207 82.5743 0.188385 17640.7 GPRESSURE: 725 -2839.18 -66.8666 18.4568 -55.1259 -3086.6 75.1869 14.6017 73.7962 -3107.7 ENERGY: 725 176.1406 568.7392 1705.4906 19.5817 -246216.5009 21928.7483 51.3624 0.0000 0.0000 -221766.4381 0.0000 -221766.4381 -221766.4381 0.0000 17505.7814 -3011.1615 609237.9502 17505.7814 -3011.1615 PRESSURE: 726 17400.3 -8.16528 64.6523 23.3553 17458.8 11.274 87.4511 6.44368 17627.8 GPRESSURE: 726 -2840.75 -69.0605 26.2329 -52.7156 -3113.79 81.7345 22.7405 82.5097 -3128.12 ENERGY: 726 210.0406 578.3838 1705.7204 20.9809 -246251.8837 21904.6867 51.4114 0.0000 0.0000 -221780.6599 0.0000 -221780.6599 -221780.6599 0.0000 17495.6180 -3027.5537 609237.9502 17495.6180 -3027.5537 PRESSURE: 727 17401.5 -8.69923 67.3337 22.8577 17434.5 17.056 90.1717 12.2702 17613 GPRESSURE: 727 -2847.16 -71.3557 32.3859 -50.4618 -3143.87 88.2492 29.1948 90.7272 -3150.93 ENERGY: 727 281.3438 607.3711 1707.2195 24.2032 -246284.4600 21884.4776 51.5443 0.0000 0.0000 -221728.3005 0.0000 -221728.3005 -221728.3005 0.0000 17483.0119 -3047.3197 609237.9502 17483.0119 -3047.3197 LINE MINIMIZER BRACKET: DX 0.00101633 0.00101633 DU -14.2218 52.3594 DUDX -46703.5 18462.1 82368.4 PRESSURE: 728 17399.5 -8.08887 63.5497 23.4218 17465.2 9.57872 86.3366 4.73513 17631.6 GPRESSURE: 728 -2839.72 -68.3775 24.1517 -53.4184 -3105.78 79.8226 20.5418 80.051 -3122.01 ENERGY: 728 196.5194 573.5906 1705.5174 20.3973 -246242.1175 21911.1354 51.3889 0.0000 0.0000 -221783.5686 0.0000 -221783.5686 -221783.5686 0.0000 17498.7481 -3022.5045 609237.9502 17498.7481 -3022.5045 LINE MINIMIZER BRACKET: DX 0.000727265 0.000289069 DU -17.1305 2.90865 DUDX -46703.5 -176.063 18462.1 PRESSURE: 729 17399.6 -8.09971 63.682 23.4126 17464.5 9.74558 86.4695 4.90309 17631.2 GPRESSURE: 729 -2839.8 -68.4512 24.3755 -53.358 -3106.56 80.0052 20.7741 80.2892 -3122.62 ENERGY: 729 197.7267 573.9880 1705.5324 20.4490 -246243.1072 21910.4714 51.3908 0.0000 0.0000 -221783.5489 0.0000 -221783.5489 -221783.5489 0.0000 17498.4411 -3022.9942 609237.9502 17498.4411 -3022.9942 LINE MINIMIZER BRACKET: DX 0.000727265 2.89069e-05 DU -17.1305 0.019679 DUDX -46703.5 -176.063 1675.39 PRESSURE: 730 17399.5 -8.08785 63.5601 23.4236 17465.1 9.5892 86.347 4.74553 17631.6 GPRESSURE: 730 -2839.73 -68.3849 24.1726 -53.4092 -3105.86 79.8356 20.5624 80.0657 -3122.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 196.6420 573.6307 1705.5189 20.4026 -246242.2035 21911.0635 51.3891 0.0000 0.0000 -221783.5569 0.0000 -221783.5569 -221783.5569 0.0000 17498.7172 -3022.5526 609237.9502 17498.7172 -3022.5526 LINE MINIMIZER BRACKET: DX 0.000727265 2.96989e-06 DU -17.1305 0.0116742 DUDX -46703.5 -176.063 14.0045 LINE MINIMIZER REDUCING GRADIENT FROM 168880 TO 168.88 PRESSURE: 731 17340.1 -19.5003 61.8599 12.1017 17441.9 13.6259 85.1654 8.08154 17578 GPRESSURE: 731 -2913.9 -76.7151 23.7684 -63.3674 -3135.27 84.179 18.7802 90.3207 -3185.11 ENERGY: 731 189.4764 585.3317 1707.0266 20.4588 -246334.1518 21865.0603 51.4773 0.0000 0.0000 -221915.3208 0.0000 -221915.3208 -221915.3208 0.0000 17453.3319 -3078.0943 609237.9502 17453.3319 -3078.0943 PRESSURE: 732 17281.1 -29.7263 57.4725 1.96644 17416.3 18.3063 81.2953 12.0675 17526 GPRESSURE: 732 -2988.15 -84.1115 22.455 -72.6555 -3168.88 90.2644 15.4346 101.43 -3246.87 ENERGY: 732 267.4576 653.2134 1710.2761 23.3185 -246407.7744 21840.5194 51.7651 0.0000 0.0000 -221861.2244 0.0000 -221861.2244 -221861.2244 0.0000 17407.8098 -3134.6319 609237.9502 17407.8098 -3134.6319 LINE MINIMIZER BRACKET: DX 0.00133408 0.00133408 DU -131.764 54.0963 DUDX -168880 -28428 110525 PRESSURE: 733 17327.9 -21.7168 61.1627 9.90402 17436.8 14.5274 84.5747 8.84205 17567.2 GPRESSURE: 733 -2929.22 -78.3431 23.5527 -65.36 -3141.79 85.2749 18.2107 92.5647 -3197.92 ENERGY: 733 198.4809 594.6024 1707.5840 20.8349 -246350.8308 21858.2608 51.5200 0.0000 0.0000 -221919.5478 0.0000 -221919.5478 -221919.5478 0.0000 17443.9825 -3089.6453 609237.9502 17443.9825 -3089.6453 LINE MINIMIZER BRACKET: DX 0.00027491 0.00105917 DU -4.227 58.3233 DUDX -28428 160.387 110525 LINE MINIMIZER REDUCING GRADIENT FROM 213608 TO 213.608 PRESSURE: 734 17329 -29.1203 62.2084 2.67232 17421.5 17.7475 85.3878 11.4371 17550.4 GPRESSURE: 734 -2940.8 -91.7225 18.8541 -74.187 -3160.95 75.0785 21.8275 94.4558 -3216.12 ENERGY: 734 203.1221 604.2124 1709.1304 20.6477 -246456.1846 21826.0709 51.5581 0.0000 0.0000 -222041.4431 0.0000 -222041.4431 -222041.4431 0.0000 17433.6497 -3105.9568 609237.9502 17433.6497 -3105.9568 PRESSURE: 735 17329.5 -37.683 54.3562 -5.71686 17405.1 17.4267 77.2978 10.4955 17534.2 GPRESSURE: 735 -2957.15 -105.522 7.47578 -83.3591 -3180.62 62.8773 18.047 94.5076 -3235.07 ENERGY: 735 372.8609 682.3270 1713.4804 23.2871 -246530.2508 21827.8151 51.8502 0.0000 0.0000 -221858.6300 0.0000 -221858.6300 -221858.6300 0.0000 17422.9390 -3124.2822 609237.9502 17422.9390 -3124.2822 LINE MINIMIZER BRACKET: DX 0.00128719 0.00128719 DU -121.895 182.813 DUDX -213608 24362.7 259261 PRESSURE: 736 17328.9 -28.3747 62.479 3.40042 17423.2 17.6478 85.683 11.4024 17552.1 GPRESSURE: 736 -2939.39 -90.408 19.6328 -73.2442 -3158.91 76.1859 21.7567 94.4144 -3214.24 ENERGY: 736 194.9629 599.7269 1708.8190 20.5395 -246446.8081 21827.7871 51.5422 0.0000 0.0000 -222043.4305 0.0000 -222043.4305 -222043.4305 0.0000 17434.7258 -3104.1818 609237.9502 17434.7258 -3104.1818 LINE MINIMIZER BRACKET: DX 0.0011555 0.000131694 DU -123.883 1.98744 DUDX -213608 -321.953 24362.7 PRESSURE: 737 17328.9 -28.4619 62.4589 3.31524 17423 17.6616 85.6598 11.4091 17551.9 GPRESSURE: 737 -2939.53 -90.5531 19.565 -73.3458 -3159.12 76.0691 21.7658 94.4224 -3214.45 ENERGY: 737 195.6940 600.1037 1708.8471 20.5489 -246447.7731 21827.5893 51.5436 0.0000 0.0000 -222043.4464 0.0000 -222043.4464 -222043.4464 0.0000 17434.6101 -3104.3660 609237.9502 17434.6101 -3104.3660 LINE MINIMIZER BRACKET: DX 1.31694e-05 0.000118525 DU -0.0158742 2.00331 DUDX -321.953 2107.94 24362.7 PRESSURE: 738 17328.9 -28.4377 62.4693 3.33856 17423 17.6608 85.6703 11.4119 17552 GPRESSURE: 738 -2939.49 -90.5102 19.5877 -73.3179 -3159.05 76.1125 21.765 94.4223 -3214.38 ENERGY: 738 195.4596 599.9831 1708.8382 20.5459 -246447.4752 21827.6523 51.5431 0.0000 0.0000 -222043.4531 0.0000 -222043.4531 -222043.4531 0.0000 17434.6479 -3104.3057 609237.9502 17434.6479 -3104.3057 LINE MINIMIZER BRACKET: DX 8.98023e-06 4.18921e-06 DU -0.0226156 0.00674142 DUDX -321.953 1335.03 2107.94 PRESSURE: 739 17328.9 -28.4322 62.4691 3.34275 17423.1 17.6517 85.6692 11.4037 17552 GPRESSURE: 739 -2939.47 -90.4984 19.5965 -73.3112 -3159.03 76.1172 21.7594 94.4153 -3214.37 ENERGY: 739 195.3729 599.9385 1708.8348 20.5448 -246447.3840 21827.6732 51.5430 0.0000 0.0000 -222043.4768 0.0000 -222043.4768 -222043.4768 0.0000 17434.6557 -3104.2912 609237.9502 17434.6557 -3104.2912 LINE MINIMIZER BRACKET: DX 7.42461e-06 1.55562e-06 DU -0.0463401 0.0237245 DUDX -321.953 1048.04 1335.03 PRESSURE: 740 17328.9 -28.4225 62.468 3.35406 17423.1 17.6422 85.6707 11.3953 17552 GPRESSURE: 740 -2937.57 -92.6989 19.3599 -71.9745 -3156.19 76.9509 20.5101 95.6218 -3211.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 195.3317 599.9172 1708.8333 20.5442 -246447.3242 21827.6849 51.5429 0.0000 0.0000 -222043.4701 0.0000 -222043.4701 -222043.4701 0.0000 17434.6625 -3101.7739 609237.9502 17434.6625 -3101.7739 LINE MINIMIZER BRACKET: DX 7.42461e-07 1.55562e-06 DU -0.00676733 0.0237245 DUDX 910.845 1048.04 1335.03 PRESSURE: 741 17328.9 -28.4322 62.4682 3.34304 17423.1 17.6521 85.6691 11.4034 17552 GPRESSURE: 741 -2937.58 -92.7122 19.3586 -71.9884 -3156.19 76.9572 20.5099 95.6306 -3211.58 ENERGY: 741 195.3729 599.9385 1708.8348 20.5448 -246447.3826 21827.6733 51.5430 0.0000 0.0000 -222043.4753 0.0000 -222043.4753 -222043.4753 0.0000 17434.6553 -3101.7843 609237.9502 17434.6553 -3101.7843 LINE MINIMIZER REDUCING GRADIENT FROM 204919 TO 204.919 PRESSURE: 742 17333.9 -28.0853 75.8728 3.78529 17411.6 16.5579 98.3812 10.5628 17540.7 GPRESSURE: 742 -2948.56 -97.0994 22.7868 -74.0986 -3193.64 68.5143 32.5543 98.9542 -3237.56 ENERGY: 742 185.3538 585.2887 1706.6749 19.9618 -246528.4456 21815.1649 51.4438 0.0000 0.0000 -222164.5576 0.0000 -222164.5576 -222164.5576 0.0000 17428.7256 -3126.5875 609237.9502 17428.7256 -3126.5875 PRESSURE: 743 17338.4 -29.0009 87.7432 2.9658 17396.9 14.3958 109.563 8.65797 17529.4 GPRESSURE: 743 -2960.01 -102.75 25.7975 -77.8252 -3233.5 61.2631 44.6708 102.87 -3265.77 ENERGY: 743 264.0764 613.0552 1705.1915 21.9649 -246592.1299 21819.8280 51.5220 0.0000 0.0000 -222116.4919 0.0000 -222116.4919 -222116.4919 0.0000 17421.5534 -3153.0923 609237.9502 17421.5534 -3153.0923 LINE MINIMIZER BRACKET: DX 0.00100386 0.00100386 DU -121.082 48.0657 DUDX -204919 -36175 130215 PRESSURE: 744 17334.9 -28.1739 78.5778 3.7166 17408.7 16.1869 100.937 10.2464 17538.3 GPRESSURE: 744 -2950.96 -98.1997 23.5054 -74.7476 -3202.03 66.8435 35.1691 99.7534 -3243.41 ENERGY: 744 194.8458 587.6088 1706.2889 20.1596 -246543.5577 21814.7206 51.4457 0.0000 0.0000 -222168.4882 0.0000 -222168.4882 -222168.4882 0.0000 17427.2982 -3132.1352 609237.9502 17427.2982 -3132.1352 LINE MINIMIZER BRACKET: DX 0.000216015 0.000787846 DU -3.93054 51.9962 DUDX -36175 -255.633 130215 PRESSURE: 745 17335.3 -28.2277 79.5378 3.67196 17407.6 16.0355 101.844 10.1177 17537.4 GPRESSURE: 745 -2951.82 -98.6168 23.7465 -75.0072 -3205.13 66.2525 36.1146 100.051 -3245.59 ENERGY: 745 199.3311 588.9551 1706.1564 20.2623 -246548.8871 21814.7632 51.4485 0.0000 0.0000 -222167.9706 0.0000 -222167.9706 -222167.9706 0.0000 17426.7646 -3134.1820 609237.9502 17426.7646 -3134.1820 LINE MINIMIZER BRACKET: DX 0.000216015 7.87846e-05 DU -3.93054 0.517567 DUDX -36175 -255.633 12870.1 PRESSURE: 746 17335 -28.1935 78.6777 3.69875 17408.6 16.1718 101.032 10.2345 17538.2 GPRESSURE: 746 -2951.04 -98.2576 23.5314 -74.7867 -3202.34 66.7839 35.2682 99.7846 -3243.65 ENERGY: 746 195.2697 587.7313 1706.2754 20.1692 -246544.1280 21814.7233 51.4460 0.0000 0.0000 -222168.5132 0.0000 -222168.5132 -222168.5132 0.0000 17427.2418 -3132.3430 609237.9502 17427.2418 -3132.3430 LINE MINIMIZER BRACKET: DX 7.87846e-06 7.09061e-05 DU -0.0249766 0.542543 DUDX -255.633 1056.88 12870.1 PRESSURE: 747 17334.9 -28.1911 78.6596 3.7012 17408.6 16.1817 101.015 10.2432 17538.2 GPRESSURE: 747 -2951.04 -98.2501 23.5241 -74.7814 -3202.33 66.8002 35.2493 99.7888 -3243.61 ENERGY: 747 195.2164 587.7158 1706.2771 20.1680 -246544.0819 21814.7148 51.4459 0.0000 0.0000 -222168.5438 0.0000 -222168.5438 -222168.5438 0.0000 17427.2389 -3132.3270 609237.9502 17427.2389 -3132.3270 LINE MINIMIZER BRACKET: DX 6.89356e-06 9.84897e-07 DU -0.0556732 0.0306966 DUDX -255.633 892.585 1056.88 PRESSURE: 748 17334.9 -28.1864 78.6495 3.70545 17408.6 16.1875 101.006 10.2475 17538.2 GPRESSURE: 748 -2951.03 -98.2393 23.5208 -74.7752 -3202.29 66.8088 35.2416 99.7901 -3243.59 ENERGY: 748 195.1792 587.7050 1706.2783 20.1671 -246544.0159 21814.7213 51.4459 0.0000 0.0000 -222168.5191 0.0000 -222168.5191 -222168.5191 0.0000 17427.2498 -3132.3033 609237.9502 17427.2498 -3132.3033 LINE MINIMIZER BRACKET: DX 6.89356e-07 9.84897e-07 DU -0.0247789 0.0306966 DUDX 777.876 892.585 1056.88 PRESSURE: 749 17334.9 -28.191 78.6595 3.70127 17408.6 16.1815 101.015 10.243 17538.2 GPRESSURE: 749 -2951.04 -98.2501 23.524 -74.7813 -3202.33 66.8 35.2493 99.7886 -3243.61 ENERGY: 749 195.2164 587.7158 1706.2771 20.1680 -246544.0818 21814.7148 51.4459 0.0000 0.0000 -222168.5438 0.0000 -222168.5438 -222168.5438 0.0000 17427.2389 -3132.3270 609237.9502 17427.2389 -3132.3270 LINE MINIMIZER REDUCING GRADIENT FROM 161587 TO 161.587 PRESSURE: 750 17365.6 -10.4932 66.4804 21.4716 17411.7 17.2155 88.4935 11.8202 17535.2 GPRESSURE: 750 -2924.76 -78.4393 9.19502 -57.0567 -3208.59 68.7887 23.1134 110.797 -3264.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 196.6050 588.0775 1703.2099 20.7407 -246623.0559 21805.3256 51.4381 0.0000 0.0000 -222257.6590 0.0000 -222257.6590 -222257.6590 0.0000 17437.4946 -3132.5281 609237.9502 17437.4946 -3132.5281 PRESSURE: 751 17387.8 6.23756 54.4889 38.276 17405.7 16.8237 76.1607 11.9732 17526.2 GPRESSURE: 751 -2908.14 -58.6591 -3.65413 -39.3421 -3223.85 70.3495 11.9379 121.347 -3292.5 ENERGY: 751 335.1692 652.5852 1703.7519 24.9519 -246685.7980 21812.5638 51.6954 0.0000 0.0000 -222105.0805 0.0000 -222105.0805 -222105.0805 0.0000 17439.9060 -3141.4976 609237.9502 17439.9060 -3141.4976 LINE MINIMIZER BRACKET: DX 0.00130433 0.00130433 DU -89.1152 152.578 DUDX -161587 24133.4 206259 PRESSURE: 752 17362.1 -12.7497 68.0906 19.2047 17411.8 17.1749 90.1491 11.7069 17535.9 GPRESSURE: 752 -2927.59 -81.0579 11.0073 -59.4228 -3207.32 68.5277 24.6551 109.375 -3261.05 ENERGY: 752 188.5566 584.3551 1703.3841 20.4688 -246613.5994 21805.5757 51.4241 0.0000 0.0000 -222259.8350 0.0000 -222259.8350 -222259.8350 0.0000 17436.6060 -3131.9867 609237.9502 17436.6060 -3131.9867 LINE MINIMIZER BRACKET: DX 0.0011341 0.000170232 DU -91.2912 2.17601 DUDX -161587 -192.88 24133.4 PRESSURE: 753 17362.5 -12.5237 67.9378 19.4333 17411.8 17.178 89.9927 11.719 17535.8 GPRESSURE: 753 -2927.3 -80.8005 10.8332 -59.1929 -3207.45 68.5476 24.5057 109.517 -3261.37 ENERGY: 753 189.2545 584.6682 1703.3639 20.4932 -246614.5815 21805.5304 51.4253 0.0000 0.0000 -222259.8460 0.0000 -222259.8460 -222259.8460 0.0000 17436.6955 -3132.0385 609237.9502 17436.6955 -3132.0385 LINE MINIMIZER BRACKET: DX 1.70232e-05 0.000153209 DU -0.0109878 2.18699 DUDX -192.88 2218.33 24133.4 PRESSURE: 754 17362.3 -12.6156 67.9991 19.3406 17411.8 17.1779 90.0551 11.7159 17535.9 GPRESSURE: 754 -2927.41 -80.9063 10.9009 -59.2863 -3207.4 68.5418 24.5681 109.464 -3261.23 ENERGY: 754 188.9814 584.5456 1703.3717 20.4837 -246614.1944 21805.5526 51.4248 0.0000 0.0000 -222259.8346 0.0000 -222259.8346 -222259.8346 0.0000 17436.6640 -3132.0157 609237.9502 17436.6640 -3132.0157 LINE MINIMIZER BRACKET: DX 6.59319e-06 0.000153209 DU -0.0114042 2.18699 DUDX 1284.68 2218.33 24133.4 PRESSURE: 755 17362.5 -12.5239 67.938 19.4334 17411.8 17.1776 89.9928 11.7192 17535.8 GPRESSURE: 755 -2927.3 -80.8007 10.8335 -59.1928 -3207.45 68.5472 24.5058 109.517 -3261.37 ENERGY: 755 189.2545 584.6682 1703.3639 20.4932 -246614.5818 21805.5304 51.4253 0.0000 0.0000 -222259.8463 0.0000 -222259.8463 -222259.8463 0.0000 17436.6955 -3132.0386 609237.9502 17436.6955 -3132.0386 LINE MINIMIZER REDUCING GRADIENT FROM 149051 TO 149.051 PRESSURE: 756 17345.6 -21.1312 79.0943 10.9022 17409.6 17.6633 101.297 12.2343 17528.5 GPRESSURE: 756 -2955.72 -90.3897 22.2072 -69.2662 -3204.91 66.2802 34.9835 109 -3277.41 ENERGY: 756 175.7770 582.2961 1702.8585 20.8056 -246684.3764 21799.0887 51.4752 0.0000 0.0000 -222352.0754 0.0000 -222352.0754 -222352.0754 0.0000 17427.9155 -3146.0129 609237.9502 17427.9155 -3146.0129 PRESSURE: 757 17323.5 -27.8587 88.4568 4.25362 17403.4 17.1064 110.806 11.7107 17521.4 GPRESSURE: 757 -2990.06 -97.4736 32.4724 -77.0039 -3206.62 63.4948 44.2392 108.018 -3294.44 ENERGY: 757 226.1667 618.4962 1704.6495 23.4529 -246745.0362 21802.9472 51.6742 0.0000 0.0000 -222317.6495 0.0000 -222317.6495 -222317.6495 0.0000 17416.0795 -3163.7070 609237.9502 17416.0795 -3163.7070 LINE MINIMIZER BRACKET: DX 0.00103946 0.00103946 DU -92.229 34.4258 DUDX -149051 -28454.4 93693.9 PRESSURE: 758 17341 -22.8525 81.4169 9.19911 17408.6 17.6439 103.653 12.2217 17526.8 GPRESSURE: 758 -2963.12 -92.267 24.6653 -71.2643 -3204.9 65.7066 37.2365 108.822 -3281.25 ENERGY: 758 181.7338 587.1695 1703.0644 21.2051 -246699.1930 21799.0687 51.5079 0.0000 0.0000 -222355.4437 0.0000 -222355.4437 -222355.4437 0.0000 17425.4614 -3149.7584 609237.9502 17425.4614 -3149.7584 LINE MINIMIZER BRACKET: DX 0.000240178 0.00079928 DU -3.36835 37.7942 DUDX -28454.4 -420.349 93693.9 PRESSURE: 759 17339.4 -23.4079 82.1717 8.64996 17408.1 17.6091 104.42 12.1912 17526.3 GPRESSURE: 759 -2965.67 -92.8643 25.4743 -71.9116 -3204.95 65.4901 37.9742 108.745 -3282.56 ENERGY: 759 184.4731 589.2503 1703.1606 21.3660 -246704.0522 21799.1875 51.5206 0.0000 0.0000 -222355.0941 0.0000 -222355.0941 -222355.0941 0.0000 17424.5990 -3151.0592 609237.9502 17424.5990 -3151.0592 LINE MINIMIZER BRACKET: DX 0.000240178 7.9928e-05 DU -3.36835 0.349581 DUDX -28454.4 -420.349 8960.42 PRESSURE: 760 17340.8 -22.9103 81.4854 9.14333 17408.5 17.6294 103.725 12.2089 17526.8 GPRESSURE: 760 -2961.53 -87.7529 22.3326 -68.9026 -3205.97 64.4042 35.3767 109.89 -3284 TIMING: 760 CPU: 2.5529, 0.00313146/step Wall: 2.5529, 0.00313146/step, 0.00107862 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 181.9907 587.3671 1703.0734 21.2206 -246699.6939 21799.0783 51.5091 0.0000 0.0000 -222355.4548 0.0000 -222355.4548 -222355.4548 0.0000 17425.3754 -3150.5000 609237.9502 17425.3754 -3150.5000 LINE MINIMIZER BRACKET: DX 7.9928e-06 7.19352e-05 DU -0.0110625 0.360644 DUDX -420.349 516.669 8960.42 PRESSURE: 761 17340.8 -22.9024 81.4816 9.15104 17408.5 17.6291 103.719 12.2084 17526.8 GPRESSURE: 761 -2961.51 -87.7439 22.3293 -68.893 -3205.97 64.403 35.3725 109.887 -3283.99 ENERGY: 761 181.9555 587.3401 1703.0722 21.2185 -246699.6643 21799.0773 51.5090 0.0000 0.0000 -222355.4918 0.0000 -222355.4918 -222355.4918 0.0000 17425.3788 -3150.4903 609237.9502 17425.3788 -3150.4903 LINE MINIMIZER BRACKET: DX 6.90647e-06 1.08633e-06 DU -0.0480867 0.0370243 DUDX -420.349 389.219 516.669 PRESSURE: 762 17340.9 -22.8936 81.4736 9.15998 17408.5 17.6267 103.71 12.2061 17526.8 GPRESSURE: 762 -2961.48 -87.7353 22.3194 -68.8799 -3205.97 64.4035 35.3644 109.886 -3283.97 ENERGY: 762 181.9332 587.3229 1703.0714 21.2171 -246699.5803 21799.0768 51.5089 0.0000 0.0000 -222355.4499 0.0000 -222355.4499 -222355.4499 0.0000 17425.3936 -3150.4718 609237.9502 17425.3936 -3150.4718 LINE MINIMIZER BRACKET: DX 6.90647e-07 1.08633e-06 DU -0.0418853 0.0370243 DUDX 308.304 389.219 516.669 PRESSURE: 763 17340.8 -22.9023 81.4817 9.151 17408.5 17.6291 103.719 12.2082 17526.8 GPRESSURE: 763 -2961.51 -87.7438 22.3295 -68.8931 -3205.97 64.403 35.3725 109.887 -3283.99 ENERGY: 763 181.9555 587.3401 1703.0722 21.2185 -246699.6642 21799.0773 51.5090 0.0000 0.0000 -222355.4917 0.0000 -222355.4917 -222355.4917 0.0000 17425.3787 -3150.4904 609237.9502 17425.3787 -3150.4904 LINE MINIMIZER REDUCING GRADIENT FROM 135284 TO 135.284 PRESSURE: 764 17338.5 -31.3342 57.6972 0.82424 17387.3 38.9839 80.2774 33.3515 17524.1 GPRESSURE: 764 -2971.06 -81.6094 -7.53605 -72.8823 -3231.78 84.4461 2.50048 133.459 -3303.28 ENERGY: 764 203.2610 590.3051 1703.2556 19.9257 -246799.2004 21797.1911 51.6522 0.0000 0.0000 -222433.6097 0.0000 -222433.6097 -222433.6097 0.0000 17416.6314 -3168.7097 609237.9502 17416.6314 -3168.7097 PRESSURE: 765 17333.4 -40.5839 32.8594 -8.31915 17361.8 55.4342 55.7857 49.5964 17510.7 GPRESSURE: 765 -2984.66 -75.7555 -37.6815 -76.5254 -3264.71 102.679 -30.4487 155.583 -3335.34 ENERGY: 765 371.7531 668.8021 1707.8090 23.7993 -246878.6308 21818.3399 52.0471 0.0000 0.0000 -222236.0802 0.0000 -222236.0802 -222236.0802 0.0000 17401.9700 -3194.9028 609237.9502 17401.9700 -3194.9028 LINE MINIMIZER BRACKET: DX 0.00160795 0.00160795 DU -78.118 197.529 DUDX -135284 37839.3 208158 PRESSURE: 766 17339.2 -29.4008 62.9769 2.73383 17392.4 34.73 85.4806 29.1443 17525.6 GPRESSURE: 766 -2968.73 -82.9898 -1.01174 -72.0642 -3225.62 80.1759 9.71391 128.326 -3297.98 ENERGY: 766 186.0674 582.9030 1702.8418 19.7383 -246779.1545 21795.5849 51.5993 0.0000 0.0000 -222440.4198 0.0000 -222440.4198 -222440.4198 0.0000 17419.0386 -3164.1100 609237.9502 17419.0386 -3164.1100 LINE MINIMIZER BRACKET: DX 0.00125593 0.000352015 DU -84.9281 6.81009 DUDX -135284 -280.159 37839.3 PRESSURE: 767 17339.1 -29.6019 62.4544 2.53485 17391.9 35.1721 84.9645 29.5826 17525.4 GPRESSURE: 767 -2968.96 -82.865 -1.6595 -72.1588 -3226.21 80.6107 8.99237 128.842 -3298.47 ENERGY: 767 187.4648 583.4604 1702.8727 19.7456 -246781.1656 21795.6950 51.6041 0.0000 0.0000 -222440.3231 0.0000 -222440.3231 -222440.3231 0.0000 17418.8203 -3164.5463 609237.9502 17418.8203 -3164.5463 LINE MINIMIZER BRACKET: DX 0.00125593 3.52015e-05 DU -84.9281 0.0967217 DUDX -135284 -280.159 3503.3 PRESSURE: 768 17339.2 -29.4264 62.9297 2.70847 17392.4 34.7904 85.4333 29.2029 17525.5 GPRESSURE: 768 -2968.75 -82.9831 -1.0726 -72.0775 -3225.66 80.235 9.64477 128.398 -3298.03 ENERGY: 768 186.2040 582.9570 1702.8448 19.7389 -246779.3135 21795.5948 51.5998 0.0000 0.0000 -222440.3742 0.0000 -222440.3742 -222440.3742 0.0000 17419.0243 -3164.1465 609237.9502 17419.0243 -3164.1465 LINE MINIMIZER BRACKET: DX 0.00125593 3.52015e-06 DU -84.9281 0.0456029 DUDX -135284 -280.159 98.1727 LINE MINIMIZER REDUCING GRADIENT FROM 158706 TO 158.706 PRESSURE: 769 17324.1 -38.0739 84.8143 -6.04796 17386.3 31.3941 108.087 25.9793 17509.5 GPRESSURE: 769 -2987.41 -79.2697 30.8402 -74.2645 -3238.35 72.7794 34.5574 123.534 -3323.68 ENERGY: 769 190.4227 580.5721 1703.4761 22.6015 -246893.9452 21805.4555 51.8139 0.0000 0.0000 -222539.6035 0.0000 -222539.6035 -222539.6035 0.0000 17406.6294 -3183.1480 609237.9502 17406.6294 -3183.1480 PRESSURE: 770 17300.2 -47.3135 104.57 -15.3966 17380.6 28.3156 128.61 23.069 17493.8 GPRESSURE: 770 -3013.29 -78.1714 60.1016 -79.0472 -3253.68 65.6427 57.392 119.085 -3347.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 305.6939 638.1167 1707.7912 32.2708 -246986.3857 21840.0901 52.3221 0.0000 0.0000 -222410.1010 0.0000 -222410.1010 -222410.1010 0.0000 17391.5121 -3204.8668 609237.9502 17391.5121 -3204.8668 LINE MINIMIZER BRACKET: DX 0.00134907 0.00134907 DU -99.2293 129.503 DUDX -158706 11884.7 180927 PRESSURE: 771 17326 -37.146 82.6839 -5.10924 17387 31.7192 105.878 26.2847 17511 GPRESSURE: 771 -2985.24 -79.5102 27.7291 -73.9108 -3236.94 73.5189 32.1431 123.988 -3321.16 ENERGY: 771 185.0352 578.0226 1703.2090 21.9940 -246883.4368 21803.3467 51.7793 0.0000 0.0000 -222540.0499 0.0000 -222540.0499 -222540.0499 0.0000 17407.9900 -3181.1151 609237.9502 17407.9900 -3181.1151 LINE MINIMIZER BRACKET: DX 0.00121417 0.000134907 DU -99.6757 0.446412 DUDX -158706 -5315 11884.7 PRESSURE: 772 17325.4 -37.4241 83.3357 -5.38981 17386.8 31.6195 106.555 26.1907 17510.5 GPRESSURE: 772 -2985.89 -79.4283 28.6835 -74.006 -3237.37 73.2949 32.8914 123.844 -3321.94 ENERGY: 772 186.5676 578.7203 1703.2861 22.1733 -246886.7010 21803.9733 51.7897 0.0000 0.0000 -222540.1908 0.0000 -222540.1908 -222540.1908 0.0000 17407.5764 -3181.7320 609237.9502 17407.5764 -3181.7320 LINE MINIMIZER BRACKET: DX 4.15717e-05 9.33355e-05 DU -0.140951 0.587363 DUDX -5315 -65.5457 11884.7 LINE MINIMIZER REDUCING GRADIENT FROM 118910 TO 118.91 PRESSURE: 773 17350.3 -32.473 73.8154 -0.699014 17389.5 29.6217 97.8894 24.269 17495.7 GPRESSURE: 773 -2965.74 -81.7777 21.2285 -70.088 -3245.98 73.3151 25.3698 119.684 -3346.2 ENERGY: 773 195.9717 576.7037 1701.1569 20.6657 -246967.5224 21818.1823 51.9586 0.0000 0.0000 -222602.8835 0.0000 -222602.8835 -222602.8835 0.0000 17411.8170 -3185.9752 609237.9502 17411.8170 -3185.9752 PRESSURE: 774 17366.2 -26.6587 66.415 4.85643 17389.4 24.4463 91.3408 19.1742 17475.1 GPRESSURE: 774 -2955.57 -83.7944 15.0164 -66.3947 -3259.49 69.6463 19.2284 112.097 -3378.8 ENERGY: 774 312.4440 622.5454 1702.3145 24.0308 -247035.1431 21846.6730 52.3345 0.0000 0.0000 -222474.8008 0.0000 -222474.8008 -222474.8008 0.0000 17410.2470 -3197.9532 609237.9502 17410.2470 -3197.9532 LINE MINIMIZER BRACKET: DX 0.00133519 0.00133519 DU -62.6927 128.083 DUDX -118910 25072.6 166259 PRESSURE: 775 17346.6 -33.3894 75.3498 -1.5701 17389.2 30.1966 99.2748 24.8306 17498.7 GPRESSURE: 775 -2968.49 -81.2984 22.4196 -70.7422 -3244.07 73.6042 26.5661 120.651 -3341.39 ENERGY: 775 186.6212 573.5375 1701.2494 20.5586 -246954.4194 21814.6788 51.9143 0.0000 0.0000 -222605.8597 0.0000 -222605.8597 -222605.8597 0.0000 17411.5005 -3184.6474 609237.9502 17411.5005 -3184.6474 LINE MINIMIZER BRACKET: DX 0.0011028 0.00023239 DU -65.6688 2.97617 DUDX -118910 -45.8071 25072.6 LINE MINIMIZER REDUCING GRADIENT FROM 107376 TO 107.376 PRESSURE: 776 17340.2 -34.3195 77.5451 -2.9372 17389.5 35.2953 101.818 29.973 17543.5 GPRESSURE: 776 -2990.92 -90.0031 31.7255 -82.554 -3264.24 83.3058 33.0478 122.48 -3304.82 ENERGY: 776 194.9490 574.7523 1701.7428 21.8787 -247041.6337 21829.5557 52.0358 0.0000 0.0000 -222666.7194 0.0000 -222666.7194 -222666.7194 0.0000 17424.4061 -3186.6590 609237.9502 17424.4061 -3186.6590 PRESSURE: 777 17334.8 -34.4564 79.7542 -3.51021 17381 41.9491 104.378 36.6696 17580.2 GPRESSURE: 777 -3013.95 -97.2288 41.3905 -92.5985 -3292.38 95.7683 39.7602 127.018 -3277.53 ENERGY: 777 299.4488 623.8607 1704.6337 33.4500 -247116.4040 21858.1577 52.3352 0.0000 0.0000 -222544.5178 0.0000 -222544.5178 -222544.5178 0.0000 17432.0243 -3194.6179 609237.9502 17432.0243 -3194.6179 LINE MINIMIZER BRACKET: DX 0.00142068 0.00142068 DU -60.8598 122.202 DUDX -107376 21442.4 148802 PRESSURE: 778 17341.2 -34.2051 77.1748 -2.75039 17390.2 34.3024 101.39 28.9728 17536.5 GPRESSURE: 778 -2987.08 -88.6199 30.1283 -80.5873 -3260.28 81.5131 31.9539 121.924 -3310.22 ENERGY: 778 186.8931 571.1895 1701.3835 21.0173 -247027.9699 21826.1436 52.0031 0.0000 0.0000 -222669.3398 0.0000 -222669.3398 -222669.3398 0.0000 17422.6246 -3185.8607 609237.9502 17422.6246 -3185.8607 LINE MINIMIZER BRACKET: DX 0.00118373 0.000236951 DU -63.4802 2.62042 DUDX -107376 -167.38 21442.4 PRESSURE: 779 17341.1 -34.2191 77.2128 -2.77201 17390.1 34.3921 101.433 29.0644 17537.2 GPRESSURE: 779 -2987.47 -88.7606 30.2871 -80.7802 -3260.67 81.6822 32.065 121.966 -3309.66 ENERGY: 779 187.5779 571.4768 1701.4160 21.0910 -247029.3616 21826.4722 52.0062 0.0000 0.0000 -222669.3214 0.0000 -222669.3214 -222669.3214 0.0000 17422.8071 -3185.9323 609237.9502 17422.8071 -3185.9323 LINE MINIMIZER BRACKET: DX 0.00118373 2.36951e-05 DU -63.4802 0.0184257 DUDX -107376 -167.38 1973.62 PRESSURE: 780 17341.2 -34.2062 77.1774 -2.75203 17390.1 34.318 101.394 28.9879 17536.6 GPRESSURE: 780 -2992.59 -88.8225 31.4695 -80.6317 -3260.56 82.6725 34.5002 118.8 -3305.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 186.9604 571.2176 1701.3867 21.0245 -247028.1340 21826.1762 52.0034 0.0000 0.0000 -222669.3650 0.0000 -222669.3650 -222669.3650 0.0000 17422.6390 -3186.3449 609237.9502 17422.6390 -3186.3449 LINE MINIMIZER BRACKET: DX 2.36951e-06 2.13256e-05 DU -0.0252093 0.043635 DUDX -167.38 46.8238 1973.62 LINE MINIMIZER REDUCING GRADIENT FROM 107000 TO 107 PRESSURE: 781 17356.8 -23.3464 67.5151 7.39457 17404.4 23.9325 91.6167 18.5713 17545.5 GPRESSURE: 781 -2983.33 -78.7676 27.7633 -80.1914 -3252.48 75.1903 21.5569 98.7453 -3305.22 ENERGY: 781 186.7758 575.0091 1700.6803 20.8239 -247115.5004 21844.2254 52.1087 0.0000 0.0000 -222735.8771 0.0000 -222735.8771 -222735.8771 0.0000 17435.5919 -3180.3409 609237.9502 17435.5919 -3180.3409 PRESSURE: 782 17365.3 -14.6466 57.5529 15.3809 17417.5 10.747 81.5412 5.35436 17551.2 GPRESSURE: 782 -2981.85 -71.3225 25.1916 -82.3879 -3246.4 65.3616 9.46698 76.7591 -3309.75 ENERGY: 782 276.2688 630.8278 1701.2802 24.3479 -247190.4849 21876.8210 52.4365 0.0000 0.0000 -222628.5028 0.0000 -222628.5028 -222628.5028 0.0000 17444.6417 -3179.3334 609237.9502 17444.6417 -3179.3334 LINE MINIMIZER BRACKET: DX 0.0014356 0.0014356 DU -66.512 107.374 DUDX -107000 13764.5 132483 PRESSURE: 783 17355.4 -24.5076 68.6536 6.31487 17402.9 25.2578 92.7704 19.899 17544.6 GPRESSURE: 783 -2983.93 -79.8305 28.1127 -80.0315 -3253.28 76.1815 23.0463 101.101 -3304.97 ENERGY: 783 182.2151 571.6577 1700.6920 20.6605 -247106.1483 21841.4355 52.0855 0.0000 0.0000 -222737.4020 0.0000 -222737.4020 -222737.4020 0.0000 17434.3130 -3180.7264 609237.9502 17434.3130 -3180.7264 LINE MINIMIZER BRACKET: DX 0.00127119 0.000164409 DU -68.0369 1.52489 DUDX -107000 -330.708 13764.5 PRESSURE: 784 17355.5 -24.3942 68.5405 6.41957 17403.1 25.12 92.6557 19.7609 17544.7 GPRESSURE: 784 -2983.86 -79.7278 28.0746 -80.0411 -3253.19 76.0826 22.9019 100.856 -3304.98 ENERGY: 784 182.6153 571.9301 1700.6900 20.6747 -247107.0736 21841.7091 52.0877 0.0000 0.0000 -222737.3667 0.0000 -222737.3667 -222737.3667 0.0000 17434.4471 -3180.6766 609237.9502 17434.4471 -3180.6766 LINE MINIMIZER BRACKET: DX 0.00127119 1.64409e-05 DU -68.0369 0.0353018 DUDX -107000 -330.708 1048.79 PRESSURE: 785 17355.4 -24.4995 68.6384 6.32272 17403 25.2549 92.7536 19.8962 17544.6 GPRESSURE: 785 -2983.92 -79.8223 28.1079 -80.0344 -3253.26 76.1856 23.0255 101.088 -3304.97 ENERGY: 785 182.2546 571.6846 1700.6918 20.6619 -247106.2206 21841.4654 52.0857 0.0000 0.0000 -222737.3766 0.0000 -222737.3766 -222737.3766 0.0000 17434.3294 -3180.7174 609237.9502 17434.3294 -3180.7174 LINE MINIMIZER BRACKET: DX 0.00127119 1.64409e-06 DU -68.0369 0.0254066 DUDX -107000 -330.708 -192.83 PRESSURE: 786 17355.4 -24.5076 68.654 6.3148 17402.9 25.2577 92.7705 19.8988 17544.6 GPRESSURE: 786 -2983.93 -79.8304 28.1131 -80.0316 -3253.28 76.1814 23.0463 101.101 -3304.97 ENERGY: 786 182.2151 571.6576 1700.6920 20.6605 -247106.1480 21841.4355 52.0855 0.0000 0.0000 -222737.4016 0.0000 -222737.4016 -222737.4016 0.0000 17434.3131 -3180.7263 609237.9502 17434.3131 -3180.7263 LINE MINIMIZER REDUCING GRADIENT FROM 100228 TO 100.228 PRESSURE: 787 17372.8 -21.0307 63.3307 8.93835 17404.1 20.4695 87.4537 15.0875 17547.7 GPRESSURE: 787 -2972.29 -79.2809 23.46 -75.3263 -3262.1 74.4894 13.7102 94.5722 -3314.12 ENERGY: 787 173.6644 576.2536 1700.4981 19.7801 -247181.8033 21860.2838 52.2532 0.0000 0.0000 -222799.0702 0.0000 -222799.0702 -222799.0702 0.0000 17441.5001 -3182.8376 609237.9502 17441.5001 -3182.8376 PRESSURE: 788 17385.1 -18.9682 57.1114 10.1487 17403.9 15.6481 81.2433 10.2443 17546.9 GPRESSURE: 788 -2967.93 -82.2863 18.5142 -74.4182 -3274.77 71.5226 3.96048 87.0791 -3326.59 ENERGY: 788 222.3006 614.4307 1705.1831 24.5409 -247249.4955 21888.5832 52.5783 0.0000 0.0000 -222741.8788 0.0000 -222741.8788 -222741.8788 0.0000 17445.2875 -3189.7667 609237.9502 17445.2875 -3189.7667 LINE MINIMIZER BRACKET: DX 0.00120367 0.00120367 DU -61.6686 57.1915 DUDX -100228 -1586.47 95314.7 PRESSURE: 789 17374.3 -20.7789 62.7997 9.10414 17404.1 20.0073 86.9221 14.624 17547.7 GPRESSURE: 789 -2971.43 -79.375 23.0256 -75.0073 -3263.2 74.2606 12.7921 93.9057 -3315.24 ENERGY: 789 175.9441 578.5214 1700.8008 19.9908 -247188.9161 21862.6930 52.2786 0.0000 0.0000 -222798.6874 0.0000 -222798.6874 -222798.6874 0.0000 17442.0384 -3183.2903 609237.9502 17442.0384 -3183.2903 LINE MINIMIZER BRACKET: DX 0.00120367 0.000120367 DU -61.6686 0.38281 DUDX -100228 -1586.47 8287.03 PRESSURE: 790 17373 -20.9963 63.2363 8.95812 17404.1 20.3829 87.3601 15.0005 17547.7 GPRESSURE: 790 -2972.14 -79.2934 23.3768 -75.2674 -3262.29 74.4418 13.5408 94.4732 -3314.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 174.0001 576.5709 1700.5469 19.8111 -247182.9909 21860.6815 52.2573 0.0000 0.0000 -222799.1232 0.0000 -222799.1232 -222799.1232 0.0000 17441.5918 -3182.9043 609237.9502 17441.5918 -3182.9043 LINE MINIMIZER BRACKET: DX 2.00298e-05 0.000100337 DU -0.0529191 0.435729 DUDX -1586.47 -9.42372 8287.03 LINE MINIMIZER REDUCING GRADIENT FROM 77940.5 TO 77.9405 PRESSURE: 791 17356.2 -16.9563 74.2614 11.5379 17405.7 26.3756 98.3982 20.1974 17571.4 GPRESSURE: 791 -3002.31 -71.1373 32.5469 -68.6422 -3269.77 78.9602 31.258 103.283 -3297.86 ENERGY: 791 201.2334 583.9503 1699.0233 21.4537 -247298.2211 21886.7134 52.5385 0.0000 0.0000 -222853.3085 0.0000 -222853.3085 -222853.3085 0.0000 17444.4382 -3189.9790 609237.9502 17444.4382 -3189.9790 PRESSURE: 792 17338.3 -19.0084 80.2906 8.02733 17398.1 31.4378 104.436 24.4676 17591.2 GPRESSURE: 792 -3035.57 -67.9585 39.88 -66.3857 -3287.94 82.5367 46.5607 111.652 -3286.57 ENERGY: 792 338.6285 653.8299 1701.2433 34.5606 -247397.0852 21932.1465 53.1173 0.0000 0.0000 -222683.5590 0.0000 -222683.5590 -222683.5590 0.0000 17442.5524 -3203.3589 609237.9502 17442.5524 -3203.3589 LINE MINIMIZER BRACKET: DX 0.00210964 0.00210964 DU -54.1853 169.749 DUDX -77940.5 26745.1 132346 PRESSURE: 793 17360.6 -17.5068 71.8697 11.3609 17406.2 25.0012 96.0039 19.0271 17565.7 GPRESSURE: 793 -2994.25 -72.9844 30.3989 -69.9702 -3266.83 77.8908 26.896 100.992 -3301.45 ENERGY: 793 183.7982 575.8822 1699.1122 20.1261 -247270.3436 21878.2374 52.4383 0.0000 0.0000 -222860.7491 0.0000 -222860.7491 -222860.7491 0.0000 17444.1692 -3187.5100 609237.9502 17444.1692 -3187.5100 LINE MINIMIZER BRACKET: DX 0.00157156 0.000538077 DU -61.626 7.44066 DUDX -77940.5 -467.717 26745.1 PRESSURE: 794 17360.1 -17.4352 72.1211 11.3957 17406.2 25.1469 96.2544 19.1537 17566.3 GPRESSURE: 794 -2995.06 -72.7964 30.6172 -69.8202 -3267.09 78.0052 27.3343 101.218 -3301.07 ENERGY: 794 185.2110 576.4762 1699.0937 20.2279 -247273.1984 21879.0303 52.4474 0.0000 0.0000 -222860.7119 0.0000 -222860.7119 -222860.7119 0.0000 17444.2063 -3187.7385 609237.9502 17444.2063 -3187.7385 LINE MINIMIZER BRACKET: DX 0.00157156 5.38077e-05 DU -61.626 0.0371842 DUDX -77940.5 -467.717 2220.45 PRESSURE: 795 17360.5 -17.4848 71.9295 11.3754 17406.2 25.0311 96.0619 19.0514 17565.8 GPRESSURE: 795 -2994.42 -72.9375 30.4517 -69.9334 -3266.9 77.9159 26.9914 101.037 -3301.38 ENERGY: 795 184.0776 575.9988 1699.1083 20.1461 -247270.9617 21878.4004 52.4401 0.0000 0.0000 -222860.7904 0.0000 -222860.7904 -222860.7904 0.0000 17444.1712 -3187.5626 609237.9502 17444.1712 -3187.5626 LINE MINIMIZER BRACKET: DX 1.08592e-05 4.29485e-05 DU -0.0412821 0.0784663 DUDX -467.717 74.5519 2220.45 LINE MINIMIZER REDUCING GRADIENT FROM 121734 TO 121.734 PRESSURE: 796 17376.6 -11.0065 56.6952 16.4874 17409.6 33.1814 80.4021 26.0052 17555 GPRESSURE: 796 -2982.85 -67.1359 11.601 -65.1047 -3269.56 91.6555 11.2425 102.142 -3326.43 ENERGY: 796 183.9841 576.9333 1699.6702 21.8054 -247376.0337 21907.7171 52.7175 0.0000 0.0000 -222933.2061 0.0000 -222933.2061 -222933.2061 0.0000 17447.0772 -3192.9472 609237.9502 17447.0772 -3192.9472 PRESSURE: 797 17392.5 -1.44137 45.0679 24.6856 17410.9 40.295 68.3478 31.9277 17540.5 GPRESSURE: 797 -2970.82 -57.8696 -3.45116 -56.786 -3275.22 103.997 -0.841049 101.977 -3353.77 ENERGY: 797 269.2447 624.4193 1704.3022 30.5466 -247466.0676 21955.0539 53.2291 0.0000 0.0000 -222829.2717 0.0000 -222829.2717 -222829.2717 0.0000 17447.9502 -3199.9379 609237.9502 17447.9502 -3199.9379 LINE MINIMIZER BRACKET: DX 0.00131263 0.00131263 DU -72.4157 103.934 DUDX -121734 11670.6 146247 PRESSURE: 798 17375.1 -11.7745 58.0684 15.8551 17409.4 32.4358 81.8192 25.38 17556.2 GPRESSURE: 798 -2984.01 -67.8622 13.3772 -65.7115 -3269.12 90.3344 12.6557 102.092 -3323.84 ENERGY: 798 180.1366 574.6758 1699.3981 21.3849 -247366.1966 21903.9753 52.6791 0.0000 0.0000 -222933.9468 0.0000 -222933.9468 -222933.9468 0.0000 17446.8825 -3192.3221 609237.9502 17446.8825 -3192.3221 LINE MINIMIZER BRACKET: DX 0.00118137 0.000131263 DU -73.1563 0.740654 DUDX -121734 -1895.22 11670.6 PRESSURE: 799 17375.2 -11.686 57.888 15.9271 17409.4 32.5333 81.633 25.4629 17556.1 GPRESSURE: 799 -2983.87 -67.785 13.1504 -65.6439 -3269.18 90.4993 12.4694 102.102 -3324.17 ENERGY: 799 180.5711 574.9257 1699.4294 21.4340 -247367.4844 21904.4292 52.6838 0.0000 0.0000 -222934.0111 0.0000 -222934.0111 -222934.0111 0.0000 17446.8993 -3192.4090 609237.9502 17446.8993 -3192.4090 LINE MINIMIZER BRACKET: DX 1.65018e-05 0.000114761 DU -0.0643772 0.805031 DUDX -1895.22 -205.685 11670.6 PRESSURE: 800 17375.4 -11.6168 57.7772 15.9845 17409.4 32.595 81.518 25.513 17556 GPRESSURE: 800 -2982.38 -66.4769 11.9134 -67.541 -3274.39 87.1587 14.2634 94.7595 -3329.6 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00313955 s/step 0.0181687 days/ns 211.535 MB memory TIMING: 800 CPU: 2.67881, 0.00314751/step Wall: 2.67881, 0.00314751/step, 0.00104917 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 180.8813 575.1039 1699.4517 21.4687 -247368.3245 21904.7531 52.6870 0.0000 0.0000 -222933.9788 0.0000 -222933.9788 -222933.9788 0.0000 17446.9228 -3195.4574 609237.9502 17446.9228 -3195.4574 LINE MINIMIZER BRACKET: DX 1.65018e-05 1.14761e-05 DU -0.0643772 0.0323043 DUDX -1895.22 -205.685 969.068 PRESSURE: 801 17375.3 -11.6846 57.8714 15.9288 17409.4 32.5352 81.6173 25.4631 17556.1 GPRESSURE: 801 -2982.46 -66.5423 12.036 -67.5968 -3274.34 87.0575 14.3594 94.7567 -3329.39 ENERGY: 801 180.6018 574.9434 1699.4317 21.4374 -247367.5025 21904.4684 52.6841 0.0000 0.0000 -222933.9357 0.0000 -222933.9357 -222933.9357 0.0000 17446.9182 -3195.3970 609237.9502 17446.9182 -3195.3970 LINE MINIMIZER BRACKET: DX 1.65018e-05 1.14761e-06 DU -0.0643772 0.0754645 DUDX -1895.22 -205.685 -88.3393 PRESSURE: 802 17375.2 -11.6858 57.8886 15.9272 17409.4 32.5336 81.6338 25.4629 17556.1 GPRESSURE: 802 -2982.49 -66.5423 12.0558 -67.5948 -3274.36 87.0494 14.3781 94.7635 -3329.38 ENERGY: 802 180.5711 574.9257 1699.4294 21.4340 -247367.4887 21904.4291 52.6838 0.0000 0.0000 -222934.0155 0.0000 -222934.0155 -222934.0155 0.0000 17446.8996 -3195.4088 609237.9502 17446.8996 -3195.4088 LINE MINIMIZER REDUCING GRADIENT FROM 104376 TO 104.376 PRESSURE: 803 17367.2 -23.0807 49.2539 3.22175 17415.5 39.6014 72.7152 31.8163 17581 GPRESSURE: 803 -3002.8 -81.0154 1.94228 -79.0153 -3274.59 96.0204 0.201353 101.726 -3309.85 ENERGY: 803 197.8120 576.2878 1698.8107 19.7128 -247465.1505 21938.8770 52.9766 0.0000 0.0000 -222980.6736 0.0000 -222980.6736 -222980.6736 0.0000 17454.5569 -3195.7489 609237.9502 17454.5569 -3195.7489 PRESSURE: 804 17357.4 -32.9866 39.9368 -7.99452 17414.2 43.1039 63.1164 34.6065 17598 GPRESSURE: 804 -3024.93 -94.9151 -8.34867 -89.8896 -3283.11 101.15 -13.8074 105.515 -3298.89 ENERGY: 804 330.9277 619.0999 1700.9127 22.6730 -247551.1161 21987.9512 53.5157 0.0000 0.0000 -222836.0359 0.0000 -222836.0359 -222836.0359 0.0000 17456.5425 -3202.3066 609237.9502 17456.5425 -3202.3066 LINE MINIMIZER BRACKET: DX 0.00136685 0.00136685 DU -46.6581 144.638 DUDX -104376 36069.8 175907 PRESSURE: 805 17369.4 -20.2603 51.5196 6.37884 17414.6 38.1246 75.0546 30.5229 17575.4 GPRESSURE: 805 -2997.36 -77.3445 4.56585 -76.1057 -3273.73 94.0767 3.85032 100.226 -3314.09 ENERGY: 805 182.3612 571.9094 1698.6801 19.6984 -247441.1187 21928.6360 52.8779 0.0000 0.0000 -222986.9556 0.0000 -222986.9556 -222986.9556 0.0000 17453.1396 -3195.0607 609237.9502 17453.1396 -3195.0607 LINE MINIMIZER BRACKET: DX 0.00101572 0.000351128 DU -52.9401 6.282 DUDX -104376 -37.3639 36069.8 LINE MINIMIZER REDUCING GRADIENT FROM 86586.5 TO 86.5865 PRESSURE: 806 17385.2 -11.5534 52.4943 13.3863 17421 16.6182 76.2455 9.19877 17600.6 GPRESSURE: 806 -2998.43 -69.9176 9.13549 -61.5443 -3273.14 61.6205 2.70258 72.8423 -3299.46 ENERGY: 806 192.6722 577.3598 1699.9195 21.5619 -247559.7887 21973.1262 53.2279 0.0000 0.0000 -223041.9211 0.0000 -223041.9211 -223041.9211 0.0000 17468.9613 -3190.3443 609237.9502 17468.9613 -3190.3443 PRESSURE: 807 17397.5 -0.517782 49.7239 22.7238 17421.6 -8.97359 73.6983 -16.2113 17619.1 GPRESSURE: 807 -3003.64 -63.8348 10.1954 -47.6072 -3281.64 25.6965 -2.01276 43.2772 -3293.93 ENERGY: 807 303.3228 650.5142 1703.8659 36.5595 -247663.9091 22035.7303 53.9049 0.0000 0.0000 -222880.0115 0.0000 -222880.0115 -222880.0115 0.0000 17479.4189 -3193.0736 609237.9502 17479.4189 -3193.0736 LINE MINIMIZER BRACKET: DX 0.0018829 0.0018829 DU -54.9654 161.91 DUDX -86586.5 28358.3 143391 PRESSURE: 808 17381.6 -13.8939 52.4822 11.4651 17420 22.2631 76.1805 14.7987 17595 GPRESSURE: 808 -2997.84 -71.535 8.23994 -64.9734 -3272.36 70.0029 3.31608 79.8446 -3302.21 ENERGY: 808 180.8529 569.5832 1699.1501 20.1019 -247531.9787 21960.4895 53.1111 0.0000 0.0000 -223048.6899 0.0000 -223048.6899 -223048.6899 0.0000 17465.5528 -3190.8044 609237.9502 17465.5528 -3190.8044 LINE MINIMIZER BRACKET: DX 0.00141899 0.000463906 DU -61.7342 6.76878 DUDX -86586.5 -245.136 28358.3 PRESSURE: 809 17382 -13.6744 52.4865 11.6421 17420.1 21.7185 76.1899 14.2562 17595.6 GPRESSURE: 809 -2997.88 -71.37 8.33463 -64.6296 -3272.42 69.1862 3.26273 79.1629 -3301.91 ENERGY: 809 181.7589 570.1588 1699.2158 20.2148 -247534.8192 21961.7032 53.1219 0.0000 0.0000 -223048.6458 0.0000 -223048.6458 -223048.6458 0.0000 17465.9062 -3190.7382 609237.9502 17465.9062 -3190.7382 LINE MINIMIZER BRACKET: DX 0.00141899 4.63906e-05 DU -61.7342 0.0440998 DUDX -86586.5 -245.136 2595.68 PRESSURE: 810 17381.7 -13.8676 52.4874 11.4874 17420 22.2023 76.1852 14.7374 17595.1 GPRESSURE: 810 -2997.83 -71.5157 8.25465 -64.9326 -3272.38 69.915 3.31265 79.7711 -3302.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 180.9430 569.6403 1699.1567 20.1131 -247532.2201 21960.6136 53.1122 0.0000 0.0000 -223048.6411 0.0000 -223048.6411 -223048.6411 0.0000 17465.5971 -3190.7904 609237.9502 17465.5971 -3190.7904 LINE MINIMIZER BRACKET: DX 0.00141899 4.75517e-06 DU -61.7342 0.0487972 DUDX -86586.5 -245.136 46.0795 LINE MINIMIZER REDUCING GRADIENT FROM 99812.1 TO 99.8121 PRESSURE: 811 17427.9 -3.65648 54.4051 19.6336 17442.8 32.436 78.5775 25.4669 17633 GPRESSURE: 811 -2969.78 -72.1628 19.8364 -54.5538 -3262.58 85.9192 9.13702 88.0449 -3288.03 ENERGY: 811 192.3340 581.5055 1697.5848 20.6621 -247663.3121 22012.3738 53.5059 0.0000 0.0000 -223105.3458 0.0000 -223105.3458 -223105.3458 0.0000 17501.2225 -3173.4624 609237.9502 17501.2225 -3173.4624 PRESSURE: 812 17469.7 3.58854 52.5605 24.8175 17462.1 40.2347 77.2085 33.7628 17663.5 GPRESSURE: 812 -2947.73 -74.2556 27.7559 -45.8515 -3256.96 102.446 11.7162 96.416 -3280.68 ENERGY: 812 315.0908 660.1233 1697.5645 23.0746 -247779.8901 22081.8391 54.1909 0.0000 0.0000 -222948.0070 0.0000 -222948.0070 -222948.0070 0.0000 17531.7924 -3161.7899 609237.9502 17531.7924 -3161.7899 LINE MINIMIZER BRACKET: DX 0.00163925 0.00163925 DU -56.7048 157.339 DUDX -99812.1 30587.3 160365 PRESSURE: 813 17417.5 -5.74987 54.2732 18.0261 17437.8 30.2407 78.3345 23.1544 17624.8 GPRESSURE: 813 -2975.82 -71.7985 17.3998 -56.8259 -3264.46 82.0967 8.02104 86.0962 -3290.7 ENERGY: 813 179.5967 572.6204 1697.8115 20.3658 -247633.8037 21998.6670 53.3872 0.0000 0.0000 -223111.3552 0.0000 -223111.3552 -223111.3552 0.0000 17493.3402 -3176.9905 609237.9502 17493.3402 -3176.9905 LINE MINIMIZER BRACKET: DX 0.00125461 0.000384632 DU -62.7141 6.00932 DUDX -99812.1 -225.897 30587.3 PRESSURE: 814 17418.5 -5.53637 54.3031 18.1912 17438.3 30.4606 78.3752 23.3865 17625.6 GPRESSURE: 814 -2975.2 -71.8283 17.6559 -56.6009 -3264.25 82.4659 8.14801 86.2856 -3290.41 ENERGY: 814 180.5916 573.3252 1697.7850 20.3908 -247636.7721 21999.9923 53.3984 0.0000 0.0000 -223111.2889 0.0000 -223111.2889 -223111.2889 0.0000 17494.1464 -3176.6190 609237.9502 17494.1464 -3176.6190 LINE MINIMIZER BRACKET: DX 0.00125461 3.84632e-05 DU -62.7141 0.0663232 DUDX -99812.1 -225.897 2834.18 PRESSURE: 815 17417.6 -5.732 54.2837 18.0383 17437.9 30.2541 78.3461 23.1694 17624.8 GPRESSURE: 815 -2975.75 -71.8053 17.4343 -56.8059 -3264.43 82.1234 8.04303 86.1055 -3290.68 ENERGY: 815 179.6935 572.6892 1697.8088 20.3682 -247634.1132 21998.7999 53.3884 0.0000 0.0000 -223111.3653 0.0000 -223111.3653 -223111.3653 0.0000 17493.4198 -3176.9545 609237.9502 17493.4198 -3176.9545 LINE MINIMIZER BRACKET: DX 3.84632e-06 3.46169e-05 DU -0.0100793 0.0764024 DUDX -225.897 79.7851 2834.18 LINE MINIMIZER REDUCING GRADIENT FROM 100401 TO 100.401 PRESSURE: 816 17442.4 0.7789 50.5183 22.7886 17455 29.4547 74.987 22.4104 17626.4 GPRESSURE: 816 -2956.37 -65.6576 17.8995 -54.6826 -3258.65 81.9353 8.16094 87.9526 -3299 ENERGY: 816 189.4318 579.4666 1695.8832 19.6360 -247757.1375 22048.7112 53.7632 0.0000 0.0000 -223170.2455 0.0000 -223170.2455 -223170.2455 0.0000 17507.9639 -3171.3422 609237.9502 17507.9639 -3171.3422 PRESSURE: 817 17459.1 4.08078 50.823 24.3275 17468.1 30.5774 75.6985 23.5758 17625 GPRESSURE: 817 -2946.12 -62.2295 20.3583 -55.3545 -3257.67 83.4184 10.6973 91.9489 -3308.83 ENERGY: 817 290.5745 623.7355 1697.2484 26.8077 -247869.7106 22111.3290 54.3505 0.0000 0.0000 -223065.6651 0.0000 -223065.6651 -223065.6651 0.0000 17517.4119 -3170.8734 609237.9502 17517.4119 -3170.8734 LINE MINIMIZER BRACKET: DX 0.00139577 0.00139577 DU -58.8802 104.58 DUDX -100401 16461.2 134394 PRESSURE: 818 17439.4 0.0614044 50.7904 22.3167 17452.9 29.4257 75.2013 22.3746 17626.4 GPRESSURE: 818 -2958.57 -66.3575 17.7327 -54.7968 -3259.13 81.8688 7.99763 87.5344 -3297.77 ENERGY: 818 182.5057 576.1750 1695.9614 19.3038 -247740.4712 22040.9508 53.6978 0.0000 0.0000 -223171.8767 0.0000 -223171.8767 -223171.8767 0.0000 17506.2470 -3171.8238 609237.9502 17506.2470 -3171.8238 LINE MINIMIZER BRACKET: DX 0.00119988 0.000195887 DU -60.5115 1.63128 DUDX -100401 -209.225 16461.2 PRESSURE: 819 17439.7 0.138577 50.7609 22.3697 17453.1 29.428 75.177 22.3786 17626.4 GPRESSURE: 819 -2958.33 -66.2825 17.7514 -54.7772 -3259.09 81.8743 8.01574 87.5783 -3297.9 ENERGY: 819 183.1161 576.4611 1695.9503 19.3302 -247742.1554 22041.7133 53.7041 0.0000 0.0000 -223171.8803 0.0000 -223171.8803 -223171.8803 0.0000 17506.4206 -3171.7748 609237.9502 17506.4206 -3171.7748 LINE MINIMIZER BRACKET: DX 1.95887e-05 0.000176298 DU -0.00357216 1.63486 DUDX -209.225 1441.25 16461.2 PRESSURE: 820 17439.6 0.101882 50.7696 22.3456 17453 29.4243 75.1843 22.3739 17626.4 GPRESSURE: 820 -2959.65 -66.8037 18.7319 -52.8099 -3256.79 82.8699 10.543 89.2791 -3303.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 182.8429 576.3332 1695.9551 19.3183 -247741.3950 22041.3703 53.7013 0.0000 0.0000 -223171.8738 0.0000 -223171.8738 -223171.8738 0.0000 17506.3428 -3173.3208 609237.9502 17506.3428 -3173.3208 LINE MINIMIZER BRACKET: DX 8.69427e-06 0.000176298 DU -0.00652259 1.63486 DUDX 708.725 1441.25 16461.2 PRESSURE: 821 17439.7 0.139244 50.7615 22.3698 17453.1 29.4283 75.1768 22.378 17626.4 GPRESSURE: 821 -2959.56 -66.7693 18.747 -52.8004 -3256.76 82.8768 10.5524 89.3006 -3303.58 ENERGY: 821 183.1161 576.4611 1695.9503 19.3302 -247742.1601 22041.7137 53.7041 0.0000 0.0000 -223171.8846 0.0000 -223171.8846 -223171.8846 0.0000 17506.4210 -3173.2994 609237.9502 17506.4210 -3173.2994 LINE MINIMIZER REDUCING GRADIENT FROM 99820.2 TO 99.8202 PRESSURE: 822 17461 1.80886 40.0506 22.4531 17480.5 27.2887 64.8093 19.8879 17659.7 GPRESSURE: 822 -2948.26 -66.6644 8.20459 -59.4458 -3245.15 73.1751 1.44386 87.6339 -3274.8 ENERGY: 822 189.2469 578.3658 1696.5562 22.7174 -247877.7506 22100.6230 54.0597 0.0000 0.0000 -223236.1816 0.0000 -223236.1816 -223236.1816 0.0000 17533.7425 -3156.0671 609237.9502 17533.7425 -3156.0671 PRESSURE: 823 17472.7 3.34768 30.1657 22.4044 17506.9 21.9916 55.266 14.2392 17691.4 GPRESSURE: 823 -2948.31 -67.3254 -0.972366 -67.1624 -3235.13 60.3049 -6.51955 82.8358 -3249.77 ENERGY: 823 279.4486 625.0907 1699.8949 32.9945 -248000.8214 22174.2159 54.6498 0.0000 0.0000 -223134.5272 0.0000 -223134.5272 -223134.5272 0.0000 17556.9841 -3144.4041 609237.9502 17556.9841 -3144.4041 LINE MINIMIZER BRACKET: DX 0.00147559 0.00147559 DU -64.2971 101.654 DUDX -99820.2 12765.8 124164 PRESSURE: 824 17459.1 1.58939 41.2169 22.4147 17477.6 27.7094 65.9376 20.3462 17656 GPRESSURE: 824 -2948.93 -66.6609 9.31232 -58.6424 -3246.31 74.4485 2.40469 87.9421 -3277.87 ENERGY: 824 184.2939 575.7271 1696.3404 21.9911 -247862.9817 22093.2385 54.0076 0.0000 0.0000 -223237.3832 0.0000 -223237.3832 -223237.3832 0.0000 17530.8779 -3157.7008 609237.9502 17530.8779 -3157.7008 LINE MINIMIZER BRACKET: DX 0.00130842 0.000167175 DU -65.4986 1.20153 DUDX -99820.2 -135.993 12765.8 PRESSURE: 825 17459.3 1.6068 41.1012 22.4134 17477.9 27.6677 65.8265 20.3035 17656.4 GPRESSURE: 825 -2948.86 -66.6658 9.20096 -58.7269 -3246.19 74.3229 2.31017 87.9124 -3277.55 ENERGY: 825 184.7385 575.9471 1696.3601 22.0596 -247864.4583 22093.9651 54.0127 0.0000 0.0000 -223237.3752 0.0000 -223237.3752 -223237.3752 0.0000 17531.1647 -3157.5363 609237.9502 17531.1647 -3157.5363 LINE MINIMIZER BRACKET: DX 0.00130842 1.67175e-05 DU -65.4986 0.00796009 DUDX -99820.2 -135.993 1140.28 PRESSURE: 826 17459.1 1.58564 41.2102 22.4086 17477.6 27.6995 65.9311 20.3387 17656 GPRESSURE: 826 -2948.94 -66.6666 9.30677 -58.659 -3246.3 74.4295 2.40026 87.937 -3277.84 ENERGY: 826 184.3427 575.7513 1696.3425 21.9987 -247863.1733 22093.3135 54.0082 0.0000 0.0000 -223237.4163 0.0000 -223237.4163 -223237.4163 0.0000 17530.9000 -3157.6924 609237.9502 17530.9000 -3157.6924 LINE MINIMIZER BRACKET: DX 1.85697e-06 1.48606e-05 DU -0.0331721 0.0411322 DUDX -135.993 5.98836 1140.28 LINE MINIMIZER REDUCING GRADIENT FROM 97523.4 TO 97.5234 PRESSURE: 827 17484.6 -12.4791 36.9954 6.5931 17508 42.2835 61.9661 34.5535 17687.7 GPRESSURE: 827 -2935.9 -82.8557 7.08552 -73.7989 -3223.54 87.9232 -0.135794 96.7343 -3265.11 ENERGY: 827 179.5239 582.7269 1695.6965 20.2696 -248001.1095 22156.2070 54.2818 0.0000 0.0000 -223312.4038 0.0000 -223312.4038 -223312.4038 0.0000 17560.1089 -3141.5132 609237.9502 17560.1089 -3141.5132 PRESSURE: 828 17505.3 -27.6872 33.6455 -10.3634 17539.8 54.3346 58.865 46.2375 17717.6 GPRESSURE: 828 -2926.98 -101.752 6.19376 -91.9924 -3200.33 99.3247 -1.43821 104.027 -3253.93 ENERGY: 828 248.5095 626.2040 1697.8667 23.5149 -248125.7965 22234.0091 54.7796 0.0000 0.0000 -223240.9126 0.0000 -223240.9126 -223240.9126 0.0000 17587.5716 -3127.0803 609237.9502 17587.5716 -3127.0803 LINE MINIMIZER BRACKET: DX 0.00153175 0.00153175 DU -74.9875 71.4912 DUDX -97523.4 -668.619 94394 PRESSURE: 829 17486.9 -13.9664 36.64 4.93158 17511.1 43.6059 61.6332 35.8381 17690.8 GPRESSURE: 829 -2934.82 -84.625 6.94581 -75.5042 -3221.24 89.1663 -0.312132 97.5394 -3263.93 ENERGY: 829 183.0831 585.3953 1695.8099 20.4148 -248014.1897 22163.3066 54.3215 0.0000 0.0000 -223311.8586 0.0000 -223311.8586 -223311.8586 0.0000 17562.9396 -3139.9962 609237.9502 17562.9396 -3139.9962 LINE MINIMIZER BRACKET: DX 0.00153175 0.000153175 DU -74.9875 0.545226 DUDX -97523.4 -668.619 8832.17 PRESSURE: 830 17484.9 -12.6505 36.9761 6.40525 17508.3 42.4255 61.9482 34.6896 17688 GPRESSURE: 830 -2935.75 -83.024 7.07502 -73.9795 -3223.32 88.062 -0.148778 96.8287 -3264.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 179.8475 582.9331 1695.7071 20.2812 -248002.4113 22156.9141 54.2856 0.0000 0.0000 -223312.4426 0.0000 -223312.4426 -223312.4426 0.0000 17560.4056 -3141.3535 609237.9502 17560.4056 -3141.3535 LINE MINIMIZER BRACKET: DX 1.53175e-05 0.000137857 DU -0.0388211 0.584048 DUDX -668.619 208.753 8832.17 PRESSURE: 831 17484.9 -12.6397 36.9908 6.41941 17508.3 42.4041 61.9623 34.669 17688 GPRESSURE: 831 -2935.77 -83.011 7.08967 -73.9632 -3223.34 88.042 -0.133867 96.8105 -3264.98 ENERGY: 831 179.8149 582.9074 1695.7061 20.2799 -248002.2239 22156.8464 54.2852 0.0000 0.0000 -223312.3839 0.0000 -223312.3839 -223312.3839 0.0000 17560.3877 -3141.3591 609237.9502 17560.3877 -3141.3591 LINE MINIMIZER BRACKET: DX 1.53175e-06 0.000137857 DU -0.0587002 0.584048 DUDX 112.932 208.753 8832.17 PRESSURE: 832 17484.9 -12.6506 36.9763 6.40529 17508.3 42.4253 61.9483 34.6895 17688 GPRESSURE: 832 -2935.75 -83.0241 7.07516 -73.9795 -3223.32 88.0618 -0.148717 96.8286 -3264.99 ENERGY: 832 179.8475 582.9331 1695.7071 20.2812 -248002.4107 22156.9142 54.2856 0.0000 0.0000 -223312.4420 0.0000 -223312.4420 -223312.4420 0.0000 17560.4055 -3141.3535 609237.9502 17560.4055 -3141.3535 LINE MINIMIZER REDUCING GRADIENT FROM 135204 TO 135.204 PRESSURE: 833 17509.4 -12.9602 46.9874 4.19952 17544.7 45.4547 72.0689 37.4383 17716.9 GPRESSURE: 833 -2924.42 -76.8979 21.1443 -72.6174 -3200.09 87.6433 16.3633 94.3149 -3248.08 ENERGY: 833 189.4067 580.7510 1697.5253 21.8283 -248145.2974 22228.6200 54.6604 0.0000 0.0000 -223372.5057 0.0000 -223372.5057 -223372.5057 0.0000 17590.3169 -3124.1955 609237.9502 17590.3169 -3124.1955 PRESSURE: 834 17536.2 -14.4868 56.3607 0.776038 17573 45.4116 81.5525 37.1146 17739.9 GPRESSURE: 834 -2914.16 -73.0409 33.7239 -73.4848 -3185.46 84.9251 30.6492 89.8051 -3237.71 ENERGY: 834 297.9159 619.8439 1701.2303 29.0672 -248275.1119 22314.6060 55.2838 0.0000 0.0000 -223257.1648 0.0000 -223257.1648 -223257.1648 0.0000 17616.3804 -3112.4455 609237.9502 17616.3804 -3112.4455 LINE MINIMIZER BRACKET: DX 0.0010827 0.0010827 DU -60.0637 115.341 DUDX -135204 24851.2 188414 PRESSURE: 835 17505.4 -12.8258 45.5216 4.62576 17539.6 45.1785 70.587 37.205 17712.9 GPRESSURE: 835 -2926.07 -77.6931 19.0946 -72.6854 -3203.07 87.8445 13.9649 94.8781 -3250.25 ENERGY: 835 181.4304 578.4162 1697.1137 21.2473 -248123.9961 22216.6070 54.5861 0.0000 0.0000 -223374.5954 0.0000 -223374.5954 -223374.5954 0.0000 17585.9599 -3126.4624 609237.9502 17585.9599 -3126.4624 LINE MINIMIZER BRACKET: DX 0.000915217 0.000167479 DU -62.1535 2.08975 DUDX -135204 -281.644 24851.2 PRESSURE: 836 17505.8 -12.8406 45.6642 4.58202 17540.1 45.211 70.7299 37.235 17713.3 GPRESSURE: 836 -2925.91 -77.6102 19.2947 -72.6795 -3202.77 87.8245 14.2011 94.8355 -3250.02 ENERGY: 836 182.1202 578.5994 1697.1529 21.2995 -248126.1895 22217.7991 54.5933 0.0000 0.0000 -223374.6249 0.0000 -223374.6249 -223374.6249 0.0000 17586.3948 -3126.2332 609237.9502 17586.3948 -3126.2332 LINE MINIMIZER BRACKET: DX 1.67479e-05 0.000150732 DU -0.0295202 2.11927 DUDX -281.644 2214.23 24851.2 PRESSURE: 837 17505.7 -12.8431 45.6283 4.58839 17539.9 45.2027 70.695 37.2279 17713.2 GPRESSURE: 837 -2925.95 -77.6413 19.2442 -72.6859 -3202.86 87.8311 14.1387 94.8476 -3250.1 ENERGY: 837 181.9258 578.5474 1697.1420 21.2849 -248125.5939 22217.4589 54.5913 0.0000 0.0000 -223374.6436 0.0000 -223374.6436 -223374.6436 0.0000 17586.2687 -3126.3033 609237.9502 17586.2687 -3126.3033 LINE MINIMIZER BRACKET: DX 1.20855e-05 4.66247e-06 DU -0.0481733 0.0186531 DUDX -281.644 1519.19 2214.23 PRESSURE: 838 17505.7 -12.8369 45.6113 4.59726 17539.9 45.1946 70.6778 37.2197 17713.1 GPRESSURE: 838 -2925.97 -77.6465 19.2207 -72.6815 -3202.88 87.8283 14.1145 94.8463 -3250.12 ENERGY: 838 181.8567 578.5290 1697.1381 21.2796 -248125.3976 22217.3477 54.5906 0.0000 0.0000 -223374.6559 0.0000 -223374.6559 -223374.6559 0.0000 17586.2262 -3126.3253 609237.9502 17586.2262 -3126.3253 LINE MINIMIZER BRACKET: DX 1.0418e-05 1.66752e-06 DU -0.060525 0.0123517 DUDX -281.644 1271.17 1519.19 PRESSURE: 839 17505.7 -12.8334 45.6022 4.60156 17539.8 45.1977 70.6679 37.2241 17713.1 GPRESSURE: 839 -2925.98 -77.6469 19.2068 -72.6794 -3202.91 87.8353 14.0971 94.8565 -3250.13 ENERGY: 839 181.8137 578.5176 1697.1356 21.2764 -248125.2446 22217.2737 54.5901 0.0000 0.0000 -223374.6375 0.0000 -223374.6375 -223374.6375 0.0000 17586.2004 -3126.3380 609237.9502 17586.2004 -3126.3380 LINE MINIMIZER BRACKET: DX 1.0418e-06 1.66752e-06 DU -0.0184579 0.0123517 DUDX 1115.36 1271.17 1519.19 PRESSURE: 840 17505.7 -12.8365 45.6113 4.59795 17539.9 45.1955 70.6775 37.2206 17713.1 GPRESSURE: 840 -2926.93 -80.6501 18.1063 -76.4726 -3209.36 89.8195 13.1584 97.0486 -3257.18 TIMING: 840 CPU: 2.80445, 0.00314123/step Wall: 2.80445, 0.00314122/step, 0.00101217 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 181.8567 578.5290 1697.1381 21.2796 -248125.4007 22217.3476 54.5906 0.0000 0.0000 -223374.6591 0.0000 -223374.6591 -223374.6591 0.0000 17586.2263 -3131.1562 609237.9502 17586.2263 -3131.1562 LINE MINIMIZER REDUCING GRADIENT FROM 89935.8 TO 89.9358 PRESSURE: 841 17565.4 1.57788 35.2861 16.7109 17588.8 42.6292 60.543 34.4123 17762.8 GPRESSURE: 841 -2883.55 -56.7316 8.03489 -64.6266 -3184.88 81.4794 5.86784 96.1092 -3216.04 ENERGY: 841 220.3111 574.4107 1698.2274 19.8677 -248297.7516 22304.0749 55.0490 0.0000 0.0000 -223425.8107 0.0000 -223425.8107 -223425.8107 0.0000 17639.0002 -3094.8217 609237.9502 17639.0002 -3094.8217 PRESSURE: 842 17621.6 12.4855 27.6561 25.3174 17624.7 41.6544 53.1018 33.2008 17810.9 GPRESSURE: 842 -2844.36 -35.5599 0.321322 -55.7226 -3172.39 73.6226 1.24773 96.2074 -3180.26 ENERGY: 842 391.1369 626.7097 1701.6352 23.9989 -248453.1228 22409.0942 55.7919 0.0000 0.0000 -223244.7561 0.0000 -223244.7561 -223244.7561 0.0000 17685.7535 -3065.6695 609237.9502 17685.7535 -3065.6695 LINE MINIMIZER BRACKET: DX 0.00185677 0.00185677 DU -51.1516 181.055 DUDX -89935.8 34777.6 159238 PRESSURE: 843 17549.2 -2.1472 37.9297 13.6266 17576.4 43.2468 63.1333 35.098 17749.2 GPRESSURE: 843 -2895.17 -63.1871 10.591 -67.6388 -3190.42 83.7295 7.67138 96.2387 -3226.86 ENERGY: 843 196.3074 569.8929 1697.6835 19.6392 -248251.3919 22278.1014 54.8924 0.0000 0.0000 -223434.8750 0.0000 -223434.8750 -223434.8750 0.0000 17624.9042 -3104.1517 609237.9502 17624.9042 -3104.1517 LINE MINIMIZER BRACKET: DX 0.00133874 0.000518031 DU -60.2159 9.06429 DUDX -89935.8 -219.518 34777.6 PRESSURE: 844 17550.8 -1.77123 37.6629 13.9395 17577.6 43.1803 62.8714 35.0258 17750.6 GPRESSURE: 844 -2893.97 -62.5395 10.3308 -67.3292 -3189.82 83.496 7.48806 96.218 -3225.74 ENERGY: 844 198.2406 570.1424 1697.7295 19.6421 -248256.0309 22280.6377 54.9071 0.0000 0.0000 -223434.7316 0.0000 -223434.7316 -223434.7316 0.0000 17626.3469 -3103.1758 609237.9502 17626.3469 -3103.1758 LINE MINIMIZER BRACKET: DX 0.00133874 5.18031e-05 DU -60.2159 0.143399 DUDX -89935.8 -219.518 3261.13 PRESSURE: 845 17549.3 -2.12019 37.9031 13.6479 17576.5 43.25 63.1058 35.1001 17749.3 GPRESSURE: 845 -2895.04 -63.1325 10.564 -67.6158 -3190.37 83.7173 7.65331 96.2465 -3226.75 ENERGY: 845 196.4961 569.9159 1697.6880 19.6392 -248251.8654 22278.3517 54.8939 0.0000 0.0000 -223434.8806 0.0000 -223434.8806 -223434.8806 0.0000 17625.0484 -3104.0539 609237.9502 17625.0484 -3104.0539 LINE MINIMIZER BRACKET: DX 5.18031e-06 4.66228e-05 DU -0.00555882 0.148958 DUDX -219.518 128.584 3261.13 PRESSURE: 846 17549.3 -2.12278 37.9016 13.6463 17576.5 43.2526 63.1047 35.1044 17749.3 GPRESSURE: 846 -2895.06 -63.1393 10.5637 -67.6175 -3190.37 83.7198 7.65002 96.2508 -3226.76 ENERGY: 846 196.4772 569.9136 1697.6876 19.6392 -248251.8010 22278.3222 54.8937 0.0000 0.0000 -223434.8676 0.0000 -223434.8676 -223434.8676 0.0000 17625.0322 -3104.0650 609237.9502 17625.0322 -3104.0650 LINE MINIMIZER BRACKET: DX 5.18031e-07 4.66228e-05 DU -0.0130249 0.148958 DUDX 93.7475 128.584 3261.13 PRESSURE: 847 17549.3 -2.12024 37.903 13.6479 17576.5 43.2499 63.1057 35.1001 17749.3 GPRESSURE: 847 -2895.04 -63.1325 10.564 -67.6158 -3190.37 83.7173 7.65322 96.2465 -3226.75 ENERGY: 847 196.4961 569.9159 1697.6880 19.6392 -248251.8656 22278.3517 54.8939 0.0000 0.0000 -223434.8807 0.0000 -223434.8807 -223434.8807 0.0000 17625.0483 -3104.0539 609237.9502 17625.0483 -3104.0539 LINE MINIMIZER REDUCING GRADIENT FROM 113779 TO 113.779 PRESSURE: 848 17587 -8.1306 38.7564 5.85755 17602 48.9497 64.3004 40.8129 17759.7 GPRESSURE: 848 -2871.34 -72.815 17.7743 -81.8549 -3179.39 93.1774 9.89101 103.645 -3229.09 ENERGY: 848 184.9810 571.9410 1699.0156 20.4893 -248401.9362 22355.8110 55.2922 0.0000 0.0000 -223514.4062 0.0000 -223514.4062 -223514.4062 0.0000 17649.5501 -3093.2736 609237.9502 17649.5501 -3093.2736 PRESSURE: 849 17620.1 -13.8379 40.0664 -1.62914 17628.7 52.8575 65.9519 44.7376 17768.6 GPRESSURE: 849 -2852.17 -83.499 24.3523 -97.3613 -3167.06 101.201 11.9604 109.795 -3232.8 ENERGY: 849 228.2810 613.6538 1703.6222 27.4598 -248539.2596 22446.4822 55.8973 0.0000 0.0000 -223463.8633 0.0000 -223463.8633 -223463.8633 0.0000 17672.4645 -3084.0110 609237.9502 17672.4645 -3084.0110 LINE MINIMIZER BRACKET: DX 0.00126979 0.00126979 DU -79.5255 50.5429 DUDX -113779 -11240.4 89870.4 PRESSURE: 850 17590.8 -8.77166 38.8757 5.02066 17604.9 49.4863 64.4573 41.3505 17760.7 GPRESSURE: 850 -2869.03 -73.9819 18.5087 -83.5406 -3178.12 94.1315 10.1482 104.391 -3229.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 187.0772 574.5442 1699.4255 20.9138 -248417.6763 22365.1297 55.3486 0.0000 0.0000 -223515.2372 0.0000 -223515.2372 -223515.2372 0.0000 17652.1426 -3092.1914 609237.9502 17652.1426 -3092.1914 LINE MINIMIZER BRACKET: DX 0.000139809 0.00112998 DU -0.830998 51.3739 DUDX -11240.4 -51.5214 89870.4 LINE MINIMIZER REDUCING GRADIENT FROM 102752 TO 102.752 PRESSURE: 851 17635 22.588 38.3501 34.8427 17658.8 53.9378 64.3589 45.7995 17819.5 GPRESSURE: 851 -2837.55 -40.9702 21.2336 -53.7044 -3125.57 100.267 10.4473 115.333 -3176.24 ENERGY: 851 195.2930 582.0640 1699.7567 19.7167 -248572.8293 22448.9241 55.8264 0.0000 0.0000 -223571.2483 0.0000 -223571.2483 -223571.2483 0.0000 17704.4282 -3046.4527 609237.9502 17704.4282 -3046.4527 PRESSURE: 852 17676 53.1925 39.9964 63.9101 17707.4 57.6931 66.4336 49.5523 17870.7 GPRESSURE: 852 -2810.06 -8.57867 26.2148 -24.4433 -3077.81 105.841 12.7282 125.533 -3130.69 ENERGY: 852 309.5701 631.9703 1702.0808 22.6261 -248714.5673 22547.1085 56.5238 0.0000 0.0000 -223444.6877 0.0000 -223444.6877 -223444.6877 0.0000 17751.3681 -3006.1873 609237.9502 17751.3681 -3006.1873 LINE MINIMIZER BRACKET: DX 0.00143948 0.00143948 DU -56.0111 126.561 DUDX -102752 24752.2 151031 PRESSURE: 853 17626.7 16.5437 38.2763 29.0978 17648.8 53.1445 64.2024 45.0074 17808.7 GPRESSURE: 853 -2843.33 -47.3502 20.5107 -59.5023 -3135.4 99.1441 10.2416 113.281 -3185.95 ENERGY: 853 185.4351 577.1137 1699.5278 19.5790 -248543.7006 22431.5577 55.7163 0.0000 0.0000 -223574.7710 0.0000 -223574.7710 -223574.7710 0.0000 17694.7081 -3054.8923 609237.9502 17694.7081 -3054.8923 LINE MINIMIZER BRACKET: DX 0.00115964 0.000279836 DU -59.5337 3.52262 DUDX -102752 -22.5277 24752.2 LINE MINIMIZER REDUCING GRADIENT FROM 107969 TO 107.969 PRESSURE: 854 17660.4 16.5775 21.2724 27.7776 17669.6 39.3924 47.7244 31.3053 17852.4 GPRESSURE: 854 -2823.01 -49.3507 0.9149 -63.9656 -3124.86 83.2978 -9.41471 98.9299 -3162.9 ENERGY: 854 187.6174 582.5992 1698.0125 23.1680 -248699.7901 22514.4338 56.2304 0.0000 0.0000 -223637.7289 0.0000 -223637.7289 -223637.7289 0.0000 17727.4754 -3036.9234 609237.9502 17727.4754 -3036.9234 PRESSURE: 855 17688.5 12.9361 0.946711 22.784 17685.9 25.9043 27.9215 17.8688 17894 GPRESSURE: 855 -2809.32 -55.5962 -21.416 -72.3496 -3119.33 67.7121 -31.6508 85.177 -3141.87 ENERGY: 855 270.9707 624.8220 1700.1012 42.1474 -248842.7878 22610.9169 56.9836 0.0000 0.0000 -223536.8459 0.0000 -223536.8459 -223536.8459 0.0000 17756.1327 -3023.5045 609237.9502 17756.1327 -3023.5045 LINE MINIMIZER BRACKET: DX 0.00131112 0.00131112 DU -62.9579 100.883 DUDX -107969 13080.5 141382 PRESSURE: 856 17657.1 16.7306 23.2242 28.0769 17667.6 40.8483 49.6193 32.7553 17847.8 GPRESSURE: 856 -2824.82 -48.9495 3.13384 -63.3199 -3125.75 84.9878 -7.20828 100.436 -3165.23 ENERGY: 856 183.4741 580.2918 1698.0219 22.1648 -248683.6564 22504.9525 56.1639 0.0000 0.0000 -223638.5874 0.0000 -223638.5874 -223638.5874 0.0000 17724.1949 -3038.5977 609237.9502 17724.1949 -3038.5977 LINE MINIMIZER BRACKET: DX 0.00117077 0.000140347 DU -63.8165 0.85856 DUDX -107969 -249.862 13080.5 PRESSURE: 857 17657.4 16.7224 23.0349 28.0536 17667.8 40.6956 49.4349 32.6033 17848.3 GPRESSURE: 857 -2824.64 -48.9842 2.92166 -63.379 -3125.66 84.81 -7.42534 100.279 -3165.01 ENERGY: 857 183.8461 580.5032 1698.0189 22.2574 -248685.3106 22505.8903 56.1704 0.0000 0.0000 -223638.6244 0.0000 -223638.6244 -223638.6244 0.0000 17724.5170 -3038.4355 609237.9502 17724.5170 -3038.4355 LINE MINIMIZER BRACKET: DX 1.40347e-05 0.000126312 DU -0.0369737 0.895534 DUDX -249.862 1075.26 13080.5 PRESSURE: 858 17657.4 16.7217 23.0525 28.0544 17667.8 40.715 49.4536 32.6216 17848.2 GPRESSURE: 858 -2824.66 -48.9798 2.93972 -63.3721 -3125.68 84.8331 -7.40298 100.3 -3165.04 ENERGY: 858 183.7916 580.4723 1698.0193 22.2439 -248685.0721 22505.7531 56.1694 0.0000 0.0000 -223638.6225 0.0000 -223638.6225 -223638.6225 0.0000 17724.4687 -3038.4590 609237.9502 17724.4687 -3038.4590 LINE MINIMIZER BRACKET: DX 2.03398e-06 0.000126312 DU -0.00190652 0.895534 DUDX 882.942 1075.26 13080.5 PRESSURE: 859 17657.4 16.7224 23.0348 28.0535 17667.8 40.6956 49.4348 32.6036 17848.3 GPRESSURE: 859 -2824.64 -48.9841 2.92157 -63.379 -3125.66 84.81 -7.42539 100.28 -3165.01 ENERGY: 859 183.8461 580.5032 1698.0189 22.2574 -248685.3107 22505.8903 56.1704 0.0000 0.0000 -223638.6244 0.0000 -223638.6244 -223638.6244 0.0000 17724.5170 -3038.4355 609237.9502 17724.5170 -3038.4355 LINE MINIMIZER REDUCING GRADIENT FROM 103943 TO 103.943 PRESSURE: 860 17713.4 10.107 22.5433 20.1139 17739.9 54.1674 49.3058 46.0866 17907.8 GPRESSURE: 860 -2793.52 -64.2658 8.31483 -84.2058 -3069.72 108.141 -1.60283 113.367 -3121.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 193.7348 587.9608 1699.2787 23.3168 -248886.5815 22614.3114 56.7250 0.0000 0.0000 -223711.2539 0.0000 -223711.2539 -223711.2539 0.0000 17787.0434 -2995.0274 609237.9502 17787.0434 -2995.0274 PRESSURE: 861 17768.1 -0.21176 21.3424 8.47105 17806.9 66.9415 48.4688 58.8766 17971.3 GPRESSURE: 861 -2757.09 -82.333 15.2219 -104.174 -3015.26 127.495 4.04543 126.449 -3091.13 ENERGY: 861 303.4901 649.8310 1704.3648 31.3333 -249064.3623 22746.3657 57.5536 0.0000 0.0000 -223571.4238 0.0000 -223571.4238 -223571.4238 0.0000 17848.7674 -2954.4938 609237.9502 17848.7674 -2954.4938 LINE MINIMIZER BRACKET: DX 0.00171282 0.00171282 DU -72.6295 139.83 DUDX -103943 19506.9 144138 PRESSURE: 862 17704.7 11.3452 22.6724 21.5605 17729 52.1264 49.3762 44.0428 17898.2 GPRESSURE: 862 -2799.22 -61.602 7.23449 -81.0886 -3078.7 105.058 -2.49777 111.217 -3126.34 ENERGY: 862 185.4739 583.1061 1698.7965 22.7252 -248856.4051 22595.7446 56.6193 0.0000 0.0000 -223713.9394 0.0000 -223713.9394 -223713.9394 0.0000 17777.2938 -3001.4217 609237.9502 17777.2938 -3001.4217 LINE MINIMIZER BRACKET: DX 0.00144298 0.000269839 DU -75.315 2.68553 DUDX -103943 -286.645 19506.9 PRESSURE: 863 17705.6 11.2156 22.6682 21.4111 17730.1 52.331 49.3777 44.2473 17899.1 GPRESSURE: 863 -2798.63 -61.8782 7.35027 -81.3924 -3077.8 105.365 -2.39638 111.425 -3125.91 ENERGY: 863 186.1851 583.5187 1698.8394 22.7765 -248859.4617 22597.5804 56.6296 0.0000 0.0000 -223713.9319 0.0000 -223713.9319 -223713.9319 0.0000 17778.2707 -3000.7798 609237.9502 17778.2707 -3000.7798 LINE MINIMIZER BRACKET: DX 0.00144298 2.69839e-05 DU -75.315 0.00751934 DUDX -103943 -286.645 1667.08 PRESSURE: 864 17704.9 11.3029 22.6655 21.5132 17729.3 52.1792 49.3723 44.0952 17898.4 GPRESSURE: 864 -2799.06 -61.6831 7.25737 -81.1735 -3078.48 105.139 -2.47503 111.269 -3126.24 ENERGY: 864 185.6519 583.2094 1698.8072 22.7381 -248857.1839 22596.2120 56.6219 0.0000 0.0000 -223713.9433 0.0000 -223713.9433 -223713.9433 0.0000 17777.5420 -3001.2586 609237.9502 17777.5420 -3001.2586 LINE MINIMIZER BRACKET: DX 6.84125e-06 2.01426e-05 DU -0.0039051 0.0114244 DUDX -286.645 208.753 1667.08 PRESSURE: 865 17704.9 11.3124 22.6819 21.5235 17729.2 52.1734 49.3869 44.0899 17898.4 GPRESSURE: 865 -2799.1 -61.6671 7.27297 -81.1588 -3078.5 105.128 -2.46116 111.267 -3126.27 ENERGY: 865 185.6280 583.1955 1698.8058 22.7364 -248857.1266 22596.1505 56.6216 0.0000 0.0000 -223713.9889 0.0000 -223713.9889 -223713.9889 0.0000 17777.5022 -3001.2877 609237.9502 17777.5022 -3001.2877 LINE MINIMIZER BRACKET: DX 5.92528e-06 9.15975e-07 DU -0.0494874 0.0455823 DUDX -286.645 142.637 208.753 PRESSURE: 866 17704.9 11.3124 22.679 21.5239 17729.2 52.1683 49.384 44.0826 17898.4 GPRESSURE: 866 -2799.11 -61.6637 7.26587 -81.1556 -3078.52 105.124 -2.46669 111.257 -3126.27 ENERGY: 866 185.6125 583.1865 1698.8049 22.7353 -248857.0394 22596.1080 56.6214 0.0000 0.0000 -223713.9709 0.0000 -223713.9709 -223713.9709 0.0000 17777.4813 -3001.3011 609237.9502 17777.4813 -3001.3011 LINE MINIMIZER BRACKET: DX 5.92528e-07 9.15975e-07 DU -0.0180442 0.0455823 DUDX 99.6111 142.637 208.753 PRESSURE: 867 17704.9 11.3123 22.682 21.5236 17729.2 52.1732 49.3868 44.0901 17898.4 GPRESSURE: 867 -2799.1 -61.6672 7.27298 -81.1588 -3078.5 105.128 -2.46133 111.267 -3126.27 ENERGY: 867 185.6280 583.1955 1698.8058 22.7364 -248857.1267 22596.1505 56.6216 0.0000 0.0000 -223713.9890 0.0000 -223713.9890 -223713.9890 0.0000 17777.5022 -3001.2877 609237.9502 17777.5022 -3001.2877 LINE MINIMIZER REDUCING GRADIENT FROM 115669 TO 115.669 PRESSURE: 868 17765.1 31.619 20.9925 40.7137 17790.3 53.9739 47.9404 46.2045 17964.8 GPRESSURE: 868 -2755.92 -36.3375 8.1764 -58.9005 -3034.62 101.844 3.04284 115.83 -3080 ENERGY: 868 199.8872 590.3929 1700.4505 21.4266 -249050.7561 22710.9545 57.0897 0.0000 0.0000 -223770.5547 0.0000 -223770.5547 -223770.5547 0.0000 17840.0354 -2956.8495 609237.9502 17840.0354 -2956.8495 PRESSURE: 869 17824 50.6714 14.6682 58.6461 17846.6 51.9018 41.8629 44.4522 18026.1 GPRESSURE: 869 -2713.14 -14.1834 5.7184 -38.436 -2996.43 94.329 4.94665 115.502 -3038.55 ENERGY: 869 335.6511 653.0272 1705.4169 36.6356 -249220.0440 22850.4182 57.8982 0.0000 0.0000 -223580.9968 0.0000 -223580.9968 -223580.9968 0.0000 17898.9029 -2916.0409 609237.9502 17898.9029 -2916.0409 LINE MINIMIZER BRACKET: DX 0.00155692 0.00155692 DU -56.5657 189.558 DUDX -115669 42980.2 200977 PRESSURE: 870 17749 26.2388 21.9785 35.6346 17774.3 53.8174 48.8608 45.962 17947.3 GPRESSURE: 870 -2767.52 -42.8275 8.30808 -64.7035 -3045.86 103.093 1.92835 114.948 -3091.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 183.8400 582.8400 1699.6533 20.1553 -249000.7014 22677.5570 56.9291 0.0000 0.0000 -223779.7268 0.0000 -223779.7268 -223779.7268 0.0000 17823.5287 -2968.4593 609237.9502 17823.5287 -2968.4593 LINE MINIMIZER BRACKET: DX 0.00113506 0.000421859 DU -65.7378 9.17203 DUDX -115669 -163.513 42980.2 PRESSURE: 871 17750.6 26.7786 21.8929 36.1447 17775.9 53.8394 48.7811 45.9939 17949 GPRESSURE: 871 -2766.37 -42.1687 8.30081 -64.1103 -3044.72 102.975 2.04415 115.043 -3090.78 ENERGY: 871 185.0407 583.3985 1699.7210 20.2273 -249005.7896 22680.8152 56.9440 0.0000 0.0000 -223779.6429 0.0000 -223779.6429 -223779.6429 0.0000 17825.1903 -2967.2888 609237.9502 17825.1903 -2967.2888 LINE MINIMIZER BRACKET: DX 0.00113506 4.21859e-05 DU -65.7378 0.0838422 DUDX -115669 -163.513 4138.75 PRESSURE: 872 17749.2 26.2915 21.9727 35.685 17774.5 53.8195 48.855 45.9651 17947.5 GPRESSURE: 872 -2767.4 -42.7597 8.3109 -64.6444 -3045.76 103.08 1.94369 114.957 -3091.86 ENERGY: 872 183.9560 582.8940 1699.6599 20.1619 -249001.1725 22677.8791 56.9306 0.0000 0.0000 -223779.6909 0.0000 -223779.6909 -223779.6909 0.0000 17823.7010 -2968.3365 609237.9502 17823.7010 -2968.3365 LINE MINIMIZER BRACKET: DX 0.00113506 4.21859e-06 DU -65.7378 0.0358382 DUDX -115669 -163.513 266.769 PRESSURE: 873 17749 26.2403 21.9731 35.6343 17774.4 53.8139 48.8547 45.9581 17947.3 GPRESSURE: 873 -2767.5 -42.8241 8.30231 -64.7033 -3045.84 103.088 1.92448 114.944 -3091.98 ENERGY: 873 183.8516 582.8454 1699.6539 20.1560 -249000.7278 22677.5930 56.9293 0.0000 0.0000 -223779.6987 0.0000 -223779.6987 -223779.6987 0.0000 17823.5508 -2968.4432 609237.9502 17823.5508 -2968.4432 LINE MINIMIZER BRACKET: DX 0.00113506 4.21859e-07 DU -65.7378 0.0280266 DUDX -115669 -163.513 -120.341 PRESSURE: 874 17749 26.239 21.9787 35.6344 17774.3 53.8174 48.8607 45.9619 17947.3 GPRESSURE: 874 -2767.52 -42.8273 8.30834 -64.7037 -3045.86 103.093 1.92805 114.948 -3091.99 ENERGY: 874 183.8400 582.8400 1699.6533 20.1553 -249000.7009 22677.5568 56.9291 0.0000 0.0000 -223779.7264 0.0000 -223779.7264 -223779.7264 0.0000 17823.5286 -2968.4595 609237.9502 17823.5286 -2968.4595 LINE MINIMIZER REDUCING GRADIENT FROM 107914 TO 107.914 PRESSURE: 875 17773.2 14.727 26.3269 23.44 17816 42.2222 53.2675 34.8174 17995.8 GPRESSURE: 875 -2760.44 -55.703 11.1721 -71.1939 -3022.4 86.2475 10.0782 101.618 -3060.39 ENERGY: 875 204.8744 585.8951 1700.7059 22.9950 -249185.3445 22787.3746 57.2912 0.0000 0.0000 -223826.2082 0.0000 -223826.2082 -223826.2082 0.0000 17861.6727 -2947.7423 609237.9502 17861.6727 -2947.7423 PRESSURE: 876 17786.3 2.17916 32.4232 10.21 17855.9 21.4658 59.4209 14.5181 18038.8 GPRESSURE: 876 -2764.4 -70.2327 17.0408 -78.6719 -3001.19 60.7858 21.5958 79.8898 -3034.33 ENERGY: 876 361.3713 638.4552 1707.1077 39.3253 -249348.5406 22917.9212 57.9576 0.0000 0.0000 -223626.4022 0.0000 -223626.4022 -223626.4022 0.0000 17893.6841 -2933.3031 609237.9502 17893.6841 -2933.3031 LINE MINIMIZER BRACKET: DX 0.00154177 0.00154177 DU -46.4818 199.806 DUDX -107914 48776.7 210740 PRESSURE: 877 17766.9 18.4415 24.8615 27.3665 17803.4 46.7859 51.7819 39.2424 17981.5 GPRESSURE: 877 -2761.47 -51.4364 10.0185 -69.0037 -3029.31 92.4098 7.18467 106.561 -3069.39 ENERGY: 877 183.9927 579.5407 1699.8596 20.8513 -249130.5324 22751.3583 57.1469 0.0000 0.0000 -223837.7828 0.0000 -223837.7828 -223837.7828 0.0000 17850.6142 -2953.3897 609237.9502 17850.6142 -2953.3897 LINE MINIMIZER BRACKET: DX 0.00106535 0.000476417 DU -58.0564 11.5746 DUDX -107914 -558.703 48776.7 PRESSURE: 878 17767.6 18.08 24.9911 26.9825 17804.7 46.3778 51.9138 38.8475 17983 GPRESSURE: 878 -2761.31 -51.8459 10.1119 -69.2116 -3028.61 91.8391 7.44456 106.108 -3068.46 ENERGY: 878 185.4973 579.9491 1699.9215 21.0112 -249136.0908 22754.8773 57.1600 0.0000 0.0000 -223837.6743 0.0000 -223837.6743 -223837.6743 0.0000 17851.7527 -2952.7920 609237.9502 17851.7527 -2952.7920 LINE MINIMIZER BRACKET: DX 0.00106535 4.76417e-05 DU -58.0564 0.108474 DUDX -107914 -558.703 4329.86 PRESSURE: 879 17767 18.4021 24.8759 27.3248 17803.5 46.7486 51.7977 39.2053 17981.7 GPRESSURE: 879 -2761.44 -51.481 10.0307 -69.0246 -3029.26 92.3565 7.21323 106.522 -3069.3 ENERGY: 879 184.1374 579.5793 1699.8656 20.8668 -249131.1020 22751.7059 57.1482 0.0000 0.0000 -223837.7988 0.0000 -223837.7988 -223837.7988 0.0000 17850.7258 -2953.3335 609237.9502 17850.7258 -2953.3335 LINE MINIMIZER BRACKET: DX 4.76417e-06 4.28775e-05 DU -0.0160308 0.124504 DUDX -558.703 -70.3488 4329.86 LINE MINIMIZER REDUCING GRADIENT FROM 100083 TO 100.083 PRESSURE: 880 17826.2 17.8485 27.9615 26.3013 17868 56.2749 55.0029 48.8436 18014.4 GPRESSURE: 880 -2706.2 -59.5479 7.87594 -64.1474 -2984.43 105.807 12.2814 117.555 -3033.51 TIMING: 880 CPU: 2.93024, 0.00314467/step Wall: 2.93024, 0.00314467/step, 0.000978341 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 198.0858 580.6716 1700.3705 22.0258 -249325.1771 22862.3250 57.3968 0.0000 0.0000 -223904.3015 0.0000 -223904.3015 -223904.3015 0.0000 17902.8367 -2908.0473 609237.9502 17902.8367 -2908.0473 PRESSURE: 881 17883.7 18.252 30.9853 26.2366 17930.7 63.8307 58.1542 56.5144 18045 GPRESSURE: 881 -2657.13 -66.4822 9.90016 -59.3638 -2935.09 116.198 20.9478 124.696 -3011.98 ENERGY: 881 303.9130 639.2758 1703.8579 28.9099 -249495.9201 22994.5075 57.9579 0.0000 0.0000 -223767.4980 0.0000 -223767.4980 -223767.4980 0.0000 17953.1012 -2868.0675 609237.9502 17953.1012 -2868.0675 LINE MINIMIZER BRACKET: DX 0.00168979 0.00168979 DU -66.5026 136.804 DUDX -100083 21134.5 141413 PRESSURE: 882 17815.9 17.8893 27.4408 26.4238 17856.9 54.7887 54.4628 47.3391 18008.9 GPRESSURE: 882 -2714.86 -58.238 7.63481 -64.801 -2993.02 103.871 10.8683 116.189 -3037.6 ENERGY: 882 189.0127 576.2300 1700.0624 21.2953 -249292.9760 22841.5363 57.3310 0.0000 0.0000 -223907.5083 0.0000 -223907.5083 -223907.5083 0.0000 17893.9100 -2915.1621 609237.9502 17893.9100 -2915.1621 LINE MINIMIZER BRACKET: DX 0.00139459 0.000295197 DU -69.7094 3.20678 DUDX -100083 -78.4901 21134.5 LINE MINIMIZER REDUCING GRADIENT FROM 111762 TO 111.762 PRESSURE: 883 17856.1 14.1649 32.5753 22.2587 17879.7 46.4447 60.0315 38.8349 18040.3 GPRESSURE: 883 -2688.78 -60.2253 16.3681 -66.1267 -2993.35 91.2357 17.6374 104.804 -3007.15 ENERGY: 883 187.4527 575.8281 1699.0101 19.8398 -249451.9032 22932.5124 57.4931 0.0000 0.0000 -223979.7669 0.0000 -223979.7669 -223979.7669 0.0000 17925.3505 -2896.4269 609237.9502 17925.3505 -2896.4269 PRESSURE: 884 17895 7.88477 36.0501 15.5349 17900.8 37.7709 63.9386 30.005 18071.3 GPRESSURE: 884 -2663.04 -65.2029 24.6411 -69.7455 -2994.92 78.4367 23.6647 93.186 -2976.86 ENERGY: 884 247.6640 607.7844 1700.2821 21.5807 -249595.2734 23037.6029 57.8692 0.0000 0.0000 -223922.4900 0.0000 -223922.4900 -223922.4900 0.0000 17955.6963 -2878.2748 609237.9502 17955.6963 -2878.2748 LINE MINIMIZER BRACKET: DX 0.00121939 0.00121939 DU -72.2587 57.2769 DUDX -111762 -6387.13 100683 PRESSURE: 885 17860 13.6653 33.0008 21.7154 17881.8 45.5857 60.4997 37.9603 18043.4 GPRESSURE: 885 -2686.19 -60.5853 17.214 -66.3863 -2993.49 89.9563 18.2705 103.649 -3004.13 ENERGY: 885 190.6827 577.5538 1699.0323 19.8633 -249466.9925 22942.3582 57.5211 0.0000 0.0000 -223979.9810 0.0000 -223979.9810 -223979.9810 0.0000 17928.4107 -2894.6052 609237.9502 17928.4107 -2894.6052 LINE MINIMIZER BRACKET: DX 0.000121939 0.00109745 DU -0.214081 57.491 DUDX -6387.13 4196.06 100683 PRESSURE: 886 17858.6 13.8425 32.8501 21.9072 17881.1 45.8854 60.3328 38.267 18042.3 GPRESSURE: 886 -2687.1 -60.4643 16.9124 -66.3013 -2993.43 90.406 18.0441 104.055 -3005.2 ENERGY: 886 189.4712 576.9029 1699.0227 19.8514 -249461.7060 22938.8758 57.5110 0.0000 0.0000 -223980.0710 0.0000 -223980.0710 -223980.0710 0.0000 17927.3328 -2895.2437 609237.9502 17927.3328 -2895.2437 LINE MINIMIZER BRACKET: DX 7.89542e-05 4.29845e-05 DU -0.30405 0.0899689 DUDX -6387.13 442.902 4196.06 PRESSURE: 887 17858.4 13.881 32.8307 21.9491 17880.9 45.9385 60.3108 38.3194 18042.1 GPRESSURE: 887 -2687.27 -60.437 16.8642 -66.2781 -2993.43 90.4864 18.0095 104.124 -3005.39 ENERGY: 887 189.2571 576.7877 1699.0212 19.8497 -249460.7338 22938.2399 57.5092 0.0000 0.0000 -223980.0690 0.0000 -223980.0690 -223980.0690 0.0000 17927.1335 -2895.3620 609237.9502 17927.1335 -2895.3620 LINE MINIMIZER BRACKET: DX 7.89542e-06 4.29845e-05 DU -0.00195659 0.0899689 DUDX -245.874 442.902 4196.06 PRESSURE: 888 17858.5 13.8521 32.8372 21.9181 17881 45.8956 60.3198 38.2768 18042.2 GPRESSURE: 888 -2687.15 -60.461 16.8855 -66.2976 -2993.43 90.4248 18.0278 104.071 -3005.28 ENERGY: 888 189.4023 576.8658 1699.0222 19.8508 -249461.4101 22938.6679 57.5104 0.0000 0.0000 -223980.0906 0.0000 -223980.0906 -223980.0906 0.0000 17927.2644 -2895.2857 609237.9502 17927.2644 -2895.2857 LINE MINIMIZER BRACKET: DX 5.36406e-06 2.53136e-06 DU -0.0215653 0.0196087 DUDX -245.874 222.159 442.902 PRESSURE: 889 17858.5 13.8614 32.832 21.9266 17881 45.9003 60.3142 38.2817 18042.2 GPRESSURE: 889 -2687.16 -60.4517 16.8809 -66.2896 -2993.43 90.4305 18.0206 104.077 -3005.27 ENERGY: 889 189.3877 576.8580 1699.0221 19.8507 -249461.3211 22938.6300 57.5103 0.0000 0.0000 -223980.0623 0.0000 -223980.0623 -223980.0623 0.0000 17927.2581 -2895.2865 609237.9502 17927.2581 -2895.2865 LINE MINIMIZER BRACKET: DX 5.36406e-07 2.53136e-06 DU -0.0282955 0.0196087 DUDX 175.248 222.159 442.902 PRESSURE: 890 17858.5 13.852 32.8373 21.918 17881 45.8952 60.3196 38.2767 18042.2 GPRESSURE: 890 -2687.15 -60.4611 16.8855 -66.2977 -2993.43 90.4244 18.0276 104.071 -3005.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 189.4023 576.8658 1699.0222 19.8508 -249461.4107 22938.6681 57.5104 0.0000 0.0000 -223980.0911 0.0000 -223980.0911 -223980.0911 0.0000 17927.2644 -2895.2857 609237.9502 17927.2644 -2895.2857 LINE MINIMIZER REDUCING GRADIENT FROM 106036 TO 106.036 PRESSURE: 891 17917.6 16.3808 22.0723 24.1047 17959 60.7682 50.1742 52.7768 18119.9 GPRESSURE: 891 -2647.6 -61.7347 9.35117 -57.9165 -2927.2 104.593 7.24577 121.397 -2938.06 ENERGY: 891 199.5491 580.6312 1700.6945 20.1901 -249635.8305 23043.8696 57.8470 0.0000 0.0000 -224033.0490 0.0000 -224033.0490 -224033.0490 0.0000 17998.8220 -2837.6197 609237.9502 17998.8220 -2837.6197 PRESSURE: 892 17971.7 16.275 8.48769 23.6583 18027.6 71.1085 37.2096 62.7472 18199.4 GPRESSURE: 892 -2611.45 -65.3742 -0.641468 -51.5901 -2868.73 114.977 -5.24167 134.768 -2870.99 ENERGY: 892 316.6891 630.2119 1705.3653 26.4064 -249789.5713 23167.8965 58.4612 0.0000 0.0000 -223884.5408 0.0000 -223884.5408 -223884.5408 0.0000 18066.2595 -2783.7226 609237.9502 18066.2595 -2783.7226 LINE MINIMIZER BRACKET: DX 0.00144981 0.00144981 DU -52.9579 148.508 DUDX -106036 33271.7 172724 PRESSURE: 893 17904 16.0397 24.9407 23.8443 17941.3 57.6251 52.8962 49.7236 18101.3 GPRESSURE: 893 -2656.66 -61.1985 11.3714 -59.7819 -2942.25 101.551 9.97714 117.619 -2954.04 ENERGY: 893 187.4421 575.5096 1700.0077 19.5191 -249596.1306 23017.1744 57.7416 0.0000 0.0000 -224038.7362 0.0000 -224038.7362 -224038.7362 0.0000 17982.1727 -2850.9831 609237.9502 17982.1727 -2850.9831 LINE MINIMIZER BRACKET: DX 0.00110426 0.000345545 DU -58.6451 5.68721 DUDX -106036 -55.0166 33271.7 LINE MINIMIZER REDUCING GRADIENT FROM 98879.6 TO 98.8796 PRESSURE: 894 17963.1 28.5965 19.8527 36.0969 17991 51.8266 48.9415 44.0545 18137.8 GPRESSURE: 894 -2611.83 -56.1896 10.7967 -38.2505 -2910.21 89.7249 13.8139 108.854 -2952.69 ENERGY: 894 205.1949 586.0830 1700.2987 20.8057 -249788.0861 23131.3478 58.1457 0.0000 0.0000 -224086.2103 0.0000 -224086.2103 -224086.2103 0.0000 18030.6307 -2824.9098 609237.9502 18030.6307 -2824.9098 PRESSURE: 895 18016.5 40.0317 15.8089 47.2273 18036.9 42.45 46.0294 34.807 18172 GPRESSURE: 895 -2572.13 -52.3816 9.15961 -17.3935 -2881.05 74.799 17.3287 97.0562 -2954.3 ENERGY: 895 354.2710 648.0835 1702.7889 25.8821 -249954.9717 23267.7743 58.8095 0.0000 0.0000 -223897.3625 0.0000 -223897.3625 -223897.3625 0.0000 18075.1511 -2802.4949 609237.9502 18075.1511 -2802.4949 LINE MINIMIZER BRACKET: DX 0.00166464 0.00166464 DU -47.4741 188.848 DUDX -98879.6 41995 183854 PRESSURE: 896 17946.2 24.978 21.294 32.571 17976.6 53.9282 50.0453 46.1159 18127.2 GPRESSURE: 896 -2624.57 -57.5414 11.0597 -44.6976 -2919.36 93.5228 12.6722 111.74 -2952.64 ENERGY: 896 186.1405 577.4973 1699.9830 20.0557 -249733.4645 23095.1423 57.9982 0.0000 0.0000 -224096.6474 0.0000 -224096.6474 -224096.6474 0.0000 18016.6719 -2832.1912 609237.9502 18016.6719 -2832.1912 LINE MINIMIZER BRACKET: DX 0.00116895 0.000495692 DU -57.9112 10.4372 DUDX -98879.6 -197.369 41995 PRESSURE: 897 17947.9 25.3411 21.1455 32.9234 17978 53.737 49.9291 45.9276 18128.3 GPRESSURE: 897 -2623.27 -57.4027 11.0355 -44.0617 -2918.44 93.1589 12.7802 111.465 -2952.63 ENERGY: 897 187.5186 578.1423 1700.0062 20.1161 -249739.0380 23098.6810 58.0119 0.0000 0.0000 -224096.5619 0.0000 -224096.5619 -224096.5619 0.0000 18018.0826 -2831.4475 609237.9502 18018.0826 -2831.4475 LINE MINIMIZER BRACKET: DX 0.00116895 4.95692e-05 DU -57.9112 0.0855671 DUDX -98879.6 -197.369 4005.81 PRESSURE: 898 17946.4 25.0194 21.2833 32.6108 17976.7 53.9076 50.0371 46.0959 18127.3 GPRESSURE: 898 -2624.45 -57.5225 11.0586 -44.6264 -2919.29 93.4862 12.6864 111.712 -2952.65 ENERGY: 898 186.2731 577.5597 1699.9853 20.0616 -249734.0692 23095.4890 57.9996 0.0000 0.0000 -224096.7009 0.0000 -224096.7009 -224096.7009 0.0000 18016.7977 -2832.1316 609237.9502 18016.7977 -2832.1316 LINE MINIMIZER BRACKET: DX 4.95692e-06 4.46123e-05 DU -0.0535141 0.139081 DUDX -197.369 223.121 4005.81 PRESSURE: 899 17946.4 25.0108 21.2833 32.6024 17976.7 53.9071 50.037 46.0952 18127.3 GPRESSURE: 899 -2624.46 -57.5293 11.06 -44.636 -2919.3 93.4862 12.6825 111.714 -2952.66 ENERGY: 899 186.2598 577.5535 1699.9850 20.0610 -249734.0220 23095.4580 57.9994 0.0000 0.0000 -224096.7053 0.0000 -224096.7053 -224096.7053 0.0000 18016.7861 -2832.1369 609237.9502 18016.7861 -2832.1369 LINE MINIMIZER BRACKET: DX 4.46123e-06 4.95692e-07 DU -0.057835 0.00432085 DUDX -197.369 180.893 223.121 PRESSURE: 900 17946.3 25.0049 21.2867 32.5964 17976.7 53.9129 50.041 46.1012 18127.3 GPRESSURE: 900 -2625.39 -54.3871 12.977 -44.0964 -2916.62 96.961 12.9772 110.441 -2950.32 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0031429 s/step 0.0181881 days/ns 211.535 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 186.2478 577.5478 1699.9848 20.0605 -249733.9533 23095.4294 57.9993 0.0000 0.0000 -224096.6836 0.0000 -224096.6836 -224096.6836 0.0000 18016.7809 -2830.7785 609237.9502 18016.7809 -2830.7785 LINE MINIMIZER BRACKET: DX 4.46123e-07 4.95692e-07 DU -0.0216269 0.00432085 DUDX 143.333 180.893 223.121 PRESSURE: 901 17946.4 25.011 21.282 32.6023 17976.7 53.9071 50.0371 46.0943 18127.3 GPRESSURE: 901 -2625.39 -54.382 12.9739 -44.0853 -2916.61 96.9522 12.9743 110.433 -2950.34 ENERGY: 901 186.2598 577.5535 1699.9850 20.0610 -249734.0238 23095.4577 57.9994 0.0000 0.0000 -224096.7074 0.0000 -224096.7074 -224096.7074 0.0000 18016.7858 -2830.7795 609237.9502 18016.7858 -2830.7795 LINE MINIMIZER REDUCING GRADIENT FROM 112129 TO 112.129 PRESSURE: 902 17991.9 23.6077 22.891 31.0758 18014.3 58.0701 52.4931 50.6113 18174.3 GPRESSURE: 902 -2591.52 -58.5425 22.3014 -46.7654 -2895.59 97.1317 22.3138 116.684 -2921.2 ENERGY: 902 175.1255 578.0170 1699.4074 19.8450 -249873.7599 23173.1035 58.2358 0.0000 0.0000 -224170.0257 0.0000 -224170.0257 -224170.0257 0.0000 18060.1840 -2802.7702 609237.9502 18060.1840 -2802.7702 PRESSURE: 903 18036 22.6311 23.9188 29.9762 18050.5 60.9 54.3675 53.7951 18223.6 GPRESSURE: 903 -2558.21 -62.6281 30.8748 -49.5357 -2875.51 96.3473 30.9218 121.758 -2888.67 ENERGY: 903 200.1195 601.0848 1700.9933 22.0496 -250000.1715 23261.3275 58.6019 0.0000 0.0000 -224155.9948 0.0000 -224155.9948 -224155.9948 0.0000 18103.3826 -2774.1285 609237.9502 18103.3826 -2774.1285 LINE MINIMIZER BRACKET: DX 0.00103996 0.00103996 DU -73.3183 14.0309 DUDX -112129 -28929.1 54654.4 PRESSURE: 904 18007.1 23.2257 23.305 30.6523 18026.8 59.1865 53.1961 51.8469 18190.8 GPRESSURE: 904 -2580.11 -59.9403 25.3123 -47.7051 -2888.67 96.9856 25.3279 118.548 -2910.56 ENERGY: 904 179.6227 583.3245 1699.6882 20.3033 -249918.3747 23201.9562 58.3461 0.0000 0.0000 -224175.1338 0.0000 -224175.1338 -224175.1338 0.0000 18074.9054 -2793.1123 609237.9502 18074.9054 -2793.1123 LINE MINIMIZER BRACKET: DX 0.000354601 0.000685355 DU -5.10804 19.1389 DUDX -28929.1 -481.552 54654.4 PRESSURE: 905 18010 23.167 23.3711 30.5863 18029.2 59.3963 53.3191 52.0802 18194 GPRESSURE: 905 -2577.91 -60.2028 25.878 -47.8787 -2887.37 96.9551 25.8985 118.904 -2908.45 ENERGY: 905 180.9741 584.6571 1699.7726 20.4258 -249926.8691 23207.6746 58.3691 0.0000 0.0000 -224174.9958 0.0000 -224174.9958 -224174.9958 0.0000 18077.7413 -2791.2440 609237.9502 18077.7413 -2791.2440 LINE MINIMIZER BRACKET: DX 0.000354601 6.85355e-05 DU -5.10804 0.137959 DUDX -28929.1 -481.552 5027.79 PRESSURE: 906 18007.4 23.2163 23.3125 30.6405 18027 59.2129 53.2098 51.8778 18191.2 GPRESSURE: 906 -2579.9 -59.9711 25.3722 -47.7282 -2888.55 96.9867 25.3865 118.593 -2910.34 ENERGY: 906 179.7508 583.4532 1699.6962 20.3151 -249919.2410 23202.5234 58.3483 0.0000 0.0000 -224175.1539 0.0000 -224175.1539 -224175.1539 0.0000 18075.1840 -2792.9306 609237.9502 18075.1840 -2792.9306 LINE MINIMIZER BRACKET: DX 6.85355e-06 6.16819e-05 DU -0.0201876 0.158146 DUDX -481.552 69.2052 5027.79 LINE MINIMIZER REDUCING GRADIENT FROM 106469 TO 106.469 PRESSURE: 907 18076.5 15.378 -0.48146 22.4593 18109.3 67.7882 30.1225 60.7827 18255 GPRESSURE: 907 -2531.43 -72.1026 -0.428774 -64.2608 -2815.59 103.359 1.82474 131.979 -2852.68 ENERGY: 907 197.1540 578.6156 1701.3088 20.2077 -250093.5788 23306.6519 58.6089 0.0000 0.0000 -224231.0318 0.0000 -224231.0318 -224231.0318 0.0000 18146.9142 -2733.2370 609237.9502 18146.9142 -2733.2370 PRESSURE: 908 18142.7 5.33597 -23.0455 12.0755 18187.9 73.6323 8.26739 66.9604 18317.1 GPRESSURE: 908 -2486.46 -86.9388 -24.4024 -82.9735 -2747.84 107.764 -19.9195 143.198 -2796.46 ENERGY: 908 313.8333 613.5613 1705.9058 24.2580 -250245.7144 23428.5975 59.1011 0.0000 0.0000 -224100.4575 0.0000 -224100.4575 -224100.4575 0.0000 18215.9125 -2676.9200 609237.9502 18215.9125 -2676.9200 LINE MINIMIZER BRACKET: DX 0.00140211 0.00140211 DU -55.8779 130.574 DUDX -106469 26361 159372 PRESSURE: 909 18062.9 17.0744 4.16397 24.2249 18093.3 66.293 34.6236 59.2209 18242.5 GPRESSURE: 909 -2540.77 -69.4614 4.58256 -60.7656 -2829.76 102.257 6.40311 129.46 -2864.03 ENERGY: 909 185.7749 576.3216 1700.7192 19.8803 -250060.6995 23284.5702 58.5383 0.0000 0.0000 -224234.8950 0.0000 -224234.8950 -224234.8950 0.0000 18132.8789 -2744.8542 609237.9502 18132.8789 -2744.8542 LINE MINIMIZER BRACKET: DX 0.00112301 0.000279103 DU -59.7411 3.86317 DUDX -106469 -274.913 26361 PRESSURE: 910 18064.3 16.9134 3.69052 24.0571 18094.9 66.4592 34.1649 59.3926 18243.8 GPRESSURE: 910 -2539.82 -69.7125 4.07217 -61.1008 -2828.35 102.385 5.93488 129.724 -2862.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 186.7358 576.4716 1700.7721 19.9055 -250064.0019 23286.7445 58.5450 0.0000 0.0000 -224234.8275 0.0000 -224234.8275 -224234.8275 0.0000 18134.2925 -2743.6834 609237.9502 18134.2925 -2743.6834 LINE MINIMIZER BRACKET: DX 0.00112301 2.79103e-05 DU -59.7411 0.0674561 DUDX -106469 -274.913 2374.22 PRESSURE: 911 18063 17.0605 4.1053 24.2102 18093.4 66.3184 34.5687 59.2486 18242.6 GPRESSURE: 911 -2540.68 -69.4819 4.51995 -60.7969 -2829.62 102.278 6.34474 129.494 -2863.92 ENERGY: 911 185.8693 576.3358 1700.7244 19.8828 -250061.0316 23284.7797 58.5390 0.0000 0.0000 -224234.9006 0.0000 -224234.9006 -224234.9006 0.0000 18133.0191 -2744.7397 609237.9502 18133.0191 -2744.7397 LINE MINIMIZER BRACKET: DX 2.79103e-06 2.51193e-05 DU -0.00557423 0.0730303 DUDX -274.913 -9.86845 2374.22 LINE MINIMIZER REDUCING GRADIENT FROM 104905 TO 104.905 PRESSURE: 912 18106.1 7.38789 15.2735 14.0181 18119.9 36.1154 45.9898 29.5232 18261.9 GPRESSURE: 912 -2510.49 -81.3788 15.5681 -71.8998 -2815.73 67.2048 24.8478 93.3556 -2854.62 ENERGY: 912 196.3635 583.2034 1701.8400 19.8918 -250237.9075 23389.1710 58.7643 0.0000 0.0000 -224288.6735 0.0000 -224288.6735 -224288.6735 0.0000 18162.6476 -2726.9433 609237.9502 18162.6476 -2726.9433 PRESSURE: 913 18145 -5.46585 26.6888 0.643449 18144.6 1.87526 57.6622 -4.24169 18279.2 GPRESSURE: 913 -2485.48 -93.7819 27.3016 -84.5065 -2803.99 29.5749 44.1765 55.0176 -2853.73 ENERGY: 913 306.0072 631.8737 1705.1165 23.0299 -250392.8013 23510.3887 59.2292 0.0000 0.0000 -224157.1562 0.0000 -224157.1562 -224157.1562 0.0000 18189.6186 -2714.3978 609237.9502 18189.6186 -2714.3978 LINE MINIMIZER BRACKET: DX 0.00139499 0.00139499 DU -53.7729 131.517 DUDX -104905 28234.9 161623 PRESSURE: 914 18097.3 9.71463 12.9229 16.4548 18114.5 42.8963 43.5818 36.197 18258 GPRESSURE: 914 -2516.44 -78.744 13.1891 -69.4222 -2818.57 74.8271 20.8737 101.193 -2855.87 ENERGY: 914 185.9211 577.8792 1701.4019 19.6414 -250202.3736 23365.7734 58.6961 0.0000 0.0000 -224293.0605 0.0000 -224293.0605 -224293.0605 0.0000 18156.6242 -2730.2922 609237.9502 18156.6242 -2730.2922 LINE MINIMIZER BRACKET: DX 0.0011001 0.000294896 DU -58.1599 4.38704 DUDX -104905 -364.996 28234.9 PRESSURE: 915 18098.2 9.47938 13.1539 16.2088 18115 42.2238 43.8189 35.5364 18258.4 GPRESSURE: 915 -2515.84 -79.0089 13.4174 -69.6781 -2818.29 74.0626 21.2616 100.406 -2855.73 ENERGY: 915 186.7629 578.2959 1701.4402 19.6602 -250205.9967 23368.0802 58.7024 0.0000 0.0000 -224293.0549 0.0000 -224293.0549 -224293.0549 0.0000 18157.2261 -2729.9540 609237.9502 18157.2261 -2729.9540 LINE MINIMIZER BRACKET: DX 0.0011001 2.94896e-05 DU -58.1599 0.00564681 DUDX -104905 -364.996 2463.8 PRESSURE: 916 18097.6 9.63599 13.0019 16.3734 18114.7 42.6741 43.6625 35.9789 18258.2 GPRESSURE: 916 -2516.24 -78.8319 13.2648 -69.5072 -2818.48 74.5752 21.005 100.936 -2855.82 ENERGY: 916 186.1923 578.0137 1701.4144 19.6474 -250203.5603 23366.5292 58.6981 0.0000 0.0000 -224293.0652 0.0000 -224293.0652 -224293.0652 0.0000 18156.8248 -2730.1789 609237.9502 18156.8248 -2730.1789 LINE MINIMIZER BRACKET: DX 9.67111e-06 1.98185e-05 DU -0.00466028 0.0103071 DUDX -364.996 562.67 2463.8 PRESSURE: 917 18097.6 9.64694 12.9776 16.3861 18114.7 42.7294 43.6383 36.0325 18258.1 GPRESSURE: 917 -2516.29 -78.8183 13.2418 -69.4936 -2818.49 74.6381 20.9686 100.998 -2855.82 ENERGY: 917 186.1188 577.9773 1701.4110 19.6458 -250203.2071 23366.3242 58.6976 0.0000 0.0000 -224293.0325 0.0000 -224293.0325 -224293.0325 0.0000 18156.7796 -2730.2007 609237.9502 18156.7796 -2730.2007 LINE MINIMIZER BRACKET: DX 2.60479e-06 1.98185e-05 DU -0.032643 0.0103071 DUDX 312.571 562.67 2463.8 PRESSURE: 918 18097.6 9.63601 13.0017 16.3733 18114.7 42.6738 43.6625 35.9789 18258.2 GPRESSURE: 918 -2516.24 -78.8319 13.2646 -69.5073 -2818.48 74.5749 21.005 100.936 -2855.82 ENERGY: 918 186.1923 578.0137 1701.4144 19.6474 -250203.5604 23366.5292 58.6981 0.0000 0.0000 -224293.0653 0.0000 -224293.0653 -224293.0653 0.0000 18156.8249 -2730.1788 609237.9502 18156.8249 -2730.1788 LINE MINIMIZER REDUCING GRADIENT FROM 98333.1 TO 98.3331 PRESSURE: 919 18146.7 25.4286 10.0418 31.8221 18154.9 46.7073 40.639 40.4468 18312.5 GPRESSURE: 919 -2473.81 -56.2202 10.2946 -55.7583 -2789.25 80.339 19.5755 112.138 -2807.66 ENERGY: 919 188.8915 588.6044 1700.9393 19.7779 -250376.8685 23464.9012 58.9403 0.0000 0.0000 -224354.8138 0.0000 -224354.8138 -224354.8138 0.0000 18204.6949 -2690.2433 609237.9502 18204.6949 -2690.2433 PRESSURE: 920 18194.5 41.0328 6.08689 47.0814 18193.7 48.2401 36.6191 42.4169 18364.2 GPRESSURE: 920 -2431.16 -30.8037 6.26044 -44.362 -2760.75 83.5329 16.9658 118.539 -2766.93 TIMING: 920 CPU: 3.05628, 0.00315094/step Wall: 3.05628, 0.00315095/step, 0.000945284 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 267.6286 642.2374 1704.1654 25.1575 -250527.7987 23580.4403 59.4135 0.0000 0.0000 -224248.7560 0.0000 -224248.7560 -224248.7560 0.0000 18250.7990 -2652.9483 609237.9502 18250.7990 -2652.9483 LINE MINIMIZER BRACKET: DX 0.00148025 0.00148025 DU -61.7485 106.058 DUDX -98333.1 15424.4 129492 PRESSURE: 921 18140.2 23.3112 10.5053 29.751 18149.6 46.3261 41.1103 40.0068 18305.3 GPRESSURE: 921 -2478.48 -56.6318 11.0496 -59.3734 -2792.54 79.2015 19.4136 107.801 -2817.2 ENERGY: 921 184.0642 584.5935 1700.7590 19.4267 -250354.8199 23450.6669 58.8940 0.0000 0.0000 -224356.4157 0.0000 -224356.4157 -224356.4157 0.0000 18198.3529 -2696.0746 609237.9502 18198.3529 -2696.0746 LINE MINIMIZER BRACKET: DX 0.00128046 0.000199793 DU -63.3504 1.60188 DUDX -98333.1 -59.9937 15424.4 LINE MINIMIZER REDUCING GRADIENT FROM 109107 TO 109.107 PRESSURE: 922 18174.1 25.4322 -4.97857 31.589 18198.3 42.6364 25.8176 36.4839 18338.8 GPRESSURE: 922 -2459.83 -53.6956 -6.2931 -69.2341 -2766.2 76.8478 -0.0718488 108.22 -2793.17 ENERGY: 922 192.5552 582.7198 1701.0306 21.6533 -250535.1741 23547.4309 59.1599 0.0000 0.0000 -224430.6245 0.0000 -224430.6245 -224430.6245 0.0000 18237.0741 -2673.0675 609237.9502 18237.0741 -2673.0675 PRESSURE: 923 18208.1 27.8899 -20.4205 33.7613 18249.1 37.7387 10.5689 31.7542 18371.6 GPRESSURE: 923 -2439.87 -50.0792 -23.2442 -78.4281 -2736.4 73.5293 -19.1089 107.759 -2770.86 ENERGY: 923 273.4224 612.5858 1703.3364 27.9038 -250690.7356 23662.6855 59.6024 0.0000 0.0000 -224351.1994 0.0000 -224351.1994 -224351.1994 0.0000 18276.2663 -2649.0453 609237.9502 18276.2663 -2649.0453 LINE MINIMIZER BRACKET: DX 0.0013735 0.0013735 DU -74.2088 79.4251 DUDX -109107 1755.75 114878 PRESSURE: 924 18170.7 25.2173 -3.41891 31.4017 18193.3 43.0602 27.3582 36.8924 18335.5 GPRESSURE: 924 -2461.74 -54.0076 -4.56425 -68.261 -2768.96 77.116 1.86987 108.211 -2795.46 ENERGY: 924 188.4553 581.4834 1700.9051 21.2501 -250518.2409 23536.9592 59.1254 0.0000 0.0000 -224430.0623 0.0000 -224430.0623 -224430.0623 0.0000 18233.1997 -2675.3852 609237.9502 18233.1997 -2675.3852 LINE MINIMIZER BRACKET: DX 0.00013735 0.0013735 DU -0.562236 79.4251 DUDX -9503.98 1755.75 114878 PRESSURE: 925 18173.6 25.4104 -4.74317 31.5701 18197.6 42.7049 26.0512 36.5513 18338.3 GPRESSURE: 925 -2460.11 -53.7347 -6.03668 -69.0796 -2766.6 76.8816 0.21811 108.219 -2793.5 ENERGY: 925 191.8878 582.5148 1701.0083 21.5897 -250532.6109 23545.8466 59.1547 0.0000 0.0000 -224430.6089 0.0000 -224430.6089 -224430.6089 0.0000 18236.4995 -2673.4047 609237.9502 18236.4995 -2673.4047 LINE MINIMIZER BRACKET: DX 2.06142e-05 0.0013735 DU -0.0155974 79.4251 DUDX 10.9883 1755.75 114878 PRESSURE: 926 18174.1 25.4342 -4.97459 31.5902 18198.3 42.6438 25.8213 36.493 18338.9 GPRESSURE: 926 -2459.83 -53.6946 -6.29279 -69.2302 -2766.2 76.8422 -0.068515 108.224 -2793.14 ENERGY: 926 192.5482 582.7208 1701.0281 21.6527 -250535.1544 23547.4324 59.1600 0.0000 0.0000 -224430.6121 0.0000 -224430.6121 -224430.6121 0.0000 18237.0810 -2673.0551 609237.9502 18237.0810 -2673.0551 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 128071 TO 128.071 PRESSURE: 927 18190 1.46386 22.9675 7.92357 18191 48.3153 53.522 41.4483 18349.7 GPRESSURE: 927 -2444.21 -82.3146 27.0586 -86.1322 -2770.08 82.43 35.2879 103.715 -2794.92 ENERGY: 927 224.0350 576.5679 1700.4053 18.4194 -250546.1326 23529.6737 59.0610 0.0000 0.0000 -224437.9702 0.0000 -224437.9702 -224437.9702 0.0000 18243.5628 -2669.7349 609237.9502 18243.5628 -2669.7349 PRESSURE: 928 18186.9 -24.9402 46.2698 -18.18 18165.8 46.6855 76.5832 39.1025 18333.4 GPRESSURE: 928 -2453.03 -112.669 56.9241 -104.718 -2795.7 80.6622 67.9805 92.3024 -2829.55 ENERGY: 928 477.9853 632.1706 1704.6284 23.4961 -250556.2644 23515.4621 59.2879 0.0000 0.0000 -224143.2339 0.0000 -224143.2339 -224143.2339 0.0000 18228.6861 -2692.7592 609237.9502 18228.6861 -2692.7592 LINE MINIMIZER BRACKET: DX 0.00123807 0.00123807 DU -7.35812 294.736 DUDX -128071 116246 357830 PRESSURE: 929 18184.7 13.2523 10.0891 19.5664 18196.8 46.4078 40.76 39.8808 18348 GPRESSURE: 929 -2448.8 -68.4695 11.478 -77.9362 -2765.45 80.557 18.6172 106.606 -2789.8 ENERGY: 929 181.1858 571.8164 1700.0962 18.9714 -250540.9863 23537.6742 59.0675 0.0000 0.0000 -224472.1747 0.0000 -224472.1747 -224472.1747 0.0000 18243.1500 -2668.0181 609237.9502 18243.1500 -2668.0181 LINE MINIMIZER BRACKET: DX 0.000649144 0.000588925 DU -41.5626 34.2045 DUDX -128071 -136.218 116246 PRESSURE: 930 18185.4 12.0978 11.4134 18.4257 18196.4 46.6562 42.072 40.0956 18348.4 GPRESSURE: 930 -2448.13 -69.8432 13.0589 -78.7541 -2765.68 80.8014 20.2958 106.37 -2789.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 183.1950 571.6579 1700.0738 18.8347 -250541.5704 23536.8445 59.0636 0.0000 0.0000 -224471.9009 0.0000 -224471.9009 -224471.9009 0.0000 18243.3990 -2667.9301 609237.9502 18243.3990 -2667.9301 LINE MINIMIZER BRACKET: DX 0.000649144 5.88925e-05 DU -41.5626 0.273756 DUDX -128071 -136.218 11489.8 PRESSURE: 931 18184.8 13.1333 10.2244 19.4497 18196.8 46.4336 40.894 39.9042 18348 GPRESSURE: 931 -2448.73 -68.6116 11.6385 -78.0231 -2765.45 80.5833 18.7871 106.584 -2789.82 ENERGY: 931 181.3640 571.7943 1700.0935 18.9569 -250541.0235 23537.5974 59.0671 0.0000 0.0000 -224472.1503 0.0000 -224472.1503 -224472.1503 0.0000 18243.1848 -2667.9982 609237.9502 18243.1848 -2667.9982 LINE MINIMIZER BRACKET: DX 0.000649144 5.88925e-06 DU -41.5626 0.0243928 DUDX -128071 -136.218 1026.3 PRESSURE: 932 18184.7 13.2388 10.105 19.5526 18196.8 46.4126 40.7763 39.8851 18348 GPRESSURE: 932 -2448.8 -68.4855 11.4962 -77.9477 -2765.45 80.5625 18.6368 106.606 -2789.81 ENERGY: 932 181.2034 571.8141 1700.0959 18.9699 -250540.9994 23537.6646 59.0675 0.0000 0.0000 -224472.1838 0.0000 -224472.1838 -224472.1838 0.0000 18243.1506 -2668.0195 609237.9502 18243.1506 -2668.0195 LINE MINIMIZER BRACKET: DX 5.88925e-07 5.30033e-06 DU -0.00908121 0.0334741 DUDX -136.218 -20.0817 1026.3 LINE MINIMIZER REDUCING GRADIENT FROM 71959.8 TO 71.9598 PRESSURE: 933 18179.2 14.1606 -1.6353 20.8804 18194.1 52.4701 29.0452 44.8551 18328.5 GPRESSURE: 933 -2466.31 -65.5267 -4.333 -72.625 -2770.47 84.0239 2.09402 104.244 -2834.3 ENERGY: 933 195.2399 576.7074 1702.2256 22.0991 -250573.0353 23507.1804 58.9988 0.0000 0.0000 -224510.5839 0.0000 -224510.5839 -224510.5839 0.0000 18233.9186 -2690.3609 609237.9502 18233.9186 -2690.3609 PRESSURE: 934 18161.8 10.8547 -18.9007 17.9785 18179.6 54.3792 11.7958 45.6825 18302.4 GPRESSURE: 934 -2497.5 -67.1149 -25.2695 -72.8642 -2790.86 82.5388 -18.7139 97.1988 -2889.01 ENERGY: 934 297.4446 644.1180 1709.2063 41.0824 -250599.5209 23484.5069 59.2376 0.0000 0.0000 -224363.9252 0.0000 -224363.9252 -224363.9252 0.0000 18214.6048 -2725.7929 609237.9502 18214.6048 -2725.7929 LINE MINIMIZER BRACKET: DX 0.00182887 0.00182887 DU -38.4001 146.659 DUDX -71959.8 29559.8 128017 PRESSURE: 935 18182.1 14.2365 2.41147 20.8379 18196.1 51.1476 33.09 43.8544 18334.9 GPRESSURE: 935 -2459.65 -66.0601 0.807923 -73.7792 -2767.31 83.4896 7.35802 105.43 -2820.03 ENERGY: 935 181.9208 568.8699 1700.8412 19.6478 -250564.1451 23515.2939 58.9874 0.0000 0.0000 -224518.5841 0.0000 -224518.5841 -224518.5841 0.0000 18237.6828 -2682.3302 609237.9502 18237.6828 -2682.3302 LINE MINIMIZER BRACKET: DX 0.00129421 0.000534662 DU -46.4003 8.00017 DUDX -71959.8 -91.0512 29559.8 PRESSURE: 936 18181.9 14.2301 2.03484 20.8426 18195.9 51.2873 32.7134 43.9628 18334.2 GPRESSURE: 936 -2460.26 -66.0094 0.317577 -73.6641 -2767.57 83.5493 6.85273 105.32 -2821.41 ENERGY: 936 182.9105 569.3997 1700.9565 19.8330 -250565.0889 23514.4508 58.9874 0.0000 0.0000 -224518.5510 0.0000 -224518.5510 -224518.5510 0.0000 18237.3385 -2683.0812 609237.9502 18237.3385 -2683.0812 LINE MINIMIZER BRACKET: DX 0.00129421 5.34662e-05 DU -46.4003 0.0331146 DUDX -71959.8 -91.0512 2865.86 PRESSURE: 937 18182.1 14.2337 2.37581 20.835 18196.1 51.1603 33.0542 43.8645 18334.8 GPRESSURE: 937 -2459.72 -66.0586 0.758409 -73.7714 -2767.35 83.4922 7.31239 105.418 -2820.17 ENERGY: 937 182.0164 568.9205 1700.8525 19.6658 -250564.2665 23515.2044 58.9874 0.0000 0.0000 -224518.6197 0.0000 -224518.6197 -224518.6197 0.0000 18237.6409 -2682.4134 609237.9502 18237.6409 -2682.4134 LINE MINIMIZER BRACKET: DX 5.34662e-06 4.81195e-05 DU -0.0355808 0.0686954 DUDX -91.0512 204.667 2865.86 PRESSURE: 938 18182.1 14.2297 2.37344 20.8329 18196.1 51.1618 33.0517 43.8649 18334.8 GPRESSURE: 938 -2459.72 -66.0634 0.756773 -73.7744 -2767.35 83.4947 7.30858 105.421 -2820.16 ENERGY: 938 182.0068 568.9154 1700.8513 19.6640 -250564.2822 23515.2117 58.9874 0.0000 0.0000 -224518.6456 0.0000 -224518.6456 -224518.6456 0.0000 18237.6399 -2682.4100 609237.9502 18237.6399 -2682.4100 LINE MINIMIZER BRACKET: DX 4.81195e-06 5.34662e-07 DU -0.0615591 0.0259783 DUDX -91.0512 175.12 204.667 PRESSURE: 939 18182.1 14.2305 2.37583 20.8334 18196.1 51.1619 33.0541 43.8661 18334.8 GPRESSURE: 939 -2459.71 -66.0629 0.760121 -73.7738 -2767.34 83.496 7.31218 105.424 -2820.15 ENERGY: 939 181.9982 568.9109 1700.8503 19.6623 -250564.2782 23515.2221 58.9874 0.0000 0.0000 -224518.6471 0.0000 -224518.6471 -224518.6471 0.0000 18237.6432 -2682.4025 609237.9502 18237.6432 -2682.4025 LINE MINIMIZER BRACKET: DX 4.33076e-06 4.81195e-07 DU -0.0629912 0.00143217 DUDX -91.0512 148.54 175.12 PRESSURE: 940 18182.1 14.2301 2.37762 20.8328 18196.1 51.1592 33.0554 43.8626 18334.8 GPRESSURE: 940 -2460.81 -66.3336 0.78805 -73.9968 -2769.98 82.3051 7.75564 104.041 -2819.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 181.9904 568.9067 1700.8494 19.6609 -250564.2573 23515.2257 58.9874 0.0000 0.0000 -224518.6368 0.0000 -224518.6368 -224518.6368 0.0000 18237.6469 -2683.5290 609237.9502 18237.6469 -2683.5290 LINE MINIMIZER BRACKET: DX 4.33076e-07 4.81195e-07 DU -0.0102371 0.00143217 DUDX 124.584 148.54 175.12 PRESSURE: 941 18182.1 14.2305 2.37591 20.8335 18196.1 51.1616 33.0537 43.8659 18334.8 GPRESSURE: 941 -2460.82 -66.3331 0.783505 -73.9946 -2769.98 82.306 7.75347 104.04 -2819.81 ENERGY: 941 181.9982 568.9109 1700.8503 19.6623 -250564.2791 23515.2219 58.9874 0.0000 0.0000 -224518.6483 0.0000 -224518.6483 -224518.6483 0.0000 18237.6434 -2683.5357 609237.9502 18237.6434 -2683.5357 LINE MINIMIZER REDUCING GRADIENT FROM 76501 TO 76.501 PRESSURE: 942 18166.1 21.0617 8.42031 28.1137 18188.4 67.7177 39.3763 59.6835 18346.6 GPRESSURE: 942 -2487.4 -54.8663 11.445 -64.1593 -2791.29 100.436 9.57403 120.98 -2817.71 ENERGY: 942 190.9887 583.2196 1701.5346 21.8117 -250614.1904 23476.0755 58.9717 0.0000 0.0000 -224581.5885 0.0000 -224581.5885 -224581.5885 0.0000 18233.7016 -2698.8002 609237.9502 18233.7016 -2698.8002 PRESSURE: 943 18143.6 26.2847 15.6342 33.7846 18179.6 81.8487 46.8787 73.0831 18359.6 GPRESSURE: 943 -2521.22 -45.2742 22.4425 -57.1534 -2811.17 117.73 12.5426 137.373 -2816.46 ENERGY: 943 277.2986 651.8675 1706.2391 27.1249 -250649.5606 23452.9946 59.1803 0.0000 0.0000 -224474.8556 0.0000 -224474.8556 -224474.8556 0.0000 18227.5783 -2716.2823 609237.9502 18227.5783 -2716.2823 LINE MINIMIZER BRACKET: DX 0.00194831 0.00194831 DU -62.9403 106.733 DUDX -76501 10795.1 94188.1 PRESSURE: 944 18168.6 20.3544 7.60087 27.3485 18189.3 65.7465 38.5219 57.8086 18345.1 GPRESSURE: 944 -2483.57 -56.2198 10.0272 -65.2989 -2788.56 98.1655 9.25288 118.861 -2817.83 ENERGY: 944 185.5337 578.0637 1701.2285 21.3712 -250608.7054 23480.0727 58.9614 0.0000 0.0000 -224583.4743 0.0000 -224583.4743 -224583.4743 0.0000 18234.3015 -2696.6539 609237.9502 18234.3015 -2696.6539 LINE MINIMIZER BRACKET: DX 0.00170432 0.000243993 DU -64.826 1.88576 DUDX -76501 -228.264 10795.1 PRESSURE: 945 18168.3 20.4333 7.68883 27.4328 18189.2 65.9507 38.6124 58.005 18345.2 GPRESSURE: 945 -2483.93 -56.0837 10.1722 -65.1847 -2788.83 98.3995 9.28436 119.078 -2817.81 ENERGY: 945 186.0199 578.5007 1701.2551 21.4129 -250609.2715 23479.6628 58.9622 0.0000 0.0000 -224583.4579 0.0000 -224583.4579 -224583.4579 0.0000 18234.2418 -2696.8579 609237.9502 18234.2418 -2696.8579 LINE MINIMIZER BRACKET: DX 0.00170432 2.43993e-05 DU -64.826 0.0163938 DUDX -76501 -228.264 851.024 PRESSURE: 946 18168.5 20.3633 7.61472 27.3576 18189.3 65.7755 38.5353 57.8371 18345.1 GPRESSURE: 946 -2483.6 -56.2026 10.0507 -65.2856 -2788.59 98.1981 9.25759 118.891 -2817.81 ENERGY: 946 185.5946 578.1186 1701.2318 21.3764 -250608.7276 23480.0244 58.9615 0.0000 0.0000 -224583.4203 0.0000 -224583.4203 -224583.4203 0.0000 18234.3057 -2696.6675 609237.9502 18234.3057 -2696.6675 LINE MINIMIZER BRACKET: DX 0.00170432 3.09361e-06 DU -64.826 0.0540442 DUDX -76501 -228.264 -91.2958 PRESSURE: 947 18168.6 20.3544 7.6011 27.3485 18189.3 65.7467 38.522 57.8089 18345.1 GPRESSURE: 947 -2483.57 -56.2198 10.0274 -65.2989 -2788.56 98.1657 9.253 118.861 -2817.83 ENERGY: 947 185.5337 578.0637 1701.2285 21.3712 -250608.7054 23480.0727 58.9614 0.0000 0.0000 -224583.4744 0.0000 -224583.4744 -224583.4744 0.0000 18234.3015 -2696.6539 609237.9502 18234.3015 -2696.6539 LINE MINIMIZER REDUCING GRADIENT FROM 106098 TO 106.098 PRESSURE: 948 18152.6 28.8048 17.2251 36.0254 18140.8 46.8046 48.2212 38.6264 18310.9 GPRESSURE: 948 -2500.95 -51.3716 21.7189 -50.759 -2850.33 75.8896 18.8569 92.9274 -2857.18 ENERGY: 948 195.3301 589.8424 1701.0888 21.1298 -250661.7670 23450.1403 58.8325 0.0000 0.0000 -224645.4031 0.0000 -224645.4031 -224645.4031 0.0000 18201.4240 -2736.1549 609237.9502 18201.4240 -2736.1549 PRESSURE: 949 18134.8 37.4794 26.3665 44.9254 18087.6 24.159 57.4413 15.7387 18277.1 GPRESSURE: 949 -2519.72 -45.8507 33.0802 -35.5681 -2915.11 50.581 27.6209 63.8291 -2896.4 ENERGY: 949 311.0777 646.3570 1704.7324 26.1355 -250694.8986 23440.7974 58.8767 0.0000 0.0000 -224506.9219 0.0000 -224506.9219 -224506.9219 0.0000 18166.4931 -2777.0771 609237.9502 18166.4931 -2777.0771 LINE MINIMIZER BRACKET: DX 0.00152376 0.00152376 DU -61.9288 138.481 DUDX -106098 24539 156092 PRESSURE: 950 18155.7 27.2191 15.4584 34.3973 18150.2 50.651 46.4399 42.5183 18317.3 GPRESSURE: 950 -2497.54 -52.3162 19.5318 -53.5417 -2838.48 80.3071 17.1054 98.04 -2849.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 185.3748 584.1602 1700.8073 20.8079 -250653.3216 23454.1791 58.8435 0.0000 0.0000 -224649.1486 0.0000 -224649.1486 -224649.1486 0.0000 18207.7549 -2728.6115 609237.9502 18207.7549 -2728.6115 LINE MINIMIZER BRACKET: DX 0.00123693 0.000286828 DU -65.6743 3.74548 DUDX -106098 -201.597 24539 PRESSURE: 951 18155.4 27.3731 15.6291 34.5552 18149.3 50.2746 46.6121 42.1364 18316.6 GPRESSURE: 951 -2497.89 -52.2248 19.7421 -53.2711 -2839.66 79.8728 17.2777 97.5318 -2850.57 ENERGY: 951 186.2006 584.6483 1700.8272 20.8319 -250654.2538 23453.7355 58.8421 0.0000 0.0000 -224649.1682 0.0000 -224649.1682 -224649.1682 0.0000 18207.1148 -2729.3734 609237.9502 18207.1148 -2729.3734 LINE MINIMIZER BRACKET: DX 2.86828e-05 0.000258145 DU -0.0195924 3.76508 DUDX -201.597 2265.34 24539 PRESSURE: 952 18155.6 27.3184 15.5658 34.4995 18149.7 50.4218 46.5474 42.2843 18316.9 GPRESSURE: 952 -2497.74 -52.2565 19.6651 -53.369 -2839.19 80.0416 17.2138 97.7266 -2850.28 ENERGY: 952 185.8789 584.4589 1700.8194 20.8225 -250653.8348 23453.9091 58.8427 0.0000 0.0000 -224649.1034 0.0000 -224649.1034 -224649.1034 0.0000 18207.3713 -2729.0701 609237.9502 18207.3713 -2729.0701 LINE MINIMIZER BRACKET: DX 1.10189e-05 0.000258145 DU -0.064846 3.76508 DUDX 1317.45 2265.34 24539 PRESSURE: 953 18155.4 27.3732 15.6288 34.5551 18149.3 50.2746 46.6122 42.1365 18316.6 GPRESSURE: 953 -2497.89 -52.2247 19.7418 -53.2711 -2839.66 79.8728 17.2778 97.5318 -2850.57 ENERGY: 953 186.2006 584.6483 1700.8272 20.8319 -250654.2536 23453.7355 58.8421 0.0000 0.0000 -224649.1681 0.0000 -224649.1681 -224649.1681 0.0000 18207.1148 -2729.3734 609237.9502 18207.1148 -2729.3734 LINE MINIMIZER REDUCING GRADIENT FROM 116751 TO 116.751 PRESSURE: 954 18119.6 32.9662 13.0332 40.1476 18156.1 44.9216 43.5483 36.6617 18283.7 GPRESSURE: 954 -2545.94 -47.8715 12.6927 -50.2918 -2829.88 77.1223 4.17387 90.7215 -2877.56 ENERGY: 954 195.4947 586.1748 1702.6956 20.5568 -250707.4244 23431.5647 58.6198 0.0000 0.0000 -224712.3179 0.0000 -224712.3179 -224712.3179 0.0000 18186.4768 -2751.1276 609237.9502 18186.4768 -2751.1276 PRESSURE: 955 18075.2 35.836 6.68737 43.0159 18162.8 38.1083 36.7337 29.7319 18256 GPRESSURE: 955 -2602.38 -45.728 2.9182 -48.9428 -2822.08 72.3651 -12.6054 81.3174 -2898.38 ENERGY: 955 325.3695 644.4418 1709.4131 27.5380 -250733.2929 23437.3872 58.6945 0.0000 0.0000 -224530.4489 0.0000 -224530.4489 -224530.4489 0.0000 18164.6502 -2774.2777 609237.9502 18164.6502 -2774.2777 LINE MINIMIZER BRACKET: DX 0.00160468 0.00160468 DU -63.1498 181.869 DUDX -116751 37402 189289 PRESSURE: 956 18129.2 31.8173 14.0466 39.0004 18154.4 46.3472 44.6759 38.1145 18291.2 GPRESSURE: 956 -2533.42 -48.7067 14.7425 -50.771 -2832.19 78.0161 7.84617 92.6186 -2871.65 ENERGY: 956 182.2341 580.4277 1701.6673 19.8717 -250697.0352 23434.3476 58.6464 0.0000 0.0000 -224719.8403 0.0000 -224719.8403 -224719.8403 0.0000 18191.6123 -2745.7534 609237.9502 18191.6123 -2745.7534 LINE MINIMIZER BRACKET: DX 0.00121371 0.000390969 DU -70.6723 7.52245 DUDX -116751 -243.468 37402 PRESSURE: 957 18128.2 31.9478 13.9564 39.1291 18154.6 46.2142 44.572 37.978 18290.5 GPRESSURE: 957 -2534.64 -48.6046 14.5411 -50.7041 -2831.96 77.9413 7.49552 92.4424 -2872.26 ENERGY: 957 183.2372 580.8392 1701.7516 19.9196 -250698.1291 23433.9914 58.6430 0.0000 0.0000 -224719.7472 0.0000 -224719.7472 -224719.7472 0.0000 18191.1057 -2746.2861 609237.9502 18191.1057 -2746.2861 LINE MINIMIZER BRACKET: DX 0.00121371 3.90969e-05 DU -70.6723 0.0931025 DUDX -116751 -243.468 3504.07 PRESSURE: 958 18129.1 31.834 14.0292 39.016 18154.5 46.3416 44.6557 38.1088 18291.2 GPRESSURE: 958 -2533.54 -48.692 14.7133 -50.7623 -2832.16 78.0197 7.80121 92.608 -2871.71 ENERGY: 958 182.3312 580.4673 1701.6755 19.8762 -250697.1458 23434.3148 58.6461 0.0000 0.0000 -224719.8346 0.0000 -224719.8346 -224719.8346 0.0000 18191.5622 -2745.8058 609237.9502 18191.5622 -2745.8058 LINE MINIMIZER BRACKET: DX 0.00121371 3.90969e-06 DU -70.6723 0.00571242 DUDX -116751 -243.468 131.223 PRESSURE: 959 18129.2 31.8212 14.0509 39.0044 18154.4 46.3421 44.6782 38.1102 18291.2 GPRESSURE: 959 -2533.42 -48.7012 14.7446 -50.7661 -2832.19 78.0113 7.84594 92.6132 -2871.66 ENERGY: 959 182.2438 580.4317 1701.6681 19.8721 -250697.0406 23434.3455 58.6464 0.0000 0.0000 -224719.8331 0.0000 -224719.8331 -224719.8331 0.0000 18191.6073 -2745.7582 609237.9502 18191.6073 -2745.7582 LINE MINIMIZER BRACKET: DX 0.00121371 3.90969e-07 DU -70.6723 0.00725148 DUDX -116751 -243.468 -205.974 PRESSURE: 960 18129.2 31.8169 14.0471 39.0005 18154.4 46.3474 44.6752 38.1132 18291.2 GPRESSURE: 960 -2532.29 -49.4478 11.6856 -50.841 -2831 79.3254 5.59073 94.6135 -2872.81 TIMING: 960 CPU: 3.18159, 0.0031329/step Wall: 3.18159, 0.0031329/step, 0.000905061 hours remaining, 211.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 182.2341 580.4277 1701.6672 19.8717 -250697.0375 23434.3476 58.6464 0.0000 0.0000 -224719.8427 0.0000 -224719.8427 -224719.8427 0.0000 18191.6129 -2745.3685 609237.9502 18191.6129 -2745.3685 LINE MINIMIZER REDUCING GRADIENT FROM 89372.6 TO 89.3726 PRESSURE: 961 18112.7 10.1189 20.0069 17.114 18100.8 63.2899 50.0904 55.2285 18261 GPRESSURE: 961 -2554.46 -74.5324 21.0652 -85.9684 -2894.62 111.814 18.81 112.501 -2897.93 ENERGY: 961 243.7270 597.3497 1701.5023 20.1884 -250751.3862 23415.8984 58.5238 0.0000 0.0000 -224714.1967 0.0000 -224714.1967 -224714.1967 0.0000 18158.1596 -2782.3379 609237.9502 18158.1596 -2782.3379 LINE MINIMIZER BRACKET: DX 0 0.00229359 DU 0 5.64594 DUDX -89372.6 -89372.6 94146.3 PRESSURE: 962 18124.4 21.7523 16.8456 28.8446 18128.9 54.7675 47.2083 46.6148 18277.6 GPRESSURE: 962 -2539.73 -61.2555 15.8927 -67.4725 -2860.83 95.3508 11.7245 103.551 -2883.37 ENERGY: 962 181.7813 574.9141 1701.0993 19.2823 -250726.8582 23421.5830 58.5275 0.0000 0.0000 -224769.6706 0.0000 -224769.6706 -224769.6706 0.0000 18176.9458 -2761.3089 609237.9502 18176.9458 -2761.3089 LINE MINIMIZER BRACKET: DX 0.00111605 0.00117753 DU -49.8279 55.4739 DUDX -89372.6 57.7864 94146.3 LINE MINIMIZER REDUCING GRADIENT FROM 79786.9 TO 79.7869 PRESSURE: 963 18122 22.9994 18.4483 30.1771 18133.6 44.9216 48.5608 37.1689 18258.7 GPRESSURE: 963 -2547.27 -65.0337 15.9136 -69.2338 -2854.83 92.0555 19.7933 93.1758 -2914.25 ENERGY: 963 192.9519 572.4215 1701.4055 19.1861 -250776.1228 23405.0640 58.3810 0.0000 0.0000 -224826.7129 0.0000 -224826.7129 -224826.7129 0.0000 18171.4368 -2772.1151 609237.9502 18171.4368 -2772.1151 PRESSURE: 964 18114.2 24.501 17.3592 31.7689 18133.4 35.4772 47.2142 28.1212 18239.1 GPRESSURE: 964 -2559.73 -68.0907 13.7586 -69.9946 -2854 87.7185 25.5086 81.811 -2946.85 ENERGY: 964 271.7612 615.3903 1705.2938 23.9394 -250815.0976 23400.3851 58.4442 0.0000 0.0000 -224739.8836 0.0000 -224739.8836 -224739.8836 0.0000 18162.2271 -2786.8568 609237.9502 18162.2271 -2786.8568 LINE MINIMIZER BRACKET: DX 0.00162448 0.00162448 DU -57.0423 86.8293 DUDX -79786.9 9320.3 96900.8 PRESSURE: 965 18122.5 22.8177 18.3847 29.9875 18133.4 45.951 48.5214 38.157 18260.7 GPRESSURE: 965 -2546.26 -64.66 16.0183 -69.0588 -2855.22 92.4287 19.0118 94.31 -2910.91 ENERGY: 965 188.5833 570.4796 1701.1902 18.9741 -250771.4169 23406.2276 58.3864 0.0000 0.0000 -224827.5757 0.0000 -224827.5757 -224827.5757 0.0000 18172.1817 -2770.7964 609237.9502 18172.1817 -2770.7964 LINE MINIMIZER BRACKET: DX 0.00145411 0.000170371 DU -57.9051 0.862805 DUDX -79786.9 -62.6678 9320.3 LINE MINIMIZER REDUCING GRADIENT FROM 87830.3 TO 87.8303 PRESSURE: 966 18114.1 24.4769 13.4891 32.1198 18126.5 44.097 43.3164 36.7496 18266.1 GPRESSURE: 966 -2563.07 -63.0318 3.32434 -69.9541 -2866.29 90.8724 5.44266 96.0526 -2922.1 ENERGY: 966 199.9934 580.6004 1702.0346 20.5462 -250824.9235 23388.7393 58.2800 0.0000 0.0000 -224874.7295 0.0000 -224874.7295 -224874.7295 0.0000 18168.8859 -2783.8233 609237.9502 18168.8859 -2783.8233 PRESSURE: 967 18102 24.2551 6.94575 32.3746 18113.6 37.6359 36.4676 30.7348 18267 GPRESSURE: 967 -2582.64 -63.3167 -10.7041 -72.3795 -2883.29 84.4851 -10.0033 93.2574 -2939.18 ENERGY: 967 327.0475 645.9149 1705.9766 26.0686 -250862.3484 23388.8347 58.4119 0.0000 0.0000 -224710.0941 0.0000 -224710.0941 -224710.0941 0.0000 18160.8770 -2801.7032 609237.9502 18160.8770 -2801.7032 LINE MINIMIZER BRACKET: DX 0.0017528 0.0017528 DU -47.1538 164.635 DUDX -87830.3 33838 153485 PRESSURE: 968 18116.8 24.1993 15.0024 31.7122 18129 45.0829 44.9175 37.6116 18265 GPRESSURE: 968 -2558.13 -63.2534 7.0064 -69.5848 -2862.72 91.7642 9.38002 95.9653 -2918.34 ENERGY: 968 185.1870 572.0731 1701.4570 19.7160 -250811.6024 23391.8044 58.2857 0.0000 0.0000 -224883.0793 0.0000 -224883.0793 -224883.0793 0.0000 18170.2581 -2779.7320 609237.9502 18170.2581 -2779.7320 LINE MINIMIZER BRACKET: DX 0.00126456 0.000488238 DU -55.5036 8.34982 DUDX -87830.3 -100.736 33838 PRESSURE: 969 18116.5 24.237 14.8546 31.7629 18128.8 45.0097 44.7603 37.5483 18265.1 GPRESSURE: 969 -2558.62 -63.2171 6.64148 -69.6133 -2863.04 91.6937 8.98826 95.99 -2918.68 ENERGY: 969 186.2617 572.7171 1701.5023 19.7852 -250812.9331 23391.4443 58.2843 0.0000 0.0000 -224882.9381 0.0000 -224882.9381 -224882.9381 0.0000 18170.1510 -2780.1103 609237.9502 18170.1510 -2780.1103 LINE MINIMIZER BRACKET: DX 0.00126456 4.88238e-05 DU -55.5036 0.141186 DUDX -87830.3 -100.736 3280.19 PRESSURE: 970 18116.8 24.2062 14.9934 31.7208 18128.9 45.0816 44.9079 37.6104 18265 GPRESSURE: 970 -2558.19 -63.2446 6.97658 -69.5831 -2862.76 91.7629 9.349 95.9735 -2918.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 185.2905 572.1355 1701.4614 19.7228 -250811.7467 23391.7606 58.2856 0.0000 0.0000 -224883.0905 0.0000 -224883.0905 -224883.0905 0.0000 18170.2425 -2779.7755 609237.9502 18170.2425 -2779.7755 LINE MINIMIZER BRACKET: DX 4.88238e-06 4.39414e-05 DU -0.0111521 0.152338 DUDX -100.736 237.254 3280.19 PRESSURE: 971 18116.8 24.2043 14.9947 31.7187 18129 45.0799 44.9088 37.6091 18265 GPRESSURE: 971 -2558.18 -63.2477 6.9798 -69.5851 -2862.75 91.7612 9.34987 95.9702 -2918.36 ENERGY: 971 185.2801 572.1292 1701.4609 19.7221 -250811.6821 23391.7700 58.2856 0.0000 0.0000 -224883.0342 0.0000 -224883.0342 -224883.0342 0.0000 18170.2545 -2779.7605 609237.9502 18170.2545 -2779.7605 LINE MINIMIZER BRACKET: DX 4.88238e-07 4.39414e-05 DU -0.0562361 0.152338 DUDX 203.57 237.254 3280.19 PRESSURE: 972 18116.8 24.2061 14.9937 31.7208 18128.9 45.0814 44.9079 37.6101 18265 GPRESSURE: 972 -2558.19 -63.2446 6.97679 -69.5831 -2862.76 91.7627 9.34904 95.9732 -2918.37 ENERGY: 972 185.2905 572.1355 1701.4614 19.7228 -250811.7485 23391.7604 58.2856 0.0000 0.0000 -224883.0924 0.0000 -224883.0924 -224883.0924 0.0000 18170.2423 -2779.7757 609237.9502 18170.2423 -2779.7757 LINE MINIMIZER REDUCING GRADIENT FROM 96495.2 TO 96.4952 PRESSURE: 973 18096.7 39.3088 15.5434 47.4108 18110.2 31.542 45.3065 24.094 18261.2 GPRESSURE: 973 -2584.14 -43.0079 7.30066 -54.5624 -2889.64 70.6869 6.3755 75.9388 -2935.05 ENERGY: 973 197.8669 595.6938 1700.7948 20.3267 -250869.4264 23383.3522 58.1746 0.0000 0.0000 -224913.2174 0.0000 -224913.2174 -224913.2174 0.0000 18156.0201 -2802.9415 609237.9502 18156.0201 -2802.9415 PRESSURE: 974 18069.2 55.122 11.2389 63.8142 18085.4 14.5467 40.8495 7.12507 18253.1 GPRESSURE: 974 -2617.84 -22.8692 3.14757 -38.9809 -2922.83 46.1025 -0.721202 52.8058 -2959.98 ENERGY: 974 348.5269 691.9553 1702.6439 25.4741 -250907.3451 23396.3992 58.4006 0.0000 0.0000 -224683.9452 0.0000 -224683.9452 -224683.9452 0.0000 18135.9234 -2833.5501 609237.9502 18135.9234 -2833.5501 LINE MINIMIZER BRACKET: DX 0.00167067 0.00167067 DU -30.125 229.272 DUDX -96495.2 59804.4 212668 PRESSURE: 975 18105.3 33.469 15.9672 41.3455 18118 37.1672 45.7896 29.7101 18263.2 GPRESSURE: 975 -2573.31 -50.8448 7.63207 -60.5185 -2878.53 79.1987 8.04532 83.9968 -2927.61 ENERGY: 975 176.6049 577.6668 1700.7396 19.5878 -250849.5726 23384.0397 58.1774 0.0000 0.0000 -224932.7563 0.0000 -224932.7563 -224932.7563 0.0000 18162.1682 -2793.1530 609237.9502 18162.1682 -2793.1530 LINE MINIMIZER BRACKET: DX 0.00102885 0.000641819 DU -49.6639 19.5389 DUDX -96495.2 -252.818 59804.4 PRESSURE: 976 18104.5 34.0477 15.9746 41.9473 18117.3 36.6404 45.7903 29.1843 18263 GPRESSURE: 976 -2574.35 -50.0694 7.63459 -59.9321 -2879.6 78.3807 7.92289 83.2237 -2928.3 ENERGY: 976 177.8057 578.9458 1700.7268 19.6324 -250851.7047 23383.8293 58.1749 0.0000 0.0000 -224932.5898 0.0000 -224932.5898 -224932.5898 0.0000 18161.5880 -2794.0839 609237.9502 18161.5880 -2794.0839 LINE MINIMIZER BRACKET: DX 0.00102885 6.41819e-05 DU -49.6639 0.166475 DUDX -96495.2 -252.818 5743.03 PRESSURE: 977 18105.2 33.5218 15.9783 41.3998 18117.9 37.1199 45.7989 29.6639 18263.2 GPRESSURE: 977 -2573.42 -50.7685 7.64247 -60.4624 -2878.64 79.1173 8.04101 83.9242 -2927.69 ENERGY: 977 176.7158 577.7897 1700.7381 19.5920 -250849.7954 23384.0163 58.1771 0.0000 0.0000 -224932.7663 0.0000 -224932.7663 -224932.7663 0.0000 18162.1072 -2793.2478 609237.9502 18162.1072 -2793.2478 LINE MINIMIZER BRACKET: DX 6.41819e-06 5.77637e-05 DU -0.0100252 0.1765 DUDX -252.818 347.13 5743.03 PRESSURE: 978 18105.2 33.5149 15.9773 41.393 18117.9 37.1203 45.7991 29.6619 18263.2 GPRESSURE: 978 -2573.4 -50.7773 7.64054 -60.4688 -2878.63 79.1212 8.04461 83.9248 -2927.69 ENERGY: 978 176.7046 577.7774 1700.7383 19.5916 -250849.7774 23384.0215 58.1771 0.0000 0.0000 -224932.7670 0.0000 -224932.7670 -224932.7670 0.0000 18162.1127 -2793.2392 609237.9502 18162.1127 -2793.2392 LINE MINIMIZER BRACKET: DX 5.77637e-06 6.41819e-07 DU -0.0107021 0.000676908 DUDX -252.818 286.887 347.13 PRESSURE: 979 18105.2 33.5076 15.971 41.3854 18117.9 37.133 45.7938 29.6775 18263.2 GPRESSURE: 979 -2573.39 -50.7857 7.63397 -60.477 -2878.63 79.1401 8.03984 83.9466 -2927.68 ENERGY: 979 176.6946 577.7663 1700.7384 19.5912 -250849.7836 23384.0230 58.1771 0.0000 0.0000 -224932.7930 0.0000 -224932.7930 -224932.7930 0.0000 18162.1140 -2793.2360 609237.9502 18162.1140 -2793.2360 LINE MINIMIZER BRACKET: DX 5.19873e-06 5.77637e-07 DU -0.0366987 0.0259966 DUDX -252.818 232.868 286.887 PRESSURE: 980 18105.2 33.5068 15.9691 41.3856 18118 37.1393 45.7914 29.6825 18263.2 GPRESSURE: 980 -2568.38 -44.9643 8.71144 -57.3155 -2872.79 77.4887 10.3686 81.441 -2923.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 176.6855 577.7563 1700.7385 19.5908 -250849.7550 23384.0242 58.1772 0.0000 0.0000 -224932.7825 0.0000 -224932.7825 -224932.7825 0.0000 18162.1183 -2788.2410 609237.9502 18162.1183 -2788.2410 LINE MINIMIZER BRACKET: DX 5.19873e-07 5.77637e-07 DU -0.0105483 0.0259966 DUDX 184.247 232.868 286.887 PRESSURE: 981 18105.2 33.5075 15.972 41.3855 18117.9 37.1325 45.794 29.6769 18263.2 GPRESSURE: 981 -2568.38 -44.9616 8.71557 -57.3164 -2872.81 77.4791 10.3711 81.4339 -2923.55 ENERGY: 981 176.6946 577.7663 1700.7384 19.5912 -250849.7762 23384.0232 58.1771 0.0000 0.0000 -224932.7854 0.0000 -224932.7854 -224932.7854 0.0000 18162.1142 -2788.2480 609237.9502 18162.1142 -2788.2480 LINE MINIMIZER REDUCING GRADIENT FROM 63172.2 TO 63.1722 PRESSURE: 982 18134.1 35.4213 10.8054 44.1033 18127 58.7543 40.5522 50.8646 18259.9 GPRESSURE: 982 -2537.56 -39.006 5.08307 -55.3488 -2861.61 103.357 1.58624 103.375 -2930.77 ENERGY: 982 199.7397 583.1007 1698.6707 20.7680 -250900.8356 23375.6571 57.8965 0.0000 0.0000 -224965.0029 0.0000 -224965.0029 -224965.0029 0.0000 18173.6375 -2776.6495 609237.9502 18173.6375 -2776.6495 PRESSURE: 983 18156.5 34.2774 -0.700042 43.763 18126.8 79.3547 28.9705 71.0338 18253.7 GPRESSURE: 983 -2511.76 -36.6329 -3.67674 -56.3039 -2861.52 128.596 -12.1754 124.141 -2942.71 ENERGY: 983 327.9095 644.9439 1700.8064 33.7896 -250934.8464 23384.6965 57.8753 0.0000 0.0000 -224784.8252 0.0000 -224784.8252 -224784.8252 0.0000 18178.9869 -2771.9957 609237.9502 18178.9869 -2771.9957 LINE MINIMIZER BRACKET: DX 0.00218434 0.00218434 DU -32.2175 180.178 DUDX -63172.2 33743.8 130961 PRESSURE: 984 18124.8 35.1691 13.3267 43.5714 18124.9 51.3615 43.1004 43.6205 18261.4 GPRESSURE: 984 -2547.66 -40.6587 6.89375 -55.6972 -2864.21 94.4402 5.20401 95.9184 -2927.71 ENERGY: 984 179.8464 574.8076 1698.9189 19.0485 -250884.9529 23376.5982 57.9649 0.0000 0.0000 -224977.7684 0.0000 -224977.7684 -224977.7684 0.0000 18170.3441 -2779.8580 609237.9502 18170.3441 -2779.8580 LINE MINIMIZER BRACKET: DX 0.00142436 0.000759984 DU -44.983 12.7655 DUDX -63172.2 -143.741 33743.8 PRESSURE: 985 18125.7 35.2114 13.1062 43.6416 18125.1 52.1125 42.8786 44.3582 18261.2 GPRESSURE: 985 -2546.62 -40.478 6.73949 -55.6503 -2863.9 95.3376 4.86664 96.6808 -2928 ENERGY: 985 181.2631 575.3214 1698.8717 19.1568 -250886.6758 23376.4017 57.9566 0.0000 0.0000 -224977.7043 0.0000 -224977.7043 -224977.7043 0.0000 18170.6973 -2779.5063 609237.9502 18170.6973 -2779.5063 LINE MINIMIZER BRACKET: DX 0.00142436 7.59984e-05 DU -44.983 0.0641645 DUDX -63172.2 -143.741 3233.05 PRESSURE: 986 18124.9 35.1729 13.299 43.5775 18124.9 51.4431 43.0729 43.7012 18261.4 GPRESSURE: 986 -2547.56 -40.6407 6.87123 -55.6967 -2864.19 94.5336 5.16563 95.999 -2927.74 ENERGY: 986 179.9824 574.8559 1698.9139 19.0587 -250885.1581 23376.5688 57.9640 0.0000 0.0000 -224977.8144 0.0000 -224977.8144 -224977.8144 0.0000 18170.3701 -2779.8318 609237.9502 18170.3701 -2779.8318 LINE MINIMIZER BRACKET: DX 7.59984e-06 6.83985e-05 DU -0.0459863 0.110151 DUDX -143.741 193.881 3233.05 PRESSURE: 987 18124.8 35.1696 13.3037 43.5741 18124.9 51.4287 43.077 43.6891 18261.4 GPRESSURE: 987 -2547.57 -40.6457 6.87416 -55.6982 -2864.19 94.5183 5.17081 95.9869 -2927.74 ENERGY: 987 179.9687 574.8510 1698.9144 19.0577 -250885.1186 23376.5666 57.9641 0.0000 0.0000 -224977.7960 0.0000 -224977.7960 -224977.7960 0.0000 18170.3656 -2779.8351 609237.9502 18170.3656 -2779.8351 LINE MINIMIZER BRACKET: DX 7.59984e-07 6.83985e-05 DU -0.0183586 0.110151 DUDX 160.201 193.881 3233.05 PRESSURE: 988 18124.9 35.1731 13.299 43.5776 18124.9 51.443 43.073 43.7012 18261.4 GPRESSURE: 988 -2547.56 -40.6405 6.87127 -55.6966 -2864.19 94.5335 5.16567 95.999 -2927.74 ENERGY: 988 179.9824 574.8559 1698.9139 19.0587 -250885.1579 23376.5688 57.9640 0.0000 0.0000 -224977.8142 0.0000 -224977.8142 -224977.8142 0.0000 18170.3700 -2779.8319 609237.9502 18170.3700 -2779.8319 LINE MINIMIZER REDUCING GRADIENT FROM 78147.1 TO 78.1471 PRESSURE: 989 18106 14.5368 22.5134 23.8424 18103.7 41.07 52.4201 33.1028 18241.7 GPRESSURE: 989 -2579.11 -63.3356 11.2648 -75.5509 -2900.42 77.8984 11.8345 83.8251 -2952.76 ENERGY: 989 189.3645 583.7424 1697.6834 22.9211 -250937.7839 23372.7057 57.6717 0.0000 0.0000 -225013.6952 0.0000 -225013.6952 -225013.6952 0.0000 18150.4596 -2810.7602 609237.9502 18150.4596 -2810.7602 PRESSURE: 990 18082.4 -8.66534 30.7193 1.53745 18075 30.0009 60.7611 21.8104 18219.4 GPRESSURE: 990 -2613.79 -88.6579 14.702 -97.5422 -2943.66 60.5417 17.7253 71.2878 -2981.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 298.4154 640.5153 1700.3460 34.1227 -250974.1209 23383.7658 57.5926 0.0000 0.0000 -224859.3630 0.0000 -224859.3630 -224859.3630 0.0000 18125.6340 -2846.3255 609237.9502 18125.6340 -2846.3255 LINE MINIMIZER BRACKET: DX 0.00166904 0.00166904 DU -35.881 154.332 DUDX -78147.1 35375.4 149218 PRESSURE: 991 18112.4 21.2872 19.7799 30.3117 18111.1 44.3485 49.6461 36.4523 18248.1 GPRESSURE: 991 -2568.97 -55.9955 10.0215 -69.2647 -2888.28 83.1719 9.84932 87.6434 -2944.54 ENERGY: 991 175.8787 575.7105 1697.6688 20.9523 -250923.1457 23372.3119 57.7398 0.0000 0.0000 -225022.8839 0.0000 -225022.8839 -225022.8839 0.0000 18157.1821 -2800.5954 609237.9502 18157.1821 -2800.5954 LINE MINIMIZER BRACKET: DX 0.00114997 0.000519076 DU -45.0696 9.18864 DUDX -78147.1 -183.763 35375.4 PRESSURE: 992 18111.8 20.6337 20.0566 29.6877 18110.3 44.0195 49.9268 36.1165 18247.4 GPRESSURE: 992 -2569.98 -56.7086 10.1489 -69.8897 -2889.47 82.6445 10.0497 87.2594 -2945.35 ENERGY: 992 176.7947 576.2904 1697.6545 21.1175 -250924.7232 23372.2835 57.7321 0.0000 0.0000 -225022.8505 0.0000 -225022.8505 -225022.8505 0.0000 18156.5212 -2801.5988 609237.9502 18156.5212 -2801.5988 LINE MINIMIZER BRACKET: DX 0.00114997 5.19076e-05 DU -45.0696 0.0333216 DUDX -78147.1 -183.763 3354 PRESSURE: 993 18112.3 21.2187 19.8059 30.2472 18111 44.3175 49.6733 36.4203 18248 GPRESSURE: 993 -2569.09 -56.0678 10.0302 -69.3315 -2888.43 83.1171 9.8653 87.6055 -2944.63 ENERGY: 993 175.9759 575.7727 1697.6670 20.9703 -250923.3532 23372.3047 57.7389 0.0000 0.0000 -225022.9238 0.0000 -225022.9238 -225022.9238 0.0000 18157.1022 -2800.7141 609237.9502 18157.1022 -2800.7141 LINE MINIMIZER BRACKET: DX 5.7761e-06 4.61315e-05 DU -0.0399242 0.0732458 DUDX -183.763 209.916 3354 PRESSURE: 994 18112.4 21.2236 19.8057 30.2514 18111 44.3153 49.6728 36.4189 18248 GPRESSURE: 994 -2569.08 -56.0639 10.0315 -69.3289 -2888.42 83.1165 9.86722 87.6046 -2944.63 ENERGY: 994 175.9661 575.7664 1697.6672 20.9685 -250923.3604 23372.3033 57.7390 0.0000 0.0000 -225022.9499 0.0000 -225022.9499 -225022.9499 0.0000 18157.1035 -2800.7089 609237.9502 18157.1035 -2800.7089 LINE MINIMIZER BRACKET: DX 5.19849e-06 5.7761e-07 DU -0.0660478 0.0261236 DUDX -183.763 170.57 209.916 PRESSURE: 995 18112.4 21.2273 19.8021 30.2546 18111 44.3131 49.67 36.4162 18248 GPRESSURE: 995 -2569.07 -56.0597 10.0302 -69.3227 -2888.4 83.1142 9.86672 87.6041 -2944.61 ENERGY: 995 175.9573 575.7608 1697.6673 20.9669 -250923.3016 23372.3055 57.7391 0.0000 0.0000 -225022.9047 0.0000 -225022.9047 -225022.9047 0.0000 18157.1175 -2800.6910 609237.9502 18157.1175 -2800.6910 LINE MINIMIZER BRACKET: DX 5.19849e-07 5.7761e-07 DU -0.0451766 0.0261236 DUDX 134.903 170.57 209.916 PRESSURE: 996 18112.4 21.2237 19.8055 30.2515 18111 44.3157 49.6729 36.4186 18248 GPRESSURE: 996 -2569.08 -56.0638 10.0313 -69.3288 -2888.42 83.1169 9.86724 87.6043 -2944.63 ENERGY: 996 175.9661 575.7664 1697.6672 20.9685 -250923.3608 23372.3033 57.7390 0.0000 0.0000 -225022.9503 0.0000 -225022.9503 -225022.9503 0.0000 18157.1035 -2800.7090 609237.9502 18157.1035 -2800.7090 LINE MINIMIZER REDUCING GRADIENT FROM 67592.1 TO 67.5921 PRESSURE: 997 18128.8 34.1158 26.5243 44.2165 18119.1 38.8378 56.5824 31.0159 18244.8 GPRESSURE: 997 -2560.23 -34.8023 10.7657 -46.1565 -2890.41 69.1357 15.4136 79.3268 -2943.38 ENERGY: 997 199.0602 579.2187 1699.3863 19.3397 -250974.7379 23367.6515 57.4156 0.0000 0.0000 -225052.6659 0.0000 -225052.6659 -225052.6659 0.0000 18164.2260 -2798.0076 609237.9502 18164.2260 -2798.0076 PRESSURE: 998 18137.2 49.2584 34.3438 60.4347 18120.9 29.7435 64.5969 22.0005 18239.4 GPRESSURE: 998 -2561.04 -11.4978 12.5757 -21.328 -2896.82 53.5296 21.9117 70.3697 -2947.2 ENERGY: 998 322.8911 646.4486 1705.5784 24.4398 -251008.8564 23379.1581 57.3650 0.0000 0.0000 -224872.9753 0.0000 -224872.9753 -224872.9753 0.0000 18165.8550 -2801.6838 609237.9502 18165.8550 -2801.6838 LINE MINIMIZER BRACKET: DX 0.00202312 0.00202312 DU -29.7156 179.691 DUDX -67592.1 37429.2 138360 PRESSURE: 999 18123.9 29.219 24.0917 38.9345 18116.8 41.1913 54.0798 33.3436 18246.2 GPRESSURE: 999 -2562.24 -42.7007 10.4323 -54.8946 -2889.14 74.3394 13.2832 82.3414 -2943.19 ENERGY: 999 179.0718 570.4892 1698.1328 19.0653 -250958.2805 23367.4498 57.5002 0.0000 0.0000 -225066.5714 0.0000 -225066.5714 -225066.5714 0.0000 18162.2830 -2798.1907 609237.9502 18162.2830 -2798.1907 LINE MINIMIZER BRACKET: DX 0.00129665 0.000726477 DU -43.6211 13.9055 DUDX -67592.1 -86.9001 37429.2 PRESSURE: 1000 18124.4 29.7032 24.3306 39.4586 18117 40.9802 54.3257 33.1346 18246 GPRESSURE: 1000 -2560.78 -40.6988 11.998 -53.4702 -2891.43 74.6045 11.8809 82.1547 -2942.03 TIMING: 1000 CPU: 3.31043, 0.0032209/step Wall: 3.31043, 0.0032209/step, 0.000894695 hours remaining, 214.980469 MB of memory 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 180.4797 570.9689 1698.2298 19.0512 -250960.0330 23367.3646 57.4902 0.0000 0.0000 -225066.4487 0.0000 -225066.4487 -225066.4487 0.0000 18162.5003 -2798.0806 609237.9502 18162.5003 -2798.0806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.00129665 7.26477e-05 DU -43.6211 0.122715 DUDX -67592.1 -86.9001 3666.47 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 0.013 seconds, 215.051 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, 215.746 MB of memory in use PRESSURE: 1001 18123.9 29.2711 24.1125 38.9903 18116.8 41.1702 54.1013 33.3229 18246.2 GPRESSURE: 1001 -2561.02 -41.4013 11.9685 -54.2373 -2891.35 75.0599 11.697 82.4214 -2942.03 ENERGY: 1001 179.2067 570.5334 1698.1422 19.0634 -250958.4808 23367.4402 57.4992 0.0000 0.0000 -225066.5958 0.0000 -225066.5958 -225066.5958 0.0000 18162.3021 -2798.1301 609237.9502 18162.3021 -2798.1301 LINE MINIMIZER BRACKET: DX 7.26477e-06 6.5383e-05 DU -0.024372 0.147087 DUDX -86.9001 288.546 3666.47 PRESSURE: 1002 18123.9 29.27 24.1136 38.9887 18116.8 41.1777 54.1024 33.3302 18246.2 GPRESSURE: 1002 -2561.02 -41.405 11.9722 -54.2419 -2891.36 75.0687 11.6993 82.4309 -2942.04 ENERGY: 1002 179.1932 570.5289 1698.1412 19.0636 -250958.4835 23367.4366 57.4993 0.0000 0.0000 -225066.6207 0.0000 -225066.6207 -225066.6207 0.0000 18162.2922 -2798.1382 609237.9502 18162.2922 -2798.1382 LINE MINIMIZER BRACKET: DX 6.5383e-06 7.26477e-07 DU -0.0493128 0.0249408 DUDX -86.9001 250.916 288.546 PRESSURE: 1003 18123.9 29.2703 24.108 38.9885 18116.8 41.1774 54.0971 33.3285 18246.2 GPRESSURE: 1003 -2561.02 -41.4079 11.9683 -54.2443 -2891.35 75.0709 11.6957 82.4294 -2942.03 ENERGY: 1003 179.1810 570.5249 1698.1404 19.0638 -250958.4545 23367.4393 57.4994 0.0000 0.0000 -225066.6058 0.0000 -225066.6058 -225066.6058 0.0000 18162.2949 -2798.1345 609237.9502 18162.2949 -2798.1345 LINE MINIMIZER BRACKET: DX 6.5383e-07 7.26477e-07 DU -0.0148971 0.0249408 DUDX 217.037 250.916 288.546 PRESSURE: 1004 18123.9 29.2697 24.1135 38.9888 18116.8 41.1777 54.1023 33.3303 18246.2 GPRESSURE: 1004 -2561.02 -41.4052 11.9721 -54.2418 -2891.36 75.0686 11.6992 82.431 -2942.04 ENERGY: 1004 179.1932 570.5289 1698.1412 19.0636 -250958.4834 23367.4366 57.4993 0.0000 0.0000 -225066.6206 0.0000 -225066.6206 -225066.6206 0.0000 18162.2922 -2798.1381 609237.9502 18162.2922 -2798.1381 LINE MINIMIZER REDUCING GRADIENT FROM 64045.3 TO 64.0453 PRESSURE: 1005 18106.2 4.67984 25.1589 15.6124 18100.1 67.7378 55.4791 59.7837 18220.4 GPRESSURE: 1005 -2585.14 -60.0157 12.8164 -76.0515 -2921.6 100.276 9.82683 112.893 -2970.69 ENERGY: 1005 212.3700 577.2097 1701.5923 21.6569 -251017.5942 23366.1551 57.1745 0.0000 0.0000 -225081.4356 0.0000 -225081.4356 -225081.4356 0.0000 18142.2337 -2825.8074 609237.9502 18142.2337 -2825.8074 PRESSURE: 1006 18080 -18.3589 24.1947 -6.21092 18077.9 97.9417 54.8488 89.8771 18184 GPRESSURE: 1006 -2617 -75.8832 12.3719 -95.1966 -2958.25 127.819 5.42836 146.193 -3010 ENERGY: 1006 377.9430 651.7181 1709.3782 37.2036 -251059.4444 23383.6168 57.2021 0.0000 0.0000 -224842.3827 0.0000 -224842.3827 -224842.3827 0.0000 18113.9564 -2861.7514 609237.9502 18113.9564 -2861.7514 LINE MINIMIZER BRACKET: DX 0.00220178 0.00220178 DU -14.8149 239.053 DUDX -64045.3 50882.6 166948 PRESSURE: 1007 18115.1 15.393 24.9702 25.791 18108.1 55.4968 55.1434 47.589 18233.1 GPRESSURE: 1007 -2573.48 -52.1156 12.6204 -66.7157 -2907.45 88.8911 10.9781 99.1068 -2956.83 ENERGY: 1007 181.5175 565.8928 1699.4209 18.9108 -250993.5785 23364.4162 57.2743 0.0000 0.0000 -225106.1460 0.0000 -225106.1460 -225106.1460 0.0000 18152.1140 -2812.5855 609237.9502 18152.1140 -2812.5855 LINE MINIMIZER BRACKET: DX 0.00122947 0.000972312 DU -39.5254 24.7105 DUDX -64045.3 -204.925 50882.6 PRESSURE: 1008 18114.3 14.3177 25.0284 24.7683 18107.4 56.6895 55.2153 48.7771 18232 GPRESSURE: 1008 -2574.58 -52.926 12.6723 -67.6688 -2908.8 90.0165 10.9064 100.473 -2958.12 ENERGY: 1008 183.4447 566.4120 1699.5946 19.0710 -250996.1195 23364.4276 57.2612 0.0000 0.0000 -225105.9084 0.0000 -225105.9084 -225105.9084 0.0000 18151.2056 -2813.8311 609237.9502 18151.2056 -2813.8311 LINE MINIMIZER BRACKET: DX 0.00122947 9.72312e-05 DU -39.5254 0.237608 DUDX -64045.3 -204.925 4878.82 PRESSURE: 1009 18115 15.2894 24.9869 25.691 18108.1 55.6223 55.161 47.7138 18233 GPRESSURE: 1009 -2573.6 -52.1939 12.6347 -66.8081 -2907.58 89.0147 10.9785 99.2536 -2956.95 ENERGY: 1009 181.6987 565.9387 1699.4378 18.9257 -250993.8415 23364.4153 57.2729 0.0000 0.0000 -225106.1523 0.0000 -225106.1523 -225106.1523 0.0000 18152.0240 -2812.7098 609237.9502 18152.0240 -2812.7098 LINE MINIMIZER BRACKET: DX 9.72312e-06 8.75081e-05 DU -0.00631768 0.243925 DUDX -204.925 303.354 4878.82 PRESSURE: 1010 18115 15.3138 24.989 25.715 18108.1 55.5987 55.1628 47.69 18233 GPRESSURE: 1010 -2573.56 -52.172 12.6354 -66.787 -2907.56 88.9917 10.9868 99.2261 -2956.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 181.6697 565.9313 1699.4351 18.9233 -250993.7670 23364.4255 57.2732 0.0000 0.0000 -225106.1089 0.0000 -225106.1089 -225106.1089 0.0000 18152.0486 -2812.6796 609237.9502 18152.0486 -2812.6796 LINE MINIMIZER BRACKET: DX 1.54732e-06 8.75081e-05 DU -0.0434889 0.243925 DUDX 222.334 303.354 4878.82 PRESSURE: 1011 18115 15.2894 24.9869 25.6908 18108.1 55.6223 55.1611 47.7137 18233 GPRESSURE: 1011 -2573.6 -52.194 12.6347 -66.8082 -2907.58 89.0148 10.9785 99.2536 -2956.95 ENERGY: 1011 181.6987 565.9387 1699.4378 18.9257 -250993.8414 23364.4153 57.2729 0.0000 0.0000 -225106.1522 0.0000 -225106.1522 -225106.1522 0.0000 18152.0240 -2812.7098 609237.9502 18152.0240 -2812.7098 LINE MINIMIZER REDUCING GRADIENT FROM 60488 TO 60.488 PRESSURE: 1012 18117.2 9.83567 39.9087 21.3438 18115.7 44.8731 70.4194 36.5323 18242.9 GPRESSURE: 1012 -2571.2 -55.937 32.5147 -71.4269 -2905.62 68.5046 31.935 79.5104 -2946.52 ENERGY: 1012 193.7535 571.8292 1700.3776 20.2496 -251045.0405 23362.8453 56.9988 0.0000 0.0000 -225138.9866 0.0000 -225138.9866 -225138.9866 0.0000 18158.6128 -2807.7787 609237.9502 18158.6128 -2807.7787 PRESSURE: 1013 18114.3 2.42758 54.1685 15.0422 18118.7 32.6146 85.0148 23.8427 18249 GPRESSURE: 1013 -2573.84 -62.7674 51.425 -79.1522 -2908.87 46.4659 52.0349 58.8558 -2941.3 ENERGY: 1013 286.8788 628.8549 1703.0820 24.9066 -251084.5080 23374.1544 56.9022 0.0000 0.0000 -225009.7292 0.0000 -225009.7292 -225009.7292 0.0000 18160.6582 -2808.0029 609237.9502 18160.6582 -2808.0029 LINE MINIMIZER BRACKET: DX 0.00189274 0.00189274 DU -32.8345 129.257 DUDX -60488 25779 111256 PRESSURE: 1014 18117.1 11.6225 35.5591 22.8003 18113.9 48.2645 65.9677 40.0527 18240.3 GPRESSURE: 1014 -2571.34 -54.5138 26.6909 -69.7083 -2905.67 74.8484 25.7834 85.5443 -2949.17 ENERGY: 1014 181.7005 564.5848 1699.8475 19.4814 -251030.9811 23361.9550 57.0621 0.0000 0.0000 -225146.3497 0.0000 -225146.3497 -225146.3497 0.0000 18157.1156 -2808.7238 609237.9502 18157.1156 -2808.7238 LINE MINIMIZER BRACKET: DX 0.00132704 0.000565693 DU -40.1975 7.36308 DUDX -60488 -51.7579 25779 LINE MINIMIZER REDUCING GRADIENT FROM 61824 TO 61.824 PRESSURE: 1015 18094.9 2.99084 24.2141 15.6981 18103.7 45.5617 55.0674 36.8967 18256.6 GPRESSURE: 1015 -2603.34 -62.554 6.34519 -76.645 -2913.89 67.2022 9.43813 77.2348 -2944.61 ENERGY: 1015 189.8845 581.5051 1698.7566 20.6146 -251090.2446 23366.9302 56.7518 0.0000 0.0000 -225175.8019 0.0000 -225175.8019 -225175.8019 0.0000 18151.7172 -2820.6137 609237.9502 18151.7172 -2820.6137 PRESSURE: 1016 18070.1 -7.24005 13.7097 6.99641 18086.4 46.0877 45.0048 36.9723 18269.4 GPRESSURE: 1016 -2638.31 -71.6567 -14.1118 -84.5676 -2931.63 62.6421 -6.35935 72.3061 -2942.77 ENERGY: 1016 286.4821 647.7313 1702.6683 30.8587 -251136.0667 23386.9885 56.6658 0.0000 0.0000 -225024.6721 0.0000 -225024.6721 -225024.6721 0.0000 18141.9672 -2837.5697 609237.9502 18141.9672 -2837.5697 LINE MINIMIZER BRACKET: DX 0.00193719 0.00193719 DU -29.4521 151.13 DUDX -61824 31682.7 125106 PRESSURE: 1017 18102.8 6.0688 27.9501 18.2586 18108 46.0805 58.6533 37.5679 18251.4 GPRESSURE: 1017 -2592.11 -59.6468 13.2314 -74.124 -2910.14 69.4625 14.8378 79.6731 -2945.87 ENERGY: 1017 177.1856 570.0998 1698.5274 19.2793 -251071.7286 23363.5687 56.8315 0.0000 0.0000 -225186.2364 0.0000 -225186.2364 -225186.2364 0.0000 18154.0577 -2816.0419 609237.9502 18154.0577 -2816.0419 LINE MINIMIZER BRACKET: DX 0.00128268 0.000654516 DU -39.8866 10.4345 DUDX -61824 -180.391 31682.7 PRESSURE: 1018 18102 5.76508 27.58 18.0066 18107.6 46.0007 58.2968 37.4727 18251.9 GPRESSURE: 1018 -2593.21 -59.934 12.5543 -74.3679 -2910.48 69.2141 14.2962 79.4016 -2945.74 ENERGY: 1018 177.9995 570.9632 1698.5218 19.3667 -251073.6618 23363.8300 56.8223 0.0000 0.0000 -225186.1583 0.0000 -225186.1583 -225186.1583 0.0000 18153.8456 -2816.4755 609237.9502 18153.8456 -2816.4755 LINE MINIMIZER BRACKET: DX 0.00128268 6.54516e-05 DU -39.8866 0.0780593 DUDX -61824 -180.391 2987.22 PRESSURE: 1019 18102.7 6.03093 27.9174 18.2267 18108 46.0707 58.6232 37.5551 18251.4 GPRESSURE: 1019 -2592.21 -59.6846 13.168 -74.1551 -2910.18 69.4362 14.7885 79.6429 -2945.86 ENERGY: 1019 177.2625 570.1836 1698.5266 19.2876 -251071.9243 23363.5985 56.8305 0.0000 0.0000 -225186.2351 0.0000 -225186.2351 -225186.2351 0.0000 18154.0366 -2816.0848 609237.9502 18154.0366 -2816.0848 LINE MINIMIZER BRACKET: DX 0.00128268 6.54516e-06 DU -39.8866 0.00127816 DUDX -61824 -180.391 136.364 PRESSURE: 1020 18102.8 6.05058 27.9495 18.2436 18108 46.0789 58.653 37.5659 18251.4 GPRESSURE: 1020 -2592.14 -62.2046 12.2545 -75.1527 -2911.56 69.1597 15.0226 79.001 -2945.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 177.2040 570.1198 1698.5272 19.2813 -251071.8218 23363.5757 56.8312 0.0000 0.0000 -225186.2826 0.0000 -225186.2826 -225186.2826 0.0000 18154.0438 -2816.2954 609237.9502 18154.0438 -2816.2954 LINE MINIMIZER BRACKET: DX 1.57142e-06 4.97373e-06 DU -0.0462737 0.0475518 DUDX -180.391 -104.358 136.364 PRESSURE: 1021 18102.8 6.0509 27.9444 18.2433 18108 46.0778 58.6485 37.565 18251.4 GPRESSURE: 1021 -2592.16 -62.2053 12.2502 -75.1522 -2911.56 69.1551 15.0145 78.9961 -2945.19 ENERGY: 1021 177.2098 570.1262 1698.5271 19.2819 -251071.8584 23363.5740 56.8312 0.0000 0.0000 -225186.3083 0.0000 -225186.3083 -225186.3083 0.0000 18154.0385 -2816.3028 609237.9502 18154.0385 -2816.3028 LINE MINIMIZER BRACKET: DX 4.97373e-07 4.47636e-06 DU -0.0256354 0.0731873 DUDX -104.358 -80.4103 136.364 PRESSURE: 1022 18102.8 6.04839 27.9386 18.2418 18108 46.0739 58.6433 37.5616 18251.4 GPRESSURE: 1022 -2592.16 -62.2075 12.2403 -75.1539 -2911.56 69.1483 15.0097 78.9916 -2945.19 ENERGY: 1022 177.2151 570.1319 1698.5271 19.2825 -251071.8621 23363.5760 56.8311 0.0000 0.0000 -225186.2985 0.0000 -225186.2985 -225186.2985 0.0000 18154.0393 -2816.3030 609237.9502 18154.0393 -2816.3030 LINE MINIMIZER BRACKET: DX 4.97373e-07 4.47636e-07 DU -0.0256354 0.00977866 DUDX -104.358 -80.4103 -58.5914 PRESSURE: 1023 18102.8 6.05082 27.9444 18.2434 18108 46.0777 58.6487 37.565 18251.4 GPRESSURE: 1023 -2592.16 -62.2054 12.2502 -75.1521 -2911.56 69.155 15.0146 78.9961 -2945.19 ENERGY: 1023 177.2098 570.1262 1698.5271 19.2819 -251071.8583 23363.5740 56.8312 0.0000 0.0000 -225186.3082 0.0000 -225186.3082 -225186.3082 0.0000 18154.0385 -2816.3028 609237.9502 18154.0385 -2816.3028 LINE MINIMIZER REDUCING GRADIENT FROM 63952.5 TO 63.9525 PRESSURE: 1024 18123.9 16.8542 41.6392 31.0611 18133.3 59.5962 72.9566 50.8721 18253.3 GPRESSURE: 1024 -2574.13 -57.081 21.4381 -55.3984 -2887.28 83.2948 24.7325 89.1978 -2971.46 ENERGY: 1024 204.7061 585.8490 1698.6224 23.2253 -251134.9332 23374.8462 56.5103 0.0000 0.0000 -225191.1739 0.0000 -225191.1739 -225191.1739 0.0000 18170.1576 -2810.9588 609237.9502 18170.1576 -2810.9588 PRESSURE: 1025 18139.2 24.6686 56.1437 40.8876 18145.5 73.2017 88.073 64.2615 18251.9 GPRESSURE: 1025 -2561.61 -54.7239 30.3749 -38.5322 -2877.94 96.0043 35.0946 98.454 -3002.58 ENERGY: 1025 373.8637 662.2021 1702.3940 39.8345 -251180.0843 23405.2971 56.5226 0.0000 0.0000 -224939.9702 0.0000 -224939.9702 -224939.9702 0.0000 18178.8998 -2814.0393 609237.9502 18178.8998 -2814.0393 LINE MINIMIZER BRACKET: DX 0.00206972 0.00206972 DU -4.86571 251.204 DUDX -63952.5 59288.4 182497 PRESSURE: 1026 18114.6 12.0644 34.8999 25.3022 18122.9 52.9948 65.9235 44.3718 18252.6 GPRESSURE: 1026 -2582.1 -59.1108 17.0385 -64.5405 -2897.04 76.5912 19.9068 84.328 -2958.12 ENERGY: 1026 173.6844 570.6177 1698.0821 19.9565 -251106.8033 23367.0669 56.6230 0.0000 0.0000 -225220.7726 0.0000 -225220.7726 -225220.7726 0.0000 18163.3488 -2812.4206 609237.9502 18163.3488 -2812.4206 LINE MINIMIZER BRACKET: DX 0.00107433 0.000995391 DU -34.4644 29.5987 DUDX -63952.5 -196.254 59288.4 PRESSURE: 1027 18115.6 12.5693 35.556 25.9036 18124.1 53.6479 66.6089 45.013 18252.7 GPRESSURE: 1027 -2581.23 -58.8788 17.4764 -63.6063 -2895.9 77.274 20.3705 84.8186 -2959.4 ENERGY: 1027 175.3032 571.4898 1698.0941 20.1624 -251109.7869 23367.6545 56.6083 0.0000 0.0000 -225220.4745 0.0000 -225220.4745 -225220.4745 0.0000 18164.1146 -2812.1765 609237.9502 18164.1146 -2812.1765 LINE MINIMIZER BRACKET: DX 0.00107433 9.95391e-05 DU -34.4644 0.298026 DUDX -63952.5 -196.254 5735.48 PRESSURE: 1028 18114.7 12.1088 34.9628 25.3572 18123 53.0685 65.9898 44.4428 18252.6 GPRESSURE: 1028 -2582 -59.0924 17.0808 -64.4558 -2896.91 76.6689 19.9486 84.3855 -2958.26 ENERGY: 1028 173.8315 570.6986 1698.0829 19.9759 -251107.1015 23367.1262 56.6215 0.0000 0.0000 -225220.7649 0.0000 -225220.7649 -225220.7649 0.0000 18163.4281 -2812.3925 609237.9502 18163.4281 -2812.3925 LINE MINIMIZER BRACKET: DX 0.00107433 9.95391e-06 DU -34.4644 0.00765464 DUDX -63952.5 -196.254 396.942 PRESSURE: 1029 18114.6 12.0666 34.903 25.3047 18122.9 53.0077 65.9272 44.3845 18252.6 GPRESSURE: 1029 -2582.09 -59.1124 17.0398 -64.5369 -2897.03 76.6023 19.9056 84.3431 -2958.15 ENERGY: 1029 173.6992 570.6259 1698.0822 19.9584 -251106.8662 23367.0690 56.6229 0.0000 0.0000 -225220.8086 0.0000 -225220.8086 -225220.8086 0.0000 18163.3494 -2812.4248 609237.9502 18163.3494 -2812.4248 LINE MINIMIZER BRACKET: DX 1.0119e-06 8.94201e-06 DU -0.0360321 0.0436867 DUDX -196.254 -135.972 396.942 PRESSURE: 1030 18114.6 12.0722 34.9081 25.3117 18122.9 53.0113 65.9317 44.3859 18252.6 GPRESSURE: 1030 -2582.08 -59.1068 17.0444 -64.5261 -2897.03 76.6089 19.9106 84.3443 -2958.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 173.7123 570.6331 1698.0822 19.9602 -251106.9255 23367.0758 56.6228 0.0000 0.0000 -225220.8391 0.0000 -225220.8391 -225220.8391 0.0000 18163.3508 -2812.4287 609237.9502 18163.3508 -2812.4287 LINE MINIMIZER BRACKET: DX 8.94201e-07 8.04781e-06 DU -0.0304715 0.0741582 DUDX -135.972 -82.8553 396.942 PRESSURE: 1031 18114.6 12.0797 34.9159 25.3192 18122.9 53.0118 65.9407 44.387 18252.6 GPRESSURE: 1031 -2582.07 -59.1013 17.0506 -64.5179 -2897.02 76.6099 19.9169 84.3442 -2958.17 ENERGY: 1031 173.7241 570.6396 1698.0823 19.9617 -251106.9279 23367.0827 56.6226 0.0000 0.0000 -225220.8147 0.0000 -225220.8147 -225220.8147 0.0000 18163.3628 -2812.4204 609237.9502 18163.3628 -2812.4204 LINE MINIMIZER BRACKET: DX 8.94201e-07 8.04781e-07 DU -0.0304715 0.0243437 DUDX -135.972 -82.8553 -34.7142 PRESSURE: 1032 18114.6 12.0719 34.9078 25.3116 18122.9 53.0112 65.9318 44.3858 18252.6 GPRESSURE: 1032 -2582.08 -59.1071 17.0441 -64.5262 -2897.03 76.6088 19.9107 84.3441 -2958.17 ENERGY: 1032 173.7123 570.6331 1698.0822 19.9602 -251106.9278 23367.0756 56.6228 0.0000 0.0000 -225220.8416 0.0000 -225220.8416 -225220.8416 0.0000 18163.3509 -2812.4286 609237.9502 18163.3509 -2812.4286 LINE MINIMIZER REDUCING GRADIENT FROM 58390.9 TO 58.3909 PRESSURE: 1033 18124 13.4982 38.5512 28.6275 18124.5 51.6463 70.1099 42.9282 18269.7 GPRESSURE: 1033 -2582.56 -66.7611 26.1335 -66.3778 -2908.82 75.746 22.3237 85.4632 -2948.87 ENERGY: 1033 191.0599 570.5819 1697.9108 19.9403 -251179.3244 23382.5041 56.3295 0.0000 0.0000 -225260.9979 0.0000 -225260.9979 -225260.9979 0.0000 18172.7243 -2813.4194 609237.9502 18172.7243 -2813.4194 PRESSURE: 1034 18126.3 15.0878 42.1065 32.107 18127.6 47.83 74.2051 39.0184 18287.1 GPRESSURE: 1034 -2589.81 -76.5633 34.16 -71.0613 -2920.09 72.7536 23.8807 84.7079 -2938.65 ENERGY: 1034 286.8845 621.3754 1700.5350 28.4785 -251234.9363 23414.6241 56.2564 0.0000 0.0000 -225126.7824 0.0000 -225126.7824 -225126.7824 0.0000 18180.3201 -2816.1818 609237.9502 18180.3201 -2816.1818 LINE MINIMIZER BRACKET: DX 0.00215909 0.00215909 DU -40.1563 134.215 DUDX -58390.9 21154.5 101876 PRESSURE: 1035 18122.1 13.0804 37.5109 27.7062 18124 52.2177 68.9282 43.525 18265 GPRESSURE: 1035 -2581.86 -64.5277 23.7196 -65.6086 -2905.66 76.1265 21.7195 85.2378 -2951.35 ENERGY: 1035 178.7047 565.6178 1697.6773 19.3054 -251161.7293 23376.7980 56.3860 0.0000 0.0000 -225267.2400 0.0000 -225267.2400 -225267.2400 0.0000 18170.3936 -2812.9594 609237.9502 18170.3936 -2812.9594 LINE MINIMIZER BRACKET: DX 0.00158461 0.000574475 DU -46.3985 6.24216 DUDX -58390.9 -281.639 21154.5 PRESSURE: 1036 18122.3 13.1202 37.6147 27.7975 18124.1 52.1607 69.046 43.464 18265.5 GPRESSURE: 1036 -2581.9 -64.7415 23.9637 -65.6732 -2905.98 76.0847 21.7842 85.2525 -2951.11 ENERGY: 1036 179.6874 565.9411 1697.6904 19.3453 -251163.5598 23377.3181 56.3797 0.0000 0.0000 -225267.1979 0.0000 -225267.1979 -225267.1979 0.0000 18170.6313 -2812.9982 609237.9502 18170.6313 -2812.9982 LINE MINIMIZER BRACKET: DX 0.00158461 5.74475e-05 DU -46.3985 0.042127 DUDX -58390.9 -281.639 1843.28 PRESSURE: 1037 18122.1 13.081 37.5353 27.715 18124.1 52.2163 68.9533 43.5224 18265.1 GPRESSURE: 1037 -2581.85 -64.5616 23.7686 -65.6215 -2905.69 76.1248 21.7388 85.2473 -2951.33 ENERGY: 1037 178.8377 565.6605 1697.6790 19.3106 -251161.9531 23376.8720 56.3851 0.0000 0.0000 -225267.2081 0.0000 -225267.2081 -225267.2081 0.0000 18170.4353 -2812.9550 609237.9502 18170.4353 -2812.9550 LINE MINIMIZER BRACKET: DX 0.00158461 7.97056e-06 DU -46.3985 0.0319365 DUDX -58390.9 -281.639 13.0194 LINE MINIMIZER REDUCING GRADIENT FROM 75914.2 TO 75.9142 PRESSURE: 1038 18118.5 12.0328 40.5077 28.3412 18124.1 40.921 72.2737 32.0885 18268.3 GPRESSURE: 1038 -2604.04 -62.6742 22.1093 -65.8456 -2906 71.3254 16.9174 79.3161 -2956.08 ENERGY: 1038 190.7822 579.5834 1698.6611 20.3315 -251239.0455 23399.9711 56.0997 0.0000 0.0000 -225293.6166 0.0000 -225293.6166 -225293.6166 0.0000 18170.2718 -2822.0433 609237.9502 18170.2718 -2822.0433 PRESSURE: 1039 18107.2 7.74465 44.2218 25.7306 18117.2 27.7004 76.3356 18.7274 18271.8 GPRESSURE: 1039 -2633.27 -64.1719 21.1368 -69.7646 -2913.03 64.5166 13.0584 71.5123 -2961.11 ENERGY: 1039 314.4241 650.6690 1703.3911 26.8664 -251298.0326 23441.2629 56.0691 0.0000 0.0000 -225105.3499 0.0000 -225105.3499 -225105.3499 0.0000 18165.3990 -2835.8019 609237.9502 18165.3990 -2835.8019 LINE MINIMIZER BRACKET: DX 0.00175009 0.00175009 DU -26.4085 188.267 DUDX -75914.2 45791.3 168537 PRESSURE: 1040 18120.8 12.8038 39.2713 28.4831 18124.9 45.42 70.907 36.6385 18267.1 GPRESSURE: 1040 -2598.54 -62.916 23.1454 -64.3968 -2905.14 74.7458 16.0592 79.1681 -2958.61 TIMING: 1040 CPU: 3.45229, 0.00354651/step Wall: 3.45229, 0.00354651/step, 0.000945736 hours remaining, 215.750000 MB of memory 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 173.2863 567.4109 1697.8546 19.3232 -251212.1695 23389.1949 56.1771 0.0000 0.0000 -225308.9225 0.0000 -225308.9225 -225308.9225 0.0000 18170.8927 -2820.7613 609237.9502 18170.8927 -2820.7613 LINE MINIMIZER BRACKET: DX 0.00109193 0.000658161 DU -41.7144 15.3059 DUDX -75914.2 -414.311 45791.3 PRESSURE: 1041 18120.6 12.7452 39.3792 28.4873 18124.8 44.9852 71.0285 36.197 18267.2 GPRESSURE: 1041 -2599.41 -62.8627 23.0777 -64.4269 -2905.18 74.56 15.873 78.9346 -2958.8 ENERGY: 1041 174.3252 568.2352 1697.9097 19.3895 -251214.9731 23390.1649 56.1677 0.0000 0.0000 -225308.7809 0.0000 -225308.7809 -225308.7809 0.0000 18170.8607 -2821.1307 609237.9502 18170.8607 -2821.1307 LINE MINIMIZER BRACKET: DX 0.00109193 6.58161e-05 DU -41.7144 0.141634 DUDX -75914.2 -414.311 4174.56 PRESSURE: 1042 18120.8 12.7996 39.2843 28.4846 18124.9 45.3845 70.9218 36.6027 18267.1 GPRESSURE: 1042 -2598.61 -62.9058 23.1413 -64.3966 -2905.14 74.7378 16.0414 79.155 -2958.63 ENERGY: 1042 173.3831 567.4896 1697.8599 19.3295 -251212.4449 23389.2950 56.1761 0.0000 0.0000 -225308.9117 0.0000 -225308.9117 -225308.9117 0.0000 18170.8940 -2820.7946 609237.9502 18170.8940 -2820.7946 LINE MINIMIZER BRACKET: DX 0.00109193 6.58161e-06 DU -41.7144 0.0108179 DUDX -75914.2 -414.311 44.2972 LINE MINIMIZER REDUCING GRADIENT FROM 58026.3 TO 58.0263 PRESSURE: 1043 18147.7 24.2781 50.3979 41.2855 18139.5 49.3255 82.1062 40.3947 18278.7 GPRESSURE: 1043 -2573.67 -46.3897 27.913 -40.1811 -2889.36 83.9566 28.2934 78.2015 -2957.91 ENERGY: 1043 182.7252 569.1002 1698.9031 19.5818 -251277.5463 23408.2988 55.7979 0.0000 0.0000 -225343.1394 0.0000 -225343.1394 -225343.1394 0.0000 18188.6347 -2806.9819 609237.9502 18188.6347 -2806.9819 PRESSURE: 1044 18172.8 35.3187 63.0543 53.6488 18147.4 53.404 94.835 44.3234 18285.7 GPRESSURE: 1044 -2552.32 -28.8223 32.669 -15.2018 -2880.75 92.5991 41.047 76.9958 -2961.37 ENERGY: 1044 258.9752 613.3968 1701.8107 23.2758 -251333.1867 23437.4789 55.5631 0.0000 0.0000 -225242.6862 0.0000 -225242.6862 -225242.6862 0.0000 18201.9851 -2798.1461 609237.9502 18201.9851 -2798.1461 LINE MINIMIZER BRACKET: DX 0.00174671 0.00174671 DU -34.2277 100.453 DUDX -58026.3 19060.2 96664.9 PRESSURE: 1045 18141.2 21.5269 47.4975 38.2087 18136.5 48.3429 79.1886 39.4491 18276.3 GPRESSURE: 1045 -2579.48 -50.5582 26.7695 -46.2649 -2892.55 81.7578 25.2615 78.4843 -2957.75 ENERGY: 1045 174.2255 564.6727 1698.4591 19.1726 -251262.3526 23402.6965 55.8779 0.0000 0.0000 -225347.2485 0.0000 -225347.2485 -225347.2485 0.0000 18184.6854 -2809.9267 609237.9502 18184.6854 -2809.9267 LINE MINIMIZER BRACKET: DX 0.00131608 0.000430632 DU -38.3368 4.1091 DUDX -58026.3 -136.536 19060.2 PRESSURE: 1046 18141.9 21.81 47.7813 38.5232 18136.8 48.4544 79.4723 39.5564 18276.6 GPRESSURE: 1046 -2578.89 -50.1374 26.887 -45.6629 -2892.23 81.9971 25.5646 78.4683 -2957.77 ENERGY: 1046 174.8912 564.9889 1698.4978 19.2038 -251263.9267 23403.2268 55.8695 0.0000 0.0000 -225347.2488 0.0000 -225347.2488 -225347.2488 0.0000 18185.0819 -2809.6298 609237.9502 18185.0819 -2809.6298 LINE MINIMIZER BRACKET: DX 4.30632e-05 0.000387569 DU -0.000304641 4.10941 DUDX -136.536 1770.73 19060.2 LINE MINIMIZER REDUCING GRADIENT FROM 60558.2 TO 60.5582 PRESSURE: 1047 18136.6 -4.93657 50.9365 13.695 18117.8 33.3256 82.9913 23.6417 18297 GPRESSURE: 1047 -2589.05 -72.3356 21.9057 -74.4824 -2917.31 58.1864 26.9589 56.0469 -2927.12 ENERGY: 1047 200.6967 576.5182 1699.5984 20.4154 -251358.1375 23436.8242 55.4512 0.0000 0.0000 -225368.6336 0.0000 -225368.6336 -225368.6336 0.0000 18183.8062 -2811.1611 609237.9502 18183.8062 -2811.1611 PRESSURE: 1048 18128.6 -32.127 54.444 -11.5778 18091.5 17.8848 86.8629 7.41338 18313.6 GPRESSURE: 1048 -2601.75 -93.0408 16.0477 -102.496 -2950.09 34.8159 28.1503 34.2344 -2902.29 ENERGY: 1048 338.3202 648.2253 1703.9382 26.4398 -251436.1451 23489.5675 55.2830 0.0000 0.0000 -225174.3711 0.0000 -225174.3711 -225174.3711 0.0000 18177.8982 -2818.0449 609237.9502 18177.8982 -2818.0449 LINE MINIMIZER BRACKET: DX 0.00211504 0.00211504 DU -21.3848 194.262 DUDX -60558.2 40911.1 144112 PRESSURE: 1049 18139 5.88337 49.6014 23.7457 18126.4 39.4738 81.511 30.1065 18289.4 GPRESSURE: 1049 -2584.56 -63.701 24.1001 -63.0502 -2906.21 67.7228 26.4946 65.0441 -2938.81 ENERGY: 1049 177.0817 564.4966 1698.7327 19.3170 -251322.2577 23421.1383 55.5889 0.0000 0.0000 -225385.9026 0.0000 -225385.9026 -225385.9026 0.0000 18184.9252 -2809.8567 609237.9502 18184.9252 -2809.8567 LINE MINIMIZER BRACKET: DX 0.00126708 0.000847954 DU -38.6538 17.269 DUDX -60558.2 -261.691 40911.1 PRESSURE: 1050 18138.8 4.80353 49.7316 22.7427 18125.6 38.8543 81.6552 29.4549 18290.2 GPRESSURE: 1050 -2584.97 -64.589 23.8896 -64.206 -2907.25 66.7593 26.5501 64.1318 -2937.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 178.6363 565.2344 1698.7931 19.3910 -251325.9486 23422.5749 55.5733 0.0000 0.0000 -225385.7456 0.0000 -225385.7456 -225385.7456 0.0000 18184.8541 -2809.9394 609237.9502 18184.8541 -2809.9394 LINE MINIMIZER BRACKET: DX 0.00126708 8.47954e-05 DU -38.6538 0.15703 DUDX -60558.2 -261.691 3819.62 PRESSURE: 1051 18139 5.77856 49.612 23.6482 18126.3 39.4105 81.5222 30.0401 18289.5 GPRESSURE: 1051 -2584.6 -63.7899 24.077 -63.1605 -2906.32 67.628 26.497 64.9465 -2938.68 ENERGY: 1051 177.2291 564.5659 1698.7385 19.3241 -251322.6380 23421.2783 55.5873 0.0000 0.0000 -225385.9148 0.0000 -225385.9148 -225385.9148 0.0000 18184.9155 -2809.8683 609237.9502 18184.9155 -2809.8683 LINE MINIMIZER BRACKET: DX 8.47954e-06 7.63159e-05 DU -0.0122224 0.169253 DUDX -261.691 146.286 3819.62 PRESSURE: 1052 18139 5.79173 49.6099 23.6609 18126.3 39.4142 81.5202 30.0457 18289.5 GPRESSURE: 1052 -2584.59 -63.7773 24.0789 -63.1485 -2906.3 67.6368 26.4962 64.954 -2938.7 ENERGY: 1052 177.2143 564.5590 1698.7379 19.3234 -251322.5987 23421.2679 55.5875 0.0000 0.0000 -225385.9088 0.0000 -225385.9088 -225385.9088 0.0000 18184.9190 -2809.8636 609237.9502 18184.9190 -2809.8636 LINE MINIMIZER BRACKET: DX 8.47954e-07 7.63159e-05 DU -0.00606486 0.169253 DUDX 105.384 146.286 3819.62 PRESSURE: 1053 18139 5.77856 49.6118 23.6482 18126.3 39.4105 81.5222 30.0403 18289.5 GPRESSURE: 1053 -2584.6 -63.7899 24.0768 -63.1605 -2906.32 67.628 26.497 64.9467 -2938.68 ENERGY: 1053 177.2291 564.5659 1698.7385 19.3241 -251322.6380 23421.2783 55.5873 0.0000 0.0000 -225385.9148 0.0000 -225385.9148 -225385.9148 0.0000 18184.9155 -2809.8682 609237.9502 18184.9155 -2809.8682 LINE MINIMIZER REDUCING GRADIENT FROM 68813.6 TO 68.8136 PRESSURE: 1054 18156.3 13.9057 54.1471 33.49 18153.8 47.9255 86.9777 37.2872 18303.2 GPRESSURE: 1054 -2579.43 -43.2506 19.1005 -56.6076 -2893.08 83.4107 30.0212 77.0117 -2922.46 ENERGY: 1054 189.1347 578.1224 1700.1465 19.6455 -251420.7074 23459.9100 55.3417 0.0000 0.0000 -225418.4067 0.0000 -225418.4067 -225418.4067 0.0000 18204.4527 -2798.3243 609237.9502 18204.4527 -2798.3243 PRESSURE: 1055 18174.8 22.1526 56.641 43.4488 18174.7 56.1328 90.3937 44.2274 18313.6 GPRESSURE: 1055 -2572.54 -22.0879 12.1133 -49.5349 -2885.47 100.364 32.3966 90.0006 -2910.42 ENERGY: 1055 290.4708 656.4926 1704.0561 23.7431 -251501.0264 23518.0311 55.3628 0.0000 0.0000 -225252.8700 0.0000 -225252.8700 -225252.8700 0.0000 18221.0519 -2789.4762 609237.9502 18221.0519 -2789.4762 LINE MINIMIZER BRACKET: DX 0.00190662 0.00190662 DU -32.4918 165.537 DUDX -68813.6 34872.4 138752 PRESSURE: 1056 18150.4 11.1823 52.8949 30.1904 18145.3 45.1417 85.4157 34.9296 18299.1 GPRESSURE: 1056 -2581.25 -50.2304 21.0549 -58.8461 -2896.77 77.9533 28.9856 72.8674 -2927.39 ENERGY: 1056 175.1020 566.2289 1699.4000 19.1306 -251389.6623 23444.8490 55.3943 0.0000 0.0000 -225429.5576 0.0000 -225429.5576 -225429.5576 0.0000 18198.2761 -2801.8053 609237.9502 18198.2761 -2801.8053 LINE MINIMIZER BRACKET: DX 0.00126625 0.000640372 DU -43.6428 11.151 DUDX -68813.6 -119.808 34872.4 PRESSURE: 1057 18151 11.4492 53.0309 30.5151 18146.2 45.4209 85.5816 35.1683 18299.5 GPRESSURE: 1057 -2581.08 -49.5429 20.8743 -58.629 -2896.36 78.4888 29.0917 73.2778 -2926.87 ENERGY: 1057 176.0497 567.0727 1699.4618 19.1633 -251392.8410 23446.2570 55.3877 0.0000 0.0000 -225429.4489 0.0000 -225429.4489 -225429.4489 0.0000 18198.9138 -2801.4355 609237.9502 18198.9138 -2801.4355 LINE MINIMIZER BRACKET: DX 0.00126625 6.40372e-05 DU -43.6428 0.108722 DUDX -68813.6 -119.808 3365.53 PRESSURE: 1058 18150.5 11.2052 52.9072 30.2197 18145.4 45.1603 85.4309 34.9475 18299.1 GPRESSURE: 1058 -2581.25 -50.1654 21.0335 -58.8298 -2896.74 78.0004 28.9963 72.9039 -2927.35 ENERGY: 1058 175.1922 566.3099 1699.4060 19.1337 -251390.0060 23444.9842 55.3936 0.0000 0.0000 -225429.5863 0.0000 -225429.5863 -225429.5863 0.0000 18198.3304 -2801.7766 609237.9502 18198.3304 -2801.7766 LINE MINIMIZER BRACKET: DX 6.40372e-06 5.76335e-05 DU -0.0286711 0.137393 DUDX -119.808 228.783 3365.53 PRESSURE: 1059 18150.5 11.202 52.9014 30.2152 18145.4 45.1614 85.425 34.9464 18299.1 GPRESSURE: 1059 -2581.24 -50.1745 21.0302 -58.8328 -2896.74 78.0001 28.9889 72.902 -2927.35 ENERGY: 1059 175.1832 566.3018 1699.4054 19.1334 -251389.9494 23444.9666 55.3937 0.0000 0.0000 -225429.5654 0.0000 -225429.5654 -225429.5654 0.0000 18198.3274 -2801.7765 609237.9502 18198.3274 -2801.7765 LINE MINIMIZER BRACKET: DX 6.40372e-07 5.76335e-05 DU -0.0209087 0.137393 DUDX 194.001 228.783 3365.53 PRESSURE: 1060 18150.5 11.2067 52.9083 30.2193 18145.4 45.1606 85.431 34.9461 18299.1 GPRESSURE: 1060 -2583.2 -51.9297 21.8992 -58.4446 -2892.94 79.2367 28.495 74.3556 -2924.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 175.1922 566.3099 1699.4060 19.1337 -251390.0154 23444.9841 55.3936 0.0000 0.0000 -225429.5958 0.0000 -225429.5958 -225429.5958 0.0000 18198.3300 -2800.2455 609237.9502 18198.3300 -2800.2455 LINE MINIMIZER REDUCING GRADIENT FROM 63282.3 TO 63.2823 PRESSURE: 1061 18169.9 4.73891 45.0069 25.0953 18175.1 62.8036 78.7565 51.6539 18310.2 GPRESSURE: 1061 -2578.73 -61.3482 6.52657 -72.9328 -2879.7 104.003 23.7475 87.7081 -2938.18 ENERGY: 1061 195.7580 577.9022 1699.9182 19.0927 -251488.4689 23487.3032 55.1749 0.0000 0.0000 -225453.3197 0.0000 -225453.3197 -225453.3197 0.0000 18218.3900 -2798.8703 609237.9502 18218.3900 -2798.8703 PRESSURE: 1062 18183.7 -2.23588 34.9055 19.4621 18199.5 80.6958 69.8819 68.6094 18318.5 GPRESSURE: 1062 -2581.41 -71.0524 -10.9652 -87.0263 -2871.54 127.289 16.669 100.507 -2953.1 ENERGY: 1062 319.5400 639.9748 1704.6962 22.4184 -251570.9886 23545.6615 55.1900 0.0000 0.0000 -225283.5077 0.0000 -225283.5077 -225283.5077 0.0000 18233.9115 -2802.0169 609237.9502 18233.9115 -2802.0169 LINE MINIMIZER BRACKET: DX 0.00191237 0.00191237 DU -23.7239 169.812 DUDX -63282.3 38234.9 137272 PRESSURE: 1063 18163.4 7.19691 48.2552 27.046 18164.5 56.1009 81.5408 45.3042 18306.4 GPRESSURE: 1063 -2579.43 -57.6137 12.6156 -67.3333 -2884.03 94.7496 25.7927 82.6974 -2932.75 ENERGY: 1063 175.6875 567.5565 1699.1404 18.7277 -251453.1504 23469.5302 55.2299 0.0000 0.0000 -225467.2782 0.0000 -225467.2782 -225467.2782 0.0000 18211.4069 -2798.7350 609237.9502 18211.4069 -2798.7350 LINE MINIMIZER BRACKET: DX 0.00119042 0.000721945 DU -37.6824 13.9585 DUDX -63282.3 -108.798 38234.9 PRESSURE: 1064 18164.1 6.95524 47.946 26.8548 18165.6 56.7693 81.2786 45.9375 18306.8 GPRESSURE: 1064 -2579.31 -57.9781 12.0203 -67.8835 -2883.56 95.6806 25.603 83.1997 -2933.27 ENERGY: 1064 177.0260 568.2554 1699.1847 18.7431 -251456.7507 23471.2119 55.2229 0.0000 0.0000 -225467.1068 0.0000 -225467.1068 -225467.1068 0.0000 18212.1411 -2798.7097 609237.9502 18212.1411 -2798.7097 LINE MINIMIZER BRACKET: DX 0.00119042 7.21945e-05 DU -37.6824 0.17138 DUDX -63282.3 -108.798 3725.5 PRESSURE: 1065 18163.4 7.1852 48.2252 27.04 18164.6 56.1608 81.5158 45.3608 18306.4 GPRESSURE: 1065 -2579.42 -57.6365 12.556 -67.3747 -2883.97 94.8337 25.7746 82.7396 -2932.81 ENERGY: 1065 175.8146 567.6231 1699.1445 18.7290 -251453.5164 23469.6963 55.2292 0.0000 0.0000 -225467.2797 0.0000 -225467.2797 -225467.2797 0.0000 18211.4807 -2798.7322 609237.9502 18211.4807 -2798.7322 LINE MINIMIZER BRACKET: DX 7.21945e-06 6.4975e-05 DU -0.00147271 0.172853 DUDX -108.798 274.659 3725.5 PRESSURE: 1066 18163.4 7.18275 48.2339 27.0363 18164.5 56.144 81.5229 45.3435 18306.4 GPRESSURE: 1066 -2579.42 -57.6387 12.5736 -67.3678 -2883.99 94.8103 25.7778 82.7281 -2932.79 ENERGY: 1066 175.7780 567.6039 1699.1433 18.7286 -251453.4009 23469.6447 55.2294 0.0000 0.0000 -225467.2730 0.0000 -225467.2730 -225467.2730 0.0000 18211.4577 -2798.7341 609237.9502 18211.4577 -2798.7341 LINE MINIMIZER BRACKET: DX 2.07133e-06 6.4975e-05 DU -0.00669201 0.172853 DUDX 164.6 274.659 3725.5 PRESSURE: 1067 18163.4 7.18545 48.2252 27.0401 18164.6 56.1606 81.5157 45.361 18306.4 GPRESSURE: 1067 -2579.42 -57.6362 12.556 -67.3746 -2883.97 94.8335 25.7745 82.7398 -2932.81 ENERGY: 1067 175.8146 567.6231 1699.1445 18.7290 -251453.5164 23469.6963 55.2292 0.0000 0.0000 -225467.2796 0.0000 -225467.2796 -225467.2796 0.0000 18211.4808 -2798.7321 609237.9502 18211.4808 -2798.7321 LINE MINIMIZER REDUCING GRADIENT FROM 67191.7 TO 67.1917 PRESSURE: 1068 18218.3 1.28011 69.5118 22.3414 18219.7 56.7567 104.216 45.8719 18335.4 GPRESSURE: 1068 -2528.54 -67.2643 34.6084 -79.6364 -2835.6 86.7804 46.9523 71.7712 -2927.35 ENERGY: 1068 196.0345 573.3956 1700.8941 20.3511 -251556.2381 23515.8759 54.9822 0.0000 0.0000 -225494.7046 0.0000 -225494.7046 -225494.7046 0.0000 18257.8376 -2763.8297 609237.9502 18257.8376 -2763.8297 PRESSURE: 1069 18269.7 -8.63666 91.5066 13.6303 18266.6 61.1055 127.628 50.1376 18363.9 GPRESSURE: 1069 -2480.18 -80.204 56.2168 -95.2316 -2796.92 82.9268 67.6922 65.3001 -2921.01 ENERGY: 1069 316.4538 628.4403 1706.1895 28.6349 -251640.8671 23579.2263 54.9492 0.0000 0.0000 -225326.9732 0.0000 -225326.9732 -225326.9732 0.0000 18300.0702 -2732.6992 609237.9502 18300.0702 -2732.6992 LINE MINIMIZER BRACKET: DX 0.00186662 0.00186662 DU -27.4249 167.731 DUDX -67191.7 37233.9 140354 PRESSURE: 1070 18199.2 3.79148 61.829 24.4196 18200.9 56.0627 96.0272 45.2082 18325.2 GPRESSURE: 1070 -2546.36 -63.4303 26.7579 -74.8545 -2851.83 89.1452 39.43 75.1503 -2929.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 176.9834 565.6262 1699.8430 19.0804 -251521.4293 23497.4415 55.0461 0.0000 0.0000 -225507.4087 0.0000 -225507.4087 -225507.4087 0.0000 18241.7596 -2775.8237 609237.9502 18241.7596 -2775.8237 LINE MINIMIZER BRACKET: DX 0.00119739 0.000669235 DU -40.1291 12.7041 DUDX -67191.7 -199.306 37233.9 PRESSURE: 1071 18201.1 3.56283 62.5894 24.2334 18202.9 56.1021 96.8369 45.2453 18326.2 GPRESSURE: 1071 -2544.55 -63.7921 27.5437 -75.3115 -2850.14 88.8743 40.1797 74.7821 -2929.1 ENERGY: 1071 178.3008 566.1048 1699.9262 19.1711 -251525.0240 23499.1935 55.0384 0.0000 0.0000 -225507.2892 0.0000 -225507.2892 -225507.2892 0.0000 18243.3985 -2774.5962 609237.9502 18243.3985 -2774.5962 LINE MINIMIZER BRACKET: DX 0.00119739 6.69235e-05 DU -40.1291 0.119503 DUDX -67191.7 -199.306 3538.49 PRESSURE: 1072 18199.4 3.75833 61.8984 24.3915 18201.1 56.0627 96.1006 45.2075 18325.3 GPRESSURE: 1072 -2546.19 -63.4797 26.8294 -74.9127 -2851.66 89.1151 39.4984 75.1083 -2929.26 ENERGY: 1072 177.1092 565.6712 1699.8511 19.0891 -251521.8077 23497.6202 55.0453 0.0000 0.0000 -225507.4216 0.0000 -225507.4216 -225507.4216 0.0000 18241.9239 -2775.7013 609237.9502 18241.9239 -2775.7013 LINE MINIMIZER BRACKET: DX 6.69235e-06 6.02312e-05 DU -0.0129216 0.132425 DUDX -199.306 174.495 3538.49 PRESSURE: 1073 18199.4 3.76604 61.8987 24.3993 18201.1 56.0583 96.0986 45.2042 18325.3 GPRESSURE: 1073 -2546.21 -63.4672 26.8303 -74.9042 -2851.69 89.1121 39.4978 75.1108 -2929.27 ENERGY: 1073 177.0966 565.6666 1699.8503 19.0883 -251521.8338 23497.6026 55.0454 0.0000 0.0000 -225507.4841 0.0000 -225507.4841 -225507.4841 0.0000 18241.8960 -2775.7256 609237.9502 18241.8960 -2775.7256 LINE MINIMIZER BRACKET: DX 6.02312e-06 6.69235e-07 DU -0.0754315 0.0625099 DUDX -199.306 136.915 174.495 PRESSURE: 1074 18199.3 3.76278 61.8899 24.3948 18201.1 56.059 96.0912 45.2034 18325.3 GPRESSURE: 1074 -2546.22 -63.4692 26.8192 -74.9043 -2851.69 89.1146 39.4911 75.1151 -2929.27 ENERGY: 1074 177.0852 565.6626 1699.8496 19.0875 -251521.7483 23497.5869 55.0454 0.0000 0.0000 -225507.4311 0.0000 -225507.4311 -225507.4311 0.0000 18241.8909 -2775.7263 609237.9502 18241.8909 -2775.7263 LINE MINIMIZER BRACKET: DX 6.02312e-07 6.69235e-07 DU -0.0530078 0.0625099 DUDX 103.11 136.915 174.495 PRESSURE: 1075 18199.4 3.76603 61.8989 24.3993 18201.1 56.0581 96.0987 45.2041 18325.3 GPRESSURE: 1075 -2546.21 -63.4672 26.8305 -74.9041 -2851.69 89.1119 39.4979 75.1107 -2929.27 ENERGY: 1075 177.0966 565.6666 1699.8503 19.0883 -251521.8339 23497.6026 55.0454 0.0000 0.0000 -225507.4842 0.0000 -225507.4842 -225507.4842 0.0000 18241.8958 -2775.7258 609237.9502 18241.8958 -2775.7258 LINE MINIMIZER REDUCING GRADIENT FROM 70450.6 TO 70.4506 PRESSURE: 1076 18224 7.70187 60.7523 29.3938 18217.2 44.5921 96.1014 34.012 18359.4 GPRESSURE: 1076 -2528.14 -56.7331 28.5905 -68.1802 -2853.8 73.2225 37.337 62.4227 -2902.41 ENERGY: 1076 173.6644 572.2688 1700.2167 20.5220 -251618.1387 23543.5201 54.8741 0.0000 0.0000 -225553.0728 0.0000 -225553.0728 -225553.0728 0.0000 18266.8951 -2761.4486 609237.9502 18266.8951 -2761.4486 PRESSURE: 1077 18247.7 12.9297 58.3901 35.681 18229 31.5597 94.8852 21.2519 18393.2 GPRESSURE: 1077 -2510.21 -49.1486 30.4745 -60.604 -2861.3 55.8569 35.2923 47.8703 -2877.54 ENERGY: 1077 225.1271 623.0707 1703.7052 25.4306 -251700.1347 23603.0450 54.8951 0.0000 0.0000 -225464.8610 0.0000 -225464.8610 -225464.8610 0.0000 18289.9870 -2749.6830 609237.9502 18289.9870 -2749.6830 LINE MINIMIZER BRACKET: DX 0.00159199 0.00159199 DU -45.5885 88.2117 DUDX -70450.6 12909 96715.4 PRESSURE: 1078 18220.3 7.00985 61.0149 28.5355 18215 46.4672 96.1867 35.84 18354.2 GPRESSURE: 1078 -2530.92 -57.8231 28.2317 -69.3247 -2853.08 75.8235 37.6681 64.548 -2906.46 ENERGY: 1078 170.6169 568.1977 1699.9404 20.0669 -251604.1307 23535.5410 54.8881 0.0000 0.0000 -225554.8797 0.0000 -225554.8797 -225554.8797 0.0000 18263.1567 -2763.4854 609237.9502 18263.1567 -2763.4854 LINE MINIMIZER BRACKET: DX 0.00134465 0.000247333 DU -47.3955 1.80694 DUDX -70450.6 -249.175 12909 PRESSURE: 1079 18220.6 7.08379 60.9863 28.6269 18215.3 46.2817 96.1757 35.6603 18354.7 GPRESSURE: 1079 -2530.66 -57.7063 28.2568 -69.2074 -2853.14 75.5712 37.6336 64.3408 -2906.05 ENERGY: 1079 170.8614 568.5429 1699.9640 20.1084 -251605.5492 23536.3187 54.8865 0.0000 0.0000 -225554.8673 0.0000 -225554.8673 -225554.8673 0.0000 18263.5293 -2763.2839 609237.9502 18263.5293 -2763.2839 LINE MINIMIZER BRACKET: DX 0.00134465 2.47333e-05 DU -47.3955 0.0123702 DUDX -70450.6 -249.175 1052.58 PRESSURE: 1080 18220.3 7.02118 61.0002 28.551 18215.1 46.4344 96.1757 35.8096 18354.3 GPRESSURE: 1080 -2537.72 -58.7168 30.0212 -71.0307 -2858.52 76.5714 37.9634 64.332 -2911.99 TIMING: 1080 CPU: 3.57782, 0.0031382/step Wall: 3.57782, 0.0031382/step, 0.000801984 hours remaining, 215.750000 MB of memory 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 170.6567 568.2544 1699.9443 20.0738 -251604.3408 23535.6775 54.8878 0.0000 0.0000 -225554.8464 0.0000 -225554.8464 -225554.8464 0.0000 18263.2277 -2769.4111 609237.9502 18263.2277 -2769.4111 LINE MINIMIZER BRACKET: DX 0.00134465 4.11234e-06 DU -47.3955 0.033267 DUDX -70450.6 -249.175 -32.5488 PRESSURE: 1081 18220.3 7.00959 61.0152 28.5361 18215 46.4665 96.1862 35.8415 18354.2 GPRESSURE: 1081 -2537.78 -58.7353 30.029 -71.0496 -2858.52 76.6117 37.9757 64.3689 -2912.06 ENERGY: 1081 170.6169 568.1977 1699.9404 20.0669 -251604.1334 23535.5411 54.8881 0.0000 0.0000 -225554.8823 0.0000 -225554.8823 -225554.8823 0.0000 18263.1570 -2769.4528 609237.9502 18263.1570 -2769.4528 LINE MINIMIZER REDUCING GRADIENT FROM 60728.9 TO 60.7289 PRESSURE: 1082 18237.2 2.67771 66.2048 25.2234 18231.3 33.8078 102.106 22.8514 18367.4 GPRESSURE: 1082 -2525.53 -65.575 42.6916 -75.4891 -2846.18 62.9422 44.3481 48.1811 -2900.8 ENERGY: 1082 183.8280 569.2982 1699.9048 20.5554 -251708.1614 23584.4563 54.6391 0.0000 0.0000 -225595.4795 0.0000 -225595.4795 -225595.4795 0.0000 18278.6068 -2757.5020 609237.9502 18278.6068 -2757.5020 PRESSURE: 1083 18251.6 -1.05262 70.4851 22.5109 18245.3 21.2703 107.116 9.98493 18377.1 GPRESSURE: 1083 -2515.56 -73.1125 56.8013 -80.6669 -2835.92 47.3513 51.938 30.9876 -2893.81 ENERGY: 1083 269.2966 612.7691 1703.1627 26.4934 -251797.4573 23648.1737 54.5833 0.0000 0.0000 -225482.9785 0.0000 -225482.9785 -225482.9785 0.0000 18291.3406 -2748.4327 609237.9502 18291.3406 -2748.4327 LINE MINIMIZER BRACKET: DX 0.00191311 0.00191311 DU -40.5973 112.501 DUDX -60728.9 18669.4 100122 PRESSURE: 1084 18233.5 3.65405 65.1246 25.9603 18227.7 36.7474 100.855 25.8679 18364.6 GPRESSURE: 1084 -2528.12 -63.8714 39.599 -74.3706 -2848.86 66.34 42.7867 52.0897 -2903.08 ENERGY: 1084 174.3138 565.2179 1699.6132 19.9366 -251685.1521 23571.7467 54.6801 0.0000 0.0000 -225599.6439 0.0000 -225599.6439 -225599.6439 0.0000 18275.2652 -2760.0229 609237.9502 18275.2652 -2760.0229 LINE MINIMIZER BRACKET: DX 0.00146542 0.000447689 DU -44.7616 4.16435 DUDX -60728.9 -193.147 18669.4 PRESSURE: 1085 18233.9 3.5605 65.232 25.8902 18228 36.4592 100.978 25.5729 18364.9 GPRESSURE: 1085 -2527.83 -64.0336 39.8962 -74.4762 -2848.59 66.0191 42.9337 51.707 -2902.83 ENERGY: 1085 175.0868 565.5180 1699.6337 19.9848 -251687.4362 23572.9823 54.6755 0.0000 0.0000 -225599.5552 0.0000 -225599.5552 -225599.5552 0.0000 18275.6183 -2759.7530 609237.9502 18275.6183 -2759.7530 LINE MINIMIZER BRACKET: DX 0.00146542 4.47689e-05 DU -44.7616 0.0886868 DUDX -60728.9 -193.147 1680.52 PRESSURE: 1086 18233.5 3.65029 65.1396 25.9595 18227.7 36.7216 100.871 25.841 18364.7 GPRESSURE: 1086 -2528.09 -63.8832 39.6358 -74.3772 -2848.85 66.3155 42.803 52.0494 -2903.04 ENERGY: 1086 174.3893 565.2469 1699.6152 19.9413 -251685.3616 23571.8649 54.6796 0.0000 0.0000 -225599.6244 0.0000 -225599.6244 -225599.6244 0.0000 18275.3038 -2759.9919 609237.9502 18275.3038 -2759.9919 LINE MINIMIZER BRACKET: DX 0.00146542 4.47689e-06 DU -44.7616 0.0194708 DUDX -60728.9 -193.147 -5.75218 PRESSURE: 1087 18233.5 3.65387 65.1248 25.9603 18227.7 36.7479 100.855 25.8679 18364.6 GPRESSURE: 1087 -2528.12 -63.8715 39.5993 -74.3707 -2848.86 66.3405 42.7867 52.0898 -2903.08 ENERGY: 1087 174.3138 565.2179 1699.6132 19.9366 -251685.1523 23571.7467 54.6801 0.0000 0.0000 -225599.6440 0.0000 -225599.6440 -225599.6440 0.0000 18275.2651 -2760.0229 609237.9502 18275.2651 -2760.0229 LINE MINIMIZER REDUCING GRADIENT FROM 75409.2 TO 75.4092 PRESSURE: 1088 18250.9 6.90705 66.958 29.9238 18270.6 44.2434 103.215 32.6637 18389.7 GPRESSURE: 1088 -2514.97 -62.964 42.8687 -66.9892 -2806.53 71.1357 44.665 60.0162 -2885.31 ENERGY: 1088 189.4925 563.4189 1700.3094 20.2816 -251791.2833 23625.1071 54.4583 0.0000 0.0000 -225638.2155 0.0000 -225638.2155 -225638.2155 0.0000 18303.7283 -2735.6031 609237.9502 18303.7283 -2735.6031 PRESSURE: 1089 18267.3 10.7613 68.0456 34.4903 18309 48.9251 104.83 36.6481 18411.7 GPRESSURE: 1089 -2502.24 -61.3528 46.7605 -59.5049 -2768.04 73.3937 46.7411 66.0233 -2871.75 ENERGY: 1089 278.3479 604.1838 1704.0127 24.6094 -251882.9672 23693.7397 54.4350 0.0000 0.0000 -225523.6388 0.0000 -225523.6388 -225523.6388 0.0000 18329.3385 -2714.0071 609237.9502 18329.3385 -2714.0071 LINE MINIMIZER BRACKET: DX 0.00151946 0.00151946 DU -38.5715 114.577 DUDX -75409.2 25127 127179 PRESSURE: 1090 18246.7 6.03829 66.613 28.8785 18260.4 42.6489 102.738 31.2433 18383.8 GPRESSURE: 1090 -2518.16 -63.2278 41.9863 -68.8743 -2816.66 70.2006 44.1748 58.2338 -2889.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 178.9014 559.8237 1699.8372 19.7910 -251766.2054 23610.4723 54.4950 0.0000 0.0000 -225642.8848 0.0000 -225642.8848 -225642.8848 0.0000 18296.9535 -2741.3835 609237.9502 18296.9535 -2741.3835 LINE MINIMIZER BRACKET: DX 0.00114153 0.000377923 DU -43.2408 4.66929 DUDX -75409.2 -148.375 25127 PRESSURE: 1091 18247.1 6.11897 66.6517 28.9777 18261.5 42.8164 102.791 31.3934 18384.4 GPRESSURE: 1091 -2517.85 -63.2081 42.0698 -68.6932 -2815.63 70.3015 44.2228 58.4156 -2888.92 ENERGY: 1091 179.7551 560.0599 1699.8755 19.8285 -251768.7424 23611.8892 54.4907 0.0000 0.0000 -225642.8436 0.0000 -225642.8436 -225642.8436 0.0000 18297.6369 -2740.7997 609237.9502 18297.6369 -2740.7997 LINE MINIMIZER BRACKET: DX 0.00114153 3.77923e-05 DU -43.2408 0.0411577 DUDX -75409.2 -148.375 2362.8 PRESSURE: 1092 18246.7 6.04258 66.6171 28.8852 18260.5 42.6694 102.744 31.2616 18383.8 GPRESSURE: 1092 -2518.14 -63.2276 41.9961 -68.8605 -2816.55 70.2151 44.1812 58.2573 -2889.3 ENERGY: 1092 178.9848 559.8461 1699.8409 19.7946 -251766.4661 23610.6114 54.4945 0.0000 0.0000 -225642.8938 0.0000 -225642.8938 -225642.8938 0.0000 18297.0189 -2741.3285 609237.9502 18297.0189 -2741.3285 LINE MINIMIZER BRACKET: DX 3.77923e-06 3.40131e-05 DU -0.00897871 0.0501364 DUDX -148.375 102.545 2362.8 PRESSURE: 1093 18246.7 6.04195 66.6212 28.8844 18260.5 42.6614 102.747 31.2543 18383.8 GPRESSURE: 1093 -2518.14 -63.2295 41.9996 -68.8601 -2816.55 70.2085 44.1842 58.2489 -2889.29 ENERGY: 1093 178.9764 559.8439 1699.8406 19.7943 -251766.4113 23610.6000 54.4946 0.0000 0.0000 -225642.8616 0.0000 -225642.8616 -225642.8616 0.0000 18297.0189 -2741.3275 609237.9502 18297.0189 -2741.3275 LINE MINIMIZER BRACKET: DX 3.77923e-07 3.40131e-05 DU -0.0321453 0.0501364 DUDX 77.3234 102.545 2362.8 PRESSURE: 1094 18246.7 6.04259 66.6173 28.8852 18260.5 42.6698 102.744 31.2619 18383.8 GPRESSURE: 1094 -2518.14 -63.2276 41.9964 -68.8606 -2816.55 70.2156 44.1812 58.2576 -2889.3 ENERGY: 1094 178.9848 559.8461 1699.8409 19.7946 -251766.4660 23610.6113 54.4945 0.0000 0.0000 -225642.8937 0.0000 -225642.8937 -225642.8937 0.0000 18297.0188 -2741.3285 609237.9502 18297.0188 -2741.3285 LINE MINIMIZER REDUCING GRADIENT FROM 68291.7 TO 68.2917 PRESSURE: 1095 18268.9 -1.5836 67.7672 21.7236 18260.4 42.9539 104.016 30.5941 18397 GPRESSURE: 1095 -2506.6 -69.3366 39.7571 -68.4973 -2826.44 66.6836 50.7327 68.05 -2894.65 ENERGY: 1095 187.3265 568.8109 1699.1795 19.7189 -251876.2655 23670.0893 54.3469 0.0000 0.0000 -225676.7934 0.0000 -225676.7934 -225676.7934 0.0000 18308.7594 -2742.5648 609237.9502 18308.7594 -2742.5648 PRESSURE: 1096 18288.9 -8.88126 67.5898 14.89 18257.5 42.4533 103.961 29.1393 18405.3 GPRESSURE: 1096 -2498.67 -75.575 36.3812 -67.5171 -2839.02 61.3027 55.8759 76.539 -2905.44 ENERGY: 1096 276.5828 621.4533 1701.5365 25.7205 -251970.7715 23745.0882 54.4361 0.0000 0.0000 -225545.9540 0.0000 -225545.9540 -225545.9540 0.0000 18317.2587 -2747.7078 609237.9502 18317.2587 -2747.7078 LINE MINIMIZER BRACKET: DX 0.00168634 0.00168634 DU -33.8997 130.839 DUDX -68291.7 28432.7 126535 PRESSURE: 1097 18262.7 0.584574 67.587 23.7554 18260.8 43.0018 103.8 30.9209 18393.6 GPRESSURE: 1097 -2509.53 -67.5518 40.5184 -68.7377 -2823.16 67.8779 48.9281 65.2799 -2892.43 ENERGY: 1097 176.4972 561.6038 1699.0753 19.1067 -251845.5799 23651.1497 54.3657 0.0000 0.0000 -225683.7816 0.0000 -225683.7816 -225683.7816 0.0000 18305.7066 -2741.7063 609237.9502 18305.7066 -2741.7063 LINE MINIMIZER BRACKET: DX 0.0011924 0.000493941 DU -40.8879 6.98819 DUDX -68291.7 -219.081 28432.7 PRESSURE: 1098 18263.3 0.366093 67.6156 23.5496 18260.8 42.9998 103.833 30.8911 18394 GPRESSURE: 1098 -2509.22 -67.7304 40.4527 -68.7221 -2823.47 67.7632 49.1176 65.555 -2892.62 ENERGY: 1098 177.2666 562.1441 1699.0737 19.1443 -251848.6996 23652.9893 54.3629 0.0000 0.0000 -225683.7188 0.0000 -225683.7188 -225683.7188 0.0000 18306.0283 -2741.7720 609237.9502 18306.0283 -2741.7720 LINE MINIMIZER BRACKET: DX 0.0011924 4.93941e-05 DU -40.8879 0.0628209 DUDX -68291.7 -219.081 2625.94 PRESSURE: 1099 18262.8 0.558821 67.5965 23.7307 18260.8 42.9959 103.81 30.9126 18393.7 GPRESSURE: 1099 -2509.51 -67.5739 40.5209 -68.7405 -2823.2 67.8625 48.9539 65.304 -2892.45 ENERGY: 1099 176.5710 561.6561 1699.0750 19.1102 -251845.9196 23651.3322 54.3654 0.0000 0.0000 -225683.8096 0.0000 -225683.8096 -225683.8096 0.0000 18305.7346 -2741.7178 609237.9502 18305.7346 -2741.7178 LINE MINIMIZER BRACKET: DX 4.93941e-06 4.44547e-05 DU -0.0280075 0.0908284 DUDX -219.081 65.2716 2625.94 LINE MINIMIZER REDUCING GRADIENT FROM 68451.7 TO 68.4517 PRESSURE: 1100 18295.3 -1.11443 84.8179 22.2984 18308.3 47.302 120.86 34.4797 18411.6 GPRESSURE: 1100 -2487.71 -65.3701 60.9263 -70.529 -2780.94 64.6046 69.3817 68.1072 -2892.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 185.9181 569.4660 1699.3525 21.0709 -251952.7192 23705.2871 54.2290 0.0000 0.0000 -225717.3956 0.0000 -225717.3956 -225717.3956 0.0000 18338.3843 -2720.3484 609237.9502 18338.3843 -2720.3484 PRESSURE: 1101 18325.4 -3.57168 100.703 20.0833 18347.9 52.0709 136.572 38.511 18430.1 GPRESSURE: 1101 -2470.01 -62.6268 79.277 -71.2981 -2744.94 65.4722 87.351 73.8276 -2888.34 ENERGY: 1101 268.3854 619.6369 1701.7623 29.4987 -252044.3832 23772.6283 54.2698 0.0000 0.0000 -225598.2020 0.0000 -225598.2020 -225598.2020 0.0000 18367.7956 -2701.0992 609237.9502 18367.7956 -2701.0992 LINE MINIMIZER BRACKET: DX 0.00158625 0.00158625 DU -33.586 119.194 DUDX -68451.7 26586.7 123611 PRESSURE: 1102 18286.5 -0.606172 80.1717 22.7403 18295.9 46.0649 116.26 33.4472 18406.5 GPRESSURE: 1102 -2493.08 -66.1405 55.7426 -70.2551 -2792.43 64.2267 64.2711 66.4246 -2893.26 ENERGY: 1102 176.0578 562.9878 1699.0230 19.9043 -251924.5190 23688.9815 54.2492 0.0000 0.0000 -225723.3154 0.0000 -225723.3154 -225723.3154 0.0000 18329.6384 -2726.2544 609237.9502 18329.6384 -2726.2544 LINE MINIMIZER BRACKET: DX 0.00114474 0.000441514 DU -39.5058 5.91981 DUDX -68451.7 -171.419 26586.7 PRESSURE: 1103 18287.4 -0.639458 80.6453 22.7119 18297.2 46.1882 116.731 33.5516 18407 GPRESSURE: 1103 -2492.52 -66.0508 56.2663 -70.2715 -2791.25 64.2653 64.7882 66.5953 -2893.17 ENERGY: 1103 176.7895 563.4812 1699.0478 19.9988 -251927.3790 23690.5738 54.2466 0.0000 0.0000 -225723.2413 0.0000 -225723.2413 -225723.2413 0.0000 18330.5311 -2725.6447 609237.9502 18330.5311 -2725.6447 LINE MINIMIZER BRACKET: DX 0.00114474 4.41514e-05 DU -39.5058 0.0741444 DUDX -68451.7 -171.419 2490.03 PRESSURE: 1104 18286.6 -0.598548 80.2175 22.7473 18296 46.074 116.306 33.4555 18406.6 GPRESSURE: 1104 -2493 -66.1204 55.7897 -70.2468 -2792.32 64.227 64.3186 66.4397 -2893.22 ENERGY: 1104 176.1285 563.0357 1699.0254 19.9135 -251924.7718 23689.1461 54.2489 0.0000 0.0000 -225723.2737 0.0000 -225723.2737 -225723.2737 0.0000 18329.7406 -2726.1795 609237.9502 18329.7406 -2726.1795 LINE MINIMIZER BRACKET: DX 0.00114474 4.41514e-06 DU -39.5058 0.0416647 DUDX -68451.7 -171.419 94.6108 PRESSURE: 1105 18286.5 -0.60096 80.1705 22.7452 18295.9 46.0645 116.259 33.447 18406.5 GPRESSURE: 1105 -2493.06 -66.134 55.7412 -70.2492 -2792.4 64.2243 64.2674 66.4253 -2893.25 ENERGY: 1105 176.0649 562.9926 1699.0232 19.9052 -251924.5056 23689.0026 54.2492 0.0000 0.0000 -225723.2679 0.0000 -225723.2679 -225723.2679 0.0000 18329.6581 -2726.2368 609237.9502 18329.6581 -2726.2368 LINE MINIMIZER BRACKET: DX 0.00114474 4.41514e-07 DU -39.5058 0.0474775 DUDX -68451.7 -171.419 -144.898 PRESSURE: 1106 18286.5 -0.606257 80.1717 22.7401 18295.9 46.0648 116.26 33.4473 18406.5 GPRESSURE: 1106 -2493.07 -66.1406 55.7426 -70.2552 -2792.43 64.2266 64.2713 66.4248 -2893.26 ENERGY: 1106 176.0578 562.9878 1699.0230 19.9043 -251924.5185 23688.9815 54.2492 0.0000 0.0000 -225723.3149 0.0000 -225723.3149 -225723.3149 0.0000 18329.6385 -2726.2544 609237.9502 18329.6385 -2726.2544 LINE MINIMIZER REDUCING GRADIENT FROM 60642.8 TO 60.6428 PRESSURE: 1107 18326.2 -1.94489 57.644 21.6801 18343.6 37.7095 93.454 24.1554 18449.4 GPRESSURE: 1107 -2470.94 -66.964 22.9114 -77.6442 -2761.22 47.1937 26.503 53.1128 -2865.23 ENERGY: 1107 192.3839 567.5825 1698.8440 20.3072 -252051.1096 23752.7236 54.1406 0.0000 0.0000 -225765.1279 0.0000 -225765.1279 -225765.1279 0.0000 18373.0609 -2699.1283 609237.9502 18373.0609 -2699.1283 PRESSURE: 1108 18364.1 -2.15006 35.367 21.7509 18390.2 28.4776 70.8981 13.9852 18490.7 GPRESSURE: 1108 -2450.18 -67.348 -10.1171 -84.1607 -2731.59 28.7102 -10.95 38.8733 -2837.89 ENERGY: 1108 280.5622 616.4831 1700.8670 24.9926 -252156.6703 23834.1645 54.2352 0.0000 0.0000 -225645.3656 0.0000 -225645.3656 -225645.3656 0.0000 18414.9809 -2673.2200 609237.9502 18414.9809 -2673.2200 LINE MINIMIZER BRACKET: DX 0.0020153 0.0020153 DU -41.813 119.762 DUDX -60642.8 19232.1 99392.7 PRESSURE: 1109 18316.8 -1.71378 63.0384 21.8447 18332.3 39.8041 98.9161 26.4753 18439.3 GPRESSURE: 1109 -2476.07 -66.8045 30.8527 -75.9138 -2768.52 51.4499 35.5995 56.4324 -2871.86 ENERGY: 1109 181.7805 562.4059 1698.6967 19.8316 -252022.5510 23735.8684 54.1482 0.0000 0.0000 -225769.8198 0.0000 -225769.8198 -225769.8198 0.0000 18362.7984 -2705.4823 609237.9502 18362.7984 -2705.4823 LINE MINIMIZER BRACKET: DX 0.00153057 0.000484723 DU -46.5049 4.69183 DUDX -60642.8 -57.6687 19232.1 LINE MINIMIZER REDUCING GRADIENT FROM 80390.2 TO 80.3902 PRESSURE: 1110 18352.4 1.92755 83.3129 25.5362 18355.1 35.55 119.061 21.1658 18496.3 GPRESSURE: 1110 -2456.9 -67.0079 50.126 -71.8829 -2756.07 40.9115 54.5009 53.6718 -2819.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 185.5309 571.4827 1697.9570 20.1054 -252146.8436 23807.2781 54.1887 0.0000 0.0000 -225810.3008 0.0000 -225810.3008 -225810.3008 0.0000 18401.2406 -2677.3379 609237.9502 18401.2406 -2677.3379 PRESSURE: 1111 18385.3 4.09498 101.858 27.7562 18376.3 29.2799 137.478 13.8433 18551.3 GPRESSURE: 1111 -2439.39 -68.178 67.6013 -68.7017 -2744.55 27.7684 71.6711 49.1298 -2767.02 ENERGY: 1111 271.4028 614.7737 1700.0522 26.5413 -252250.3366 23896.5761 54.4322 0.0000 0.0000 -225686.5583 0.0000 -225686.5583 -225686.5583 0.0000 18437.6257 -2650.3165 609237.9502 18437.6257 -2650.3165 LINE MINIMIZER BRACKET: DX 0.00150807 0.00150807 DU -40.481 123.742 DUDX -80390.2 26990.2 137332 PRESSURE: 1112 18343.7 1.17129 78.397 24.7682 18349.5 36.8078 114.177 22.6874 18482.2 GPRESSURE: 1112 -2461.5 -66.8516 45.4616 -72.7815 -2759.08 43.8141 49.9279 54.5266 -2832.22 ENERGY: 1112 176.8839 565.9668 1697.8864 19.4925 -252117.6721 23787.7934 54.1594 0.0000 0.0000 -225815.4897 0.0000 -225815.4897 -225815.4897 0.0000 18391.8212 -2684.2679 609237.9502 18391.8212 -2684.2679 LINE MINIMIZER BRACKET: DX 0.00113002 0.000378049 DU -45.67 5.18897 DUDX -80390.2 -251.368 26990.2 PRESSURE: 1113 18344.6 1.25465 78.8928 24.8526 18350.1 36.6924 114.671 22.5454 18483.6 GPRESSURE: 1113 -2461.04 -66.8619 45.9332 -72.6836 -2758.78 43.5364 50.3925 54.4528 -2830.91 ENERGY: 1113 177.5162 566.4177 1697.8857 19.5368 -252120.6379 23789.6903 54.1618 0.0000 0.0000 -225815.4294 0.0000 -225815.4294 -225815.4294 0.0000 18392.7674 -2683.5732 609237.9502 18392.7674 -2683.5732 LINE MINIMIZER BRACKET: DX 0.00113002 3.78049e-05 DU -45.67 0.0602938 DUDX -80390.2 -251.368 2459.66 PRESSURE: 1114 18343.8 1.17901 78.4378 24.7757 18349.6 36.7994 114.218 22.6762 18482.4 GPRESSURE: 1114 -2461.44 -66.8544 45.5007 -72.7704 -2759.05 43.7856 49.9658 54.5237 -2832.08 ENERGY: 1114 176.9448 566.0109 1697.8863 19.4967 -252117.8978 23787.9808 54.1596 0.0000 0.0000 -225815.4186 0.0000 -225815.4186 -225815.4186 0.0000 18391.9238 -2684.1908 609237.9502 18391.9238 -2684.1908 LINE MINIMIZER BRACKET: DX 0.00113002 3.78049e-06 DU -45.67 0.0711258 DUDX -80390.2 -251.368 19.7543 LINE MINIMIZER REDUCING GRADIENT FROM 75973.9 TO 75.9739 PRESSURE: 1115 18367.3 14.2836 75.0503 37.5635 18403.7 39.0352 110.953 23.9333 18517.5 GPRESSURE: 1115 -2448.29 -63.1198 44.5211 -62.2317 -2715.03 44.9926 50.0646 55.999 -2798.59 ENERGY: 1115 180.0450 567.6822 1698.4177 20.7419 -252247.0069 23869.3982 54.2275 0.0000 0.0000 -225856.4944 0.0000 -225856.4944 -225856.4944 0.0000 18429.5203 -2653.9713 609237.9502 18429.5203 -2653.9713 PRESSURE: 1116 18389.1 29.1362 71.4997 52.0978 18455.5 37.5443 107.527 21.4624 18551.3 GPRESSURE: 1116 -2437.02 -57.4175 42.696 -49.8139 -2672.45 42.2616 49.0234 54.1473 -2765.98 ENERGY: 1116 262.1007 605.6893 1702.4468 27.5188 -252355.3631 23968.8739 54.4975 0.0000 0.0000 -225734.2361 0.0000 -225734.2361 -225734.2361 0.0000 18465.2999 -2625.1498 609237.9502 18465.2999 -2625.1498 LINE MINIMIZER BRACKET: DX 0.00160352 0.00160352 DU -41.0757 122.258 DUDX -75973.9 25039.5 127844 PRESSURE: 1117 18361.7 10.8855 75.9009 34.2439 18390.6 38.8349 111.773 23.9755 18509 GPRESSURE: 1117 -2451.31 -64.2335 44.8482 -65.0178 -2725.68 45.0717 50.1437 55.9304 -2806.76 ENERGY: 1117 171.9745 563.8274 1697.9223 19.9195 -252217.0283 23847.6974 54.1919 0.0000 0.0000 -225861.4953 0.0000 -225861.4953 -225861.4953 0.0000 18420.4480 -2661.2487 609237.9502 18420.4480 -2661.2487 LINE MINIMIZER BRACKET: DX 0.0012072 0.000396317 DU -46.0767 5.00098 DUDX -75973.9 -174.404 25039.5 PRESSURE: 1118 18362.3 11.2234 75.8147 34.5733 18392 38.857 111.69 23.9722 18509.9 GPRESSURE: 1118 -2451 -64.1256 44.8169 -64.7427 -2724.61 45.0658 50.1361 55.9333 -2805.93 ENERGY: 1118 172.5643 564.1075 1697.9616 19.9865 -252220.0747 23849.8207 54.1949 0.0000 0.0000 -225861.4393 0.0000 -225861.4393 -225861.4393 0.0000 18421.3660 -2660.5111 609237.9502 18421.3660 -2660.5111 LINE MINIMIZER BRACKET: DX 0.0012072 3.96317e-05 DU -46.0767 0.0560566 DUDX -75973.9 -174.404 2334.62 PRESSURE: 1119 18361.7 10.9264 75.8857 34.2841 18390.8 38.8319 111.758 23.9701 18509.1 GPRESSURE: 1119 -2451.29 -64.2175 44.8386 -64.9812 -2725.57 45.0658 50.1353 55.9282 -2806.66 ENERGY: 1119 172.0313 563.8544 1697.9261 19.9261 -252217.3391 23847.9119 54.1922 0.0000 0.0000 -225861.4971 0.0000 -225861.4971 -225861.4971 0.0000 18420.5423 -2661.1731 609237.9502 18420.5423 -2661.1731 LINE MINIMIZER BRACKET: DX 3.96317e-06 3.56686e-05 DU -0.00181497 0.0578716 DUDX -174.404 76.0052 2334.62 PRESSURE: 1120 18361.7 10.9233 75.8833 34.2796 18390.8 38.8254 111.754 23.9649 18509.1 GPRESSURE: 1120 -2451.19 -63.8127 46.0331 -64.2209 -2730.49 44.862 49.1714 54.4552 -2809.74 TIMING: 1120 CPU: 3.70344, 0.00314061/step Wall: 3.70344, 0.00314061/step, 0.000767705 hours remaining, 215.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 172.0256 563.8517 1697.9257 19.9254 -252217.3035 23847.8909 54.1921 0.0000 0.0000 -225861.4920 0.0000 -225861.4920 -225861.4920 0.0000 18420.5326 -2663.8073 609237.9502 18420.5326 -2663.8073 LINE MINIMIZER BRACKET: DX 3.96317e-07 3.56686e-05 DU -0.00512957 0.0578716 DUDX 50.9148 76.0052 2334.62 PRESSURE: 1121 18361.7 10.9267 75.8878 34.2836 18390.8 38.8315 111.758 23.9711 18509.1 GPRESSURE: 1121 -2451.19 -63.8124 46.039 -64.2174 -2730.47 44.8693 49.1741 54.4623 -2809.73 ENERGY: 1121 172.0313 563.8544 1697.9261 19.9261 -252217.3354 23847.9122 54.1922 0.0000 0.0000 -225861.4931 0.0000 -225861.4931 -225861.4931 0.0000 18420.5419 -2663.7992 609237.9502 18420.5419 -2663.7992 LINE MINIMIZER REDUCING GRADIENT FROM 69212.6 TO 69.2126 PRESSURE: 1122 18420.3 17.3989 54.065 40.4832 18416.4 33.5783 90.1373 17.7237 18542.1 GPRESSURE: 1122 -2392.21 -62.6572 24.4386 -61.9374 -2726.92 36.3611 28.1866 44.403 -2790.53 ENERGY: 1122 194.3341 565.0278 1698.5593 20.0193 -252354.1749 23935.4358 54.3017 0.0000 0.0000 -225886.4969 0.0000 -225886.4969 -225886.4969 0.0000 18459.5949 -2636.5501 609237.9502 18459.5949 -2636.5501 PRESSURE: 1123 18472.6 22.0025 31.6853 44.8141 18439.8 26.8403 67.9527 9.99634 18574.5 GPRESSURE: 1123 -2340.14 -63.1654 2.5615 -60.0487 -2723.95 26.5881 7.12525 33.9595 -2771.99 ENERGY: 1123 311.6247 622.1562 1702.0185 23.4160 -252470.1804 24041.7727 54.6478 0.0000 0.0000 -225714.5445 0.0000 -225714.5445 -225714.5445 0.0000 18495.6108 -2612.0279 609237.9502 18495.6108 -2612.0279 LINE MINIMIZER BRACKET: DX 0.00177198 0.00177198 DU -25.0038 171.952 DUDX -69212.6 41167.5 152209 PRESSURE: 1124 18399.4 15.194 62.2539 38.3785 18407.2 35.6948 98.2504 20.2106 18529.9 GPRESSURE: 1124 -2413.26 -62.9222 32.5358 -62.6771 -2727.94 39.6871 35.9901 48.1388 -2797.52 ENERGY: 1124 174.9751 557.9124 1697.9642 19.6173 -252305.6331 23900.8106 54.2332 0.0000 0.0000 -225900.1202 0.0000 -225900.1202 -225900.1202 0.0000 18445.4848 -2646.2416 609237.9502 18445.4848 -2646.2416 LINE MINIMIZER BRACKET: DX 0.00111215 0.000659825 DU -38.6271 13.6233 DUDX -69212.6 -324.519 41167.5 PRESSURE: 1125 18401.5 15.4347 61.4483 38.6092 18408.1 35.4903 97.4528 19.9694 18531.1 GPRESSURE: 1125 -2411.09 -62.8807 31.7382 -62.5914 -2727.84 39.3639 35.2184 47.7624 -2796.82 ENERGY: 1125 176.3182 558.2549 1698.0040 19.6374 -252310.6165 23904.1540 54.2386 0.0000 0.0000 -225900.0095 0.0000 -225900.0095 -225900.0095 0.0000 18446.9144 -2645.2518 609237.9502 18446.9144 -2645.2518 LINE MINIMIZER BRACKET: DX 0.00111215 6.59825e-05 DU -38.6271 0.110684 DUDX -69212.6 -324.519 3796.52 PRESSURE: 1126 18399.6 15.2268 62.1723 38.4103 18407.3 35.675 98.1702 20.1869 18530 GPRESSURE: 1126 -2413.03 -62.9069 32.4553 -62.6601 -2727.93 39.6557 35.9093 48.0992 -2797.44 ENERGY: 1126 175.1035 557.9431 1697.9680 19.6191 -252306.0966 23901.1449 54.2337 0.0000 0.0000 -225900.0842 0.0000 -225900.0842 -225900.0842 0.0000 18445.6367 -2646.1348 609237.9502 18445.6367 -2646.1348 LINE MINIMIZER BRACKET: DX 0.00111215 6.59825e-06 DU -38.6271 0.0359894 DUDX -69212.6 -324.519 87.3873 PRESSURE: 1127 18399.4 15.1988 62.2507 38.3835 18407.2 35.6916 98.2476 20.2055 18529.9 GPRESSURE: 1127 -2413.23 -62.919 32.5305 -62.6746 -2727.95 39.681 35.9874 48.1343 -2797.5 ENERGY: 1127 174.9879 557.9154 1697.9646 19.6175 -252305.6547 23900.8442 54.2333 0.0000 0.0000 -225900.0918 0.0000 -225900.0918 -225900.0918 0.0000 18445.5047 -2646.2264 609237.9502 18445.5047 -2646.2264 LINE MINIMIZER BRACKET: DX 0.00111215 6.59825e-07 DU -38.6271 0.0284297 DUDX -69212.6 -324.519 -283.552 PRESSURE: 1128 18399.4 15.1941 62.2537 38.3785 18407.2 35.695 98.2503 20.2106 18529.9 GPRESSURE: 1128 -2413.26 -62.9222 32.5356 -62.677 -2727.94 39.6874 35.99 48.1388 -2797.52 ENERGY: 1128 174.9751 557.9124 1697.9642 19.6173 -252305.6325 23900.8105 54.2332 0.0000 0.0000 -225900.1197 0.0000 -225900.1197 -225900.1197 0.0000 18445.4849 -2646.2415 609237.9502 18445.4849 -2646.2415 LINE MINIMIZER REDUCING GRADIENT FROM 61475.3 TO 61.4753 PRESSURE: 1129 18415.5 17.523 68.4307 40.5317 18464 51.1772 104.884 34.7995 18582.3 GPRESSURE: 1129 -2406.77 -57.9082 47.7785 -55.7469 -2678.97 59.567 46.4172 66.8655 -2759.62 ENERGY: 1129 191.9913 569.0254 1698.8479 19.3603 -252450.7468 23988.4570 54.4988 0.0000 0.0000 -225928.5662 0.0000 -225928.5662 -225928.5662 0.0000 18487.2582 -2615.1216 609237.9502 18487.2582 -2615.1216 PRESSURE: 1130 18429.8 18.0848 73.0706 40.9157 18517.1 64.6741 109.982 47.4099 18634.5 GPRESSURE: 1130 -2402.21 -54.5906 61.6852 -49.7832 -2634.21 78.3193 56.0334 85.3477 -2723.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 292.0627 634.9106 1702.0800 23.7014 -252574.9131 24095.1602 54.9777 0.0000 0.0000 -225772.0206 0.0000 -225772.0206 -225772.0206 0.0000 18527.1222 -2586.7010 609237.9502 18527.1222 -2586.7010 LINE MINIMIZER BRACKET: DX 0.00196227 0.00196227 DU -28.4465 156.546 DUDX -61475.3 32464 126313 PRESSURE: 1131 18410.2 16.9172 66.501 39.9868 18444.9 46.0396 102.795 29.9712 18564.2 GPRESSURE: 1131 -2408.64 -59.484 42.6624 -57.984 -2695.34 52.801 42.9428 60.3385 -2772.36 ENERGY: 1131 176.6349 558.8447 1698.2600 18.9049 -252403.0059 23956.1549 54.3828 0.0000 0.0000 -225939.8236 0.0000 -225939.8236 -225939.8236 0.0000 18473.1061 -2625.4436 609237.9502 18473.1061 -2625.4436 LINE MINIMIZER BRACKET: DX 0.00128401 0.000678262 DU -39.704 11.2574 DUDX -61475.3 -247.887 32464 PRESSURE: 1132 18410.8 16.9822 66.7125 40.0445 18446.9 46.5637 103.022 30.4652 18566 GPRESSURE: 1132 -2408.43 -59.3263 43.1887 -57.7591 -2693.67 53.4843 43.3015 60.9838 -2771.06 ENERGY: 1132 177.7190 559.5440 1698.3051 18.9252 -252407.8656 23959.2879 54.3933 0.0000 0.0000 -225939.6912 0.0000 -225939.6912 -225939.6912 0.0000 18474.5372 -2624.3852 609237.9502 18474.5372 -2624.3852 LINE MINIMIZER BRACKET: DX 0.00128401 6.78262e-05 DU -39.704 0.132423 DUDX -61475.3 -247.887 3003.2 PRESSURE: 1133 18410.3 16.9278 66.5181 39.9961 18445.1 46.0886 102.814 30.0182 18564.4 GPRESSURE: 1133 -2408.63 -59.4674 42.7112 -57.9595 -2695.17 52.8664 42.9739 60.3982 -2772.22 ENERGY: 1133 176.7388 558.9117 1698.2644 18.9067 -252403.5246 23956.4697 54.3839 0.0000 0.0000 -225939.8495 0.0000 -225939.8495 -225939.8495 0.0000 18473.2436 -2625.3426 609237.9502 18473.2436 -2625.3426 LINE MINIMIZER BRACKET: DX 6.78262e-06 6.10435e-05 DU -0.0258579 0.158281 DUDX -247.887 77.3119 3003.2 PRESSURE: 1134 18410.3 16.9258 66.5236 39.994 18445.1 46.0838 102.819 30.0133 18564.3 GPRESSURE: 1134 -2408.62 -59.4675 42.7158 -57.9638 -2695.2 52.8611 42.9777 60.3942 -2772.24 ENERGY: 1134 176.7283 558.9049 1698.2640 18.9065 -252403.4695 23956.4365 54.3838 0.0000 0.0000 -225939.8454 0.0000 -225939.8454 -225939.8454 0.0000 18473.2300 -2625.3535 609237.9502 18473.2300 -2625.3535 LINE MINIMIZER BRACKET: DX 6.78262e-07 6.10435e-05 DU -0.0040483 0.158281 DUDX 44.8461 77.3119 3003.2 PRESSURE: 1135 18410.3 16.9277 66.5179 39.9961 18445.1 46.0887 102.814 30.0184 18564.4 GPRESSURE: 1135 -2408.63 -59.4675 42.711 -57.9594 -2695.17 52.8666 42.974 60.3983 -2772.22 ENERGY: 1135 176.7388 558.9117 1698.2644 18.9067 -252403.5247 23956.4698 54.3839 0.0000 0.0000 -225939.8495 0.0000 -225939.8495 -225939.8495 0.0000 18473.2435 -2625.3427 609237.9502 18473.2435 -2625.3427 LINE MINIMIZER REDUCING GRADIENT FROM 69593.5 TO 69.5935 PRESSURE: 1136 18442.2 24.8419 42.3209 47.7108 18495.2 51.2047 78.8794 34.1594 18594.7 GPRESSURE: 1136 -2385.88 -53.3038 21.202 -47.14 -2655.32 61.6332 14.924 64.6645 -2763.93 ENERGY: 1136 183.6024 570.9228 1698.6990 19.4700 -252550.7085 24047.4865 54.6132 0.0000 0.0000 -225975.9146 0.0000 -225975.9146 -225975.9146 0.0000 18510.7326 -2601.7135 609237.9502 18510.7326 -2601.7135 PRESSURE: 1137 18475 30.6823 19.2322 53.3493 18545.3 56.5035 56.0536 38.4909 18623.4 GPRESSURE: 1137 -2361.83 -49.0655 1.48388 -38.334 -2613.94 69.8914 -10.8436 69.1098 -2755.07 ENERGY: 1137 273.3458 619.4003 1701.4983 22.9530 -252674.9395 24157.9546 55.0240 0.0000 0.0000 -225844.7634 0.0000 -225844.7634 -225844.7634 0.0000 18547.8753 -2576.9459 609237.9502 18547.8753 -2576.9459 LINE MINIMIZER BRACKET: DX 0.00170662 0.00170662 DU -36.065 131.151 DUDX -69593.5 27507 125985 PRESSURE: 1138 18433.3 22.825 49.055 45.75 18481.1 49.7197 85.5383 32.9503 18586.4 GPRESSURE: 1138 -2392.33 -54.8354 27.1118 -50.0275 -2666.71 59.1938 22.6551 63.3785 -2766.23 ENERGY: 1138 173.2801 563.7449 1698.3228 19.0003 -252511.3317 24019.9033 54.5299 0.0000 0.0000 -225982.5503 0.0000 -225982.5503 -225982.5503 0.0000 18500.2443 -2608.4193 609237.9502 18500.2443 -2608.4193 LINE MINIMIZER BRACKET: DX 0.00122405 0.000482571 DU -42.7008 6.63579 DUDX -69593.5 -171.626 27507 PRESSURE: 1139 18434.2 23.0316 48.3726 45.9507 18482.5 49.8758 84.8638 33.0794 18587.2 GPRESSURE: 1139 -2391.68 -54.6751 26.5045 -49.7378 -2665.57 59.4507 21.872 63.5121 -2766 ENERGY: 1139 174.0143 564.3221 1698.3515 19.0365 -252515.3200 24022.5928 54.5376 0.0000 0.0000 -225982.4651 0.0000 -225982.4651 -225982.4651 0.0000 18501.2989 -2607.7484 609237.9502 18501.2989 -2607.7484 LINE MINIMIZER BRACKET: DX 0.00122405 4.82571e-05 DU -42.7008 0.0852054 DUDX -69593.5 -171.626 2583.03 PRESSURE: 1140 18433.3 22.8453 48.9959 45.7697 18481.2 49.7318 85.4792 32.959 18586.4 GPRESSURE: 1140 -2388.15 -55.4789 26.2244 -51.0011 -2669.24 59.8024 24.1242 64.1272 -2769.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 173.3506 563.8013 1698.3256 19.0038 -252511.7689 24020.1614 54.5307 0.0000 0.0000 -225982.5955 0.0000 -225982.5955 -225982.5955 0.0000 18500.3360 -2609.0845 609237.9502 18500.3360 -2609.0845 LINE MINIMIZER BRACKET: DX 4.82571e-06 4.34314e-05 DU -0.045128 0.130333 DUDX -171.626 103.772 2583.03 PRESSURE: 1141 18433.3 22.8404 49.0054 45.7646 18481.2 49.7361 85.4884 32.9646 18586.4 GPRESSURE: 1141 -2388.14 -55.483 26.2333 -51.0105 -2669.24 59.8064 24.1344 64.133 -2769.85 ENERGY: 1141 173.3435 563.7956 1698.3253 19.0034 -252511.6856 24020.1423 54.5306 0.0000 0.0000 -225982.5447 0.0000 -225982.5447 -225982.5447 0.0000 18500.3384 -2609.0787 609237.9502 18500.3384 -2609.0787 LINE MINIMIZER BRACKET: DX 4.82571e-07 4.34314e-05 DU -0.0507259 0.130333 DUDX 76.1918 103.772 2583.03 PRESSURE: 1142 18433.3 22.8455 48.9959 45.7697 18481.2 49.7318 85.4792 32.9598 18586.4 GPRESSURE: 1142 -2388.15 -55.4786 26.2244 -51.0011 -2669.24 59.8024 24.1242 64.1279 -2769.86 ENERGY: 1142 173.3506 563.8013 1698.3256 19.0038 -252511.7691 24020.1613 54.5307 0.0000 0.0000 -225982.5959 0.0000 -225982.5959 -225982.5959 0.0000 18500.3361 -2609.0844 609237.9502 18500.3361 -2609.0844 LINE MINIMIZER REDUCING GRADIENT FROM 75445.9 TO 75.4459 PRESSURE: 1143 18499.6 29.4313 51.9614 51.859 18518.6 49.1706 87.9615 31.5669 18650.3 GPRESSURE: 1143 -2325.03 -46.6204 33.0836 -42.7709 -2648.55 56.9155 26.7288 54.8458 -2721.2 ENERGY: 1143 185.5329 567.6440 1697.7558 19.3142 -252659.4370 24111.9392 54.6484 0.0000 0.0000 -226022.6024 0.0000 -226022.6024 -226022.6024 0.0000 18556.1581 -2564.9249 609237.9502 18556.1581 -2564.9249 PRESSURE: 1144 18565 35.1557 53.903 57.087 18555 47.119 89.416 28.6819 18717 GPRESSURE: 1144 -2261.11 -38.9431 39.8293 -35.7841 -2627.84 51.9299 29.1488 44.032 -2668.91 ENERGY: 1144 269.3091 611.9259 1699.6434 22.4684 -252781.9382 24223.7573 54.9686 0.0000 0.0000 -225899.8654 0.0000 -225899.8654 -225899.8654 0.0000 18612.3558 -2519.2845 609237.9502 18612.3558 -2519.2845 LINE MINIMIZER BRACKET: DX 0.00159284 0.00159284 DU -40.0065 122.737 DUDX -75445.9 25593.5 129051 PRESSURE: 1145 18483 27.8205 51.3052 50.3745 18509.3 49.4538 87.428 32.059 18634 GPRESSURE: 1145 -2340.93 -48.78 31.3412 -44.7512 -2653.69 57.8615 26.1049 57.3114 -2733.74 ENERGY: 1145 175.6822 562.8373 1697.6759 18.9793 -252624.5006 24087.0201 54.5997 0.0000 0.0000 -226027.7062 0.0000 -226027.7062 -226027.7062 0.0000 18542.1029 -2576.1222 609237.9502 18542.1029 -2576.1222 LINE MINIMIZER BRACKET: DX 0.00119088 0.000401956 DU -45.1103 5.10378 DUDX -75445.9 -218.953 25593.5 PRESSURE: 1146 18484.6 27.9931 51.3773 50.5334 18510.3 49.4375 87.4871 32.0215 18635.6 GPRESSURE: 1146 -2339.36 -48.5521 31.5199 -44.5407 -2653.18 57.7844 26.1658 57.0768 -2732.5 ENERGY: 1146 176.4615 563.1971 1697.6767 19.0048 -252628.1080 24089.4517 54.6040 0.0000 0.0000 -226027.7123 0.0000 -226027.7123 -226027.7123 0.0000 18543.4959 -2575.0166 609237.9502 18543.4959 -2575.0166 LINE MINIMIZER BRACKET: DX 4.01956e-05 0.00036176 DU -0.00605254 5.10983 DUDX -218.953 2347.37 25593.5 PRESSURE: 1147 18483.8 27.9116 51.3463 50.4576 18509.8 49.444 87.4627 32.0397 18634.8 GPRESSURE: 1147 -2340.1 -48.6589 31.4363 -44.6404 -2653.43 57.8203 26.1412 57.1894 -2733.09 ENERGY: 1147 176.0896 563.0248 1697.6761 18.9926 -252626.4236 24088.3068 54.6019 0.0000 0.0000 -226027.7317 0.0000 -226027.7317 -226027.7317 0.0000 18542.8390 -2575.5388 609237.9502 18542.8390 -2575.5388 LINE MINIMIZER BRACKET: DX 2.13093e-05 1.88863e-05 DU -0.0254871 0.0194346 DUDX -218.953 1141.35 2347.37 PRESSURE: 1148 18483.6 27.886 51.3322 50.4357 18509.7 49.4484 87.4496 32.0456 18634.6 GPRESSURE: 1148 -2340.32 -48.693 31.4099 -44.6691 -2653.49 57.8304 26.1263 57.2219 -2733.25 ENERGY: 1148 175.9890 562.9784 1697.6760 18.9893 -252625.9648 24087.9885 54.6014 0.0000 0.0000 -226027.7422 0.0000 -226027.7422 -226027.7422 0.0000 18542.6554 -2575.6845 609237.9502 18542.6554 -2575.6845 LINE MINIMIZER BRACKET: DX 1.61067e-05 5.20263e-06 DU -0.0359954 0.0105082 DUDX -218.953 809.071 1141.35 PRESSURE: 1149 18483.5 27.8755 51.3336 50.4243 18509.6 49.4443 87.4511 32.0433 18634.5 GPRESSURE: 1149 -2340.41 -48.707 31.4064 -44.6848 -2653.54 57.8342 26.129 57.2286 -2733.33 ENERGY: 1149 175.9478 562.9594 1697.6760 18.9880 -252625.8368 24087.8595 54.6011 0.0000 0.0000 -226027.8050 0.0000 -226027.8050 -226027.8050 0.0000 18542.5663 -2575.7587 609237.9502 18542.5663 -2575.7587 LINE MINIMIZER BRACKET: DX 1.39661e-05 2.1406e-06 DU -0.0987791 0.0627837 DUDX -218.953 672.456 809.071 PRESSURE: 1150 18483.5 27.8684 51.3334 50.4171 18509.6 49.4506 87.4515 32.0499 18634.5 GPRESSURE: 1150 -2340.45 -48.7159 31.4028 -44.6926 -2653.54 57.8436 26.1272 57.2443 -2733.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 175.9210 562.9471 1697.6760 18.9871 -252625.6450 24087.7746 54.6010 0.0000 0.0000 -226027.7383 0.0000 -226027.7383 -226027.7383 0.0000 18542.5295 -2575.7850 609237.9502 18542.5295 -2575.7850 LINE MINIMIZER BRACKET: DX 1.39661e-06 2.1406e-06 DU -0.0667011 0.0627837 DUDX 583.236 672.456 809.071 PRESSURE: 1151 18483.5 27.8754 51.3333 50.4242 18509.6 49.4444 87.4511 32.0432 18634.5 GPRESSURE: 1151 -2340.41 -48.7071 31.4061 -44.6849 -2653.54 57.8342 26.129 57.2285 -2733.33 ENERGY: 1151 175.9478 562.9594 1697.6760 18.9880 -252625.8368 24087.8595 54.6011 0.0000 0.0000 -226027.8051 0.0000 -226027.8051 -226027.8051 0.0000 18542.5662 -2575.7588 609237.9502 18542.5662 -2575.7588 LINE MINIMIZER REDUCING GRADIENT FROM 72094.8 TO 72.0948 PRESSURE: 1152 18492.6 32.0164 50.5306 53.7608 18585.7 64.0478 85.6113 46.1748 18705.7 GPRESSURE: 1152 -2347.78 -40.6648 28.4194 -46.7573 -2592.33 67.4385 23.2856 61.3465 -2669.48 ENERGY: 1152 193.6376 564.1977 1697.8195 20.3985 -252780.4299 24189.6349 54.7149 0.0000 0.0000 -226060.0267 0.0000 -226060.0267 -226060.0267 0.0000 18594.6785 -2536.5296 609237.9502 18594.6785 -2536.5296 PRESSURE: 1153 18502.6 35.2099 50.8685 56.1501 18661.4 76.3644 84.9169 58.0222 18777.2 GPRESSURE: 1153 -2353.36 -32.7814 28.0379 -48.4378 -2531.42 75.2318 22.7909 63.7293 -2604.52 ENERGY: 1153 290.0457 613.6687 1701.5135 26.6936 -252907.8646 24313.4358 55.0543 0.0000 0.0000 -225907.4531 0.0000 -225907.4531 -225907.4531 0.0000 18647.0888 -2496.4343 609237.9502 18647.0888 -2496.4343 LINE MINIMIZER BRACKET: DX 0.00172327 0.00172327 DU -32.2216 152.574 DUDX -72094.8 34777.4 142567 PRESSURE: 1154 18489.7 30.7611 50.6911 52.767 18561.1 59.5264 86.1102 41.8079 18682.6 GPRESSURE: 1154 -2345.4 -43.2765 29.0988 -46.0646 -2612.12 64.5313 24.0079 60.2149 -2690.23 ENERGY: 1154 179.1939 558.4008 1697.3514 19.3993 -252733.0922 24154.2767 54.6533 0.0000 0.0000 -226069.8168 0.0000 -226069.8168 -226069.8168 0.0000 18577.7907 -2549.2493 609237.9502 18577.7907 -2549.2493 LINE MINIMIZER BRACKET: DX 0.00116291 0.000560361 DU -42.0118 9.79014 DUDX -72094.8 -308.827 34777.4 PRESSURE: 1155 18490 30.9041 50.6627 52.883 18563.5 59.9854 86.0492 42.2496 18684.9 GPRESSURE: 1155 -2345.66 -43.0089 29.0046 -46.1176 -2610.14 64.8298 23.9182 60.3345 -2688.13 ENERGY: 1155 180.2616 558.7363 1697.3797 19.4756 -252737.9566 24157.7128 54.6584 0.0000 0.0000 -226069.7323 0.0000 -226069.7323 -226069.7323 0.0000 18579.4810 -2547.9764 609237.9502 18579.4810 -2547.9764 LINE MINIMIZER BRACKET: DX 0.00116291 5.60361e-05 DU -42.0118 0.084535 DUDX -72094.8 -308.827 3175.51 PRESSURE: 1156 18489.7 30.7727 50.6935 52.7752 18561.3 59.5707 86.1097 41.8486 18682.8 GPRESSURE: 1156 -2345.43 -43.2553 29.0971 -46.0718 -2611.92 64.5594 24.0041 60.2242 -2690 ENERGY: 1156 179.2969 558.4320 1697.3541 19.4067 -252733.5656 24154.6232 54.6538 0.0000 0.0000 -226069.7989 0.0000 -226069.7989 -226069.7989 0.0000 18577.9661 -2549.1161 609237.9502 18577.9661 -2549.1161 LINE MINIMIZER BRACKET: DX 0.00116291 5.60361e-06 DU -42.0118 0.0179085 DUDX -72094.8 -308.827 39.2112 LINE MINIMIZER REDUCING GRADIENT FROM 64864.2 TO 64.8642 PRESSURE: 1157 18534.3 35.6566 47.7146 56.977 18597.8 54.8692 82.2065 36.9773 18707.7 GPRESSURE: 1157 -2310.59 -39.6091 20.2815 -49.8313 -2590.13 50.4027 13.555 42.3288 -2683.33 ENERGY: 1157 185.6610 573.8438 1697.2003 20.5630 -252876.8936 24250.6518 54.8816 0.0000 0.0000 -226094.0922 0.0000 -226094.0922 -226094.0922 0.0000 18613.2779 -2528.0181 609237.9502 18613.2779 -2528.0181 PRESSURE: 1158 18576.7 38.1558 44.2194 58.7911 18629.3 49.8455 77.7911 31.7895 18731.9 GPRESSURE: 1158 -2277.02 -36.8635 12.2281 -53.639 -2573.26 35.1662 4.14434 23.4879 -2677.41 ENERGY: 1158 284.3099 637.0297 1699.2187 26.3016 -252997.3726 24364.8457 55.3587 0.0000 0.0000 -225930.3082 0.0000 -225930.3082 -225930.3082 0.0000 18645.9855 -2509.2277 609237.9502 18645.9855 -2509.2277 LINE MINIMIZER BRACKET: DX 0.00181394 0.00181394 DU -24.2932 163.784 DUDX -64864.2 38379.6 142341 PRESSURE: 1159 18518.1 34.1554 48.9589 55.7275 18584.9 56.6587 83.7953 38.8321 18698.7 GPRESSURE: 1159 -2323.15 -40.8566 23.4244 -48.3756 -2597.54 55.8004 17.3926 49.1298 -2685.67 ENERGY: 1159 172.5360 562.2472 1696.9917 19.6228 -252826.3166 24213.0982 54.7682 0.0000 0.0000 -226107.0526 0.0000 -226107.0526 -226107.0526 0.0000 18600.5993 -2535.4536 609237.9502 18600.5993 -2535.4536 LINE MINIMIZER BRACKET: DX 0.00114159 0.000672353 DU -37.2536 12.9604 DUDX -64864.2 -299.502 38379.6 PRESSURE: 1160 18519.7 34.3204 48.8433 55.8668 18586.3 56.4808 83.6459 38.6478 18699.6 GPRESSURE: 1160 -2325.94 -36.6719 17.3386 -43.8343 -2591.04 59.5134 17.3781 51.5718 -2689.12 TIMING: 1160 CPU: 3.82867, 0.00313077/step Wall: 3.82867, 0.00313077/step, 0.000730513 hours remaining, 215.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 173.2750 563.0758 1696.9975 19.6890 -252831.5491 24216.7402 54.7780 0.0000 0.0000 -226106.9935 0.0000 -226106.9935 -226106.9935 0.0000 18601.8783 -2535.3674 609237.9502 18601.8783 -2535.3674 LINE MINIMIZER BRACKET: DX 0.00114159 6.72353e-05 DU -37.2536 0.0590177 DUDX -64864.2 -299.502 3537.05 PRESSURE: 1161 18518.3 34.1924 48.9468 55.7621 18585.1 56.6354 83.779 38.8065 18698.8 GPRESSURE: 1161 -2327.05 -36.768 17.6214 -43.6892 -2591.71 59.98 17.7199 52.1547 -2689.32 ENERGY: 1161 172.6230 562.3488 1696.9922 19.6309 -252826.9822 24213.5611 54.7694 0.0000 0.0000 -226107.0567 0.0000 -226107.0567 -226107.0567 0.0000 18600.7604 -2536.0267 609237.9502 18600.7604 -2536.0267 LINE MINIMIZER BRACKET: DX 8.5524e-06 5.86829e-05 DU -0.00413531 0.063153 DUDX -299.502 188.189 3537.05 PRESSURE: 1162 18518.3 34.1816 48.9435 55.7504 18585.1 56.6376 83.775 38.81 18698.8 GPRESSURE: 1162 -2327.08 -36.783 17.6227 -43.6956 -2591.73 59.99 17.7197 52.1661 -2689.33 ENERGY: 1162 172.6106 562.3345 1696.9922 19.6297 -252826.9153 24213.4939 54.7693 0.0000 0.0000 -226107.0851 0.0000 -226107.0851 -226107.0851 0.0000 18600.7322 -2536.0453 609237.9502 18600.7322 -2536.0453 LINE MINIMIZER BRACKET: DX 7.35437e-06 1.19803e-06 DU -0.0325337 0.0283984 DUDX -299.502 119.63 188.189 PRESSURE: 1163 18518.3 34.1766 48.9361 55.7471 18585.1 56.6428 83.7686 38.8152 18698.8 GPRESSURE: 1163 -2327.1 -36.788 17.6169 -43.6929 -2591.74 59.9975 17.7171 52.1759 -2689.33 ENERGY: 1163 172.6031 562.3258 1696.9921 19.6290 -252826.8726 24213.4535 54.7691 0.0000 0.0000 -226107.0999 0.0000 -226107.0999 -226107.0999 0.0000 18600.7159 -2536.0568 609237.9502 18600.7159 -2536.0568 LINE MINIMIZER BRACKET: DX 6.61893e-06 7.35437e-07 DU -0.0473415 0.0148078 DUDX -299.502 78.0253 119.63 PRESSURE: 1164 18518.2 34.1774 48.9408 55.748 18585.1 56.6435 83.7738 38.8161 18698.8 GPRESSURE: 1164 -2327.11 -36.7868 17.6249 -43.6895 -2591.75 60.0001 17.7234 52.1822 -2689.34 ENERGY: 1164 172.5963 562.3179 1696.9921 19.6284 -252826.8281 24213.4197 54.7691 0.0000 0.0000 -226107.1047 0.0000 -226107.1047 -226107.1047 0.0000 18600.7031 -2536.0638 609237.9502 18600.7031 -2536.0638 LINE MINIMIZER BRACKET: DX 5.95704e-06 6.61893e-07 DU -0.0520962 0.00475466 DUDX -299.502 40.2331 78.0253 LINE MINIMIZER REDUCING GRADIENT FROM 60659.5 TO 60.6595 PRESSURE: 1165 18560.1 34.7395 68.779 55.4339 18622.2 48.2667 102.868 30.4787 18732 GPRESSURE: 1165 -2291.51 -34.8766 40.874 -49.1162 -2566.65 45.5431 37.6696 39.397 -2669.85 ENERGY: 1165 201.7125 579.0192 1698.2649 21.2203 -252981.5047 24305.9199 55.0350 0.0000 0.0000 -226120.3329 0.0000 -226120.3329 -226120.3329 0.0000 18638.1018 -2509.3361 609237.9502 18638.1018 -2509.3361 PRESSURE: 1166 18597.4 33.5282 90.1905 53.3477 18651.9 37.3577 123.535 19.611 18761.7 GPRESSURE: 1166 -2260.21 -34.9575 65.764 -56.0134 -2549.84 28.0009 59.2411 23.9682 -2655.48 ENERGY: 1166 341.1734 649.4457 1703.9008 31.2544 -253111.3791 24417.0461 55.5411 0.0000 0.0000 -225913.0176 0.0000 -225913.0176 -225913.0176 0.0000 18670.3593 -2488.5096 609237.9502 18670.3593 -2488.5096 LINE MINIMIZER BRACKET: DX 0.00201632 0.00201632 DU -13.2283 207.315 DUDX -60659.5 47973.7 158413 PRESSURE: 1167 18542.3 34.7454 59.909 55.8267 18606.9 52.2222 94.3237 34.4157 18718 GPRESSURE: 1167 -2306.5 -35.4494 30.4169 -46.4877 -2576.63 52.2863 28.7172 45.349 -2677.7 ENERGY: 1167 175.2537 564.9089 1697.1658 19.5140 -252916.4417 24263.1255 54.8884 0.0000 0.0000 -226141.5854 0.0000 -226141.5854 -226141.5854 0.0000 18622.3899 -2520.2761 609237.9502 18622.3899 -2520.2761 LINE MINIMIZER BRACKET: DX 0.00112944 0.000886876 DU -34.4807 21.2524 DUDX -60659.5 -186.027 47973.7 PRESSURE: 1168 18544.1 34.7672 60.7859 55.8094 18608.5 51.8511 95.1689 34.0456 18719.4 GPRESSURE: 1168 -2304.96 -35.3686 31.4451 -46.7282 -2575.57 51.6448 29.6027 44.7818 -2676.86 ENERGY: 1168 176.9337 565.8294 1697.2365 19.6131 -252923.1425 24267.2434 54.9010 0.0000 0.0000 -226141.3853 0.0000 -226141.3853 -226141.3853 0.0000 18624.0090 -2519.1279 609237.9502 18624.0090 -2519.1279 LINE MINIMIZER BRACKET: DX 0.00112944 8.86876e-05 DU -34.4807 0.200028 DUDX -60659.5 -186.027 4599.69 PRESSURE: 1169 18542.5 34.7513 59.9934 55.8276 18607 52.1911 94.4056 34.3853 18718.1 GPRESSURE: 1169 -2306.34 -35.4368 30.5134 -46.5057 -2576.53 52.229 28.8023 45.2996 -2677.62 ENERGY: 1169 175.4120 564.9963 1697.1725 19.5232 -252917.1169 24263.5336 54.8896 0.0000 0.0000 -226141.5896 0.0000 -226141.5896 -226141.5896 0.0000 18622.5528 -2520.1615 609237.9502 18622.5528 -2520.1615 LINE MINIMIZER BRACKET: DX 8.86876e-06 7.98189e-05 DU -0.00426049 0.204288 DUDX -186.027 292.177 4599.69 PRESSURE: 1170 18542.5 34.7457 59.9778 55.8233 18607 52.1928 94.3912 34.3871 18718.1 GPRESSURE: 1170 -2306.37 -35.4439 30.4958 -46.508 -2576.55 52.2371 28.788 45.3034 -2677.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 175.3819 564.9797 1697.1713 19.5215 -252916.9804 24263.4555 54.8894 0.0000 0.0000 -226141.5812 0.0000 -226141.5812 -226141.5812 0.0000 18622.5233 -2520.1819 609237.9502 18622.5233 -2520.1819 LINE MINIMIZER BRACKET: DX 1.67703e-06 7.98189e-05 DU -0.00839317 0.204288 DUDX 201.669 292.177 4599.69 PRESSURE: 1171 18542.5 34.7513 59.9934 55.8275 18607 52.1913 94.4055 34.3855 18718.1 GPRESSURE: 1171 -2306.34 -35.4369 30.5134 -46.5058 -2576.53 52.2293 28.8023 45.2997 -2677.62 ENERGY: 1171 175.4120 564.9963 1697.1725 19.5232 -252917.1168 24263.5336 54.8896 0.0000 0.0000 -226141.5895 0.0000 -226141.5895 -226141.5895 0.0000 18622.5528 -2520.1615 609237.9502 18622.5528 -2520.1615 LINE MINIMIZER REDUCING GRADIENT FROM 74834.9 TO 74.8349 PRESSURE: 1172 18587 41.7884 56.7766 61.8612 18656.7 60.9674 90.3308 42.938 18764.3 GPRESSURE: 1172 -2278.94 -29.0577 27.1089 -46.9615 -2537.97 59.4644 27.3667 57.1213 -2641.43 ENERGY: 1172 177.8059 564.4662 1699.2445 21.1732 -253075.2568 24349.5184 55.0208 0.0000 0.0000 -226208.0278 0.0000 -226208.0278 -226208.0278 0.0000 18669.3090 -2486.1108 609237.9502 18669.3090 -2486.1108 PRESSURE: 1173 18634.9 48.8301 54.0756 67.8982 18708.2 70.4349 86.7751 52.182 18814.4 GPRESSURE: 1173 -2245.81 -22.3338 24.4116 -46.6933 -2494.99 66.7504 26.7182 69.0949 -2598.61 ENERGY: 1173 210.7861 587.3877 1704.1413 26.6250 -253208.9118 24452.9855 55.2757 0.0000 0.0000 -226171.7104 0.0000 -226171.7104 -226171.7104 0.0000 18719.1563 -2446.4677 609237.9502 18719.1563 -2446.4677 LINE MINIMIZER BRACKET: DX 0.00156509 0.00156509 DU -66.4383 36.3174 DUDX -74834.9 -9903.77 56477.1 PRESSURE: 1174 18593.9 42.8397 56.3273 62.7612 18664.2 62.3605 89.7541 44.2967 18771.5 GPRESSURE: 1174 -2274.37 -28.0748 26.6376 -46.9636 -2531.86 60.5726 27.2051 58.9174 -2635.46 ENERGY: 1174 180.7892 566.3857 1699.8046 21.7579 -253096.7799 24363.8271 55.0510 0.0000 0.0000 -226209.1643 0.0000 -226209.1643 -226209.1643 0.0000 18676.5535 -2480.5614 609237.9502 18676.5535 -2480.5614 LINE MINIMIZER BRACKET: DX 0.000234084 0.00133101 DU -1.1365 37.4539 DUDX -9903.77 -110.192 56477.1 PRESSURE: 1175 18597.9 43.4431 56.0816 63.2802 18668.5 63.154 89.4352 45.0724 18775.7 GPRESSURE: 1175 -2271.72 -27.5085 26.3866 -46.9554 -2528.33 61.1955 27.1255 59.9425 -2632.01 ENERGY: 1175 182.7905 567.7223 1700.1527 22.1278 -253108.8068 24372.1379 55.0695 0.0000 0.0000 -226208.8061 0.0000 -226208.8061 -226208.8061 0.0000 18680.7004 -2477.3517 609237.9502 18680.7004 -2477.3517 LINE MINIMIZER BRACKET: DX 0.000234084 0.000133101 DU -1.1365 0.35819 DUDX -9903.77 -110.192 5490.99 PRESSURE: 1176 18594.3 42.907 56.3022 62.8199 18664.6 62.4359 89.7219 44.3711 18771.9 GPRESSURE: 1176 -2274.11 -28.0099 26.6151 -46.955 -2531.51 60.6284 27.1973 59.0196 -2635.12 ENERGY: 1176 180.9793 566.5116 1699.8385 21.7936 -253098.0206 24364.6554 55.0528 0.0000 0.0000 -226209.1893 0.0000 -226209.1893 -226209.1893 0.0000 18676.9617 -2480.2472 609237.9502 18676.9617 -2480.2472 LINE MINIMIZER BRACKET: DX 1.33101e-05 0.000119791 DU -0.0249859 0.383176 DUDX -110.192 449.021 5490.99 PRESSURE: 1177 18594.3 42.9022 56.3051 62.8168 18664.6 62.4293 89.7258 44.3655 18771.9 GPRESSURE: 1177 -2274.15 -28.0131 26.6158 -46.9541 -2531.55 60.6249 27.1974 59.0107 -2635.17 ENERGY: 1177 180.9602 566.4989 1699.8351 21.7901 -253097.9372 24364.5675 55.0527 0.0000 0.0000 -226209.2327 0.0000 -226209.2327 -226209.2327 0.0000 18676.9114 -2480.2879 609237.9502 18676.9114 -2480.2879 LINE MINIMIZER BRACKET: DX 1.19791e-05 1.33101e-06 DU -0.0684108 0.0434249 DUDX -110.192 393.057 449.021 PRESSURE: 1178 18594.2 42.8885 56.303 62.8039 18664.6 62.4288 89.7246 44.3647 18771.9 GPRESSURE: 1178 -2274.16 -28.0274 26.6146 -46.9644 -2531.58 60.6223 27.1933 59.0073 -2635.19 ENERGY: 1178 180.9430 566.4876 1699.8320 21.7868 -253097.7923 24364.4963 55.0525 0.0000 0.0000 -226209.1940 0.0000 -226209.1940 -226209.1940 0.0000 18676.8812 -2480.3102 609237.9502 18676.8812 -2480.3102 LINE MINIMIZER BRACKET: DX 1.19791e-06 1.33101e-06 DU -0.0387078 0.0434249 DUDX 343.063 393.057 449.021 PRESSURE: 1179 18594.3 42.9022 56.305 62.8168 18664.6 62.4293 89.7258 44.3655 18771.9 GPRESSURE: 1179 -2274.15 -28.0131 26.6158 -46.9541 -2531.55 60.6249 27.1973 59.0108 -2635.17 ENERGY: 1179 180.9602 566.4989 1699.8351 21.7901 -253097.9371 24364.5675 55.0527 0.0000 0.0000 -226209.2327 0.0000 -226209.2327 -226209.2327 0.0000 18676.9111 -2480.2882 609237.9502 18676.9111 -2480.2882 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 102038 TO 102.038 PRESSURE: 1180 18627.5 32.9446 59.0701 52.865 18642.2 46.1206 92.7363 27.7244 18756.2 GPRESSURE: 1180 -2248.24 -41.0076 19.845 -51.454 -2558.9 44.131 27.7074 36.685 -2672.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 279.0222 586.7637 1699.0042 21.0542 -253116.0969 24349.4197 55.1187 0.0000 0.0000 -226125.7141 0.0000 -226125.7141 -226125.7141 0.0000 18675.2942 -2493.0711 609237.9502 18675.2942 -2493.0711 LINE MINIMIZER BRACKET: DX 0 0.00190799 DU 0 83.5186 DUDX -102038 -102038 189051 PRESSURE: 1181 18610.1 39.2549 58.3916 59.1708 18661.7 56.1721 91.8981 37.9934 18771.1 GPRESSURE: 1181 -2260.88 -31.2124 23.2804 -48.9163 -2536.01 54.8433 26.7066 54.5761 -2641.71 ENERGY: 1181 170.4294 559.6735 1698.5608 19.1754 -253104.5646 24358.4760 55.0224 0.0000 0.0000 -226243.2271 0.0000 -226243.2271 -226243.2271 0.0000 18680.9564 -2479.5351 609237.9502 18680.9564 -2479.5351 LINE MINIMIZER BRACKET: DX 0.000667603 0.00124039 DU -33.9944 117.513 DUDX -102038 -8.91985 189051 LINE MINIMIZER REDUCING GRADIENT FROM 52108.3 TO 52.1083 PRESSURE: 1182 18560.7 39.6438 44.1001 59.7195 18678 65.5298 78.2133 46.8762 18741.9 GPRESSURE: 1182 -2319.42 -32.2921 7.70756 -42.7128 -2523.46 67.8682 17.79 64.7576 -2681.2 ENERGY: 1182 211.1823 565.4719 1700.6928 27.2810 -253145.8154 24335.8068 55.0768 0.0000 0.0000 -226250.3038 0.0000 -226250.3038 -226250.3038 0.0000 18660.2271 -2508.0255 609237.9502 18660.2271 -2508.0255 PRESSURE: 1183 18493.1 35.9157 26.0407 56.1528 18679.6 73.9635 60.7628 54.8382 18699.5 GPRESSURE: 1183 -2397.9 -34.3528 -11.572 -36.3046 -2529.58 77.0126 5.61324 71.8354 -2735.53 ENERGY: 1183 372.4180 649.0898 1714.2067 63.1844 -253178.1992 24325.0065 55.4866 0.0000 0.0000 -225998.8073 0.0000 -225998.8073 -225998.8073 0.0000 18624.0640 -2554.3356 609237.9502 18624.0640 -2554.3356 LINE MINIMIZER BRACKET: DX 0.00267534 0.00267534 DU -7.07667 251.497 DUDX -52108.3 46211.3 140101 PRESSURE: 1184 18586.5 39.9675 51.3804 59.9672 18672 61.3215 85.2033 42.8933 18757.4 GPRESSURE: 1184 -2289.1 -31.586 15.5588 -45.6184 -2527.11 62.1864 22.3231 60.4091 -2660.43 ENERGY: 1184 176.5763 553.1796 1698.0300 19.8736 -253127.4060 24345.0233 55.0065 0.0000 0.0000 -226279.7168 0.0000 -226279.7168 -226279.7168 0.0000 18671.9486 -2492.2111 609237.9502 18671.9486 -2492.2111 LINE MINIMIZER BRACKET: DX 0.00141009 0.00126525 DU -36.4897 29.413 DUDX -52108.3 -248.611 46211.3 PRESSURE: 1185 18584.1 39.9745 50.7032 59.9843 18672.7 61.7473 84.555 43.2933 18756 GPRESSURE: 1185 -2291.93 -31.6449 14.8244 -45.3353 -2526.56 62.782 21.9032 60.8668 -2662.35 ENERGY: 1185 178.8056 553.6001 1698.1624 20.3258 -253129.3796 24343.9827 55.0099 0.0000 0.0000 -226279.4931 0.0000 -226279.4931 -226279.4931 0.0000 18670.9246 -2493.6099 609237.9502 18670.9246 -2493.6099 LINE MINIMIZER BRACKET: DX 0.00141009 0.000126525 DU -36.4897 0.223705 DUDX -52108.3 -248.611 4404.4 PRESSURE: 1186 18586.2 39.9748 51.3133 59.9765 18672.1 61.3606 85.1394 42.9292 18757.2 GPRESSURE: 1186 -2289.38 -31.5812 15.4871 -45.5842 -2527.06 62.2448 22.2812 60.453 -2660.62 ENERGY: 1186 176.7868 553.2138 1698.0419 19.9159 -253127.6361 24344.9224 55.0068 0.0000 0.0000 -226279.7484 0.0000 -226279.7484 -226279.7484 0.0000 18671.8444 -2492.3530 609237.9502 18671.8444 -2492.3530 LINE MINIMIZER BRACKET: DX 1.26525e-05 0.000113872 DU -0.0315799 0.255285 DUDX -248.611 216.839 4404.4 PRESSURE: 1187 18586.3 39.9725 51.3217 59.9723 18672.1 61.356 85.1478 42.9248 18757.3 GPRESSURE: 1187 -2289.35 -31.5831 15.4957 -45.5887 -2527.05 62.2395 22.2871 60.447 -2660.59 ENERGY: 1187 176.7657 553.2103 1698.0407 19.9117 -253127.5864 24344.9347 55.0068 0.0000 0.0000 -226279.7165 0.0000 -226279.7165 -226279.7165 0.0000 18671.8600 -2492.3331 609237.9502 18671.8600 -2492.3331 LINE MINIMIZER BRACKET: DX 1.26525e-06 0.000113872 DU -0.0319122 0.255285 DUDX 170.304 216.839 4404.4 PRESSURE: 1188 18586.2 39.9748 51.3134 59.9765 18672.1 61.3604 85.1393 42.9291 18757.2 GPRESSURE: 1188 -2289.38 -31.5812 15.4872 -45.5841 -2527.06 62.2446 22.2811 60.4528 -2660.62 ENERGY: 1188 176.7868 553.2138 1698.0419 19.9159 -253127.6361 24344.9224 55.0068 0.0000 0.0000 -226279.7484 0.0000 -226279.7484 -226279.7484 0.0000 18671.8444 -2492.3530 609237.9502 18671.8444 -2492.3530 LINE MINIMIZER REDUCING GRADIENT FROM 63097.6 TO 63.0976 PRESSURE: 1189 18579.4 42.48 57.3096 62.9375 18645.1 72.1603 91.508 53.1974 18766.9 GPRESSURE: 1189 -2293.05 -28.9851 30.4646 -33.5497 -2560.05 72.149 31.8902 76.8263 -2645.89 ENERGY: 1189 206.5472 571.6961 1700.7916 24.2901 -253171.7305 24318.2990 55.0623 0.0000 0.0000 -226295.0441 0.0000 -226295.0441 -226295.0441 0.0000 18663.7957 -2499.6644 609237.9502 18663.7957 -2499.6644 PRESSURE: 1190 18568.3 42.2099 61.6341 63.1238 18609.1 85.6111 96.2083 66.119 18767 GPRESSURE: 1190 -2300.03 -28.9757 44.3553 -22.6311 -2602.94 82.5209 40.349 93.7966 -2639.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 361.1992 667.1507 1708.8181 34.1570 -253199.2936 24310.8399 55.3615 0.0000 0.0000 -226061.7672 0.0000 -226061.7672 -226061.7672 0.0000 18648.1297 -2514.0085 609237.9502 18648.1297 -2514.0085 LINE MINIMIZER BRACKET: DX 0.00222158 0.00222158 DU -15.2957 233.277 DUDX -63097.6 49269.5 160798 PRESSURE: 1191 18582.9 41.7174 54.8969 61.9762 18658.1 67.085 88.9286 48.3571 18763.8 GPRESSURE: 1191 -2291.12 -29.8197 24.05 -38.7925 -2544.27 67.7221 27.6884 69.5501 -2651.45 ENERGY: 1191 178.3063 553.7423 1698.7851 21.6010 -253154.4400 24327.6187 55.0077 0.0000 0.0000 -226319.3788 0.0000 -226319.3788 -226319.3788 0.0000 18668.2554 -2495.6123 609237.9502 18668.2554 -2495.6123 LINE MINIMIZER BRACKET: DX 0.00124698 0.000974598 DU -39.6305 24.3347 DUDX -63097.6 -385.825 49269.5 PRESSURE: 1192 18582.6 41.8244 55.159 62.1016 18656.9 67.5791 89.2092 48.8283 18764.2 GPRESSURE: 1192 -2291.29 -29.7049 24.7047 -38.2582 -2545.76 68.1692 28.1161 70.2839 -2650.84 ENERGY: 1192 180.0562 554.8042 1698.9306 21.8187 -253156.3381 24326.5219 55.0111 0.0000 0.0000 -226319.1954 0.0000 -226319.1954 -226319.1954 0.0000 18667.8706 -2495.9616 609237.9502 18667.8706 -2495.9616 LINE MINIMIZER BRACKET: DX 0.00124698 9.74598e-05 DU -39.6305 0.183424 DUDX -63097.6 -385.825 4548.77 PRESSURE: 1193 18582.9 41.739 54.9166 61.998 18658 67.1278 88.9522 48.3974 18763.8 GPRESSURE: 1193 -2291.12 -29.7991 24.1062 -38.7278 -2544.41 67.7604 27.7252 69.6152 -2651.4 ENERGY: 1193 178.4706 553.8416 1698.7991 21.6223 -253154.6248 24327.5141 55.0080 0.0000 0.0000 -226319.3691 0.0000 -226319.3691 -226319.3691 0.0000 18668.2227 -2495.6423 609237.9502 18668.2227 -2495.6423 LINE MINIMIZER BRACKET: DX 0.00124698 9.74598e-06 DU -39.6305 0.00974414 DUDX -63097.6 -385.825 107.458 PRESSURE: 1194 18582.9 41.7277 54.9036 61.9855 18658.1 67.0961 88.9349 48.3684 18763.8 GPRESSURE: 1194 -2291.13 -29.8092 24.0602 -38.7797 -2544.29 67.7325 27.6972 69.5645 -2651.44 ENERGY: 1194 178.3290 553.7560 1698.7871 21.6040 -253154.4901 24327.6082 55.0078 0.0000 0.0000 -226319.3981 0.0000 -226319.3981 -226319.3981 0.0000 18668.2484 -2495.6195 609237.9502 18668.2484 -2495.6195 LINE MINIMIZER BRACKET: DX 1.35686e-06 8.38912e-06 DU -0.019289 0.0290331 DUDX -385.825 -317.286 107.458 PRESSURE: 1195 18582.9 41.732 54.9046 61.9898 18658.1 67.1031 88.9375 48.3757 18763.8 GPRESSURE: 1195 -2291.12 -29.8043 24.065 -38.7685 -2544.3 67.7402 27.7017 69.5742 -2651.44 ENERGY: 1195 178.3431 553.7645 1698.7883 21.6058 -253154.4950 24327.5977 55.0078 0.0000 0.0000 -226319.3879 0.0000 -226319.3879 -226319.3879 0.0000 18668.2463 -2495.6215 609237.9502 18668.2463 -2495.6215 LINE MINIMIZER BRACKET: DX 1.35686e-06 8.38912e-07 DU -0.019289 0.0101875 DUDX -385.825 -317.286 -274.81 PRESSURE: 1196 18582.9 41.7276 54.9034 61.9855 18658.1 67.0961 88.9349 48.368 18763.8 GPRESSURE: 1196 -2291.13 -29.8092 24.06 -38.7797 -2544.29 67.7325 27.6972 69.5642 -2651.44 ENERGY: 1196 178.3290 553.7560 1698.7871 21.6040 -253154.4900 24327.6082 55.0078 0.0000 0.0000 -226319.3981 0.0000 -226319.3981 -226319.3981 0.0000 18668.2483 -2495.6196 609237.9502 18668.2483 -2495.6196 LINE MINIMIZER REDUCING GRADIENT FROM 61233.1 TO 61.2331 PRESSURE: 1197 18554.1 28.1312 29.3608 48.5411 18619.2 58.8567 63.3798 40.0642 18705.9 GPRESSURE: 1197 -2321.74 -51.6972 -7.08104 -51.0384 -2593.63 51.1414 1.12262 60.2943 -2712.87 ENERGY: 1197 194.2139 586.7656 1700.9097 20.2532 -253206.0917 24310.1990 55.0026 0.0000 0.0000 -226338.7477 0.0000 -226338.7477 -226338.7477 0.0000 18626.3958 -2542.7491 609237.9502 18626.3958 -2542.7491 PRESSURE: 1198 18517.1 12.0304 1.08132 32.5942 18583.7 49.1848 35.0894 30.3266 18644.9 GPRESSURE: 1198 -2359.5 -76.9753 -40.8998 -66.4037 -2642 32.3675 -28.0421 49.15 -2778.99 ENERGY: 1198 337.4366 682.2891 1708.0957 30.9146 -253233.8857 24318.4369 55.2928 0.0000 0.0000 -226101.4200 0.0000 -226101.4200 -226101.4200 0.0000 18581.8927 -2593.4937 609237.9502 18581.8927 -2593.4937 LINE MINIMIZER BRACKET: DX 0.00242193 0.00242193 DU -19.3496 237.328 DUDX -61233.1 45267.6 150654 PRESSURE: 1199 18567.3 34.2961 40.5166 54.6409 18635.4 62.4618 74.5418 43.6992 18730.8 GPRESSURE: 1199 -2307.87 -41.9455 6.47264 -45.4814 -2572.71 58.4093 12.6574 64.4544 -2686.34 ENERGY: 1199 172.0901 564.7888 1699.1728 19.3312 -253187.0624 24314.4343 54.9686 0.0000 0.0000 -226362.2766 0.0000 -226362.2766 -226362.2766 0.0000 18644.4875 -2522.3092 609237.9502 18644.4875 -2522.3092 LINE MINIMIZER BRACKET: DX 0.00139263 0.0010293 DU -42.8786 23.5289 DUDX -61233.1 -127.438 45267.6 PRESSURE: 1200 18566 33.7035 39.425 54.0543 18633.8 62.1022 73.4487 43.3355 18728.3 GPRESSURE: 1200 -2311.86 -43.9864 4.12307 -47.5031 -2573.5 55.6836 9.66837 61.9772 -2690.14 TIMING: 1200 CPU: 3.9541, 0.00313574/step Wall: 3.9541, 0.00313574/step, 0.000696832 hours remaining, 215.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 173.2738 566.4392 1699.2941 19.3241 -253189.1015 24313.8015 54.9696 0.0000 0.0000 -226361.9992 0.0000 -226361.9992 -226361.9992 0.0000 18642.7128 -2525.1672 609237.9502 18642.7128 -2525.1672 LINE MINIMIZER BRACKET: DX 0.00139263 0.00010293 DU -42.8786 0.277404 DUDX -61233.1 -127.438 4402.98 PRESSURE: 1201 18567.2 34.2413 40.4139 54.5868 18635.2 62.4286 74.438 43.6657 18730.6 GPRESSURE: 1201 -2310.68 -43.1307 5.32356 -47.018 -2571.63 56.3376 10.6972 62.3484 -2687.78 ENERGY: 1201 172.1983 564.9486 1699.1843 19.3295 -253187.2611 24314.3660 54.9687 0.0000 0.0000 -226362.2657 0.0000 -226362.2657 -226362.2657 0.0000 18644.3110 -2523.3628 609237.9502 18644.3110 -2523.3628 LINE MINIMIZER BRACKET: DX 0.00139263 1.0293e-05 DU -42.8786 0.0109261 DUDX -61233.1 -127.438 325.716 PRESSURE: 1202 18567.3 34.2863 40.5128 54.6322 18635.4 62.454 74.5377 43.6898 18730.8 GPRESSURE: 1202 -2310.56 -43.0563 5.44467 -46.9776 -2571.44 56.3919 10.8007 62.3766 -2687.56 ENERGY: 1202 172.1008 564.8046 1699.1739 19.3310 -253187.0693 24314.4250 54.9686 0.0000 0.0000 -226362.2653 0.0000 -226362.2653 -226362.2653 0.0000 18644.4695 -2523.1833 609237.9502 18644.4695 -2523.1833 LINE MINIMIZER BRACKET: DX 0.00139263 1.0293e-06 DU -42.8786 0.0113221 DUDX -61233.1 -127.438 -82.0119 PRESSURE: 1203 18567.3 34.2952 40.5168 54.641 18635.4 62.4613 74.5418 43.6988 18730.8 GPRESSURE: 1203 -2310.55 -43.0453 5.45171 -46.9711 -2571.41 56.3999 10.8047 62.3866 -2687.53 ENERGY: 1203 172.0901 564.7887 1699.1728 19.3312 -253187.0556 24314.4343 54.9686 0.0000 0.0000 -226362.2699 0.0000 -226362.2699 -226362.2699 0.0000 18644.4878 -2523.1626 609237.9502 18644.4878 -2523.1626 LINE MINIMIZER REDUCING GRADIENT FROM 71784.5 TO 71.7845 PRESSURE: 1204 18578.2 43.4581 61.1373 63.3611 18655.8 74.3366 94.8472 56.2331 18721.6 GPRESSURE: 1204 -2309.3 -34.2824 26.6863 -36.6239 -2559.9 69.147 36.6488 77.6522 -2705.25 ENERGY: 1204 195.7907 577.9850 1698.6994 22.3011 -253246.0509 24302.7821 54.8592 0.0000 0.0000 -226393.6333 0.0000 -226393.6333 -226393.6333 0.0000 18651.8545 -2524.8209 609237.9502 18651.8545 -2524.8209 PRESSURE: 1205 18591 50.8811 79.4554 70.3396 18673.6 88.9831 112.853 71.5419 18704.3 GPRESSURE: 1205 -2306.71 -25.4675 45.8648 -25.5587 -2551.91 83.9281 60.6518 95.6599 -2729.94 ENERGY: 1205 326.1336 644.1191 1703.7790 38.8029 -253280.7180 24315.7876 54.9985 0.0000 0.0000 -226197.0972 0.0000 -226197.0972 -226197.0972 0.0000 18656.3206 -2529.5195 609237.9502 18656.3206 -2529.5195 LINE MINIMIZER BRACKET: DX 0.00205168 0.00205168 DU -31.3634 196.536 DUDX -71784.5 40630.2 149139 PRESSURE: 1206 18574.1 40.3549 53.9292 60.4187 18648.6 69.6898 87.7548 51.3475 18725.8 GPRESSURE: 1206 -2309.78 -37.4231 19.2005 -40.3437 -2563.71 64.2549 27.4536 71.8664 -2697.99 ENERGY: 1206 174.6761 566.9686 1698.1609 19.6134 -253227.4476 24304.1195 54.8702 0.0000 0.0000 -226409.0389 0.0000 -226409.0389 -226409.0389 0.0000 18649.4981 -2523.8241 609237.9502 18649.4981 -2523.8241 LINE MINIMIZER BRACKET: DX 0.00130629 0.000745395 DU -46.7689 15.4056 DUDX -71784.5 -14.3876 40630.2 LINE MINIMIZER REDUCING GRADIENT FROM 72040.9 TO 72.0409 PRESSURE: 1207 18600.6 27.7465 35.6315 46.9597 18635.2 49.783 69.3043 32.5075 18732.3 GPRESSURE: 1207 -2302.93 -52.557 -9.74923 -56.8865 -2589.26 40.599 2.3451 54.5357 -2702.92 ENERGY: 1207 204.9231 567.4422 1699.0725 22.7179 -253277.8743 24299.5359 54.7035 0.0000 0.0000 -226429.4791 0.0000 -226429.4791 -226429.4791 0.0000 18656.0280 -2531.7015 609237.9502 18656.0280 -2531.7015 PRESSURE: 1208 18622 17.2263 14.9172 35.5898 18616.4 25.9989 48.4397 9.79058 18731.7 GPRESSURE: 1208 -2300.04 -65.8669 -40.5516 -70.4344 -2618.99 12.4851 -24.3473 33.8506 -2716.68 ENERGY: 1208 358.7360 628.8019 1705.0723 35.0251 -253308.1353 24316.6639 54.7476 0.0000 0.0000 -226209.0885 0.0000 -226209.0885 -226209.0885 0.0000 18656.7408 -2545.2341 609237.9502 18656.7408 -2545.2341 LINE MINIMIZER BRACKET: DX 0.00196522 0.00196522 DU -20.4403 220.391 DUDX -72040.9 50817.5 172329 PRESSURE: 1209 18590.1 32.7417 43.4589 52.309 18641.4 58.5095 77.1956 40.7882 18730.5 GPRESSURE: 1209 -2305.36 -46.4722 2.45325 -50.3801 -2578.12 50.9158 12.9339 62.1167 -2699.81 ENERGY: 1209 177.3136 559.9662 1697.8804 20.4051 -253259.4062 24298.7275 54.7471 0.0000 0.0000 -226450.3662 0.0000 -226450.3662 -226450.3662 0.0000 18653.9825 -2527.7617 609237.9502 18653.9825 -2527.7617 LINE MINIMIZER BRACKET: DX 0.00114955 0.000815663 DU -41.3274 20.8871 DUDX -72040.9 -113.128 50817.5 PRESSURE: 1210 18591.2 32.2381 42.6974 51.7694 18640.8 57.6547 76.4256 39.978 18730.7 GPRESSURE: 1210 -2305.08 -47.0887 1.25295 -51.0438 -2579.19 49.9015 11.8896 61.3707 -2700.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 179.1145 560.2396 1697.9516 20.5683 -253261.4158 24298.6393 54.7411 0.0000 0.0000 -226450.1613 0.0000 -226450.1613 -226450.1613 0.0000 18654.2338 -2528.1087 609237.9502 18654.2338 -2528.1087 LINE MINIMIZER BRACKET: DX 0.00114955 8.15663e-05 DU -41.3274 0.204916 DUDX -72040.9 -113.128 4982.25 PRESSURE: 1211 18590.2 32.6985 43.39 52.2605 18641.3 58.4217 77.1246 40.7062 18730.5 GPRESSURE: 1211 -2305.32 -46.5289 2.33907 -50.4397 -2578.24 50.8087 12.8364 62.0416 -2699.83 ENERGY: 1211 177.4841 559.9889 1697.8870 20.4208 -253259.6144 24298.7128 54.7465 0.0000 0.0000 -226450.3744 0.0000 -226450.3744 -226450.3744 0.0000 18654.0061 -2527.7980 609237.9502 18654.0061 -2527.7980 LINE MINIMIZER BRACKET: DX 8.15663e-06 7.34096e-05 DU -0.00814446 0.213061 DUDX -113.128 396.592 4982.25 PRESSURE: 1212 18590.2 32.7083 43.3934 52.2721 18641.3 58.4356 77.1285 40.7189 18730.5 GPRESSURE: 1212 -2305.34 -46.5163 2.34982 -50.4258 -2578.2 50.8258 12.8426 62.0515 -2699.82 ENERGY: 1212 177.4597 559.9856 1697.8860 20.4186 -253259.5673 24298.7202 54.7466 0.0000 0.0000 -226450.3506 0.0000 -226450.3506 -226450.3506 0.0000 18654.0080 -2527.7871 609237.9502 18654.0080 -2527.7871 LINE MINIMIZER BRACKET: DX 1.15936e-06 7.34096e-05 DU -0.0238247 0.213061 DUDX 324.086 396.592 4982.25 PRESSURE: 1213 18590.2 32.6986 43.3899 52.2605 18641.3 58.4214 77.1247 40.7061 18730.5 GPRESSURE: 1213 -2305.33 -46.5289 2.33896 -50.4397 -2578.24 50.8084 12.8365 62.0414 -2699.83 ENERGY: 1213 177.4841 559.9889 1697.8870 20.4208 -253259.6142 24298.7128 54.7465 0.0000 0.0000 -226450.3741 0.0000 -226450.3741 -226450.3741 0.0000 18654.0060 -2527.7981 609237.9502 18654.0060 -2527.7981 LINE MINIMIZER REDUCING GRADIENT FROM 66605.6 TO 66.6056 PRESSURE: 1214 18566.5 40.6324 65.7393 59.4094 18645.4 55.0478 99.2926 38.5796 18725.3 GPRESSURE: 1214 -2349.29 -33.9932 18.6783 -42.6293 -2565.88 41.1462 34.1829 63.2944 -2714.52 ENERGY: 1214 207.7152 578.9227 1700.5521 23.9194 -253320.6417 24300.9994 54.7474 0.0000 0.0000 -226453.7855 0.0000 -226453.7855 -226453.7855 0.0000 18645.7300 -2543.2316 609237.9502 18645.7300 -2543.2316 PRESSURE: 1215 18533 46.9602 81.0155 64.9506 18642.3 56.5752 114.392 41.3523 18714.1 GPRESSURE: 1215 -2403.03 -23.8007 29.7566 -35.0914 -2564.55 32.9241 50.5761 67.3039 -2737.11 ENERGY: 1215 394.1388 680.0576 1710.0700 41.3604 -253359.1847 24329.4342 55.0740 0.0000 0.0000 -226149.0497 0.0000 -226149.0497 -226149.0497 0.0000 18629.7913 -2568.2279 609237.9502 18629.7913 -2568.2279 LINE MINIMIZER BRACKET: DX 0.00237639 0.00237639 DU -3.4114 304.736 DUDX -66605.6 63681.1 193020 PRESSURE: 1216 18579.4 36.9476 55.6472 56.1088 18644.1 56.1177 89.2909 39.0384 18728.6 GPRESSURE: 1216 -2326.47 -39.7874 11.3928 -46.4894 -2570.87 45.7129 24.4415 62.353 -2706.3 ENERGY: 1216 173.5997 559.2503 1698.2404 20.4037 -253293.6029 24296.5087 54.7064 0.0000 0.0000 -226490.8937 0.0000 -226490.8937 -226490.8937 0.0000 18650.6943 -2534.5462 609237.9502 18650.6943 -2534.5462 LINE MINIMIZER BRACKET: DX 0.00121439 0.001162 DU -40.5196 37.1082 DUDX -66605.6 -478.914 63681.1 PRESSURE: 1217 18578.2 37.3353 56.7396 56.4572 18644.3 55.967 90.374 38.9494 18728.3 GPRESSURE: 1217 -2328.65 -39.1809 12.1924 -46.1107 -2570.29 45.2534 25.4861 62.4302 -2707.03 ENERGY: 1217 175.3372 560.2740 1698.3864 20.6009 -253296.5983 24296.6741 54.7070 0.0000 0.0000 -226490.6187 0.0000 -226490.6187 -226490.6187 0.0000 18650.2707 -2535.3221 609237.9502 18650.2707 -2535.3221 LINE MINIMIZER BRACKET: DX 0.00121439 0.0001162 DU -40.5196 0.275017 DUDX -66605.6 -478.914 5896.92 PRESSURE: 1218 18579.3 36.9916 55.7722 56.1485 18644.1 56.1057 89.4141 39.0323 18728.6 GPRESSURE: 1218 -2326.68 -39.724 11.4879 -46.4467 -2570.8 45.6698 24.5645 62.3621 -2706.35 ENERGY: 1218 173.7568 559.3438 1698.2541 20.4219 -253293.8586 24296.5232 54.7065 0.0000 0.0000 -226490.8524 0.0000 -226490.8524 -226490.8524 0.0000 18650.6625 -2534.6130 609237.9502 18650.6625 -2534.6130 LINE MINIMIZER BRACKET: DX 0.00121439 1.162e-05 DU -40.5196 0.0413175 DUDX -66605.6 -478.914 158.454 PRESSURE: 1219 18579.4 36.9607 55.664 56.1205 18644.1 56.1197 89.307 39.0426 18728.6 GPRESSURE: 1219 -2326.49 -39.7742 11.4069 -46.4765 -2570.86 45.7104 24.4598 62.3579 -2706.29 ENERGY: 1219 173.6152 559.2595 1698.2417 20.4055 -253293.6147 24296.5119 54.7064 0.0000 0.0000 -226490.8744 0.0000 -226490.8744 -226490.8744 0.0000 18650.6945 -2534.5486 609237.9502 18650.6945 -2534.5486 LINE MINIMIZER BRACKET: DX 0.00121439 1.162e-06 DU -40.5196 0.0193558 DUDX -66605.6 -478.914 -415.245 PRESSURE: 1220 18579.4 36.9474 55.6466 56.1085 18644.1 56.1172 89.2912 39.0384 18728.6 GPRESSURE: 1220 -2328.25 -41.5363 10.5335 -47.5037 -2572.39 45.6143 24.8404 62.5034 -2708.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 173.5997 559.2503 1698.2404 20.4037 -253293.6092 24296.5085 54.7064 0.0000 0.0000 -226490.9003 0.0000 -226490.9003 -226490.9003 0.0000 18650.6940 -2536.2383 609237.9502 18650.6940 -2536.2383 LINE MINIMIZER REDUCING GRADIENT FROM 57577.2 TO 57.5772 PRESSURE: 1221 18566.4 16.85 60.6185 35.5398 18595.4 52.3602 94.2724 36.5706 18719.9 GPRESSURE: 1221 -2339.89 -46.7308 18.9875 -67.4516 -2616.56 40.6577 25.1396 66.7533 -2729.51 ENERGY: 1221 216.5180 588.0160 1702.1330 25.0050 -253361.7019 24304.1175 54.9745 0.0000 0.0000 -226470.9378 0.0000 -226470.9378 -226470.9378 0.0000 18627.2237 -2561.9866 609237.9502 18627.2237 -2561.9866 LINE MINIMIZER BRACKET: DX 0 0.0029418 DU 0 19.9625 DUDX -57577.2 -57577.2 70899.6 PRESSURE: 1222 18575.3 27.336 58.3008 46.2867 18623.4 54.9392 91.9477 38.437 18725.5 GPRESSURE: 1222 -2331.62 -44.3372 14.8673 -56.9845 -2590.6 44.1241 25.4801 65.094 -2716.27 ENERGY: 1222 169.9545 558.6226 1698.7956 20.3011 -253327.2928 24296.1575 54.7762 0.0000 0.0000 -226528.6853 0.0000 -226528.6853 -226528.6853 0.0000 18641.4092 -2546.1640 609237.9502 18641.4092 -2546.1640 LINE MINIMIZER BRACKET: DX 0.00131582 0.00162598 DU -37.785 57.7475 DUDX -57577.2 104.912 70899.6 PRESSURE: 1223 18575.9 28.2615 58.0584 47.2328 18625.6 55.0986 91.7044 38.5368 18725.8 GPRESSURE: 1223 -2331.16 -44.0854 14.4657 -56.0751 -2588.67 44.3304 25.4478 64.8843 -2715.36 ENERGY: 1223 168.6543 557.7054 1698.6503 20.1515 -253324.1869 24295.9176 54.7656 0.0000 0.0000 -226528.3423 0.0000 -226528.3423 -226528.3423 0.0000 18642.4188 -2545.0652 609237.9502 18642.4188 -2545.0652 LINE MINIMIZER BRACKET: DX 0.000131582 0.00162598 DU -0.343071 57.7475 DUDX -5660.73 104.912 70899.6 PRESSURE: 1224 18575.4 27.4304 58.2838 46.3828 18623.7 54.9535 91.931 38.4447 18725.5 GPRESSURE: 1224 -2331.59 -44.3099 14.8356 -56.8924 -2590.4 44.1449 25.4853 65.0684 -2716.18 ENERGY: 1224 169.8078 558.5210 1698.7802 20.2845 -253326.9894 24296.1252 54.7751 0.0000 0.0000 -226528.6956 0.0000 -226528.6956 -226528.6956 0.0000 18641.5066 -2546.0575 609237.9502 18641.5066 -2546.0575 LINE MINIMIZER BRACKET: DX 0.000118424 1.31582e-05 DU -0.353315 0.0102446 DUDX -5660.73 -471.496 104.912 PRESSURE: 1225 18575.4 27.4091 58.2882 46.3615 18623.6 54.9495 91.9345 38.4427 18725.5 GPRESSURE: 1225 -2331.59 -44.3126 14.8417 -56.911 -2590.44 44.1387 25.4846 65.0724 -2716.19 ENERGY: 1225 169.8352 558.5400 1698.7831 20.2876 -253327.0475 24296.1357 54.7753 0.0000 0.0000 -226528.6906 0.0000 -226528.6906 -226528.6906 0.0000 18641.4919 -2546.0751 609237.9502 18641.4919 -2546.0751 LINE MINIMIZER BRACKET: DX 0.000118424 2.48149e-06 DU -0.353315 0.00494363 DUDX -5660.73 -471.496 -362.892 PRESSURE: 1226 18575.4 27.4304 58.284 46.3827 18623.7 54.9534 91.931 38.4445 18725.5 GPRESSURE: 1226 -2331.59 -44.3099 14.8358 -56.8925 -2590.4 44.1448 25.4853 65.0683 -2716.18 ENERGY: 1226 169.8078 558.5210 1698.7802 20.2845 -253326.9896 24296.1252 54.7751 0.0000 0.0000 -226528.6958 0.0000 -226528.6958 -226528.6958 0.0000 18641.5065 -2546.0576 609237.9502 18641.5065 -2546.0576 LINE MINIMIZER REDUCING GRADIENT FROM 55595.4 TO 55.5954 PRESSURE: 1227 18581.9 17.3155 45.8731 35.7023 18618.4 59.3609 79.9661 44.0791 18703.3 GPRESSURE: 1227 -2321.08 -53.6687 13.08 -71.6687 -2604.59 45.1487 19.3278 64.5109 -2750.43 ENERGY: 1227 218.0372 572.7103 1699.2037 21.8756 -253399.6258 24305.0626 54.9089 0.0000 0.0000 -226527.8275 0.0000 -226527.8275 -226527.8275 0.0000 18634.5347 -2558.7015 609237.9502 18634.5347 -2558.7015 LINE MINIMIZER BRACKET: DX 0 0.00250725 DU 0 0.868207 DUDX -55595.4 -55595.4 56014.1 PRESSURE: 1228 18580.2 22.2381 52.7022 40.9089 18621.4 57.1369 86.569 41.2391 18715.5 GPRESSURE: 1228 -2324.58 -49.2221 14.3322 -64.5146 -2596.68 44.8872 22.886 64.9649 -2732.33 ENERGY: 1228 175.9109 555.8483 1698.3668 19.7431 -253365.8228 24297.8569 54.8043 0.0000 0.0000 -226563.2925 0.0000 -226563.2925 -226563.2925 0.0000 18639.0436 -2551.1956 609237.9502 18639.0436 -2551.1956 LINE MINIMIZER BRACKET: DX 0.00124586 0.00126138 DU -34.5968 35.465 DUDX -55595.4 31.7799 56014.1 LINE MINIMIZER REDUCING GRADIENT FROM 53919.8 TO 53.9198 PRESSURE: 1229 18584.8 34.3126 54.1319 52.4289 18633.9 59.693 88.2752 44.6561 18727 GPRESSURE: 1229 -2322.11 -38.5927 24.2548 -50.8815 -2585.58 50.1411 37.9187 64.3348 -2719.78 ENERGY: 1229 193.7763 563.5117 1698.8451 20.3633 -253422.2225 24305.7336 54.8395 0.0000 0.0000 -226585.1528 0.0000 -226585.1528 -226585.1528 0.0000 18648.5512 -2542.4885 609237.9502 18648.5512 -2542.4885 PRESSURE: 1230 18584.1 46.7107 54.9063 64.2741 18639.6 58.6511 89.3286 44.4788 18735.9 GPRESSURE: 1230 -2324.78 -27.3251 33.2061 -36.5188 -2581.11 51.3642 51.9859 60.2532 -2710.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 295.0491 608.1347 1704.3731 30.1263 -253463.3873 24327.5076 55.0480 0.0000 0.0000 -226443.1486 0.0000 -226443.1486 -226443.1486 0.0000 18653.1806 -2538.8273 609237.9502 18653.1806 -2538.8273 LINE MINIMIZER BRACKET: DX 0.00193778 0.00193778 DU -21.8603 142.004 DUDX -53919.8 31225.3 115423 PRESSURE: 1231 18583.7 29.8532 53.6976 48.1726 18630.1 59.1376 87.7403 43.7843 18723 GPRESSURE: 1231 -2322.41 -42.5285 20.71 -55.9708 -2588.87 48.6659 32.4866 64.9395 -2724.04 ENERGY: 1231 177.5820 556.3392 1698.0367 19.0087 -253403.2592 24301.2072 54.8065 0.0000 0.0000 -226596.2789 0.0000 -226596.2789 -226596.2789 0.0000 18645.6165 -2545.1055 609237.9502 18645.6165 -2545.1055 LINE MINIMIZER BRACKET: DX 0.00122603 0.000711746 DU -32.9864 11.1261 DUDX -53919.8 1.45286 31225.3 LINE MINIMIZER REDUCING GRADIENT FROM 50046 TO 50.046 PRESSURE: 1232 18579.7 39.9648 35.0258 57.3457 18593.2 62.0414 69.1353 47.5548 18718.5 GPRESSURE: 1232 -2341.5 -35.6701 4.05964 -42.674 -2651.71 65.2293 9.71962 67.2018 -2751.85 ENERGY: 1232 217.0228 592.6936 1700.4959 25.6803 -253482.5394 24331.2269 55.0733 0.0000 0.0000 -226560.3465 0.0000 -226560.3465 -226560.3465 0.0000 18630.4612 -2581.6871 609237.9502 18630.4612 -2581.6871 LINE MINIMIZER BRACKET: DX 0 0.00299954 DU 0 35.9324 DUDX -50046 -50046 73763.2 PRESSURE: 1233 18582.8 33.9148 46.5554 51.8549 18616.2 60.1912 80.6247 45.1875 18722.6 GPRESSURE: 1233 -2329.01 -39.8576 14.1946 -50.8542 -2613.21 55.5493 23.4875 65.9786 -2733.93 ENERGY: 1233 171.2406 559.3388 1698.1310 19.6239 -253439.3241 24309.5916 54.8638 0.0000 0.0000 -226626.5345 0.0000 -226626.5345 -226626.5345 0.0000 18640.5653 -2558.7155 609237.9502 18640.5653 -2558.7155 LINE MINIMIZER BRACKET: DX 0.00121011 0.00178943 DU -30.2556 66.188 DUDX -50046 -51.1737 73763.2 PRESSURE: 1234 18582.6 34.5177 45.4493 52.4022 18614 60.3541 79.5226 45.4032 18722.4 GPRESSURE: 1234 -2330.13 -39.4511 13.2073 -50.0679 -2616.95 56.5376 22.1279 66.1104 -2735.55 ENERGY: 1234 172.8546 561.1159 1698.2508 19.9560 -253444.2803 24311.2560 54.8781 0.0000 0.0000 -226625.9691 0.0000 -226625.9691 -226625.9691 0.0000 18639.6786 -2560.8787 609237.9502 18639.6786 -2560.8787 LINE MINIMIZER BRACKET: DX 0.00121011 0.000178943 DU -30.2556 0.565483 DUDX -50046 -51.1737 7340.91 PRESSURE: 1235 18582.8 33.978 46.4466 51.9115 18616 60.1984 80.5168 45.2017 18722.6 GPRESSURE: 1235 -2329.14 -39.8143 14.1028 -50.7726 -2613.58 55.638 23.3537 65.983 -2734.1 ENERGY: 1235 171.3724 559.5009 1698.1418 19.6543 -253439.8606 24309.7501 54.8652 0.0000 0.0000 -226626.5760 0.0000 -226626.5760 -226626.5760 0.0000 18640.4709 -2558.9364 609237.9502 18640.4709 -2558.9364 LINE MINIMIZER BRACKET: DX 1.78943e-05 0.000161049 DU -0.0415089 0.606992 DUDX -51.1737 688.072 7340.91 PRESSURE: 1236 18582.8 33.9761 46.4633 51.9115 18616 60.1982 80.5333 45.2004 18722.6 GPRESSURE: 1236 -2329.13 -39.8118 14.114 -50.7756 -2613.54 55.6293 23.3716 65.982 -2734.08 ENERGY: 1236 171.3570 559.4822 1698.1405 19.6508 -253439.8072 24309.7298 54.8650 0.0000 0.0000 -226626.5820 0.0000 -226626.5820 -226626.5820 0.0000 18640.4787 -2558.9148 609237.9502 18640.4787 -2558.9148 LINE MINIMIZER BRACKET: DX 1.58475e-05 2.04681e-06 DU -0.0474255 0.00591659 DUDX -51.1737 603.433 688.072 PRESSURE: 1237 18582.8 33.966 46.4717 51.9025 18616 60.1942 80.5412 45.1954 18722.6 GPRESSURE: 1237 -2329.12 -39.8192 14.122 -50.7876 -2613.5 55.6177 23.3805 65.9773 -2734.06 ENERGY: 1237 171.3451 559.4677 1698.1396 19.6481 -253439.7563 24309.7169 54.8649 0.0000 0.0000 -226626.5740 0.0000 -226626.5740 -226626.5740 0.0000 18640.4898 -2558.8923 609237.9502 18640.4898 -2558.8923 LINE MINIMIZER BRACKET: DX 1.58475e-06 2.04681e-06 DU -0.00793994 0.00591659 DUDX 537.94 603.433 688.072 PRESSURE: 1238 18582.8 33.9761 46.4632 51.9114 18616 60.1983 80.5333 45.2003 18722.6 GPRESSURE: 1238 -2329.13 -39.8118 14.1138 -50.7757 -2613.54 55.6294 23.3715 65.982 -2734.08 ENERGY: 1238 171.3570 559.4822 1698.1405 19.6508 -253439.8071 24309.7298 54.8650 0.0000 0.0000 -226626.5819 0.0000 -226626.5819 -226626.5819 0.0000 18640.4788 -2558.9147 609237.9502 18640.4788 -2558.9147 LINE MINIMIZER REDUCING GRADIENT FROM 47848.5 TO 47.8485 PRESSURE: 1239 18620.7 36.0018 46.3062 52.959 18667.7 56.603 80.2083 41.9758 18737.1 GPRESSURE: 1239 -2288.21 -39.4184 18.2723 -55.0795 -2568.63 60.2996 13.5254 52.9128 -2732.22 ENERGY: 1239 209.6602 566.6754 1699.3369 20.7962 -253507.5937 24331.2603 55.1464 0.0000 0.0000 -226624.7183 0.0000 -226624.7183 -226624.7183 0.0000 18675.1589 -2529.6851 609237.9502 18675.1589 -2529.6851 LINE MINIMIZER BRACKET: DX 0 0.00256527 DU 0 1.86358 DUDX -47848.5 -47848.5 49044.2 PRESSURE: 1240 18602.2 35.0532 46.5736 52.5065 18641.9 58.4972 80.5618 43.6809 18730.5 GPRESSURE: 1240 -2310.7 -39.5664 17.3086 -54.4149 -2592.08 54.7191 17.2427 56.9183 -2729.78 TIMING: 1240 CPU: 4.08013, 0.00315054/step Wall: 4.08013, 0.00315054/step, 0.000665115 hours remaining, 215.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 175.0599 554.3490 1698.1847 19.0667 -253475.9630 24317.5707 54.9703 0.0000 0.0000 -226656.7617 0.0000 -226656.7617 -226656.7617 0.0000 18658.1848 -2544.1892 609237.9502 18658.1848 -2544.1892 LINE MINIMIZER BRACKET: DX 0.00126345 0.00130182 DU -30.1798 32.0434 DUDX -47848.5 -7.80235 49044.2 LINE MINIMIZER REDUCING GRADIENT FROM 44751.9 TO 44.7519 PRESSURE: 1241 18586.2 28.4243 41.7972 44.5185 18619.4 47.6397 75.6664 32.9517 18737.1 GPRESSURE: 1241 -2339.28 -42.3273 11.0748 -63.8995 -2623.66 48.2374 12.2577 40.0113 -2723.06 ENERGY: 1241 212.8368 573.2815 1698.5908 23.2890 -253542.1697 24340.4338 55.2904 0.0000 0.0000 -226638.4475 0.0000 -226638.4475 -226638.4475 0.0000 18647.5567 -2561.9995 609237.9502 18647.5567 -2561.9995 LINE MINIMIZER BRACKET: DX 0 0.0025144 DU 0 18.3142 DUDX -44751.9 -44751.9 59583.8 PRESSURE: 1242 18596.1 32.1208 44.8291 48.9899 18633 54.2572 78.766 39.498 18735.3 GPRESSURE: 1242 -2322 -41.0421 14.8281 -58.7066 -2604.77 52.4759 15.4248 50.1898 -2724.98 ENERGY: 1242 173.9088 554.5037 1697.7415 19.1959 -253506.5492 24325.0961 55.0685 0.0000 0.0000 -226681.0346 0.0000 -226681.0346 -226681.0346 0.0000 18654.8139 -2550.5858 609237.9502 18654.8139 -2550.5858 LINE MINIMIZER BRACKET: DX 0.00108122 0.00143317 DU -24.2729 42.5871 DUDX -44751.9 -41.7891 59583.8 LINE MINIMIZER REDUCING GRADIENT FROM 39567.1 TO 39.5671 PRESSURE: 1243 18607.6 48.4415 51.5139 63.8534 18624.2 69.0607 85.097 54.1941 18748.5 GPRESSURE: 1243 -2317.13 -17.7294 15.2608 -36.7145 -2618.45 65.3862 26.0974 55.7362 -2712.44 ENERGY: 1243 188.9445 572.9309 1698.1605 23.2927 -253565.1145 24342.7038 55.3961 0.0000 0.0000 -226683.6861 0.0000 -226683.6861 -226683.6861 0.0000 18660.0979 -2549.3409 609237.9502 18660.0979 -2549.3409 PRESSURE: 1244 18612 64.588 56.5376 78.5424 18609.3 81.1346 89.771 66.1581 18753.6 GPRESSURE: 1244 -2320 5.19657 15.3759 -15.4512 -2638.02 74.7341 36.0943 58.3423 -2709.58 ENERGY: 1244 306.2218 642.3434 1704.3818 38.8815 -253609.6383 24374.8206 55.9452 0.0000 0.0000 -226487.0440 0.0000 -226487.0440 -226487.0440 0.0000 18658.2852 -2555.8669 609237.9502 18658.2852 -2555.8669 LINE MINIMIZER BRACKET: DX 0.0025653 0.0025653 DU -2.65155 196.642 DUDX -39567.1 37678.7 115638 PRESSURE: 1245 18603 40.5025 48.4256 56.6232 18629.3 62.1955 82.1795 47.3811 18743 GPRESSURE: 1245 -2318.53 -29.0695 15.082 -47.3603 -2611.03 59.5593 20.9429 53.409 -2717.37 ENERGY: 1245 169.0113 557.3888 1697.1702 20.0255 -253538.3376 24332.3415 55.2089 0.0000 0.0000 -226707.1915 0.0000 -226707.1915 -226707.1915 0.0000 18658.4208 -2548.9732 609237.9502 18658.4208 -2548.9732 LINE MINIMIZER BRACKET: DX 0.0013169 0.0012484 DU -26.1569 23.5054 DUDX -39567.1 -127.134 37678.7 PRESSURE: 1246 18603.5 41.2967 48.7475 57.3467 18628.8 62.914 82.4847 48.0941 18743.7 GPRESSURE: 1246 -2318.31 -27.9371 15.1006 -46.2938 -2611.69 60.1843 21.463 53.675 -2716.77 ENERGY: 1246 169.9237 558.3787 1697.2013 20.2375 -253541.1416 24333.2236 55.2252 0.0000 0.0000 -226706.9516 0.0000 -226706.9516 -226706.9516 0.0000 18658.6655 -2548.9251 609237.9502 18658.6655 -2548.9251 LINE MINIMIZER BRACKET: DX 0.0013169 0.00012484 DU -26.1569 0.23988 DUDX -39567.1 -127.134 3636.19 PRESSURE: 1247 18603 40.5828 48.4599 56.6958 18629.2 62.2688 82.2125 47.4548 18743.1 GPRESSURE: 1247 -2318.51 -28.9548 15.0892 -47.2557 -2611.1 59.6235 20.9964 53.4393 -2717.3 ENERGY: 1247 169.0918 557.4822 1697.1726 20.0456 -253538.6400 24332.4206 55.2105 0.0000 0.0000 -226707.2168 0.0000 -226707.2168 -226707.2168 0.0000 18658.4396 -2548.9725 609237.9502 18658.4396 -2548.9725 LINE MINIMIZER BRACKET: DX 1.2484e-05 0.000112356 DU -0.0252535 0.265134 DUDX -127.134 249.047 3636.19 PRESSURE: 1248 18603 40.578 48.4578 56.6931 18629.2 62.2633 82.2106 47.4496 18743.1 GPRESSURE: 1248 -2318.51 -28.9618 15.0901 -47.2625 -2611.1 59.6188 20.9938 53.4363 -2717.32 ENERGY: 1248 169.0836 557.4728 1697.1723 20.0436 -253538.6167 24332.4075 55.2103 0.0000 0.0000 -226707.2265 0.0000 -226707.2265 -226707.2265 0.0000 18658.4338 -2548.9760 609237.9502 18658.4338 -2548.9760 LINE MINIMIZER BRACKET: DX 1.12356e-05 1.2484e-06 DU -0.0350214 0.00976794 DUDX -127.134 211.454 249.047 PRESSURE: 1249 18603 40.5695 48.4531 56.6844 18629.2 62.2541 82.2065 47.4411 18743.1 GPRESSURE: 1249 -2318.5 -28.9745 15.0864 -47.2733 -2611.09 59.611 20.9879 53.4321 -2717.32 ENERGY: 1249 169.0763 557.4643 1697.1721 20.0417 -253538.5911 24332.4053 55.2102 0.0000 0.0000 -226707.2211 0.0000 -226707.2211 -226707.2211 0.0000 18658.4353 -2548.9733 609237.9502 18658.4353 -2548.9733 LINE MINIMIZER BRACKET: DX 1.12356e-06 1.2484e-06 DU -0.00542813 0.00976794 DUDX 177.53 211.454 249.047 PRESSURE: 1250 18603 40.5781 48.4581 56.6932 18629.2 62.2631 82.2107 47.4499 18743.1 GPRESSURE: 1250 -2318.51 -28.9617 15.0905 -47.2624 -2611.1 59.6186 20.9939 53.4366 -2717.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 169.0836 557.4728 1697.1723 20.0436 -253538.6180 24332.4077 55.2103 0.0000 0.0000 -226707.2277 0.0000 -226707.2277 -226707.2277 0.0000 18658.4336 -2548.9761 609237.9502 18658.4336 -2548.9761 LINE MINIMIZER REDUCING GRADIENT FROM 40984 TO 40.984 PRESSURE: 1251 18611.9 30.6387 37.3758 44.7796 18632.5 68.95 70.5342 53.7077 18732 GPRESSURE: 1251 -2322.03 -37.3104 -8.54083 -62.2044 -2609.24 56.1483 12.5589 49.1445 -2747.32 ENERGY: 1251 212.4352 577.3905 1698.6862 21.9570 -253625.5551 24363.7960 55.6129 0.0000 0.0000 -226695.6772 0.0000 -226695.6772 -226695.6772 0.0000 18658.8342 -2559.5299 609237.9502 18658.8342 -2559.5299 LINE MINIMIZER BRACKET: DX 0 0.00313663 DU 0 11.5505 DUDX -40984 -40984 48344.8 PRESSURE: 1252 18607.6 35.8068 43.4609 51.0162 18631 64.8894 76.9408 49.8786 18739.4 GPRESSURE: 1252 -2319.7 -33.0374 3.94394 -54.4108 -2609.89 57.7595 16.8766 51.2143 -2729.7 ENERGY: 1252 172.9485 556.6596 1696.9363 19.6194 -253581.6938 24343.4575 55.3564 0.0000 0.0000 -226736.7160 0.0000 -226736.7160 -226736.7160 0.0000 18659.3514 -2553.0970 609237.9502 18659.3514 -2553.0970 LINE MINIMIZER BRACKET: DX 0.00143902 0.00169761 DU -29.4883 41.0389 DUDX -40984 -60.7347 48344.8 PRESSURE: 1253 18608.1 35.2625 42.8642 50.3646 18631.2 65.2407 76.3119 50.2072 18738.8 GPRESSURE: 1253 -2319.88 -33.4936 2.66465 -55.2242 -2609.79 57.5634 16.4172 50.9697 -2731.32 ENERGY: 1253 175.1884 557.6761 1697.0148 19.7160 -253586.4120 24345.1374 55.3780 0.0000 0.0000 -226736.3014 0.0000 -226736.3014 -226736.3014 0.0000 18659.3774 -2553.6645 609237.9502 18659.3774 -2553.6645 LINE MINIMIZER BRACKET: DX 0.00143902 0.000169761 DU -29.4883 0.414611 DUDX -40984 -60.7347 4775.98 PRESSURE: 1254 18607.7 35.7611 43.4026 50.9594 18631 64.9347 76.8786 49.9225 18739.4 GPRESSURE: 1254 -2319.73 -33.0728 3.81706 -54.4842 -2609.88 57.7525 16.8319 51.1982 -2729.86 ENERGY: 1254 173.1555 556.7506 1696.9432 19.6277 -253582.1855 24343.6234 55.3585 0.0000 0.0000 -226736.7266 0.0000 -226736.7266 -226736.7266 0.0000 18659.3520 -2553.1560 609237.9502 18659.3520 -2553.1560 LINE MINIMIZER BRACKET: DX 1.69761e-05 0.000152785 DU -0.0105383 0.42515 DUDX -60.7347 422.649 4775.98 PRESSURE: 1255 18607.6 35.7718 43.4047 50.9727 18631 64.9202 76.8822 49.9094 18739.4 GPRESSURE: 1255 -2319.73 -33.0651 3.83379 -54.4673 -2609.89 57.7505 16.8318 51.1965 -2729.83 ENERGY: 1255 173.1133 556.7320 1696.9418 19.6260 -253582.1036 24343.5858 55.3581 0.0000 0.0000 -226736.7467 0.0000 -226736.7467 -226736.7467 0.0000 18659.3473 -2553.1482 609237.9502 18659.3473 -2553.1482 LINE MINIMIZER BRACKET: DX 1.35379e-05 3.43819e-06 DU -0.0306171 0.0200789 DUDX -60.7347 324.837 422.649 PRESSURE: 1256 18607.6 35.7673 43.4159 50.9683 18631 64.9096 76.8941 49.8984 18739.4 GPRESSURE: 1256 -2319.73 -33.0727 3.85104 -54.4724 -2609.89 57.7415 16.8421 51.1902 -2729.82 ENERGY: 1256 173.0967 556.7247 1696.9412 19.6253 -253582.0654 24343.5725 55.3579 0.0000 0.0000 -226736.7470 0.0000 -226736.7470 -226736.7470 0.0000 18659.3445 -2553.1450 609237.9502 18659.3445 -2553.1450 LINE MINIMIZER BRACKET: DX 1.21841e-05 1.35379e-06 DU -0.0309947 0.000377554 DUDX -60.7347 286.258 324.837 PRESSURE: 1257 18607.6 35.7703 43.4253 50.971 18631 64.9082 76.9036 49.8967 18739.4 GPRESSURE: 1257 -2319.73 -33.0704 3.86411 -54.4688 -2609.89 57.7459 16.8499 51.194 -2729.82 ENERGY: 1257 173.0818 556.7181 1696.9407 19.6247 -253582.0628 24343.5560 55.3578 0.0000 0.0000 -226736.7837 0.0000 -226736.7837 -226736.7837 0.0000 18659.3373 -2553.1479 609237.9502 18659.3373 -2553.1479 LINE MINIMIZER BRACKET: DX 1.09657e-05 1.21841e-06 DU -0.0676697 0.036675 DUDX -60.7347 251.512 286.258 PRESSURE: 1258 18607.6 35.7802 43.4263 50.9821 18631 64.9072 76.905 49.896 18739.4 GPRESSURE: 1258 -2319.73 -33.0568 3.8722 -54.4556 -2609.89 57.7471 16.8492 51.1946 -2729.81 ENERGY: 1258 173.0684 556.7122 1696.9403 19.6242 -253582.0377 24343.5508 55.3577 0.0000 0.0000 -226736.7842 0.0000 -226736.7842 -226736.7842 0.0000 18659.3391 -2553.1431 609237.9502 18659.3391 -2553.1431 LINE MINIMIZER BRACKET: DX 9.86916e-06 1.09657e-06 DU -0.0681604 0.00049072 DUDX -60.7347 220.326 251.512 PRESSURE: 1259 18607.6 35.7824 43.435 50.9846 18631 64.9052 76.9127 49.8935 18739.4 GPRESSURE: 1259 -2319.72 -33.0554 3.88458 -54.4527 -2609.89 57.7499 16.8566 51.1954 -2729.79 ENERGY: 1259 173.0564 556.7069 1696.9399 19.6237 -253581.9885 24343.5427 55.3575 0.0000 0.0000 -226736.7614 0.0000 -226736.7614 -226736.7614 0.0000 18659.3445 -2553.1347 609237.9502 18659.3445 -2553.1347 LINE MINIMIZER BRACKET: DX 9.86916e-07 1.09657e-06 DU -0.0228297 0.00049072 DUDX 192.116 220.326 251.512 PRESSURE: 1260 18607.6 35.7798 43.4265 50.9819 18631 64.9072 76.9043 49.8953 18739.4 GPRESSURE: 1260 -2314.06 -33.0054 4.82136 -53.8829 -2610.82 58.8183 17.2863 53.264 -2731.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 173.0684 556.7122 1696.9403 19.6242 -253582.0390 24343.5507 55.3577 0.0000 0.0000 -226736.7855 0.0000 -226736.7855 -226736.7855 0.0000 18659.3393 -2551.9670 609237.9502 18659.3393 -2551.9670 LINE MINIMIZER REDUCING GRADIENT FROM 43403.9 TO 43.4039 PRESSURE: 1261 18610.9 33.1792 33.2491 46.3836 18645.1 90.4631 66.0831 75.426 18775.7 GPRESSURE: 1261 -2339.83 -33.9666 -14.8178 -55.1617 -2604.56 92.734 0.693673 79.3122 -2700.44 ENERGY: 1261 206.7586 581.2285 1699.5980 22.8455 -253663.1612 24376.4706 55.7569 0.0000 0.0000 -226720.5030 0.0000 -226720.5030 -226720.5030 0.0000 18677.2097 -2548.2765 609237.9502 18677.2097 -2548.2765 LINE MINIMIZER BRACKET: DX 0 0.00279972 DU 0 16.2825 DUDX -43403.9 -43403.9 54915 PRESSURE: 1262 18610 34.5475 38.9839 48.8685 18638.2 75.8602 72.1788 60.8375 18755.8 GPRESSURE: 1262 -2324.45 -33.581 -3.8527 -54.576 -2606.74 73.8005 9.94559 64.7956 -2716.98 ENERGY: 1262 171.7675 558.4654 1697.3588 19.2290 -253620.8598 24355.0274 55.4946 0.0000 0.0000 -226763.5172 0.0000 -226763.5172 -226763.5172 0.0000 18667.9989 -2549.3889 609237.9502 18667.9989 -2549.3889 LINE MINIMIZER BRACKET: DX 0.00123446 0.00156527 DU -26.7316 43.0142 DUDX -43403.9 -50.7256 54915 PRESSURE: 1263 18610.2 34.3951 38.4213 48.6048 18638.9 77.2945 71.5807 62.2692 18757.8 GPRESSURE: 1263 -2325.88 -33.6434 -4.94645 -54.6566 -2606.4 75.7054 9.02262 66.2635 -2715.26 ENERGY: 1263 173.4204 559.7123 1697.4983 19.3798 -253625.4756 24356.8153 55.5164 0.0000 0.0000 -226763.1332 0.0000 -226763.1332 -226763.1332 0.0000 18669.0028 -2549.1766 609237.9502 18669.0028 -2549.1766 LINE MINIMIZER BRACKET: DX 0.00123446 0.000156527 DU -26.7316 0.383923 DUDX -43403.9 -50.7256 5448.91 PRESSURE: 1264 18610 34.5283 38.9285 48.8394 18638.2 75.9996 72.1192 60.9787 18756 GPRESSURE: 1264 -2324.61 -33.5908 -3.96322 -54.5901 -2606.7 73.9901 9.85148 64.9429 -2716.8 ENERGY: 1264 171.9143 558.5797 1697.3719 19.2420 -253621.3401 24355.1999 55.4967 0.0000 0.0000 -226763.5356 0.0000 -226763.5356 -226763.5356 0.0000 18668.0962 -2549.3709 609237.9502 18668.0962 -2549.3709 LINE MINIMIZER BRACKET: DX 1.56527e-05 0.000140874 DU -0.0184129 0.402336 DUDX -50.7256 498.996 5448.91 PRESSURE: 1265 18610 34.5311 38.9352 48.843 18638.2 75.9848 72.1269 60.9628 18756 GPRESSURE: 1265 -2324.58 -33.5921 -3.94725 -54.5899 -2606.73 73.9653 9.86504 64.9253 -2716.84 ENERGY: 1265 171.8922 558.5625 1697.3699 19.2400 -253621.3069 24355.1685 55.4964 0.0000 0.0000 -226763.5773 0.0000 -226763.5773 -226763.5773 0.0000 18668.0726 -2549.3819 609237.9502 18668.0726 -2549.3819 LINE MINIMIZER BRACKET: DX 1.33216e-05 2.33107e-06 DU -0.0601281 0.0417152 DUDX -50.7256 417.274 498.996 PRESSURE: 1266 18610 34.5374 38.9418 48.8493 18638.2 75.9709 72.133 60.9484 18756 GPRESSURE: 1266 -2324.55 -33.5856 -3.93411 -54.584 -2606.73 73.948 9.87142 64.9117 -2716.86 ENERGY: 1266 171.8796 558.5527 1697.3688 19.2389 -253621.2519 24355.1568 55.4962 0.0000 0.0000 -226763.5588 0.0000 -226763.5588 -226763.5588 0.0000 18668.0677 -2549.3809 609237.9502 18668.0677 -2549.3809 LINE MINIMIZER BRACKET: DX 1.33216e-06 2.33107e-06 DU -0.0184672 0.0417152 DUDX 370.388 417.274 498.996 PRESSURE: 1267 18610 34.531 38.9352 48.8431 18638.2 75.9848 72.127 60.9629 18756 GPRESSURE: 1267 -2324.58 -33.5922 -3.94725 -54.5898 -2606.73 73.9654 9.86513 64.9254 -2716.84 ENERGY: 1267 171.8922 558.5625 1697.3699 19.2400 -253621.3069 24355.1685 55.4964 0.0000 0.0000 -226763.5773 0.0000 -226763.5773 -226763.5773 0.0000 18668.0724 -2549.3821 609237.9502 18668.0724 -2549.3821 LINE MINIMIZER REDUCING GRADIENT FROM 36383.4 TO 36.3834 PRESSURE: 1268 18595.3 50.4925 33.4508 63.0223 18639.4 45.7944 65.7985 31.2865 18766.8 GPRESSURE: 1268 -2352.75 -19.4388 0.647271 -37.0633 -2602.62 41.2967 5.22003 34.6364 -2700.1 ENERGY: 1268 208.3520 577.3456 1698.5670 20.8787 -253703.5729 24393.4255 55.8624 0.0000 0.0000 -226749.1416 0.0000 -226749.1416 -226749.1416 0.0000 18667.1677 -2551.8252 609237.9502 18667.1677 -2551.8252 LINE MINIMIZER BRACKET: DX 0 0.00305959 DU 0 14.4358 DUDX -36383.4 -36383.4 45761.7 PRESSURE: 1269 18604.4 41.5555 36.7382 55.0788 18639.7 63.0019 69.5561 48.2056 18761.7 GPRESSURE: 1269 -2336.04 -27.219 -1.64994 -46.7447 -2603.72 59.8526 8.11103 51.8502 -2708.49 ENERGY: 1269 171.6302 559.0445 1697.2355 18.8700 -253660.3843 24369.8058 55.6246 0.0000 0.0000 -226788.1737 0.0000 -226788.1737 -226788.1737 0.0000 18668.5980 -2549.4188 609237.9502 18668.5980 -2549.4188 LINE MINIMIZER BRACKET: DX 0.00135419 0.00170541 DU -24.5964 39.0321 DUDX -36383.4 -8.91467 45761.7 LINE MINIMIZER REDUCING GRADIENT FROM 45071.3 TO 45.0713 PRESSURE: 1270 18651.5 38.0031 39.9989 49.8192 18616.6 57.1383 71.8618 42.9089 18791.9 GPRESSURE: 1270 -2278.38 -41.7726 14.442 -49.4472 -2638.29 54.4656 14.3565 50.8907 -2687.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 191.4889 566.9237 1698.7579 20.4385 -253738.8353 24409.4527 55.8933 0.0000 0.0000 -226795.8803 0.0000 -226795.8803 -226795.8803 0.0000 18686.6430 -2534.6841 609237.9502 18686.6430 -2534.6841 PRESSURE: 1271 18693.4 35.1497 42.2457 45.2597 18587.4 49.7237 73.1568 36.055 18817.5 GPRESSURE: 1271 -2225.76 -55.3854 28.8794 -50.9072 -2678.46 48.0117 18.7508 48.872 -2671.76 ENERGY: 1271 300.1543 629.4926 1705.2236 29.7144 -253799.9236 24465.0064 56.3741 0.0000 0.0000 -226613.9581 0.0000 -226613.9581 -226613.9581 0.0000 18699.4259 -2525.3258 609237.9502 18699.4259 -2525.3258 LINE MINIMIZER BRACKET: DX 0.00227144 0.00227144 DU -7.70664 181.922 DUDX -45071.3 38477.2 122355 PRESSURE: 1272 18630.5 39.4828 38.5974 52.0827 18628 60.071 70.898 45.5799 18778.6 GPRESSURE: 1272 -2304.25 -35.1889 7.16086 -48.3886 -2621.68 57.1111 11.6933 51.4525 -2696.31 ENERGY: 1272 171.3896 556.5159 1697.3513 18.6971 -253704.9322 24389.3264 55.7436 0.0000 0.0000 -226815.9083 0.0000 -226815.9083 -226815.9083 0.0000 18679.0356 -2540.7493 609237.9502 18679.0356 -2540.7493 LINE MINIMIZER BRACKET: DX 0.00122775 0.00104369 DU -27.7346 20.0279 DUDX -45071.3 -142.965 38477.2 PRESSURE: 1273 18632.7 39.3319 38.7329 51.854 18626.9 59.7936 70.99 45.3284 18779.9 GPRESSURE: 1273 -2301.62 -35.8416 7.88497 -48.5012 -2623.3 56.8551 11.9627 51.3977 -2695.41 ENERGY: 1273 172.5577 557.0229 1697.4385 18.7952 -253708.5596 24391.1780 55.7566 0.0000 0.0000 -226815.8107 0.0000 -226815.8107 -226815.8107 0.0000 18679.8260 -2540.1112 609237.9502 18679.8260 -2540.1112 LINE MINIMIZER BRACKET: DX 0.00122775 0.000104369 DU -27.7346 0.0975698 DUDX -45071.3 -142.965 3699.19 PRESSURE: 1274 18630.8 39.4701 38.6047 52.063 18627.9 60.0338 70.9008 45.5464 18778.7 GPRESSURE: 1274 -2303.99 -35.2488 7.23003 -48.3976 -2621.83 57.0745 11.7149 51.4339 -2696.23 ENERGY: 1274 171.4980 556.5614 1697.3595 18.7062 -253705.2710 24389.5077 55.7449 0.0000 0.0000 -226815.8933 0.0000 -226815.8933 -226815.8933 0.0000 18679.1182 -2540.6812 609237.9502 18679.1182 -2540.6812 LINE MINIMIZER BRACKET: DX 0.00122775 1.04369e-05 DU -27.7346 0.014917 DUDX -45071.3 -142.965 241.268 PRESSURE: 1275 18630.6 39.4813 38.5942 52.0816 18628 60.0717 70.8947 45.5808 18778.6 GPRESSURE: 1275 -2304.23 -35.1937 7.16499 -48.3912 -2621.69 57.1134 11.6906 51.4537 -2696.31 ENERGY: 1275 171.4004 556.5204 1697.3521 18.6980 -253704.9694 24389.3494 55.7437 0.0000 0.0000 -226815.9053 0.0000 -226815.9053 -226815.9053 0.0000 18679.0436 -2540.7424 609237.9502 18679.0436 -2540.7424 LINE MINIMIZER BRACKET: DX 0.00122775 1.04369e-06 DU -27.7346 0.00291239 DUDX -45071.3 -142.965 -104.522 PRESSURE: 1276 18630.5 39.483 38.5975 52.0828 18628 60.0715 70.8981 45.58 18778.6 GPRESSURE: 1276 -2304.25 -35.1887 7.1609 -48.3885 -2621.68 57.1117 11.6934 51.4526 -2696.31 ENERGY: 1276 171.3896 556.5159 1697.3513 18.6971 -253704.9319 24389.3265 55.7436 0.0000 0.0000 -226815.9078 0.0000 -226815.9078 -226815.9078 0.0000 18679.0357 -2540.7491 609237.9502 18679.0357 -2540.7491 LINE MINIMIZER REDUCING GRADIENT FROM 39106 TO 39.106 PRESSURE: 1277 18642 50.4376 20.9691 61.1996 18684.6 54.9468 52.2662 40.4671 18772.6 GPRESSURE: 1277 -2301.43 -29.2892 -9.5421 -35.1461 -2571.49 54.8439 -12.9701 45.4194 -2727.9 ENERGY: 1277 216.7591 567.3416 1699.0796 21.8000 -253791.8665 24434.7956 56.0920 0.0000 0.0000 -226795.9987 0.0000 -226795.9987 -226795.9987 0.0000 18699.7502 -2533.6059 609237.9502 18699.7502 -2533.6059 LINE MINIMIZER BRACKET: DX 0 0.00265187 DU 0 19.9091 DUDX -39106 -39106 54179.8 PRESSURE: 1278 18636.2 43.8107 31.1361 55.6394 18653.4 57.8753 63.0156 43.39 18776.9 GPRESSURE: 1278 -2302.14 -33.0339 0.131484 -43.198 -2598.71 56.1564 1.27425 48.9616 -2708.72 ENERGY: 1278 172.9552 553.9133 1697.5432 18.8693 -253743.3493 24406.4742 55.8576 0.0000 0.0000 -226837.7365 0.0000 -226837.7365 -226837.7365 0.0000 18688.8729 -2536.5226 609237.9502 18688.8729 -2536.5226 LINE MINIMIZER BRACKET: DX 0.00111238 0.00153949 DU -21.8287 41.7378 DUDX -39106 -37.2952 54179.8 LINE MINIMIZER REDUCING GRADIENT FROM 38540.1 TO 38.5401 PRESSURE: 1279 18638.5 35.6745 19.0356 45.6046 18673.5 67.3792 50.4741 52.6705 18807.2 GPRESSURE: 1279 -2316.54 -45.0297 -8.31297 -55.6314 -2587.19 62.6209 -15.0356 57.819 -2689.99 ENERGY: 1279 186.1609 569.5484 1697.2168 21.3971 -253830.0367 24447.6977 56.2890 0.0000 0.0000 -226851.7268 0.0000 -226851.7268 -226851.7268 0.0000 18706.3827 -2531.2400 609237.9502 18706.3827 -2531.2400 PRESSURE: 1280 18637.6 25.6154 7.36115 33.6476 18689 78.2657 38.3585 63.3322 18833.3 GPRESSURE: 1280 -2331.1 -60.4307 -14.8361 -71.0282 -2583.97 69.0284 -28.5163 68.2851 -2679.39 TIMING: 1280 CPU: 4.20583, 0.00314255/step Wall: 4.20583, 0.00314255/step, 0.00062851 hours remaining, 215.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 272.1340 634.9081 1700.3263 31.2038 -253902.6607 24503.1138 56.9110 0.0000 0.0000 -226704.0636 0.0000 -226704.0636 -226704.0636 0.0000 18719.9575 -2531.4864 609237.9502 18719.9575 -2531.4864 LINE MINIMIZER BRACKET: DX 0.00245445 0.00245445 DU -13.9903 147.663 DUDX -38540.1 27208.1 92962.9 PRESSURE: 1281 18638 39.223 23.9867 49.9392 18665.8 63.3023 55.607 48.686 18795.2 GPRESSURE: 1281 -2307.45 -43.5319 -2.92488 -53.5997 -2594.66 60.3068 -6.15826 55.5465 -2700.48 ENERGY: 1281 171.8483 556.9806 1696.9293 19.4671 -253795.8581 24428.9865 56.0875 0.0000 0.0000 -226865.5588 0.0000 -226865.5588 -226865.5588 0.0000 18699.6549 -2534.1996 609237.9502 18699.6549 -2534.1996 LINE MINIMIZER BRACKET: DX 0.00143979 0.00101466 DU -27.8223 13.832 DUDX -38540.1 -95.0664 27208.1 PRESSURE: 1282 18638 38.8794 23.4803 49.516 18666.6 63.7 55.0836 49.0731 18796.4 GPRESSURE: 1282 -2308.09 -44.0291 -3.27572 -54.1186 -2594.22 60.5708 -6.83297 55.9086 -2699.76 ENERGY: 1282 172.7176 557.8411 1696.9310 19.6038 -253799.4409 24430.7443 56.1062 0.0000 0.0000 -226865.4970 0.0000 -226865.4970 -226865.4970 0.0000 18700.3422 -2534.0214 609237.9502 18700.3422 -2534.0214 LINE MINIMIZER BRACKET: DX 0.00143979 0.000101466 DU -27.8223 0.0618473 DUDX -38540.1 -95.0664 2625.47 PRESSURE: 1283 18638 39.186 23.9323 49.8934 18665.9 63.3388 55.552 48.7205 18795.3 GPRESSURE: 1283 -2307.52 -43.5849 -2.96221 -53.6571 -2594.61 60.3308 -6.2319 55.5752 -2700.42 ENERGY: 1283 171.9296 557.0628 1696.9292 19.4802 -253796.2341 24429.1581 56.0894 0.0000 0.0000 -226865.5849 0.0000 -226865.5849 -226865.5849 0.0000 18699.7202 -2534.1847 609237.9502 18699.7202 -2534.1847 LINE MINIMIZER BRACKET: DX 1.01466e-05 9.13195e-05 DU -0.0260653 0.0879127 DUDX -95.0664 176.884 2625.47 PRESSURE: 1284 18638 39.1973 23.9398 49.9046 18665.8 63.3398 55.5596 48.722 18795.3 GPRESSURE: 1284 -2307.53 -43.5707 -2.95636 -53.6433 -2594.63 60.332 -6.22331 55.5779 -2700.43 ENERGY: 1284 171.9214 557.0545 1696.9292 19.4789 -253796.2258 24429.1322 56.0892 0.0000 0.0000 -226865.6204 0.0000 -226865.6204 -226865.6204 0.0000 18699.7054 -2534.1960 609237.9502 18699.7054 -2534.1960 LINE MINIMIZER BRACKET: DX 9.13195e-06 1.01466e-06 DU -0.0615841 0.0355187 DUDX -95.0664 149.754 176.884 PRESSURE: 1285 18638 39.1878 23.9499 49.8969 18665.8 63.3372 55.5701 48.7195 18795.3 GPRESSURE: 1285 -2307.52 -43.5817 -2.94428 -53.6515 -2594.63 60.3313 -6.20999 55.5773 -2700.43 ENERGY: 1285 171.9140 557.0471 1696.9292 19.4777 -253796.1709 24429.1209 56.0890 0.0000 0.0000 -226865.5930 0.0000 -226865.5930 -226865.5930 0.0000 18699.7030 -2534.1929 609237.9502 18699.7030 -2534.1929 LINE MINIMIZER BRACKET: DX 9.13195e-07 1.01466e-06 DU -0.0274326 0.0355187 DUDX 125.264 149.754 176.884 PRESSURE: 1286 18638 39.1976 23.9396 49.9046 18665.8 63.3395 55.5596 48.7222 18795.3 GPRESSURE: 1286 -2307.53 -43.5704 -2.95657 -53.6433 -2594.63 60.3317 -6.22328 55.5781 -2700.43 ENERGY: 1286 171.9214 557.0545 1696.9292 19.4789 -253796.2257 24429.1322 56.0892 0.0000 0.0000 -226865.6203 0.0000 -226865.6203 -226865.6203 0.0000 18699.7053 -2534.1960 609237.9502 18699.7053 -2534.1960 LINE MINIMIZER REDUCING GRADIENT FROM 43777.3 TO 43.7773 PRESSURE: 1287 18656.7 36.6089 36.1274 45.5563 18676 62.85 67.751 48.1824 18801.5 GPRESSURE: 1287 -2292.62 -49.5581 20.5376 -52.2669 -2595.81 52.5769 10.17 54.3475 -2709.51 ENERGY: 1287 182.0872 567.4032 1697.1867 20.1901 -253878.3109 24473.0298 56.4924 0.0000 0.0000 -226881.9215 0.0000 -226881.9215 -226881.9215 0.0000 18711.3968 -2532.6471 609237.9502 18711.3968 -2532.6471 PRESSURE: 1288 18671.5 32.8906 46.8863 40.0769 18682.5 60.812 78.5158 46.095 18804 GPRESSURE: 1288 -2282.03 -56.7275 42.0675 -51.9363 -2601.15 43.8103 24.7521 52.6168 -2723.09 ENERGY: 1288 265.5737 615.4586 1700.7527 24.0924 -253947.2492 24529.0355 57.0472 0.0000 0.0000 -226755.2891 0.0000 -226755.2891 -226755.2891 0.0000 18719.3312 -2535.4255 609237.9502 18719.3312 -2535.4255 LINE MINIMIZER BRACKET: DX 0.00199144 0.00199144 DU -16.3012 126.632 DUDX -43777.3 27463.9 99547.3 PRESSURE: 1289 18650 37.7546 31.6042 47.3803 18672.5 63.2159 63.2262 48.5666 18799.5 GPRESSURE: 1289 -2297.85 -47.0843 11.7007 -52.7299 -2594.84 55.6653 3.98798 54.9344 -2705.45 ENERGY: 1289 169.5602 558.9138 1696.6594 19.5593 -253848.2451 24454.7288 56.3192 0.0000 0.0000 -226892.5044 0.0000 -226892.5044 -226892.5044 0.0000 18707.3508 -2532.7105 609237.9502 18707.3508 -2532.7105 LINE MINIMIZER BRACKET: DX 0.00122435 0.000767091 DU -26.8841 10.5829 DUDX -43777.3 -164.542 27463.9 PRESSURE: 1290 18650.7 37.644 32.0606 47.2021 18672.9 63.2037 63.6836 48.554 18799.7 GPRESSURE: 1290 -2297.32 -47.3238 12.5908 -52.6855 -2594.9 55.3752 4.61094 54.8982 -2705.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 170.3247 559.5044 1696.6876 19.6017 -253851.3806 24456.4768 56.3355 0.0000 0.0000 -226892.4500 0.0000 -226892.4500 -226892.4500 0.0000 18707.7718 -2532.6837 609237.9502 18707.7718 -2532.6837 LINE MINIMIZER BRACKET: DX 0.00122435 7.67091e-05 DU -26.8841 0.054456 DUDX -43777.3 -164.542 2584.64 PRESSURE: 1291 18650.1 37.7379 31.644 47.3572 18672.6 63.2323 63.2678 48.5831 18799.5 GPRESSURE: 1291 -2297.8 -47.1134 11.785 -52.7276 -2594.84 55.6542 4.04891 54.9481 -2705.47 ENERGY: 1291 169.6318 558.9703 1696.6620 19.5634 -253848.5399 24454.9033 56.3208 0.0000 0.0000 -226892.4883 0.0000 -226892.4883 -226892.4883 0.0000 18707.3979 -2532.7025 609237.9502 18707.3979 -2532.7025 LINE MINIMIZER BRACKET: DX 0.00122435 7.67091e-06 DU -26.8841 0.01607 DUDX -43777.3 -164.542 110.439 PRESSURE: 1292 18650 37.7527 31.608 47.3775 18672.6 63.221 63.2303 48.5719 18799.5 GPRESSURE: 1292 -2297.84 -47.0871 11.7081 -52.7313 -2594.83 55.6685 3.99488 54.9386 -2705.45 ENERGY: 1292 169.5673 558.9194 1696.6597 19.5598 -253848.2659 24454.7493 56.3193 0.0000 0.0000 -226892.4911 0.0000 -226892.4911 -226892.4911 0.0000 18707.3586 -2532.7065 609237.9502 18707.3586 -2532.7065 LINE MINIMIZER BRACKET: DX 0.00122435 7.67091e-07 DU -26.8841 0.0133167 DUDX -43777.3 -164.542 -136.962 PRESSURE: 1293 18650 37.7546 31.6044 47.3804 18672.5 63.2159 63.2263 48.5669 18799.5 GPRESSURE: 1293 -2297.85 -47.0842 11.7009 -52.7297 -2594.83 55.6654 3.98811 54.9347 -2705.45 ENERGY: 1293 169.5602 558.9138 1696.6594 19.5593 -253848.2455 24454.7289 56.3192 0.0000 0.0000 -226892.5048 0.0000 -226892.5048 -226892.5048 0.0000 18707.3509 -2532.7103 609237.9502 18707.3509 -2532.7103 LINE MINIMIZER REDUCING GRADIENT FROM 40489.4 TO 40.4894 PRESSURE: 1294 18674.4 44.3994 22.6632 52.3946 18714.1 70.5313 54.3699 56.0365 18819.3 GPRESSURE: 1294 -2279.31 -35.8402 -1.92791 -42.5636 -2547.38 58.3649 -2.29194 60.7538 -2692.37 ENERGY: 1294 187.5459 559.1427 1698.3559 19.0341 -253932.5777 24496.9969 56.5228 0.0000 0.0000 -226914.9793 0.0000 -226914.9793 -226914.9793 0.0000 18735.9120 -2506.3554 609237.9502 18735.9120 -2506.3554 PRESSURE: 1295 18696.5 50.9369 13.4775 57.3035 18750.6 80.0582 45.2698 65.7176 18838.1 GPRESSURE: 1295 -2262.35 -25.1183 -15.9082 -32.6023 -2505.69 62.6814 -9.02438 68.5 -2680.8 ENERGY: 1295 262.2592 590.7051 1703.8824 24.8888 -254003.7235 24550.2654 56.8722 0.0000 0.0000 -226814.8504 0.0000 -226814.8504 -226814.8504 0.0000 18761.7190 -2482.9480 609237.9502 18761.7190 -2482.9480 LINE MINIMIZER BRACKET: DX 0.00208268 0.00208268 DU -22.4746 100.129 DUDX -40489.4 18707.7 76949.9 PRESSURE: 1296 18666.9 42.3329 25.5413 50.845 18701.5 67.9547 57.2226 53.4116 18813.2 GPRESSURE: 1296 -2285.02 -39.3315 2.46293 -45.7723 -2561.78 57.3178 -0.267227 58.7233 -2696.33 ENERGY: 1296 175.6044 555.6472 1697.3638 18.5057 -253907.2879 24482.4377 56.4425 0.0000 0.0000 -226921.2867 0.0000 -226921.2867 -226921.2867 0.0000 18727.1651 -2514.3771 609237.9502 18727.1651 -2514.3771 LINE MINIMIZER BRACKET: DX 0.00142228 0.0006604 DU -28.7819 6.30736 DUDX -40489.4 -19.8934 18707.7 LINE MINIMIZER REDUCING GRADIENT FROM 46987.5 TO 46.9875 PRESSURE: 1297 18698.7 30.5784 21.0923 37.5217 18704.2 54.0976 52.9657 39.9454 18837.4 GPRESSURE: 1297 -2260.59 -47.1918 -9.4802 -62.8309 -2568.94 34.617 -3.9794 42.7637 -2672.28 ENERGY: 1297 181.4799 565.9608 1698.6824 20.5601 -253988.3073 24524.1891 56.6523 0.0000 0.0000 -226940.7826 0.0000 -226940.7826 -226940.7826 0.0000 18746.7465 -2500.6026 609237.9502 18746.7465 -2500.6026 PRESSURE: 1298 18726.2 18.7164 16.0132 24.0907 18706.1 39.9885 48.0795 26.2293 18858.4 GPRESSURE: 1298 -2240.38 -55.8686 -21.9643 -80.0155 -2577.4 10.4823 -7.96492 25.6086 -2652.24 ENERGY: 1298 248.1144 607.8472 1701.9093 27.9180 -254057.0854 24576.1673 56.9961 0.0000 0.0000 -226838.1331 0.0000 -226838.1331 -226838.1331 0.0000 18763.5447 -2490.0045 609237.9502 18763.5447 -2490.0045 LINE MINIMIZER BRACKET: DX 0.0017168 0.0017168 DU -19.4959 102.65 DUDX -46987.5 24244.3 95543.2 PRESSURE: 1299 18688.3 34.6181 22.6948 42.0956 18703.3 58.8648 54.5014 44.5807 18829.6 GPRESSURE: 1299 -2268.4 -44.4249 -5.31277 -57.0093 -2566.32 42.5675 -2.66133 48.3877 -2680.06 ENERGY: 1299 172.6543 558.8513 1698.0060 19.2498 -253962.0807 24508.8602 56.5657 0.0000 0.0000 -226947.8935 0.0000 -226947.8935 -226947.8935 0.0000 18740.4108 -2504.9254 609237.9502 18740.4108 -2504.9254 LINE MINIMIZER BRACKET: DX 0.00113222 0.000584582 DU -26.6068 7.11087 DUDX -46987.5 -89.7884 24244.3 PRESSURE: 1300 18689.4 34.2236 22.5288 41.6466 18703.4 58.3785 54.3416 44.1077 18830.4 GPRESSURE: 1300 -2268.86 -42.8498 -6.866 -55.6327 -2566.59 43.4977 -3.35794 48.6569 -2679.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 173.2196 559.3916 1698.0632 19.3528 -253964.7421 24510.3378 56.5736 0.0000 0.0000 -226947.8035 0.0000 -226947.8035 -226947.8035 0.0000 18741.0628 -2505.1223 609237.9502 18741.0628 -2505.1223 LINE MINIMIZER BRACKET: DX 0.00113222 5.84582e-05 DU -26.6068 0.0899867 DUDX -46987.5 -89.7884 2336.9 PRESSURE: 1301 18688.4 34.5741 22.6808 42.0465 18703.3 58.8051 54.4885 44.5228 18829.7 GPRESSURE: 1301 -2269.59 -42.6157 -6.48565 -55.1209 -2566.37 44.1986 -3.23048 49.1525 -2680.65 ENERGY: 1301 172.7077 558.9037 1698.0116 19.2598 -253962.3676 24509.0021 56.5665 0.0000 0.0000 -226947.9163 0.0000 -226947.9163 -226947.9163 0.0000 18740.4697 -2505.5362 609237.9502 18740.4697 -2505.5362 LINE MINIMIZER BRACKET: DX 5.84582e-06 5.26124e-05 DU -0.0227723 0.112759 DUDX -89.7884 152.816 2336.9 PRESSURE: 1302 18688.4 34.5839 22.6804 42.0561 18703.3 58.8149 54.4884 44.5314 18829.7 GPRESSURE: 1302 -2269.61 -42.6067 -6.48443 -55.1098 -2566.37 44.2125 -3.23096 49.1615 -2680.65 ENERGY: 1302 172.7023 558.8984 1698.0110 19.2588 -253962.3480 24508.9860 56.5664 0.0000 0.0000 -226947.9250 0.0000 -226947.9250 -226947.9250 0.0000 18740.4614 -2505.5420 609237.9502 18740.4614 -2505.5420 LINE MINIMIZER BRACKET: DX 5.26124e-06 5.84582e-07 DU -0.0315499 0.00877757 DUDX -89.7884 128.357 152.816 PRESSURE: 1303 18688.4 34.5926 22.6894 42.0668 18703.3 58.8158 54.4963 44.5325 18829.7 GPRESSURE: 1303 -2269.61 -42.5979 -6.47278 -55.0978 -2566.36 44.2176 -3.22026 49.1628 -2680.66 ENERGY: 1303 172.6975 558.8937 1698.0105 19.2579 -253962.3114 24508.9767 56.5663 0.0000 0.0000 -226947.9088 0.0000 -226947.9088 -226947.9088 0.0000 18740.4590 -2505.5424 609237.9502 18740.4590 -2505.5424 LINE MINIMIZER BRACKET: DX 5.26124e-07 5.84582e-07 DU -0.0162837 0.00877757 DUDX 106.673 128.357 152.816 PRESSURE: 1304 18688.4 34.584 22.6804 42.056 18703.3 58.8151 54.4884 44.5315 18829.7 GPRESSURE: 1304 -2269.6 -42.6066 -6.48442 -55.1098 -2566.37 44.2127 -3.23097 49.1616 -2680.65 ENERGY: 1304 172.7023 558.8984 1698.0110 19.2588 -253962.3480 24508.9860 56.5664 0.0000 0.0000 -226947.9250 0.0000 -226947.9250 -226947.9250 0.0000 18740.4612 -2505.5421 609237.9502 18740.4612 -2505.5421 LINE MINIMIZER REDUCING GRADIENT FROM 38992 TO 38.992 PRESSURE: 1305 18700.1 38.5018 15.9217 44.7242 18717.5 68.2519 48.2057 54.4125 18836 GPRESSURE: 1305 -2271.61 -37.0395 -12.4889 -55.5341 -2562.49 51.1729 -10.1329 68.4603 -2675.03 ENERGY: 1305 182.7851 564.2935 1697.1956 19.6923 -254043.0289 24553.4922 56.8907 0.0000 0.0000 -226968.6795 0.0000 -226968.6795 -226968.6795 0.0000 18751.1986 -2503.0424 609237.9502 18751.1986 -2503.0424 PRESSURE: 1306 18710.2 40.8707 8.69604 45.8423 18728 79.445 41.4551 66.0498 18840.3 GPRESSURE: 1306 -2275.07 -32.4555 -19.0473 -56.2335 -2563.04 58.7643 -17.2731 88.5652 -2671.71 ENERGY: 1306 250.8047 599.8186 1698.7913 23.0983 -254113.0610 24607.1031 57.3615 0.0000 0.0000 -226876.0835 0.0000 -226876.0835 -226876.0835 0.0000 18759.5135 -2503.2732 609237.9502 18759.5135 -2503.2732 LINE MINIMIZER BRACKET: DX 0.00198586 0.00198586 DU -20.7544 92.596 DUDX -38992 18139.7 75450.8 PRESSURE: 1307 18696.5 37.4429 18.1264 44.0625 18713.4 65.063 50.2569 51.0836 18834.3 GPRESSURE: 1307 -2270.78 -38.6832 -10.4872 -55.3443 -2563.2 48.937 -7.8839 62.2486 -2676.58 ENERGY: 1307 173.3243 559.2524 1697.1770 19.2190 -254018.5770 24538.4365 56.7718 0.0000 0.0000 -226974.3961 0.0000 -226974.3961 -226974.3961 0.0000 18748.0769 -2503.5204 609237.9502 18748.0769 -2503.5204 LINE MINIMIZER BRACKET: DX 0.00135589 0.000629975 DU -26.471 5.71661 DUDX -38992 -92.8191 18139.7 PRESSURE: 1308 18696.9 37.5638 17.8978 44.1424 18713.8 65.3758 50.0429 51.4091 18834.5 GPRESSURE: 1308 -2270.86 -38.5069 -10.6934 -55.3558 -2563.1 49.162 -8.11991 62.8656 -2676.41 ENERGY: 1308 174.0075 559.6132 1697.1671 19.2525 -254021.0459 24539.9051 56.7830 0.0000 0.0000 -226974.3173 0.0000 -226974.3173 -226974.3173 0.0000 18748.4049 -2503.4556 609237.9502 18748.4049 -2503.4556 LINE MINIMIZER BRACKET: DX 0.00135589 6.29975e-05 DU -26.471 0.0787228 DUDX -38992 -92.8191 1723.56 PRESSURE: 1309 18696.6 37.4494 18.0941 44.0638 18713.4 65.0952 50.2268 51.1162 18834.3 GPRESSURE: 1309 -2270.8 -38.6674 -10.519 -55.3534 -2563.2 48.959 -7.91513 62.3084 -2676.57 ENERGY: 1309 173.3900 559.2871 1697.1759 19.2222 -254018.8663 24538.5782 56.7729 0.0000 0.0000 -226974.4400 0.0000 -226974.4400 -226974.4400 0.0000 18748.0992 -2503.5232 609237.9502 18748.0992 -2503.5232 LINE MINIMIZER BRACKET: DX 6.29975e-06 5.66978e-05 DU -0.0439614 0.122684 DUDX -92.8191 88.794 1723.56 PRESSURE: 1310 18696.6 37.4473 18.0901 44.0627 18713.5 65.0883 50.2223 51.1086 18834.3 GPRESSURE: 1310 -2270.79 -38.6716 -10.5231 -55.3531 -2563.19 48.9536 -7.92151 62.2995 -2676.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 173.3834 559.2836 1697.1760 19.2219 -254018.8010 24538.5652 56.7728 0.0000 0.0000 -226974.3982 0.0000 -226974.3982 -226974.3982 0.0000 18748.1048 -2503.5150 609237.9502 18748.1048 -2503.5150 LINE MINIMIZER BRACKET: DX 6.29975e-07 5.66978e-05 DU -0.0418136 0.122684 DUDX 70.586 88.794 1723.56 PRESSURE: 1311 18696.6 37.4496 18.0942 44.0637 18713.4 65.0952 50.2268 51.1164 18834.3 GPRESSURE: 1311 -2270.8 -38.6671 -10.519 -55.3535 -2563.2 48.959 -7.91514 62.3085 -2676.57 ENERGY: 1311 173.3900 559.2871 1697.1759 19.2222 -254018.8661 24538.5782 56.7729 0.0000 0.0000 -226974.4399 0.0000 -226974.4399 -226974.4399 0.0000 18748.0991 -2503.5233 609237.9502 18748.0991 -2503.5233 LINE MINIMIZER REDUCING GRADIENT FROM 45012.2 TO 45.0122 PRESSURE: 1312 18730.7 40.1206 21.4466 45.7626 18724.3 62.8219 54.0684 49.4828 18860.4 GPRESSURE: 1312 -2242.04 -37.7458 -3.0006 -51.5253 -2554.47 44.5375 -1.75414 62.7934 -2655.48 ENERGY: 1312 186.8068 563.9644 1696.5032 19.5406 -254098.8374 24582.6812 57.0721 0.0000 0.0000 -226992.2692 0.0000 -226992.2692 -226992.2692 0.0000 18771.8011 -2483.9979 609237.9502 18771.8011 -2483.9979 PRESSURE: 1313 18761.3 42.9274 23.2159 47.5966 18730.4 59.5019 56.3238 46.8011 18883.2 GPRESSURE: 1313 -2215.95 -37.543 2.86411 -47.6723 -2550.82 37.864 3.14584 61.6763 -2637.86 ENERGY: 1313 257.4726 601.0903 1699.1059 24.4276 -254168.7567 24635.5462 57.5105 0.0000 0.0000 -226893.6036 0.0000 -226893.6036 -226893.6036 0.0000 18791.6597 -2468.2098 609237.9502 18791.6597 -2468.2098 LINE MINIMIZER BRACKET: DX 0.00169277 0.00169277 DU -17.8293 98.6655 DUDX -45012.2 23887.9 92721.1 PRESSURE: 1314 18719.3 39.1537 20.4504 45.1336 18721.1 63.7362 52.9021 50.176 18851.7 GPRESSURE: 1314 -2251.69 -37.9902 -5.42744 -52.8833 -2556.9 46.3474 -3.75832 62.8222 -2662.34 ENERGY: 1314 175.6336 558.6451 1696.3609 18.8827 -254072.2199 24566.4368 56.9525 0.0000 0.0000 -226999.3084 0.0000 -226999.3084 -226999.3084 0.0000 18764.0366 -2490.3088 609237.9502 18764.0366 -2490.3088 LINE MINIMIZER BRACKET: DX 0.00110538 0.000587395 DU -24.8686 7.03929 DUDX -45012.2 -57.4259 23887.9 PRESSURE: 1315 18720.5 39.2537 20.5533 45.2002 18721.4 63.6586 53.0205 50.1189 18852.6 GPRESSURE: 1315 -2250.7 -37.9561 -5.1806 -52.7424 -2556.64 46.1883 -3.55731 62.8359 -2661.63 ENERGY: 1315 176.4397 558.9987 1696.3569 18.9230 -254074.9276 24568.0143 56.9637 0.0000 0.0000 -226999.2314 0.0000 -226999.2314 -226999.2314 0.0000 18764.8362 -2489.6560 609237.9502 18764.8362 -2489.6560 LINE MINIMIZER BRACKET: DX 0.00110538 5.87395e-05 DU -24.8686 0.0770912 DUDX -45012.2 -57.4259 2335.3 PRESSURE: 1316 18719.4 39.1561 20.4636 45.1322 18721.1 63.7268 52.9171 50.1695 18851.8 GPRESSURE: 1316 -2251.58 -37.9924 -5.39787 -52.8767 -2556.87 46.3298 -3.73682 62.8229 -2662.26 ENERGY: 1316 175.7111 558.6786 1696.3603 18.8865 -254072.4429 24566.5954 56.9536 0.0000 0.0000 -226999.2574 0.0000 -226999.2574 -226999.2574 0.0000 18764.1265 -2490.2349 609237.9502 18764.1265 -2490.2349 LINE MINIMIZER BRACKET: DX 0.00110538 5.87395e-06 DU -24.8686 0.0510855 DUDX -45012.2 -57.4259 182.073 PRESSURE: 1317 18719.3 39.1556 20.4522 45.1354 18721.1 63.7317 52.9034 50.17 18851.7 GPRESSURE: 1317 -2251.68 -37.9917 -5.4257 -52.8804 -2556.9 46.3402 -3.75425 62.8184 -2662.33 ENERGY: 1317 175.6414 558.6484 1696.3608 18.8831 -254072.2460 24566.4511 56.9526 0.0000 0.0000 -226999.3087 0.0000 -226999.3087 -226999.3087 0.0000 18764.0445 -2490.3033 609237.9502 18764.0445 -2490.3033 LINE MINIMIZER BRACKET: DX 5.87395e-07 5.28655e-06 DU -0.000298171 0.0513837 DUDX -57.4259 -33.2863 182.073 LINE MINIMIZER REDUCING GRADIENT FROM 38226.7 TO 38.2267 PRESSURE: 1318 18750.4 51.588 19.9042 57.0453 18742.1 57.5718 52.2756 44.5104 18881.9 GPRESSURE: 1318 -2233.34 -26.9688 -7.99481 -35.7783 -2544.07 38.8903 -4.27172 55.4021 -2654.66 ENERGY: 1318 180.8888 564.6141 1696.0418 19.9511 -254151.7180 24607.7005 57.1584 0.0000 0.0000 -227025.3634 0.0000 -227025.3634 -227025.3634 0.0000 18791.4516 -2477.3609 609237.9502 18791.4516 -2477.3609 PRESSURE: 1319 18778.8 62.0017 17.8509 66.9361 18759.7 53.4575 50.1437 40.8974 18910 GPRESSURE: 1319 -2217.72 -17.8101 -11.8912 -20.2102 -2535.49 32.6379 -6.07366 49.5964 -2648.37 ENERGY: 1319 230.5767 597.3419 1699.3795 27.9806 -254220.8652 24658.1101 57.4981 0.0000 0.0000 -226949.9783 0.0000 -226949.9783 -226949.9783 0.0000 18816.1569 -2467.1930 609237.9502 18816.1569 -2467.1930 LINE MINIMIZER BRACKET: DX 0.00199583 0.00199583 DU -26.0547 75.3851 DUDX -38226.7 12230 63276.6 PRESSURE: 1320 18743.1 48.7594 20.1461 54.3427 18737.4 58.8799 52.5367 45.6989 18874.8 GPRESSURE: 1320 -2231.96 -32.7393 -8.09943 -40.2065 -2543.53 42.5771 -2.86672 58.429 -2653.46 TIMING: 1320 CPU: 4.33101, 0.00312964/step Wall: 4.33101, 0.00312965/step, 0.000591155 hours remaining, 215.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 175.5327 560.7273 1695.7576 19.0755 -254133.4620 24596.9261 57.0964 0.0000 0.0000 -227028.3463 0.0000 -227028.3463 -227028.3463 0.0000 18785.0745 -2476.3177 609237.9502 18785.0745 -2476.3177 LINE MINIMIZER BRACKET: DX 0.00151314 0.000482685 DU -29.0375 2.98287 DUDX -38226.7 -76.2547 12230 PRESSURE: 1321 18743.8 49.0495 20.1324 54.6192 18737.9 58.7399 52.5211 45.5706 18875.5 GPRESSURE: 1321 -2231.53 -32.4815 -8.16427 -39.7979 -2543.24 42.4014 -2.8815 58.2548 -2653.29 ENERGY: 1321 175.9509 561.0437 1695.7759 19.1449 -254135.3099 24597.9832 57.1023 0.0000 0.0000 -227028.3091 0.0000 -227028.3091 -227028.3091 0.0000 18785.7221 -2476.0218 609237.9502 18785.7221 -2476.0218 LINE MINIMIZER BRACKET: DX 0.00151314 4.82685e-05 DU -29.0375 0.0372121 DUDX -38226.7 -76.2547 1149.32 PRESSURE: 1322 18743.2 48.7808 20.145 54.3625 18737.4 58.862 52.5353 45.6802 18874.8 GPRESSURE: 1322 -2231.9 -32.7212 -8.10467 -40.1732 -2543.5 42.5524 -2.87194 58.4076 -2653.45 ENERGY: 1322 175.5733 560.7582 1695.7594 19.0823 -254133.6310 24597.0304 57.0970 0.0000 0.0000 -227028.3303 0.0000 -227028.3303 -227028.3303 0.0000 18785.1433 -2476.2846 609237.9502 18785.1433 -2476.2846 LINE MINIMIZER BRACKET: DX 0.00151314 4.82685e-06 DU -29.0375 0.0159348 DUDX -38226.7 -76.2547 46.0902 PRESSURE: 1323 18743.1 48.763 20.1442 54.3468 18737.4 58.8775 52.5363 45.6962 18874.8 GPRESSURE: 1323 -2231.96 -32.7376 -8.1011 -40.2018 -2543.53 42.5743 -2.86992 58.426 -2653.46 ENERGY: 1323 175.5368 560.7304 1695.7578 19.0762 -254133.4776 24596.9348 57.0965 0.0000 0.0000 -227028.3451 0.0000 -227028.3451 -227028.3451 0.0000 18785.0809 -2476.3149 609237.9502 18785.0809 -2476.3149 LINE MINIMIZER BRACKET: DX 0.00151314 4.82685e-07 DU -29.0375 0.00116367 DUDX -38226.7 -76.2547 -64.1245 PRESSURE: 1324 18743.1 48.7592 20.1459 54.3427 18737.4 58.8799 52.5368 45.6992 18874.8 GPRESSURE: 1324 -2231.96 -32.7394 -8.09959 -40.2064 -2543.53 42.5771 -2.86666 58.4292 -2653.46 ENERGY: 1324 175.5327 560.7273 1695.7576 19.0755 -254133.4628 24596.9261 57.0964 0.0000 0.0000 -227028.3471 0.0000 -227028.3471 -227028.3471 0.0000 18785.0745 -2476.3177 609237.9502 18785.0745 -2476.3177 LINE MINIMIZER REDUCING GRADIENT FROM 45685.2 TO 45.6852 PRESSURE: 1325 18779.4 46.7645 18.8008 51.9237 18755.2 57.7814 50.7619 44.9362 18917.2 GPRESSURE: 1325 -2208.22 -39.364 -5.23464 -50.9287 -2530.48 42.9707 -3.93406 60.634 -2628.05 ENERGY: 1325 176.6218 569.9609 1696.6391 20.8152 -254217.6283 24642.5048 57.3243 0.0000 0.0000 -227053.7623 0.0000 -227053.7623 -227053.7623 0.0000 18817.2694 -2455.5859 609237.9502 18817.2694 -2455.5859 PRESSURE: 1326 18813.5 43.7418 17.1393 48.4753 18770.9 56.4244 48.6699 43.9125 18959.7 GPRESSURE: 1326 -2186.7 -45.8056 -2.31533 -61.1598 -2520.27 42.5797 -4.61752 62.5307 -2602.28 ENERGY: 1326 226.8651 607.8962 1699.3722 27.1237 -254290.2659 24698.4135 57.6776 0.0000 0.0000 -226972.9176 0.0000 -226972.9176 -226972.9176 0.0000 18848.0590 -2436.4185 609237.9502 18848.0590 -2436.4185 LINE MINIMIZER BRACKET: DX 0.00171662 0.00171662 DU -25.4151 80.8446 DUDX -45685.2 16021.1 77780.9 PRESSURE: 1327 18770.2 47.3676 19.2012 52.6361 18750.9 58.1151 51.2746 45.182 18906.2 GPRESSURE: 1327 -2214.11 -37.6674 -5.97057 -48.1592 -2533.54 42.9307 -3.65592 60.0718 -2634.64 ENERGY: 1327 171.5878 564.7435 1696.2332 19.9227 -254196.8330 24629.7280 57.2531 0.0000 0.0000 -227057.3646 0.0000 -227057.3646 -227057.3646 0.0000 18809.0770 -2460.7645 609237.9502 18809.0770 -2460.7645 LINE MINIMIZER BRACKET: DX 0.00127054 0.000446082 DU -29.0174 3.60232 DUDX -45685.2 -98.0378 16021.1 PRESSURE: 1328 18771.1 47.3112 19.1581 52.569 18751.3 58.0812 51.2189 45.1569 18907.3 GPRESSURE: 1328 -2213.52 -37.8326 -5.90126 -48.4352 -2533.22 42.9349 -3.68763 60.125 -2633.97 ENERGY: 1328 171.9408 565.1728 1696.2681 19.9979 -254198.9488 24630.9767 57.2599 0.0000 0.0000 -227057.3325 0.0000 -227057.3325 -227057.3325 0.0000 18809.9011 -2460.2397 609237.9502 18809.9011 -2460.2397 LINE MINIMIZER BRACKET: DX 0.00127054 4.46082e-05 DU -29.0174 0.0320519 DUDX -45685.2 -98.0378 1507.18 PRESSURE: 1329 18770.3 47.3572 19.1989 52.6248 18750.9 58.1113 51.2707 45.179 18906.3 GPRESSURE: 1329 -2214.05 -37.6874 -5.95813 -48.1888 -2533.52 42.9309 -3.65718 60.0749 -2634.58 ENERGY: 1329 171.6216 564.7856 1696.2367 19.9300 -254197.0735 24629.8545 57.2538 0.0000 0.0000 -227057.3913 0.0000 -227057.3913 -227057.3913 0.0000 18809.1525 -2460.7171 609237.9502 18809.1525 -2460.7171 LINE MINIMIZER BRACKET: DX 4.46082e-06 4.01474e-05 DU -0.0267105 0.0587624 DUDX -98.0378 62.6777 1507.18 PRESSURE: 1330 18770.3 47.3618 19.1957 52.6311 18750.9 58.1113 51.2676 45.1793 18906.3 GPRESSURE: 1330 -2214.06 -37.6836 -5.96371 -48.1792 -2533.54 42.9305 -3.66013 60.0752 -2634.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 171.6182 564.7813 1696.2363 19.9293 -254197.0870 24629.8373 57.2537 0.0000 0.0000 -227057.4307 0.0000 -227057.4307 -227057.4307 0.0000 18809.1366 -2460.7303 609237.9502 18809.1366 -2460.7303 LINE MINIMIZER BRACKET: DX 4.01474e-06 4.46082e-07 DU -0.0661458 0.0394353 DUDX -98.0378 46.4019 62.6777 PRESSURE: 1331 18770.3 47.3652 19.1945 52.6337 18750.9 58.1083 51.2668 45.1769 18906.2 GPRESSURE: 1331 -2214.07 -37.6788 -5.96572 -48.1756 -2533.54 42.9287 -3.6625 60.0722 -2634.59 ENERGY: 1331 171.6152 564.7775 1696.2360 19.9286 -254197.0567 24629.8246 57.2537 0.0000 0.0000 -227057.4210 0.0000 -227057.4210 -227057.4210 0.0000 18809.1321 -2460.7325 609237.9502 18809.1321 -2460.7325 LINE MINIMIZER BRACKET: DX 4.01474e-07 4.46082e-07 DU -0.0097381 0.0394353 DUDX 31.9274 46.4019 62.6777 PRESSURE: 1332 18770.3 47.3624 19.1954 52.6313 18750.9 58.1115 51.2678 45.1789 18906.3 GPRESSURE: 1332 -2214.06 -37.6831 -5.96405 -48.179 -2533.54 42.9307 -3.65999 60.0748 -2634.59 ENERGY: 1332 171.6182 564.7813 1696.2363 19.9293 -254197.0853 24629.8375 57.2537 0.0000 0.0000 -227057.4288 0.0000 -227057.4288 -227057.4288 0.0000 18809.1367 -2460.7302 609237.9502 18809.1367 -2460.7302 LINE MINIMIZER REDUCING GRADIENT FROM 45310.3 TO 45.3103 PRESSURE: 1333 18791.7 51.27 15.757 55.9651 18761.5 54.9983 47.446 42.4102 18921.5 GPRESSURE: 1333 -2192.04 -35.1133 -8.38967 -46.5713 -2523.37 46.724 -5.37441 59.1565 -2626.88 ENERGY: 1333 183.4619 567.3868 1697.0210 20.1534 -254287.9070 24683.9281 57.4876 0.0000 0.0000 -227078.4681 0.0000 -227078.4681 -227078.4681 0.0000 18824.8881 -2447.4312 609237.9502 18824.8881 -2447.4312 PRESSURE: 1334 18811.1 56.2902 13.8463 60.4127 18771.3 49.9493 45.1518 37.7059 18934.4 GPRESSURE: 1334 -2171.3 -30.6095 -9.07774 -42.3398 -2513.37 47.9927 -4.94304 56.2864 -2621.62 ENERGY: 1334 252.6512 601.6342 1701.5807 27.9305 -254365.1356 24750.1195 57.8722 0.0000 0.0000 -226973.3474 0.0000 -226973.3474 -226973.3474 0.0000 18838.9454 -2435.4314 609237.9502 18838.9454 -2435.4314 LINE MINIMIZER BRACKET: DX 0.00182831 0.00182831 DU -21.0393 105.121 DUDX -45310.3 22602.5 92347.3 PRESSURE: 1335 18784.8 49.8496 16.7524 54.7339 18758.1 56.248 48.5675 43.5456 18916.8 GPRESSURE: 1335 -2199.15 -36.1085 -7.74642 -47.3047 -2526.65 45.7362 -5.03242 59.6681 -2629.14 ENERGY: 1335 173.1876 562.9585 1696.3297 19.3284 -254259.2994 24664.7562 57.3935 0.0000 0.0000 -227085.3455 0.0000 -227085.3455 -227085.3455 0.0000 18819.9054 -2451.6443 609237.9502 18819.9054 -2451.6443 LINE MINIMIZER BRACKET: DX 0.00122256 0.00060575 DU -27.9167 6.87738 DUDX -45310.3 -217.032 22602.5 PRESSURE: 1336 18785.5 49.9876 16.6324 54.8541 18758.5 56.1257 48.4361 43.4375 18917.3 GPRESSURE: 1336 -2198.42 -36.014 -7.83387 -47.2391 -2526.31 45.8409 -5.08865 59.6213 -2628.88 ENERGY: 1336 173.9311 563.2372 1696.3790 19.3756 -254262.1728 24666.6212 57.4021 0.0000 0.0000 -227085.2266 0.0000 -227085.2266 -227085.2266 0.0000 18820.4254 -2451.2034 609237.9502 18820.4254 -2451.2034 LINE MINIMIZER BRACKET: DX 0.00122256 6.0575e-05 DU -27.9167 0.118884 DUDX -45310.3 -217.032 2048.01 PRESSURE: 1337 18784.9 49.8712 16.7297 54.7532 18758.1 56.2394 48.5438 43.5398 18916.8 GPRESSURE: 1337 -2199.08 -36.0907 -7.76349 -47.2932 -2526.63 45.7533 -5.04964 59.6689 -2629.1 ENERGY: 1337 173.2591 562.9848 1696.3344 19.3328 -254259.6021 24664.9413 57.3943 0.0000 0.0000 -227085.3554 0.0000 -227085.3554 -227085.3554 0.0000 18819.9547 -2451.6035 609237.9502 18819.9547 -2451.6035 LINE MINIMIZER BRACKET: DX 6.0575e-06 5.45175e-05 DU -0.00986532 0.128749 DUDX -217.032 9.32724 2048.01 LINE MINIMIZER REDUCING GRADIENT FROM 43796.8 TO 43.7968 PRESSURE: 1338 18808.6 60.5442 6.73983 64.6731 18777.9 64.8696 38.4715 52.7057 18953.6 GPRESSURE: 1338 -2177.7 -30.2217 -20.3653 -37.5178 -2510.36 54.2364 -15.9941 65.2017 -2592.88 ENERGY: 1338 185.1073 568.1187 1697.7022 21.2689 -254359.2493 24727.1557 57.6264 0.0000 0.0000 -227102.2701 0.0000 -227102.2701 -227102.2701 0.0000 18846.6847 -2426.9769 609237.9502 18846.6847 -2426.9769 PRESSURE: 1339 18829 69.5296 -3.52058 72.9058 18794 70.6918 28.1323 59.0683 18988.1 GPRESSURE: 1339 -2158.18 -26.1934 -32.599 -28.8264 -2497.54 59.3284 -26.6325 68.1815 -2557.99 ENERGY: 1339 260.4858 609.8059 1704.4079 34.1078 -254441.8894 24804.4450 58.0387 0.0000 0.0000 -226970.5982 0.0000 -226970.5982 -226970.5982 0.0000 18870.3758 -2404.5707 609237.9502 18870.3758 -2404.5707 LINE MINIMIZER BRACKET: DX 0.00208516 0.00208516 DU -16.9148 131.672 DUDX -43796.8 27623 99131.8 PRESSURE: 1340 18799.9 56.5923 10.6471 61.0132 18770.7 61.8574 42.4107 49.4843 18939.7 GPRESSURE: 1340 -2187.11 -32.0327 -11.4956 -39.1125 -2519.3 49.1643 -10.2779 64.0548 -2608.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 172.9858 561.7643 1696.4365 19.1569 -254322.7055 24701.4559 57.5154 0.0000 0.0000 -227113.3908 0.0000 -227113.3908 -227113.3908 0.0000 18836.7842 -2438.1879 609237.9502 18836.7842 -2438.1879 LINE MINIMIZER BRACKET: DX 0.00127925 0.000805913 DU -28.0354 11.1206 DUDX -43796.8 -42.4355 27623 LINE MINIMIZER REDUCING GRADIENT FROM 41603.5 TO 41.6035 PRESSURE: 1341 18792 41.4996 31.6683 45.2088 18782.1 58.3014 63.7699 46.3971 18960.1 GPRESSURE: 1341 -2211.27 -56.6008 14.9633 -54.3352 -2511.07 38.7468 19.1418 54.4328 -2593.26 ENERGY: 1341 190.9725 570.0208 1697.7800 22.7419 -254424.9893 24765.3296 57.8547 0.0000 0.0000 -227120.2899 0.0000 -227120.2899 -227120.2899 0.0000 18844.7254 -2438.5366 609237.9502 18844.7254 -2438.5366 PRESSURE: 1342 18778.2 23.5288 52.2122 26.524 18786.9 55.889 84.6531 44.4502 18979.2 GPRESSURE: 1342 -2239.61 -83.2914 41.1092 -71.3193 -2509.79 28.3911 48.2788 45.5669 -2580.13 ENERGY: 1342 289.7105 618.4103 1704.7891 36.8185 -254510.6530 24843.6174 58.3990 0.0000 0.0000 -226958.9084 0.0000 -226958.9084 -226958.9084 0.0000 18848.0795 -2443.1768 609237.9502 18848.0795 -2443.1768 LINE MINIMIZER BRACKET: DX 0.00217063 0.00217063 DU -6.8991 161.381 DUDX -41603.5 35465.5 113295 PRESSURE: 1343 18796.4 48.7858 22.0379 52.8203 18777.8 59.7102 53.9853 47.5907 18951 GPRESSURE: 1343 -2199.6 -45.117 2.84668 -47.1875 -2513.95 43.4724 5.61523 58.6966 -2599.78 ENERGY: 1343 172.7232 561.1927 1696.3838 19.8357 -254380.0913 24734.3623 57.6735 0.0000 0.0000 -227137.9201 0.0000 -227137.9201 -227137.9201 0.0000 18841.7210 -2437.7753 609237.9502 18841.7210 -2437.7753 LINE MINIMIZER BRACKET: DX 0.00117458 0.000996051 DU -24.5294 17.6303 DUDX -41603.5 -112.679 35465.5 PRESSURE: 1344 18796 48.0759 23.0036 52.0771 18778.3 59.5473 54.9671 47.4505 18951.9 GPRESSURE: 1344 -2200.71 -46.2565 4.06357 -47.8982 -2513.6 42.9905 6.96961 58.2559 -2599.11 ENERGY: 1344 173.7836 561.6894 1696.4639 20.0289 -254384.7412 24737.3293 57.6897 0.0000 0.0000 -227137.7566 0.0000 -227137.7566 -227137.7566 0.0000 18842.0655 -2437.8089 609237.9502 18842.0655 -2437.8089 LINE MINIMIZER BRACKET: DX 0.00117458 9.96051e-05 DU -24.5294 0.163547 DUDX -41603.5 -112.679 3431.07 PRESSURE: 1345 18796.3 48.7048 22.1306 52.736 18777.9 59.6967 54.0785 47.5803 18951.1 GPRESSURE: 1345 -2199.71 -45.2368 2.96797 -47.2719 -2513.92 43.4277 5.74113 58.6531 -2599.7 ENERGY: 1345 172.8216 561.2385 1696.3912 19.8541 -254380.5598 24734.6571 57.6751 0.0000 0.0000 -227137.9222 0.0000 -227137.9222 -227137.9222 0.0000 18841.7554 -2437.7775 609237.9502 18841.7554 -2437.7775 LINE MINIMIZER BRACKET: DX 9.96051e-06 8.96446e-05 DU -0.00204046 0.165588 DUDX -112.679 241.69 3431.07 PRESSURE: 1346 18796.3 48.7275 22.1049 52.7593 18777.8 59.6933 54.0535 47.5768 18951.1 GPRESSURE: 1346 -2199.67 -45.2063 2.93187 -47.2471 -2513.93 43.433 5.70863 58.6561 -2599.72 ENERGY: 1346 172.7948 561.2260 1696.3892 19.8491 -254380.4151 24734.5792 57.6747 0.0000 0.0000 -227137.9023 0.0000 -227137.9023 -227137.9023 0.0000 18841.7497 -2437.7743 609237.9502 18841.7497 -2437.7743 LINE MINIMIZER BRACKET: DX 2.69553e-06 8.96446e-05 DU -0.0199251 0.165588 DUDX 145.645 241.69 3431.07 PRESSURE: 1347 18796.3 48.7049 22.1306 52.736 18777.9 59.6966 54.0784 47.5802 18951.1 GPRESSURE: 1347 -2199.71 -45.2367 2.96797 -47.2719 -2513.92 43.4277 5.741 58.653 -2599.7 ENERGY: 1347 172.8216 561.2385 1696.3912 19.8541 -254380.5596 24734.6571 57.6751 0.0000 0.0000 -227137.9221 0.0000 -227137.9221 -227137.9221 0.0000 18841.7553 -2437.7776 609237.9502 18841.7553 -2437.7776 LINE MINIMIZER REDUCING GRADIENT FROM 42272.7 TO 42.2727 PRESSURE: 1348 18855.3 55.4312 15.6235 59.0081 18806.4 64.1501 48.1658 52.0164 18982.8 GPRESSURE: 1348 -2147.4 -38.9385 -4.15064 -34.8562 -2500.05 50.3712 0.78054 60.7686 -2580.46 ENERGY: 1348 182.0166 559.8773 1697.5407 21.4877 -254480.0205 24793.4454 57.9999 0.0000 0.0000 -227167.6529 0.0000 -227167.6529 -227167.6529 0.0000 18881.4974 -2409.3037 609237.9502 18881.4974 -2409.3037 PRESSURE: 1349 18912.8 61.3903 9.84078 64.5115 18834.7 68.5491 42.9749 56.4015 19014.6 GPRESSURE: 1349 -2095.17 -33.3523 -10.2852 -22.7072 -2486.98 56.527 -3.21734 62.5464 -2560.4 ENERGY: 1349 237.8684 588.3822 1701.8767 28.7751 -254564.1230 24864.8911 58.4818 0.0000 0.0000 -227083.8477 0.0000 -227083.8477 -227083.8477 0.0000 18920.6822 -2380.8512 609237.9502 18920.6822 -2380.8512 LINE MINIMIZER BRACKET: DX 0.00203992 0.00203992 DU -29.7309 83.8052 DUDX -42272.7 13195.8 69118 PRESSURE: 1350 18841.4 53.9204 17.0991 57.6047 18799.7 63.0707 49.5009 50.9405 18975.3 GPRESSURE: 1350 -2159.76 -40.356 -2.54361 -37.7618 -2503.22 48.791 1.85467 60.288 -2585.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 175.6151 557.4867 1696.9404 20.5630 -254457.7597 24778.3970 57.9084 0.0000 0.0000 -227170.8490 0.0000 -227170.8490 -227170.8490 0.0000 18872.1413 -2416.0218 609237.9502 18872.1413 -2416.0218 LINE MINIMIZER BRACKET: DX 0.00155526 0.00048466 DU -32.9269 3.19606 DUDX -42272.7 -52.0217 13195.8 PRESSURE: 1351 18842.8 54.0677 16.956 57.7408 18800.4 63.175 49.3711 51.045 18976 GPRESSURE: 1351 -2158.51 -40.2195 -2.70136 -37.4769 -2502.9 48.9487 1.74957 60.3346 -2584.62 ENERGY: 1351 176.1364 557.6483 1696.9919 20.6407 -254459.9933 24779.8779 57.9172 0.0000 0.0000 -227170.7809 0.0000 -227170.7809 -227170.7809 0.0000 18873.0850 -2415.3430 609237.9502 18873.0850 -2415.3430 LINE MINIMIZER BRACKET: DX 0.00155526 4.8466e-05 DU -32.9269 0.0680605 DUDX -42272.7 -52.0217 1267.54 PRESSURE: 1352 18841.6 53.9272 17.0829 57.61 18799.8 63.0865 49.4856 50.9571 18975.3 GPRESSURE: 1352 -2159.64 -40.3493 -2.56112 -37.7415 -2503.18 48.8107 1.84022 60.2999 -2585.05 ENERGY: 1352 175.6660 557.5021 1696.9455 20.5706 -254458.0168 24778.5487 57.9093 0.0000 0.0000 -227170.8745 0.0000 -227170.8745 -227170.8745 0.0000 18872.2308 -2415.9585 609237.9502 18872.2308 -2415.9585 LINE MINIMIZER BRACKET: DX 4.8466e-06 4.36194e-05 DU -0.025457 0.0935175 DUDX -52.0217 79.8129 1267.54 PRESSURE: 1353 18841.6 53.9248 17.0834 57.6073 18799.8 63.0861 49.4855 50.9555 18975.3 GPRESSURE: 1353 -2159.66 -40.3523 -2.56242 -37.7459 -2503.18 48.8087 1.84127 60.2985 -2585.04 ENERGY: 1353 175.6609 557.5006 1696.9449 20.5699 -254457.9814 24778.5359 57.9092 0.0000 0.0000 -227170.8600 0.0000 -227170.8600 -227170.8600 0.0000 18872.2252 -2415.9615 609237.9502 18872.2252 -2415.9615 LINE MINIMIZER BRACKET: DX 4.8466e-07 4.36194e-05 DU -0.0144908 0.0935175 DUDX 66.7725 79.8129 1267.54 PRESSURE: 1354 18841.6 53.9271 17.0829 57.61 18799.8 63.0865 49.4856 50.9574 18975.3 GPRESSURE: 1354 -2159.64 -40.3495 -2.56107 -37.7414 -2503.18 48.8107 1.84017 60.3002 -2585.05 ENERGY: 1354 175.6660 557.5021 1696.9455 20.5706 -254458.0169 24778.5487 57.9093 0.0000 0.0000 -227170.8746 0.0000 -227170.8746 -227170.8746 0.0000 18872.2309 -2415.9585 609237.9502 18872.2309 -2415.9585 LINE MINIMIZER REDUCING GRADIENT FROM 48827 TO 48.827 PRESSURE: 1355 18869.5 56.0176 17.2979 59.3665 18832.2 63.2281 50.655 51.2885 19023.3 GPRESSURE: 1355 -2148.69 -36.1448 -1.77697 -37.4339 -2483.66 47.4251 -0.93597 56.4963 -2545.44 ENERGY: 1355 184.9188 562.0907 1697.5810 20.1199 -254552.3989 24836.5305 58.1467 0.0000 0.0000 -227193.0113 0.0000 -227193.0113 -227193.0113 0.0000 18908.3450 -2392.5939 609237.9502 18908.3450 -2392.5939 PRESSURE: 1356 18898 57.5376 18.7024 60.5521 18861.9 62.1857 53.0155 50.4342 19068.7 GPRESSURE: 1356 -2135.88 -31.7969 -0.0827901 -36.4526 -2465.22 44.2387 -2.2055 51.4925 -2507.17 ENERGY: 1356 254.4106 595.6986 1701.6208 24.9331 -254631.8654 24907.1878 58.5188 0.0000 0.0000 -227089.4958 0.0000 -227089.4958 -227089.4958 0.0000 18942.8840 -2369.4218 609237.9502 18942.8840 -2369.4218 LINE MINIMIZER BRACKET: DX 0.00173337 0.00173337 DU -22.1367 103.515 DUDX -48827 23431.2 96230.2 PRESSURE: 1357 18860.4 55.4113 17.1221 58.869 18822 63.3019 50.1694 51.3 19008.1 GPRESSURE: 1357 -2152.34 -37.5319 -2.11224 -37.6236 -2489.8 48.0754 -0.169653 57.8588 -2558.04 ENERGY: 1357 175.3707 557.3653 1696.9338 19.6866 -254523.4458 24816.4703 58.0551 0.0000 0.0000 -227199.5639 0.0000 -227199.5639 -227199.5639 0.0000 18896.8739 -2400.0630 609237.9502 18896.8739 -2400.0630 LINE MINIMIZER BRACKET: DX 0.00117242 0.000560946 DU -28.6893 6.55266 DUDX -48827 -74.228 23431.2 PRESSURE: 1358 18861.4 55.475 17.1444 58.9217 18823.1 63.3004 50.2218 51.3062 19009.7 GPRESSURE: 1358 -2151.98 -37.3941 -2.07057 -37.6128 -2489.18 48.0196 -0.242726 57.7288 -2556.78 ENERGY: 1358 176.0422 557.6959 1696.9807 19.7051 -254526.4102 24818.4208 58.0636 0.0000 0.0000 -227199.5020 0.0000 -227199.5020 -227199.5020 0.0000 18898.0312 -2399.3119 609237.9502 18898.0312 -2399.3119 LINE MINIMIZER BRACKET: DX 0.00117242 5.60946e-05 DU -28.6893 0.0619755 DUDX -48827 -74.228 2268 PRESSURE: 1359 18860.5 55.4154 17.1246 58.8729 18822.2 63.3085 50.175 51.3089 19008.3 GPRESSURE: 1359 -2152.29 -37.5192 -2.10672 -37.6213 -2489.73 48.0776 -0.174703 57.8519 -2557.9 ENERGY: 1359 175.4351 557.3969 1696.9383 19.6882 -254523.6939 24816.6728 58.0559 0.0000 0.0000 -227199.5066 0.0000 -227199.5066 -227199.5066 0.0000 18897.0034 -2399.9747 609237.9502 18897.0034 -2399.9747 LINE MINIMIZER BRACKET: DX 0.00117242 5.60946e-06 DU -28.6893 0.05735 DUDX -48827 -74.228 160.026 PRESSURE: 1360 18860.5 55.4174 17.1227 58.8746 18822.1 63.3031 50.1715 51.3024 19008.1 GPRESSURE: 1360 -2157.25 -35.5696 -0.0178484 -37.2788 -2489.75 44.9683 -0.541729 54.8886 -2560.77 TIMING: 1360 CPU: 4.45633, 0.00313294/step Wall: 4.45633, 0.00313294/step, 0.000556968 hours remaining, 215.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 175.3771 557.3684 1696.9343 19.6868 -254523.4731 24816.4921 58.0552 0.0000 0.0000 -227199.5592 0.0000 -227199.5592 -227199.5592 0.0000 18896.8877 -2402.5883 609237.9502 18896.8877 -2402.5883 LINE MINIMIZER BRACKET: DX 0.00117242 5.60946e-07 DU -28.6893 0.00474954 DUDX -48827 -74.228 -51.108 PRESSURE: 1361 18860.4 55.4113 17.122 58.8687 18822 63.3022 50.1697 51.3011 19008.1 GPRESSURE: 1361 -2157.26 -35.5776 -0.0201255 -37.2842 -2489.76 44.9707 -0.543438 54.8883 -2560.79 ENERGY: 1361 175.3707 557.3653 1696.9338 19.6866 -254523.4488 24816.4701 58.0551 0.0000 0.0000 -227199.5672 0.0000 -227199.5672 -227199.5672 0.0000 18896.8732 -2402.5994 609237.9502 18896.8732 -2402.5994 LINE MINIMIZER REDUCING GRADIENT FROM 49039.3 TO 49.0393 PRESSURE: 1362 18888.8 65.1238 22.7597 68.4909 18850.4 64.1679 56.9767 52.7165 19035.3 GPRESSURE: 1362 -2137.36 -24.4294 9.09103 -22.3913 -2467.46 36.8782 4.95139 50.4539 -2542.79 ENERGY: 1362 177.8052 567.8152 1697.6529 19.9250 -254616.7059 24876.5453 58.2987 0.0000 0.0000 -227218.6637 0.0000 -227218.6637 -227218.6637 0.0000 18924.8228 -2382.5328 609237.9502 18924.8228 -2382.5328 PRESSURE: 1363 18914.1 75.8036 30.068 79.081 18874.9 65.1076 65.4553 54.2049 19060.3 GPRESSURE: 1363 -2119.24 -12.3793 19.7837 -6.45801 -2448.14 28.615 12.3671 46.1687 -2526.76 ENERGY: 1363 241.7569 607.3414 1703.3656 28.5062 -254694.9138 24949.2021 58.7090 0.0000 0.0000 -227106.0325 0.0000 -227106.0325 -227106.0325 0.0000 18949.7580 -2364.7127 609237.9502 18949.7580 -2364.7127 LINE MINIMIZER BRACKET: DX 0.00171603 0.00171603 DU -19.0965 112.631 DUDX -49039.3 27013.2 104559 PRESSURE: 1364 18879.2 61.6105 20.6007 65.0092 18840.8 63.8521 54.4025 52.2056 19026 GPRESSURE: 1364 -2144.12 -28.451 5.71173 -27.7964 -2474.95 39.7784 2.81771 52.0001 -2548.87 ENERGY: 1364 169.9724 560.7178 1696.7719 18.9016 -254585.3913 24853.9519 58.1933 0.0000 0.0000 -227226.8824 0.0000 -227226.8824 -227226.8824 0.0000 18915.3176 -2389.3133 609237.9502 18915.3176 -2389.3133 LINE MINIMIZER BRACKET: DX 0.00110835 0.000607677 DU -27.3152 8.21876 DUDX -49039.3 -183.471 27013.2 PRESSURE: 1365 18880.2 61.9542 20.8046 65.3501 18841.8 63.8807 54.6483 52.2528 19026.9 GPRESSURE: 1365 -2143.43 -28.0577 6.03504 -27.2648 -2474.18 39.49 3.01699 51.8402 -2548.24 ENERGY: 1365 170.4102 561.2560 1696.8291 18.9571 -254588.6088 24856.1378 58.2029 0.0000 0.0000 -227226.8156 0.0000 -227226.8156 -227226.8156 0.0000 18916.2871 -2388.6195 609237.9502 18916.2871 -2388.6195 LINE MINIMIZER BRACKET: DX 0.00110835 6.07677e-05 DU -27.3152 0.066799 DUDX -49039.3 -183.471 2521.27 PRESSURE: 1366 18879.3 61.6477 20.6143 65.0467 18840.9 63.8382 54.4213 52.1945 19026.1 GPRESSURE: 1366 -2144.05 -28.4073 5.73411 -27.7386 -2474.89 39.7299 2.83317 51.9704 -2548.81 ENERGY: 1366 170.0127 560.7699 1696.7773 18.9067 -254585.7497 24854.1616 58.1943 0.0000 0.0000 -227226.9271 0.0000 -227226.9271 -227226.9271 0.0000 18915.4085 -2389.2496 609237.9502 18915.4085 -2389.2496 LINE MINIMIZER BRACKET: DX 6.07677e-06 5.46909e-05 DU -0.0446928 0.111492 DUDX -183.471 86.777 2521.27 PRESSURE: 1367 18879.3 61.6453 20.6139 65.0444 18840.9 63.8445 54.4201 52.1999 19026 GPRESSURE: 1367 -2144.06 -28.4102 5.73181 -27.7424 -2474.91 39.7438 2.83129 51.975 -2548.81 ENERGY: 1367 170.0086 560.7647 1696.7768 18.9062 -254585.7268 24854.1375 58.1942 0.0000 0.0000 -227226.9388 0.0000 -227226.9388 -227226.9388 0.0000 18915.3961 -2389.2592 609237.9502 18915.3961 -2389.2592 LINE MINIMIZER BRACKET: DX 5.46909e-06 6.07677e-07 DU -0.0563978 0.011705 DUDX -183.471 59.7906 86.777 PRESSURE: 1368 18879.3 61.6423 20.6202 65.0404 18840.9 63.8407 54.4259 52.1962 19026 GPRESSURE: 1368 -2144.06 -28.4146 5.73645 -27.7492 -2474.9 39.7413 2.8387 51.9728 -2548.82 ENERGY: 1368 170.0050 560.7600 1696.7763 18.9057 -254585.6691 24854.1220 58.1941 0.0000 0.0000 -227226.9060 0.0000 -227226.9060 -227226.9060 0.0000 18915.3934 -2389.2599 609237.9502 18915.3934 -2389.2599 LINE MINIMIZER BRACKET: DX 5.46909e-07 6.07677e-07 DU -0.0327969 0.011705 DUDX 35.2774 59.7906 86.777 PRESSURE: 1369 18879.3 61.6452 20.6139 65.0444 18840.8 63.8447 54.42 52.2 19026 GPRESSURE: 1369 -2144.06 -28.4103 5.73174 -27.7424 -2474.91 39.744 2.83128 51.9751 -2548.81 ENERGY: 1369 170.0086 560.7647 1696.7768 18.9062 -254585.7270 24854.1375 58.1942 0.0000 0.0000 -227226.9390 0.0000 -227226.9390 -227226.9390 0.0000 18915.3960 -2389.2593 609237.9502 18915.3960 -2389.2593 LINE MINIMIZER REDUCING GRADIENT FROM 38660.1 TO 38.6601 PRESSURE: 1370 18914.8 66.1675 25.1675 69.5778 18859 65.731 60.1749 55.0399 19039.9 GPRESSURE: 1370 -2111.91 -23.1094 9.8014 -16.656 -2470.57 36.487 4.12788 50.9901 -2553.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 189.1190 566.9030 1699.3434 22.0893 -254692.0054 24917.5942 58.4928 0.0000 0.0000 -227238.4636 0.0000 -227238.4636 -227238.4636 0.0000 18937.9196 -2378.7518 609237.9502 18937.9196 -2378.7518 PRESSURE: 1371 18944 70.3477 29.7657 73.7692 18876.2 67.8614 65.9725 58.1295 19049.9 GPRESSURE: 1371 -2085.66 -18.5639 13.9953 -5.72539 -2466.79 33.2961 5.59382 50.0555 -2561.18 ENERGY: 1371 280.9234 600.8268 1706.4365 36.5899 -254781.4317 24994.8980 58.9895 0.0000 0.0000 -227102.7676 0.0000 -227102.7676 -227102.7676 0.0000 18956.7210 -2371.2105 609237.9502 18956.7210 -2371.2105 LINE MINIMIZER BRACKET: DX 0.00219788 0.00219788 DU -11.5246 135.696 DUDX -38660.1 28130.5 95124.9 PRESSURE: 1372 18900.7 64.2557 23.2691 67.6603 18851.6 64.8786 57.7692 53.7853 19034.6 GPRESSURE: 1372 -2124.68 -25.2911 8.10015 -21.3656 -2472.16 37.8212 3.58119 51.3576 -2551.3 ENERGY: 1372 172.1484 560.9573 1697.4477 19.4741 -254649.2202 24889.2985 58.3428 0.0000 0.0000 -227251.5513 0.0000 -227251.5513 -227251.5513 0.0000 18928.9454 -2382.7109 609237.9502 18928.9454 -2382.7109 LINE MINIMIZER BRACKET: DX 0.0012716 0.00092628 DU -24.6122 13.0876 DUDX -38660.1 -101.547 28130.5 PRESSURE: 1373 18902.2 64.45 23.4504 67.8576 18852.3 64.9688 58.0017 53.9157 19035.2 GPRESSURE: 1373 -2123.35 -25.0641 8.25859 -20.8898 -2471.98 37.6971 3.63008 51.3275 -2551.51 ENERGY: 1373 173.2627 561.3288 1697.5886 19.6484 -254653.5933 24892.0206 58.3563 0.0000 0.0000 -227251.3879 0.0000 -227251.3879 -227251.3879 0.0000 18929.8812 -2382.2795 609237.9502 18929.8812 -2382.2795 LINE MINIMIZER BRACKET: DX 0.0012716 9.2628e-05 DU -24.6122 0.1634 DUDX -38660.1 -101.547 2722.84 PRESSURE: 1374 18900.8 64.2758 23.2859 67.6815 18851.6 64.8897 57.7925 53.8001 19034.6 GPRESSURE: 1374 -2124.55 -25.2658 8.11175 -21.3133 -2472.14 37.8139 3.5868 51.356 -2551.32 ENERGY: 1374 172.2540 560.9923 1697.4613 19.4907 -254649.6601 24889.5714 58.3442 0.0000 0.0000 -227251.5463 0.0000 -227251.5463 -227251.5463 0.0000 18929.0399 -2382.6681 609237.9502 18929.0399 -2382.6681 LINE MINIMIZER BRACKET: DX 0.0012716 9.2628e-06 DU -24.6122 0.00498891 DUDX -38660.1 -101.547 180.627 PRESSURE: 1375 18900.7 64.2648 23.2745 67.6702 18851.6 64.8798 57.775 53.7862 19034.6 GPRESSURE: 1375 -2124.67 -25.2813 8.10455 -21.354 -2472.14 37.8178 3.58706 51.356 -2551.29 ENERGY: 1375 172.1589 560.9608 1697.4491 19.4757 -254649.2535 24889.3307 58.3430 0.0000 0.0000 -227251.5353 0.0000 -227251.5353 -227251.5353 0.0000 18928.9597 -2382.7021 609237.9502 18928.9597 -2382.7021 LINE MINIMIZER BRACKET: DX 0.0012716 9.2628e-07 DU -24.6122 0.0160131 DUDX -38660.1 -101.547 -73.2928 PRESSURE: 1376 18900.7 64.2555 23.269 67.6603 18851.6 64.8785 57.7693 53.7852 19034.6 GPRESSURE: 1376 -2124.68 -25.2913 8.10004 -21.3655 -2472.16 37.8211 3.58123 51.3574 -2551.3 ENERGY: 1376 172.1484 560.9573 1697.4477 19.4741 -254649.2188 24889.2984 58.3428 0.0000 0.0000 -227251.5500 0.0000 -227251.5500 -227251.5500 0.0000 18928.9453 -2382.7109 609237.9502 18928.9453 -2382.7109 LINE MINIMIZER REDUCING GRADIENT FROM 44556.4 TO 44.5564 PRESSURE: 1377 18931.3 53.7434 20.7641 57.0454 18887.6 67.6386 56.1397 57.5899 19062.4 GPRESSURE: 1377 -2098 -28.3499 4.57863 -35.5882 -2436.37 39.2764 -1.1531 49.9527 -2531.39 ENERGY: 1377 182.3138 562.2906 1699.7748 21.9041 -254754.6173 24951.1024 58.5903 0.0000 0.0000 -227278.6412 0.0000 -227278.6412 -227278.6412 0.0000 18960.4086 -2355.2545 609237.9502 18960.4086 -2355.2545 PRESSURE: 1378 18961.9 40.9919 17.2868 44.1925 18923 66.7027 53.5364 57.7002 19091 GPRESSURE: 1378 -2069.5 -33.8721 0.795384 -51.3933 -2401.27 36.3803 -5.89604 44.1984 -2509.09 ENERGY: 1378 241.7985 592.6031 1705.8982 29.2170 -254840.2758 25027.9805 58.9976 0.0000 0.0000 -227183.7809 0.0000 -227183.7809 -227183.7809 0.0000 18991.9591 -2326.6208 609237.9502 18991.9591 -2326.6208 LINE MINIMIZER BRACKET: DX 0.00198016 0.00198016 DU -27.0912 94.8603 DUDX -44556.4 17174.3 78429.8 PRESSURE: 1379 18922.8 56.8667 21.5463 60.1971 18877.7 67.2377 56.6781 56.8976 19054.6 GPRESSURE: 1379 -2105.52 -27.3485 5.57233 -31.567 -2446.25 39.2854 0.165072 50.7694 -2537.05 ENERGY: 1379 174.4604 558.9876 1698.6512 20.7438 -254727.2523 24932.4914 58.5054 0.0000 0.0000 -227283.4125 0.0000 -227283.4125 -227283.4125 0.0000 18951.6978 -2362.9420 609237.9502 18951.6978 -2362.9420 LINE MINIMIZER BRACKET: DX 0.00142908 0.000551078 DU -31.8625 4.77124 DUDX -44556.4 -49.7752 17174.3 PRESSURE: 1380 18923.6 56.5605 21.4803 59.8879 18878.7 67.2972 56.6357 56.9872 19055.4 GPRESSURE: 1380 -2104.17 -26.6888 1.99332 -31.889 -2441.71 41.5442 -4.37809 49.3662 -2535.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 175.0723 559.2147 1698.7478 20.8429 -254730.0883 24934.2974 58.5133 0.0000 0.0000 -227283.4000 0.0000 -227283.4000 -227283.4000 0.0000 18952.5620 -2360.5288 609237.9502 18952.5620 -2360.5288 LINE MINIMIZER BRACKET: DX 0.00142908 5.51078e-05 DU -31.8625 0.0124228 DUDX -44556.4 -49.7752 1670.66 PRESSURE: 1381 18922.8 56.8296 21.5384 60.1595 18877.8 67.2522 56.672 56.9153 19054.7 GPRESSURE: 1381 -2104.83 -26.6108 2.07356 -31.5346 -2442.57 41.5318 -4.26691 49.4296 -2536.21 ENERGY: 1381 174.5199 559.0093 1698.6607 20.7536 -254727.5269 24932.6776 58.5062 0.0000 0.0000 -227283.3997 0.0000 -227283.3997 -227283.3997 0.0000 18951.7899 -2361.2047 609237.9502 18951.7899 -2361.2047 LINE MINIMIZER BRACKET: DX 0.00142908 5.51078e-06 DU -31.8625 0.0127216 DUDX -44556.4 -49.7752 122.371 PRESSURE: 1382 18922.8 56.8613 21.547 60.1913 18877.7 67.2405 56.6791 56.9015 19054.7 GPRESSURE: 1382 -2104.92 -26.5966 2.0823 -31.4955 -2442.68 41.5257 -4.25539 49.4303 -2536.25 ENERGY: 1382 174.4663 558.9898 1698.6522 20.7448 -254727.2961 24932.5090 58.5054 0.0000 0.0000 -227283.4286 0.0000 -227283.4286 -227283.4286 0.0000 18951.7030 -2361.2827 609237.9502 18951.7030 -2361.2827 LINE MINIMIZER BRACKET: DX 5.51078e-07 4.9597e-06 DU -0.0161756 0.0288971 DUDX -49.7752 -32.541 122.371 LINE MINIMIZER REDUCING GRADIENT FROM 51754.2 TO 51.7542 PRESSURE: 1383 18961.4 53.1674 29.1381 56.2516 18911.8 67.3873 64.8313 58.2875 19092.2 GPRESSURE: 1383 -2072.68 -30.3411 11.013 -39.4839 -2414.09 40.8215 9.73851 48.006 -2503.62 ENERGY: 1383 182.1220 565.8602 1697.2602 19.8123 -254832.4300 25001.7753 58.7834 0.0000 0.0000 -227306.8167 0.0000 -227306.8167 -227306.8167 0.0000 18988.4423 -2330.1299 609237.9502 18988.4423 -2330.1299 PRESSURE: 1384 19002.6 47.4479 38.1232 50.2854 18945.2 66.6048 74.3768 58.7445 19130.8 GPRESSURE: 1384 -2038.32 -35.7667 21.1139 -49.1747 -2383.77 39.0568 25.6526 46.1927 -2469.48 ENERGY: 1384 248.4120 609.7771 1698.1238 22.7183 -254914.3918 25088.7976 59.2170 0.0000 0.0000 -227187.3462 0.0000 -227187.3462 -227187.3462 0.0000 19026.1671 -2297.1890 609237.9502 19026.1671 -2297.1890 LINE MINIMIZER BRACKET: DX 0.0018063 0.0018063 DU -23.3881 119.471 DUDX -51754.2 26148.4 106049 PRESSURE: 1385 18948.3 54.6398 26.4587 57.8062 18900.5 67.4654 61.9647 57.9506 19079.6 GPRESSURE: 1385 -2083.63 -28.8892 7.90831 -36.6882 -2423.71 41.1787 4.84485 48.5426 -2514.62 ENERGY: 1385 173.0388 559.4041 1697.4721 19.6914 -254799.8228 24976.7942 58.6731 0.0000 0.0000 -227314.7491 0.0000 -227314.7491 -227314.7491 0.0000 18976.1244 -2340.6557 609237.9502 18976.1244 -2340.6557 LINE MINIMIZER BRACKET: DX 0.00120226 0.000604042 DU -31.3204 7.93234 DUDX -51754.2 -251.37 26148.4 PRESSURE: 1386 18949.6 54.506 26.728 57.6652 18901.7 67.4439 62.2525 57.9717 19080.8 GPRESSURE: 1386 -2082.55 -29.0216 8.22267 -36.9601 -2422.75 41.1288 5.33228 48.4738 -2513.52 ENERGY: 1386 173.6507 559.8548 1697.4392 19.6840 -254803.1771 24979.2056 58.6834 0.0000 0.0000 -227314.6594 0.0000 -227314.6594 -227314.6594 0.0000 18977.3569 -2339.6061 609237.9502 18977.3569 -2339.6061 LINE MINIMIZER BRACKET: DX 0.00120226 6.04042e-05 DU -31.3204 0.0896979 DUDX -51754.2 -251.37 2367.08 PRESSURE: 1387 18948.4 54.628 26.4859 57.7956 18900.7 67.4542 61.9945 57.9431 19079.7 GPRESSURE: 1387 -2083.53 -28.9019 7.93857 -36.7127 -2423.6 41.1649 4.89758 48.5228 -2514.5 ENERGY: 1387 173.0970 559.4473 1697.4687 19.6905 -254800.1152 24977.0306 58.6741 0.0000 0.0000 -227314.7070 0.0000 -227314.7070 -227314.7070 0.0000 18976.2529 -2340.5449 609237.9502 18976.2529 -2340.5449 LINE MINIMIZER BRACKET: DX 0.00120226 6.04042e-06 DU -31.3204 0.0420732 DUDX -51754.2 -251.37 10.4456 LINE MINIMIZER REDUCING GRADIENT FROM 46834.1 TO 46.8341 PRESSURE: 1388 18992.2 49.7056 15.5626 52.4156 18929.8 53.3352 51.7443 45.5144 19098.2 GPRESSURE: 1388 -2052.36 -37.1156 -6.41346 -46.7323 -2412.62 27.5149 -8.42447 38.1938 -2504.72 ENERGY: 1388 188.0479 569.5877 1696.4310 21.2707 -254908.3761 25049.7103 59.0588 0.0000 0.0000 -227324.2699 0.0000 -227324.2699 -227324.2699 0.0000 19006.7171 -2323.2333 609237.9502 19006.7171 -2323.2333 PRESSURE: 1389 19034.4 44.9157 6.64199 47.1715 18954.8 41.7228 43.5025 35.5915 19112.2 GPRESSURE: 1389 -2021.21 -44.8594 -19.0194 -56.0495 -2404.41 15.545 -19.9351 29.992 -2498.12 ENERGY: 1389 273.9121 622.2666 1702.4593 35.4780 -254993.6683 25139.9667 59.6744 0.0000 0.0000 -227159.9113 0.0000 -227159.9113 -227159.9113 0.0000 19033.7731 -2307.9149 609237.9502 19033.7731 -2307.9149 LINE MINIMIZER BRACKET: DX 0.00202652 0.00202652 DU -9.56288 164.359 DUDX -46834.1 37956.7 124810 PRESSURE: 1390 18973.1 51.8313 20.235 54.7449 18917.3 59.3768 56.1158 50.8029 19090.6 GPRESSURE: 1390 -2066.01 -33.5149 -0.197799 -42.3247 -2417.14 33.4466 -2.7114 42.6091 -2508.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 172.9378 559.8837 1695.7044 18.9108 -254863.0423 25015.4174 58.8592 0.0000 0.0000 -227341.3291 0.0000 -227341.3291 -227341.3291 0.0000 18993.6832 -2330.5777 609237.9502 18993.6832 -2330.5777 LINE MINIMIZER BRACKET: DX 0.0011253 0.000901216 DU -26.6221 17.0592 DUDX -46834.1 -149.373 37956.7 PRESSURE: 1391 18975 51.6081 19.7535 54.5015 18918.6 58.7542 55.6666 50.2561 19091.4 GPRESSURE: 1391 -2064.64 -33.8894 -0.831621 -42.7808 -2416.65 32.8423 -3.29349 42.152 -2508.16 ENERGY: 1391 173.8306 560.4728 1695.6979 19.0291 -254867.7641 25018.7081 58.8771 0.0000 0.0000 -227341.1486 0.0000 -227341.1486 -227341.1486 0.0000 18995.0286 -2329.8135 609237.9502 18995.0286 -2329.8135 LINE MINIMIZER BRACKET: DX 0.0011253 9.01216e-05 DU -26.6221 0.180519 DUDX -46834.1 -149.373 3641.1 PRESSURE: 1392 18973.3 51.8027 20.1908 54.7133 18917.5 59.3168 56.0761 50.7519 19090.7 GPRESSURE: 1392 -2065.87 -33.5589 -0.257511 -42.3804 -2417.09 33.3895 -2.76405 42.5696 -2508.54 ENERGY: 1392 173.0210 559.9389 1695.7029 18.9214 -254863.5148 25015.7427 58.8609 0.0000 0.0000 -227341.3270 0.0000 -227341.3270 -227341.3270 0.0000 18993.8171 -2330.5007 609237.9502 18993.8171 -2330.5007 LINE MINIMIZER BRACKET: DX 0.0011253 9.01216e-06 DU -26.6221 0.0020559 DUDX -46834.1 -149.373 229.372 PRESSURE: 1393 18973.1 51.827 20.2304 54.7395 18917.3 59.3664 56.113 50.796 19090.7 GPRESSURE: 1393 -2065.98 -33.5195 -0.2047 -42.3373 -2417.13 33.4349 -2.71477 42.6064 -2508.58 ENERGY: 1393 172.9542 559.8945 1695.7040 18.9128 -254863.1083 25015.4778 58.8595 0.0000 0.0000 -227341.3054 0.0000 -227341.3054 -227341.3054 0.0000 18993.7092 -2330.5617 609237.9502 18993.7092 -2330.5617 LINE MINIMIZER BRACKET: DX 0.0011253 1.78302e-06 DU -26.6221 0.0236538 DUDX -46834.1 -149.373 -74.2831 PRESSURE: 1394 18973.1 51.8319 20.2349 54.7451 18917.3 59.3771 56.116 50.8029 19090.6 GPRESSURE: 1394 -2066.01 -33.5143 -0.197886 -42.3245 -2417.14 33.4468 -2.71117 42.609 -2508.58 ENERGY: 1394 172.9378 559.8837 1695.7044 18.9108 -254863.0436 25015.4172 58.8592 0.0000 0.0000 -227341.3305 0.0000 -227341.3305 -227341.3305 0.0000 18993.6831 -2330.5778 609237.9502 18993.6831 -2330.5778 LINE MINIMIZER REDUCING GRADIENT FROM 36135.5 TO 36.1355 PRESSURE: 1395 19001.2 56.9736 21.22 59.4856 18977.2 51.2233 57.686 43.92 19110.8 GPRESSURE: 1395 -2050.07 -26.1937 5.23022 -42.7738 -2376.07 22.5727 -0.892004 41.5643 -2490.55 ENERGY: 1395 201.2302 572.7592 1697.4504 22.7544 -254970.3842 25077.2431 59.2253 0.0000 0.0000 -227339.7216 0.0000 -227339.7216 -227339.7216 0.0000 19029.7375 -2305.5618 609237.9502 19029.7375 -2305.5618 LINE MINIMIZER BRACKET: DX 0 0.00245418 DU 0 1.60885 DUDX -36135.5 -36135.5 37350 PRESSURE: 1396 18988 54.5571 20.7395 57.2727 18947.6 55.4436 56.9086 47.493 19101.3 GPRESSURE: 1396 -2057.29 -29.7173 2.59015 -42.3662 -2396.16 28.2677 -1.76005 42.1984 -2498.71 ENERGY: 1396 175.9336 560.4710 1695.7023 19.5604 -254918.0726 25044.2690 59.0064 0.0000 0.0000 -227363.1299 0.0000 -227363.1299 -227363.1299 0.0000 19012.2660 -2317.3873 609237.9502 19012.2660 -2317.3873 LINE MINIMIZER BRACKET: DX 0.00120522 0.00124895 DU -21.7994 23.4083 DUDX -36135.5 -19.0944 37350 LINE MINIMIZER REDUCING GRADIENT FROM 40944.2 TO 40.9442 PRESSURE: 1397 19013 57.1592 19.3208 59.5662 18965 47.0558 56.0539 39.7947 19118.6 GPRESSURE: 1397 -2041.55 -26.9695 4.30183 -40.9613 -2391.73 14.3535 -1.56433 36.3633 -2485.27 ENERGY: 1397 184.1914 565.5247 1697.5481 21.2034 -255022.9674 25097.8760 59.2879 0.0000 0.0000 -227397.3359 0.0000 -227397.3359 -227397.3359 0.0000 19032.1906 -2306.1812 609237.9502 19032.1906 -2306.1812 PRESSURE: 1398 19037 56.5937 18.0212 58.6907 18981.7 36.5309 55.3197 29.9595 19136.7 GPRESSURE: 1398 -2025.25 -26.9807 6.1352 -42.2241 -2386.64 -2.56594 -1.41267 27.8878 -2469.82 ENERGY: 1398 234.2719 592.2876 1702.3436 27.5312 -255110.7083 25163.5490 59.7081 0.0000 0.0000 -227331.0169 0.0000 -227331.0169 -227331.0169 0.0000 19051.8193 -2293.9029 609237.9502 19051.8193 -2293.9029 LINE MINIMIZER BRACKET: DX 0.00204189 0.00204189 DU -34.206 66.319 DUDX -40944.2 7584.35 57534.8 PRESSURE: 1399 19009.1 56.95 19.5168 59.4061 18962.4 48.5019 56.1614 41.1336 19115.9 GPRESSURE: 1399 -2044.01 -27.2235 4.01135 -41.0274 -2392.42 16.72 -1.61473 37.4414 -2487.44 ENERGY: 1399 180.1458 563.3135 1697.0528 20.6464 -255007.7143 25088.7971 59.2350 0.0000 0.0000 -227398.5237 0.0000 -227398.5237 -227398.5237 0.0000 19029.1462 -2307.9537 609237.9502 19029.1462 -2307.9537 LINE MINIMIZER BRACKET: DX 0.00172372 0.000318173 DU -35.3937 1.18775 DUDX -40944.2 -82.5512 7584.35 PRESSURE: 1400 19009.5 56.984 19.4936 59.4349 18962.7 48.3574 56.1483 40.9999 19116.2 GPRESSURE: 1400 -2040.89 -23.9164 5.61705 -36.6942 -2394.25 13.3977 -3.36473 34.5496 -2484.99 TIMING: 1400 CPU: 4.58198, 0.00314128/step Wall: 4.58198, 0.00314128/step, 0.000523547 hours remaining, 215.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 180.5045 563.5099 1697.0987 20.6970 -255009.2447 25089.6968 59.2401 0.0000 0.0000 -227398.4978 0.0000 -227398.4978 -227398.4978 0.0000 19029.4556 -2306.7098 609237.9502 19029.4556 -2306.7098 LINE MINIMIZER BRACKET: DX 0.00172372 3.18173e-05 DU -35.3937 0.0259008 DUDX -40944.2 -82.5512 681.251 PRESSURE: 1401 19009.2 56.9649 19.5122 59.4186 18962.4 48.494 56.1572 41.1266 19115.9 GPRESSURE: 1401 -2041.13 -23.9406 5.59569 -36.7061 -2394.32 13.6186 -3.37122 34.6509 -2485.19 ENERGY: 1401 180.1812 563.3329 1697.0574 20.6514 -255007.8910 25088.8809 59.2355 0.0000 0.0000 -227398.5517 0.0000 -227398.5517 -227398.5517 0.0000 19029.1688 -2306.8784 609237.9502 19029.1688 -2306.8784 LINE MINIMIZER BRACKET: DX 3.18173e-06 2.86356e-05 DU -0.0280376 0.0539384 DUDX -82.5512 -6.05712 681.251 LINE MINIMIZER REDUCING GRADIENT FROM 72828.2 TO 72.8282 PRESSURE: 1402 19018.6 56.0189 13.9624 58.3967 19008.3 58.6038 51.2523 51.4866 19123.8 GPRESSURE: 1402 -2043.23 -26.1635 -2.22422 -37.3913 -2343.16 19.6177 -15.4702 44.524 -2486.48 ENERGY: 1402 178.9645 566.5118 1698.3654 20.4859 -255103.3366 25140.2560 59.5552 0.0000 0.0000 -227439.1979 0.0000 -227439.1979 -227439.1979 0.0000 19050.2408 -2290.9569 609237.9502 19050.2408 -2290.9569 PRESSURE: 1403 19029 53.8388 7.80257 56.1436 19052.2 69.1058 45.7342 62.2403 19130.8 GPRESSURE: 1403 -2043.83 -29.7127 -10.498 -39.4193 -2293.07 25.6163 -28.2164 54.6043 -2487.27 ENERGY: 1403 237.0684 588.8312 1701.4706 23.5307 -255181.3684 25204.0679 59.9922 0.0000 0.0000 -227366.4074 0.0000 -227366.4074 -227366.4074 0.0000 19070.6663 -2274.7248 609237.9502 19070.6663 -2274.7248 LINE MINIMIZER BRACKET: DX 0.00133062 0.00133062 DU -40.6462 72.7905 DUDX -72828.2 11886.1 97895.8 PRESSURE: 1404 19017.3 56.2048 14.7713 58.5926 19002 57.1504 51.9698 49.9996 19122.8 GPRESSURE: 1404 -2043 -25.7918 -1.10176 -37.2388 -2350.25 18.767 -13.7367 43.1144 -2486.3 ENERGY: 1404 175.5590 564.9077 1698.0588 20.3111 -255091.0180 25132.3570 59.5033 0.0000 0.0000 -227440.3210 0.0000 -227440.3210 -227440.3210 0.0000 19047.3463 -2293.1844 609237.9502 19047.3463 -2293.1844 LINE MINIMIZER BRACKET: DX 0.00114425 0.000186363 DU -41.7693 1.12313 DUDX -72828.2 -70.1263 11886.1 LINE MINIMIZER REDUCING GRADIENT FROM 62417.1 TO 62.4171 PRESSURE: 1405 19048.8 49.7182 19.5045 52.1214 19035 57.0055 57.5196 50.1199 19152.5 GPRESSURE: 1405 -2020.89 -38.9361 3.3447 -43.6104 -2329.85 10.915 -12.4927 37.2579 -2469.26 ENERGY: 1405 180.6111 564.3580 1697.0280 19.8917 -255182.0470 25181.1718 59.8308 0.0000 0.0000 -227479.1555 0.0000 -227479.1555 -227479.1555 0.0000 19078.7737 -2273.3336 609237.9502 19078.7737 -2273.3336 PRESSURE: 1406 19079 41.1699 25.7189 43.5874 19068.5 57.027 64.5533 50.4076 19180 GPRESSURE: 1406 -1999.17 -53.6819 9.26263 -51.5467 -2308.3 2.94255 -9.82382 31.3177 -2452.91 ENERGY: 1406 236.9499 588.2287 1699.1436 24.7095 -255255.2969 25242.0654 60.2980 0.0000 0.0000 -227403.9018 0.0000 -227403.9018 -227403.9018 0.0000 19109.1547 -2253.4585 609237.9502 19109.1547 -2253.4585 LINE MINIMIZER BRACKET: DX 0.00152509 0.00152509 DU -38.8345 75.2538 DUDX -62417.1 11728.1 86980.6 PRESSURE: 1407 19044 50.8637 18.6528 53.2648 19029.8 57.0159 56.5392 50.0877 19148 GPRESSURE: 1407 -2024.3 -36.7643 2.53155 -42.519 -2333.09 12.1663 -12.778 38.1844 -2471.86 ENERGY: 1407 176.3876 562.8277 1696.9679 19.6153 -255168.8215 25172.7287 59.7699 0.0000 0.0000 -227480.5244 0.0000 -227480.5244 -227480.5244 0.0000 19073.9236 -2276.4171 609237.9502 19073.9236 -2276.4171 LINE MINIMIZER BRACKET: DX 0.00128463 0.00024046 DU -40.2033 1.36884 DUDX -62417.1 -61.7352 11728.1 LINE MINIMIZER REDUCING GRADIENT FROM 56432 TO 56.432 PRESSURE: 1408 19075.4 52.9357 15.846 55.3247 19075.7 63.4018 54.304 56.9368 19195.7 GPRESSURE: 1408 -2002.27 -31.4327 -2.55346 -36.4043 -2300.2 13.3358 -21.058 47.2031 -2431.05 ENERGY: 1408 178.7759 564.1214 1697.4783 21.2699 -255250.8573 25218.6767 60.0817 0.0000 0.0000 -227510.4535 0.0000 -227510.4535 -227510.4535 0.0000 19115.5994 -2244.5083 609237.9502 19115.5994 -2244.5083 PRESSURE: 1409 19104.2 53.9904 13.2961 56.3685 19118.9 69.5365 52.3262 63.531 19240.7 GPRESSURE: 1409 -1982.37 -26.381 -7.09872 -31.0971 -2267.69 14.5092 -29.0602 56.0855 -2393.68 ENERGY: 1409 239.2254 595.8025 1702.3459 29.7122 -255314.1962 25276.3662 60.5413 0.0000 0.0000 -227410.2028 0.0000 -227410.2028 -227410.2028 0.0000 19154.5845 -2214.5821 609237.9502 19154.5845 -2214.5821 LINE MINIMIZER BRACKET: DX 0.00167017 0.00167017 DU -29.9291 100.251 DUDX -56432 20760.4 99003 PRESSURE: 1410 19067.3 52.4718 16.5522 54.8642 19063.6 61.707 54.8565 55.1165 19183.2 GPRESSURE: 1410 -2007.88 -32.845 -1.26486 -37.9588 -2308.96 13.0193 -18.8526 44.7672 -2441.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 172.4279 560.8141 1696.8661 20.1592 -255230.6058 25205.2633 59.9835 0.0000 0.0000 -227515.0918 0.0000 -227515.0918 -227515.0918 0.0000 19104.7254 -2252.8146 609237.9502 19104.7254 -2252.8146 LINE MINIMIZER BRACKET: DX 0.00122196 0.000448205 DU -34.5674 4.63829 DUDX -56432 -125.301 20760.4 PRESSURE: 1411 19068.1 52.5148 16.4789 54.9087 19064.8 61.8796 54.7984 55.3013 19184.5 GPRESSURE: 1411 -2007.33 -32.708 -1.39904 -37.8053 -2308.1 13.0535 -19.0716 45.0091 -2440.55 ENERGY: 1411 172.8744 561.0441 1696.9107 20.2481 -255232.7569 25206.5637 59.9928 0.0000 0.0000 -227515.1232 0.0000 -227515.1232 -227515.1232 0.0000 19105.8067 -2251.9910 609237.9502 19105.8067 -2251.9910 LINE MINIMIZER BRACKET: DX 4.48205e-05 0.000403384 DU -0.0313912 4.66968 DUDX -125.301 1953.93 20760.4 PRESSURE: 1412 19067.8 52.5017 16.5077 54.8948 19064.4 61.8216 54.8221 55.241 19184 GPRESSURE: 1412 -2007.53 -32.758 -1.34769 -37.8584 -2308.41 13.0484 -18.9906 44.9286 -2440.93 ENERGY: 1412 172.7052 560.9569 1696.8939 20.2148 -255231.9685 25206.0855 59.9893 0.0000 0.0000 -227515.1228 0.0000 -227515.1228 -227515.1228 0.0000 19105.4102 -2252.2925 609237.9502 19105.4102 -2252.2925 LINE MINIMIZER BRACKET: DX 1.6497e-05 0.000403384 DU -0.000306189 4.66968 DUDX 1188.75 1953.93 20760.4 PRESSURE: 1413 19068.1 52.515 16.479 54.9087 19064.8 61.8796 54.7982 55.3013 19184.5 GPRESSURE: 1413 -2007.33 -32.7079 -1.39895 -37.8053 -2308.1 13.0535 -19.0718 45.0092 -2440.55 ENERGY: 1413 172.8744 561.0441 1696.9107 20.2481 -255232.7572 25206.5637 59.9928 0.0000 0.0000 -227515.1234 0.0000 -227515.1234 -227515.1234 0.0000 19105.8067 -2251.9910 609237.9502 19105.8067 -2251.9910 LINE MINIMIZER REDUCING GRADIENT FROM 48914.8 TO 48.9148 PRESSURE: 1414 19059.1 53.2624 34.2639 55.6577 19076.6 57.6275 72.7718 51.583 19188.5 GPRESSURE: 1414 -2027.27 -34.9183 17.702 -33.3292 -2309.26 7.9734 -1.80797 43.5079 -2442.2 ENERGY: 1414 190.6434 563.9263 1698.9912 20.9057 -255319.0424 25254.7544 60.3351 0.0000 0.0000 -227529.4864 0.0000 -227529.4864 -227529.4864 0.0000 19108.0617 -2259.5756 609237.9502 19108.0617 -2259.5756 PRESSURE: 1415 19045.1 54.2887 51.8755 56.6867 19086.3 53.2849 90.5713 47.774 19186.9 GPRESSURE: 1415 -2050.59 -36.4128 37.1006 -28.3784 -2311.28 3.01069 15.478 42.1818 -2448.94 ENERGY: 1415 292.2350 598.1051 1704.3900 26.1264 -255385.6406 25314.7708 60.8514 0.0000 0.0000 -227389.1619 0.0000 -227389.1619 -227389.1619 0.0000 19106.1065 -2270.2682 609237.9502 19106.1065 -2270.2682 LINE MINIMIZER BRACKET: DX 0.00185696 0.00185696 DU -14.363 140.324 DUDX -48914.8 33613.7 117592 PRESSURE: 1416 19063.4 52.936 27.0729 55.3316 19072.1 59.3495 65.5054 53.0871 19187.6 GPRESSURE: 1416 -2018.66 -34.0731 9.9099 -35.1708 -2308.62 10.0251 -8.80499 44.0803 -2440.87 ENERGY: 1416 173.3823 558.9995 1697.6771 20.0498 -255286.2697 25233.8386 60.1749 0.0000 0.0000 -227542.1475 0.0000 -227542.1475 -227542.1475 0.0000 19107.7221 -2256.0487 609237.9502 19107.7221 -2256.0487 LINE MINIMIZER BRACKET: DX 0.00110216 0.000754797 DU -27.024 12.6611 DUDX -48914.8 -150.776 33613.7 PRESSURE: 1417 19063 52.9587 27.7912 55.3527 19072.5 59.1767 66.2305 52.9366 19187.8 GPRESSURE: 1417 -2019.5 -34.1729 10.6778 -34.9994 -2308.69 9.81795 -8.10448 44.0201 -2440.96 ENERGY: 1417 174.4878 559.2562 1697.7801 20.0999 -255289.7192 25235.8376 60.1897 0.0000 0.0000 -227542.0680 0.0000 -227542.0680 -227542.0680 0.0000 19107.7827 -2256.3828 609237.9502 19107.7827 -2256.3828 LINE MINIMIZER BRACKET: DX 0.00110216 7.54797e-05 DU -27.024 0.0794993 DUDX -48914.8 -150.776 3210.71 PRESSURE: 1418 19063.4 52.9305 27.1441 55.3238 19072.1 59.3304 65.5756 53.0709 19187.7 GPRESSURE: 1418 -2018.74 -34.0914 9.98064 -35.1613 -2308.62 10.0036 -8.73498 44.0724 -2440.88 ENERGY: 1418 173.4867 559.0228 1697.6871 20.0544 -255286.5896 25234.0358 60.1764 0.0000 0.0000 -227542.1263 0.0000 -227542.1263 -227542.1263 0.0000 19107.7325 -2256.0784 609237.9502 19107.7325 -2256.0784 LINE MINIMIZER BRACKET: DX 0.00110216 7.54797e-06 DU -27.024 0.0211147 DUDX -48914.8 -150.776 185.359 PRESSURE: 1419 19063.4 52.9357 27.0835 55.3301 19072.1 59.345 65.5157 53.0845 19187.6 GPRESSURE: 1419 -2018.67 -34.0751 9.91953 -35.17 -2308.62 10.0219 -8.79184 44.0764 -2440.87 ENERGY: 1419 173.3927 559.0018 1697.6781 20.0502 -255286.3071 25233.8550 60.1751 0.0000 0.0000 -227542.1542 0.0000 -227542.1542 -227542.1542 0.0000 19107.7203 -2256.0546 609237.9502 19107.7203 -2256.0546 LINE MINIMIZER BRACKET: DX 7.54797e-07 6.79318e-06 DU -0.0067464 0.0278611 DUDX -150.776 -117.139 185.359 PRESSURE: 1420 19063.4 52.9342 27.0818 55.3292 19072.1 59.3388 65.5133 53.0782 19187.7 GPRESSURE: 1420 -2023.43 -36.9602 8.60742 -39.531 -2315.85 10.6874 -8.61901 47.6118 -2445.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 173.4020 559.0039 1697.6790 20.0507 -255286.3505 25233.8701 60.1752 0.0000 0.0000 -227542.1696 0.0000 -227542.1696 -227542.1696 0.0000 19107.7190 -2261.4829 609237.9502 19107.7190 -2261.4829 LINE MINIMIZER BRACKET: DX 6.79318e-07 6.11386e-06 DU -0.0153636 0.0432246 DUDX -117.139 -86.9714 185.359 PRESSURE: 1421 19063.4 52.9302 27.0886 55.3248 19072.1 59.34 65.5198 53.0801 19187.7 GPRESSURE: 1421 -2023.44 -36.9666 8.6141 -39.534 -2315.85 10.688 -8.61319 47.6176 -2445.16 ENERGY: 1421 173.4104 559.0058 1697.6798 20.0510 -255286.3496 25233.8849 60.1753 0.0000 0.0000 -227542.1423 0.0000 -227542.1423 -227542.1423 0.0000 19107.7238 -2261.4814 609237.9502 19107.7238 -2261.4814 LINE MINIMIZER BRACKET: DX 6.79318e-07 6.11386e-07 DU -0.0153636 0.0272488 DUDX -117.139 -86.9714 -59.7213 PRESSURE: 1422 19063.4 52.9343 27.082 55.3291 19072.1 59.3393 65.5134 53.0778 19187.7 GPRESSURE: 1422 -2023.43 -36.9602 8.60763 -39.531 -2315.85 10.6878 -8.61896 47.6115 -2445.16 ENERGY: 1422 173.4020 559.0039 1697.6790 20.0507 -255286.3500 25233.8700 60.1752 0.0000 0.0000 -227542.1692 0.0000 -227542.1692 -227542.1692 0.0000 19107.7191 -2261.4828 609237.9502 19107.7191 -2261.4828 LINE MINIMIZER REDUCING GRADIENT FROM 50239.6 TO 50.2396 PRESSURE: 1423 19101.9 58.7144 26.8328 61.0631 19070.7 45.3827 65.4929 39.8666 19186.9 GPRESSURE: 1423 -1981.9 -34.9803 9.90072 -34.1041 -2320.05 -0.373359 -5.72176 32.0188 -2443.94 ENERGY: 1423 186.3494 562.2643 1699.8804 20.4524 -255371.8760 25278.5580 60.4726 0.0000 0.0000 -227563.8988 0.0000 -227563.8988 -227563.8988 0.0000 19119.8227 -2248.6299 609237.9502 19119.8227 -2248.6299 PRESSURE: 1424 19136.3 64.279 26.2655 66.5859 19067.7 32.2166 65.153 27.4444 19183.1 GPRESSURE: 1424 -1943.19 -33.0398 11.9999 -28.8229 -2325 -10.9107 -2.5899 16.725 -2444.82 ENERGY: 1424 271.3512 596.1717 1705.1758 28.5172 -255435.9225 25336.0396 60.9559 0.0000 0.0000 -227437.7111 0.0000 -227437.7111 -227437.7111 0.0000 19129.0266 -2237.6689 609237.9502 19129.0266 -2237.6689 LINE MINIMIZER BRACKET: DX 0.00188899 0.00188899 DU -21.7296 126.188 DUDX -50239.6 27473.7 106378 PRESSURE: 1425 19088.8 56.6972 26.9892 59.063 19071.4 50.2117 65.5688 44.4335 19187.6 GPRESSURE: 1425 -1996.21 -35.6719 9.37444 -35.9851 -2318.43 3.45513 -6.75224 37.4906 -2444.06 ENERGY: 1425 173.6338 557.5849 1698.7214 19.4228 -255344.1265 25261.4399 60.3467 0.0000 0.0000 -227572.9771 0.0000 -227572.9771 -227572.9771 0.0000 19115.9351 -2252.9015 609237.9502 19115.9351 -2252.9015 LINE MINIMIZER BRACKET: DX 0.00122324 0.000665744 DU -30.8079 9.07824 DUDX -50239.6 -98.9759 27473.7 PRESSURE: 1426 19090.1 56.9027 26.9814 59.2665 19071.4 49.7263 65.569 43.9733 19187.5 GPRESSURE: 1426 -1994.77 -35.6009 9.42719 -35.7916 -2318.59 3.07633 -6.64706 36.9438 -2444.04 ENERGY: 1426 174.5040 557.8787 1698.8185 19.4826 -255347.0288 25263.0844 60.3582 0.0000 0.0000 -227572.9024 0.0000 -227572.9024 -227572.9024 0.0000 19116.3401 -2252.4643 609237.9502 19116.3401 -2252.4643 LINE MINIMIZER BRACKET: DX 0.00122324 6.65744e-05 DU -30.8079 0.0746693 DUDX -50239.6 -98.9759 2647.93 PRESSURE: 1427 19088.9 56.7245 26.9923 59.0867 19071.4 50.1668 65.5723 44.3908 19187.6 GPRESSURE: 1427 -1996.07 -35.6609 9.38374 -35.9618 -2318.45 3.4256 -6.73776 37.4393 -2444.07 ENERGY: 1427 173.7168 557.6125 1698.7310 19.4283 -255344.4502 25261.6063 60.3478 0.0000 0.0000 -227573.0075 0.0000 -227573.0075 -227573.0075 0.0000 19115.9721 -2252.8625 609237.9502 19115.9721 -2252.8625 LINE MINIMIZER BRACKET: DX 6.65744e-06 5.9917e-05 DU -0.0304147 0.105084 DUDX -98.9759 175.349 2647.93 PRESSURE: 1428 19088.9 56.7165 26.9838 59.0821 19071.4 50.1712 65.5636 44.394 19187.6 GPRESSURE: 1428 -1996.07 -35.6654 9.37425 -35.9654 -2318.45 3.42934 -6.74783 37.4424 -2444.06 ENERGY: 1428 173.7085 557.6097 1698.7300 19.4278 -255344.3913 25261.5916 60.3477 0.0000 0.0000 -227572.9760 0.0000 -227572.9760 -227572.9760 0.0000 19115.9730 -2252.8613 609237.9502 19115.9730 -2252.8613 LINE MINIMIZER BRACKET: DX 6.65744e-07 5.9917e-05 DU -0.0314424 0.105084 DUDX 147.997 175.349 2647.93 PRESSURE: 1429 19088.9 56.7245 26.9924 59.0866 19071.4 50.1666 65.5722 44.3909 19187.6 GPRESSURE: 1429 -1996.07 -35.6608 9.38384 -35.9619 -2318.45 3.42541 -6.73785 37.4394 -2444.07 ENERGY: 1429 173.7168 557.6125 1698.7310 19.4283 -255344.4502 25261.6063 60.3478 0.0000 0.0000 -227573.0074 0.0000 -227573.0074 -227573.0074 0.0000 19115.9722 -2252.8624 609237.9502 19115.9722 -2252.8624 LINE MINIMIZER REDUCING GRADIENT FROM 49070.7 TO 49.0707 PRESSURE: 1430 19103.9 57.9935 36.5569 60.3771 19105.4 57.4552 75.3113 52.5459 19202.4 GPRESSURE: 1430 -1994.29 -36.5502 17.4505 -42.6544 -2288.24 17.9393 9.84017 49.1836 -2433.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 188.2628 566.1543 1698.6062 19.6253 -255433.3944 25303.6411 60.5304 0.0000 0.0000 -227596.5743 0.0000 -227596.5743 -227596.5743 0.0000 19137.2286 -2238.7519 609237.9502 19137.2286 -2238.7519 PRESSURE: 1431 19117.1 58.9478 46.3619 61.3496 19140 66.011 85.292 61.9672 19214.3 GPRESSURE: 1431 -1993.28 -36.9877 25.9223 -48.9031 -2256.58 33.2322 26.3725 61.825 -2425.21 ENERGY: 1431 267.4655 610.4663 1700.9471 24.3017 -255498.4039 25360.4849 60.8818 0.0000 0.0000 -227473.8565 0.0000 -227473.8565 -227473.8565 0.0000 19157.1155 -2225.0232 609237.9502 19157.1155 -2225.0232 LINE MINIMIZER BRACKET: DX 0.0019669 0.0019669 DU -23.5668 122.718 DUDX -49070.7 25118.5 99595.6 PRESSURE: 1432 19099.1 57.6027 33.3177 59.9811 19093.9 54.849 72.0131 49.6461 19197.8 GPRESSURE: 1432 -1994.73 -36.2908 14.698 -40.3982 -2298.58 12.923 4.23433 45.1241 -2436.95 ENERGY: 1432 176.0414 559.2384 1698.3816 19.0488 -255405.9413 25287.8321 60.4497 0.0000 0.0000 -227604.9493 0.0000 -227604.9493 -227604.9493 0.0000 19130.2380 -2243.4193 609237.9502 19130.2380 -2243.4193 LINE MINIMIZER BRACKET: DX 0.00130106 0.000665838 DU -31.9419 8.37504 DUDX -49070.7 -58.0855 25118.5 PRESSURE: 1433 19099.6 57.6397 33.6322 60.0175 19095 55.0899 72.3352 49.9156 19198.2 GPRESSURE: 1433 -1994.67 -36.3209 14.9641 -40.6284 -2297.53 13.4075 4.78681 45.5134 -2436.61 ENERGY: 1433 176.9283 559.7429 1698.3914 19.0832 -255408.7952 25289.3517 60.4569 0.0000 0.0000 -227604.8407 0.0000 -227604.8407 -227604.8407 0.0000 19130.9573 -2242.9382 609237.9502 19130.9573 -2242.9382 LINE MINIMIZER BRACKET: DX 0.00130106 6.65838e-05 DU -31.9419 0.108606 DUDX -49070.7 -58.0855 2454.98 PRESSURE: 1434 19099.1 57.6061 33.3393 59.9828 19094 54.8641 72.0367 49.6637 19197.8 GPRESSURE: 1434 -1994.73 -36.2911 14.7157 -40.4235 -2298.47 12.9629 4.27987 45.1546 -2436.93 ENERGY: 1434 176.1267 559.2870 1698.3824 19.0520 -255406.2322 25287.9865 60.4504 0.0000 0.0000 -227604.9470 0.0000 -227604.9470 -227604.9470 0.0000 19130.3083 -2243.3743 609237.9502 19130.3083 -2243.3743 LINE MINIMIZER BRACKET: DX 0.00130106 6.65838e-06 DU -31.9419 0.00228054 DUDX -49070.7 -58.0855 193.016 PRESSURE: 1435 19099.1 57.5981 33.3153 59.9751 19093.9 54.8456 72.011 49.6436 19197.8 GPRESSURE: 1435 -1994.74 -36.295 14.6982 -40.408 -2298.56 12.921 4.23206 45.1242 -2436.95 ENERGY: 1435 176.0499 559.2433 1698.3817 19.0491 -255405.9807 25287.8516 60.4498 0.0000 0.0000 -227604.9553 0.0000 -227604.9553 -227604.9553 0.0000 19130.2452 -2243.4162 609237.9502 19130.2452 -2243.4162 LINE MINIMIZER BRACKET: DX 6.65838e-07 5.99254e-06 DU -0.00599543 0.00827598 DUDX -58.0855 -33.1527 193.016 LINE MINIMIZER REDUCING GRADIENT FROM 49024.9 TO 49.0249 PRESSURE: 1436 19156.9 66.4811 27.0496 68.8555 19097.3 47.2125 65.956 42.9813 19232.4 GPRESSURE: 1436 -1943.46 -33.3361 5.36771 -33.5523 -2308.65 4.72027 2.87635 29.3729 -2412.86 ENERGY: 1436 183.4899 564.3573 1697.8628 19.8017 -255495.6517 25330.0058 60.6049 0.0000 0.0000 -227639.5294 0.0000 -227639.5294 -227639.5294 0.0000 19162.1838 -2221.6585 609237.9502 19162.1838 -2221.6585 PRESSURE: 1437 19215 74.9933 21.8787 77.3674 19100.5 37.3274 60.9947 34.066 19267.5 GPRESSURE: 1437 -1889.53 -30.4126 -2.60305 -26.6684 -2316.9 -5.96876 2.34491 10.7435 -2386.74 ENERGY: 1437 240.6187 593.8613 1702.1266 28.9833 -255559.2236 25388.2831 60.9148 0.0000 0.0000 -227544.4358 0.0000 -227544.4358 -227544.4358 0.0000 19194.3071 -2197.7241 609237.9502 19194.3071 -2197.7241 LINE MINIMIZER BRACKET: DX 0.00202537 0.00202537 DU -34.574 95.0936 DUDX -49024.9 14829.8 78712.2 PRESSURE: 1438 19143.4 64.4504 28.4006 66.8261 19096.6 49.1838 67.2583 44.7262 19224.3 GPRESSURE: 1438 -1955.58 -34.0105 7.4183 -35.1333 -2306.41 6.8457 3.09364 33.2999 -2418.59 ENERGY: 1438 177.2879 560.9750 1697.5203 18.8855 -255477.1582 25318.8462 60.5551 0.0000 0.0000 -227643.0883 0.0000 -227643.0883 -227643.0883 0.0000 19154.7739 -2226.8623 609237.9502 19154.7739 -2226.8623 LINE MINIMIZER BRACKET: DX 0.00155459 0.000470778 DU -38.133 3.55893 DUDX -49024.9 -54.8259 14829.8 PRESSURE: 1439 19144.8 64.6429 28.2732 67.017 19096.7 48.9897 67.1361 44.5558 19225.1 GPRESSURE: 1439 -1954.38 -33.9556 7.22299 -34.9879 -2306.63 6.63447 3.07835 32.9174 -2418.02 ENERGY: 1439 177.7868 561.2523 1697.5421 18.9566 -255479.0836 25319.9255 60.5597 0.0000 0.0000 -227643.0607 0.0000 -227643.0607 -227643.0607 0.0000 19155.5167 -2226.3451 609237.9502 19155.5167 -2226.3451 LINE MINIMIZER BRACKET: DX 0.00155459 4.70778e-05 DU -38.133 0.0276028 DUDX -49024.9 -54.8259 1430.88 PRESSURE: 1440 19143.6 64.4644 28.3952 66.8388 19096.6 49.1679 67.2539 44.7129 19224.4 GPRESSURE: 1440 -1952.65 -35.085 3.40264 -34.7922 -2310.24 5.7264 -1.94648 32.3667 -2420.74 TIMING: 1440 CPU: 4.70769, 0.00314276/step Wall: 4.70769, 0.00314276/step, 0.000488873 hours remaining, 215.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 177.3366 561.0021 1697.5223 18.8924 -255477.3808 25318.9529 60.5555 0.0000 0.0000 -227643.1189 0.0000 -227643.1189 -227643.1189 0.0000 19154.8427 -2227.8756 609237.9502 19154.8427 -2227.8756 LINE MINIMIZER BRACKET: DX 4.70778e-06 4.237e-05 DU -0.0306587 0.0582615 DUDX -54.8259 93.8297 1430.88 PRESSURE: 1441 19143.5 64.4644 28.3937 66.8395 19096.6 49.1673 67.2524 44.7111 19224.4 GPRESSURE: 1441 -1952.65 -35.0842 3.40247 -34.7905 -2310.23 5.72555 -1.9472 32.3678 -2420.74 ENERGY: 1441 177.3317 560.9994 1697.5221 18.8917 -255477.3341 25318.9418 60.5555 0.0000 0.0000 -227643.0918 0.0000 -227643.0918 -227643.0918 0.0000 19154.8402 -2227.8747 609237.9502 19154.8402 -2227.8747 LINE MINIMIZER BRACKET: DX 4.70778e-07 4.237e-05 DU -0.0271442 0.0582615 DUDX 78.9461 93.8297 1430.88 PRESSURE: 1442 19143.6 64.4644 28.3956 66.8387 19096.6 49.1676 67.254 44.713 19224.4 GPRESSURE: 1442 -1952.65 -35.085 3.40305 -34.7923 -2310.24 5.72611 -1.94642 32.3668 -2420.74 ENERGY: 1442 177.3366 561.0021 1697.5223 18.8924 -255477.3799 25318.9529 60.5555 0.0000 0.0000 -227643.1180 0.0000 -227643.1180 -227643.1180 0.0000 19154.8428 -2227.8756 609237.9502 19154.8428 -2227.8756 LINE MINIMIZER REDUCING GRADIENT FROM 56741.9 TO 56.7419 PRESSURE: 1443 19133.9 70.0628 33.6233 72.3919 19139.2 50.8299 72.9819 47.1092 19266.2 GPRESSURE: 1443 -1984.76 -24.5628 7.80872 -27.9926 -2261.06 3.93167 4.81172 28.4337 -2391.38 ENERGY: 1443 185.1132 565.2720 1698.1647 21.7013 -255559.0235 25365.4582 60.7780 0.0000 0.0000 -227662.5362 0.0000 -227662.5362 -227662.5362 0.0000 19179.7783 -2212.4010 609237.9502 19179.7783 -2212.4010 PRESSURE: 1444 19122.4 72.0063 37.7926 74.2866 19179.6 51.4672 77.6499 48.4815 19306.7 GPRESSURE: 1444 -2016.99 -17.6908 11.8142 -24.7949 -2211.67 0.376264 11.0424 22.6247 -2361.05 ENERGY: 1444 275.1720 600.0007 1701.5276 30.1344 -255614.5310 25428.7307 61.1796 0.0000 0.0000 -227517.7859 0.0000 -227517.7859 -227517.7859 0.0000 19202.8927 -2196.5684 609237.9502 19202.8927 -2196.5684 LINE MINIMIZER BRACKET: DX 0.00176994 0.00176994 DU -19.4182 144.75 DUDX -56741.9 35063.7 129090 PRESSURE: 1445 19137.9 68.3812 31.7513 70.7264 19123.3 50.3031 70.918 46.3026 19250.5 GPRESSURE: 1445 -1972.43 -28.1069 6.16726 -30.1135 -2279.8 4.80681 2.27923 30.1583 -2402.59 ENERGY: 1445 172.5054 560.0819 1697.5627 19.9678 -255531.0193 25345.9033 60.6722 0.0000 0.0000 -227674.3260 0.0000 -227674.3260 -227674.3260 0.0000 19170.5644 -2218.2773 609237.9502 19170.5644 -2218.2773 LINE MINIMIZER BRACKET: DX 0.00109588 0.000674062 DU -31.208 11.7898 DUDX -56741.9 -178.139 35063.7 PRESSURE: 1446 19137.5 68.5852 31.9417 70.9295 19124.9 50.3584 71.1286 46.3866 19252.1 GPRESSURE: 1446 -1973.68 -27.7145 6.32985 -29.8615 -2277.94 4.72612 2.53293 29.9968 -2401.48 ENERGY: 1446 173.2305 560.4015 1697.6036 20.1045 -255534.0045 25347.7520 60.6816 0.0000 0.0000 -227674.2308 0.0000 -227674.2308 -227674.2308 0.0000 19171.4936 -2217.6961 609237.9502 19171.4936 -2217.6961 LINE MINIMIZER BRACKET: DX 0.00109588 6.74062e-05 DU -31.208 0.0952428 DUDX -56741.9 -178.139 3327.8 PRESSURE: 1447 19137.8 68.4017 31.7701 70.748 19123.5 50.3075 70.9393 46.3105 19250.7 GPRESSURE: 1447 -1972.55 -28.067 6.1849 -30.0869 -2279.63 4.79743 2.30476 30.1414 -2402.48 ENERGY: 1447 172.5726 560.1119 1697.5666 19.9811 -255531.3155 25346.0861 60.6731 0.0000 0.0000 -227674.3242 0.0000 -227674.3242 -227674.3242 0.0000 19170.6569 -2218.2192 609237.9502 19170.6569 -2218.2192 LINE MINIMIZER BRACKET: DX 0.00109588 6.74062e-06 DU -31.208 0.0018412 DUDX -56741.9 -178.139 172.005 PRESSURE: 1448 19137.9 68.3819 31.7553 70.727 19123.3 50.3099 70.9227 46.3095 19250.5 GPRESSURE: 1448 -1972.46 -28.1009 6.17373 -30.1085 -2279.77 4.81168 2.28407 30.156 -2402.57 ENERGY: 1448 172.5186 560.0878 1697.5634 19.9704 -255531.0773 25345.9377 60.6723 0.0000 0.0000 -227674.3270 0.0000 -227674.3270 -227674.3270 0.0000 19170.5814 -2218.2665 609237.9502 19170.5814 -2218.2665 LINE MINIMIZER BRACKET: DX 1.33037e-06 5.41025e-06 DU -0.00102373 0.00286494 DUDX -178.139 -109.129 172.005 PRESSURE: 1449 19137.9 68.3829 31.7557 70.7286 19123.3 50.3073 70.9241 46.3079 19250.6 GPRESSURE: 1449 -1972.47 -28.1011 6.17225 -30.1073 -2279.76 4.80903 2.28862 30.1537 -2402.56 ENERGY: 1449 172.5239 560.0902 1697.5637 19.9715 -255531.0991 25345.9546 60.6724 0.0000 0.0000 -227674.3228 0.0000 -227674.3228 -227674.3228 0.0000 19170.5909 -2218.2612 609237.9502 19170.5909 -2218.2612 LINE MINIMIZER BRACKET: DX 1.33037e-06 5.41025e-07 DU -0.00102373 0.00424637 DUDX -178.139 -109.129 -81.2012 PRESSURE: 1450 19137.9 68.3816 31.7551 70.727 19123.3 50.31 70.9227 46.3093 19250.5 GPRESSURE: 1450 -1972.46 -28.1011 6.17347 -30.1085 -2279.77 4.81178 2.28406 30.1558 -2402.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 172.5186 560.0878 1697.5634 19.9704 -255531.0795 25345.9378 60.6723 0.0000 0.0000 -227674.3291 0.0000 -227674.3291 -227674.3291 0.0000 19170.5812 -2218.2667 609237.9502 19170.5812 -2218.2667 LINE MINIMIZER REDUCING GRADIENT FROM 49664.8 TO 49.6648 PRESSURE: 1451 19181.3 65.762 30.5974 68.0002 19133.1 63.7806 70.5156 60.2431 19269.3 GPRESSURE: 1451 -1934.72 -22.1593 0.629635 -34.6083 -2271.91 20.9645 -1.98396 38.8391 -2396.41 ENERGY: 1451 184.5339 568.2841 1697.5005 22.0579 -255612.9467 25392.0963 60.8880 0.0000 0.0000 -227687.5860 0.0000 -227687.5860 -227687.5860 0.0000 19194.5686 -2201.0147 609237.9502 19194.5686 -2201.0147 PRESSURE: 1452 19222.3 60.5523 28.247 62.6833 19136.9 75.3829 68.9165 72.3101 19290 GPRESSURE: 1452 -1896.91 -18.8149 -5.60493 -41.8375 -2269.81 34.7863 -7.21079 44.8824 -2387.82 ENERGY: 1452 279.3361 617.2135 1700.7581 33.6482 -255667.9319 25455.6681 61.3448 0.0000 0.0000 -227519.9630 0.0000 -227519.9630 -227519.9630 0.0000 19216.4010 -2184.8449 609237.9502 19216.4010 -2184.8449 LINE MINIMIZER BRACKET: DX 0.00206809 0.00206809 DU -13.2569 167.623 DUDX -49664.8 37050.8 125140 PRESSURE: 1453 19163.1 67.2334 31.1645 69.517 19129.8 58.2372 70.7619 54.5038 19261.1 GPRESSURE: 1453 -1950.78 -24.3644 3.01105 -32.3708 -2274.53 14.3088 -0.101455 35.4048 -2399.21 ENERGY: 1453 169.2583 559.8232 1697.0649 20.0698 -255581.3580 25370.4487 60.7666 0.0000 0.0000 -227703.9266 0.0000 -227703.9266 -227703.9266 0.0000 19184.6751 -2208.1725 609237.9502 19184.6751 -2208.1725 LINE MINIMIZER BRACKET: DX 0.00118656 0.000881531 DU -29.5975 16.3406 DUDX -49664.8 -142.621 37050.8 PRESSURE: 1454 19165 67.1072 31.1203 69.3871 19130.1 58.814 70.7503 55.1018 19261.9 GPRESSURE: 1454 -1949.18 -24.1242 2.78214 -32.5724 -2274.22 14.9999 -0.27628 35.7769 -2398.94 ENERGY: 1454 170.1074 560.3336 1697.0784 20.1933 -255584.7342 25372.4765 60.7768 0.0000 0.0000 -227703.7682 0.0000 -227703.7682 -227703.7682 0.0000 19185.6845 -2207.4454 609237.9502 19185.6845 -2207.4454 LINE MINIMIZER BRACKET: DX 0.00118656 8.81531e-05 DU -29.5975 0.158368 DUDX -49664.8 -142.621 3560.06 PRESSURE: 1455 19163.3 67.212 31.1691 69.4953 19129.8 58.2997 70.7703 54.5704 19261.2 GPRESSURE: 1455 -1950.62 -24.35 2.99691 -32.3961 -2274.49 14.3854 -0.10755 35.4506 -2399.18 ENERGY: 1455 169.3364 559.8709 1697.0659 20.0814 -255581.6854 25370.6540 60.7676 0.0000 0.0000 -227703.9090 0.0000 -227703.9090 -227703.9090 0.0000 19184.7821 -2208.0938 609237.9502 19184.7821 -2208.0938 LINE MINIMIZER BRACKET: DX 0.00118656 8.81531e-06 DU -29.5975 0.0175321 DUDX -49664.8 -142.621 227.759 PRESSURE: 1456 19163.1 67.2216 31.1561 69.5049 19129.8 58.2448 70.7535 54.5121 19261.1 GPRESSURE: 1456 -1950.76 -24.3749 3.00298 -32.3804 -2274.52 14.3193 -0.111201 35.4107 -2399.2 ENERGY: 1456 169.2661 559.8280 1697.0650 20.0709 -255581.3577 25370.4687 60.7667 0.0000 0.0000 -227703.8924 0.0000 -227703.8924 -227703.8924 0.0000 19184.6909 -2208.1590 609237.9502 19184.6909 -2208.1590 LINE MINIMIZER BRACKET: DX 0.00118656 8.81531e-07 DU -29.5975 0.0341647 DUDX -49664.8 -142.621 -105.79 PRESSURE: 1457 19163.1 67.2331 31.1644 69.517 19129.8 58.2375 70.762 54.5034 19261.1 GPRESSURE: 1457 -1950.78 -24.3647 3.01093 -32.3709 -2274.53 14.3091 -0.10139 35.4043 -2399.21 ENERGY: 1457 169.2583 559.8232 1697.0649 20.0698 -255581.3591 25370.4487 60.7666 0.0000 0.0000 -227703.9277 0.0000 -227703.9277 -227703.9277 0.0000 19184.6750 -2208.1726 609237.9502 19184.6750 -2208.1726 LINE MINIMIZER REDUCING GRADIENT FROM 45489.2 TO 45.4892 PRESSURE: 1458 19179.2 62.3591 26.2476 64.6142 19169.4 60.625 66.3649 57.3087 19269.3 GPRESSURE: 1458 -1937.59 -24.1862 -14.9367 -37.52 -2238.5 18.7572 -9.38516 35.0197 -2392.74 ENERGY: 1458 190.5693 568.8002 1696.6820 20.8431 -255672.5430 25412.7663 60.8925 0.0000 0.0000 -227721.9894 0.0000 -227721.9894 -227721.9894 0.0000 19205.9931 -2189.6106 609237.9502 19205.9931 -2189.6106 PRESSURE: 1459 19192.7 57.4006 19.8256 59.6284 19206.6 65.4515 60.461 62.553 19275.6 GPRESSURE: 1459 -1924.62 -23.914 -34.2395 -41.8425 -2204.61 25.332 -20.1692 36.5071 -2385.35 ENERGY: 1459 287.2345 618.2262 1700.5040 28.6175 -255735.6286 25472.3629 61.2338 0.0000 0.0000 -227567.4497 0.0000 -227567.4497 -227567.4497 0.0000 19224.9841 -2171.5253 609237.9502 19224.9841 -2171.5253 LINE MINIMIZER BRACKET: DX 0.00226012 0.00226012 DU -18.0618 154.54 DUDX -45489.2 29878.9 107644 PRESSURE: 1460 19173.3 64.3082 28.3422 66.5753 19154.2 59.4189 68.2545 55.9388 19266.4 GPRESSURE: 1460 -1944.07 -23.9295 -7.84983 -32.7555 -2250.28 14.7323 -7.20268 34.4934 -2396.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 173.2016 560.4690 1696.2768 19.7587 -255639.8827 25394.1689 60.8171 0.0000 0.0000 -227735.1906 0.0000 -227735.1906 -227735.1906 0.0000 19197.9397 -2197.0613 609237.9502 19197.9397 -2197.0613 LINE MINIMIZER BRACKET: DX 0.00136853 0.000891593 DU -31.2629 13.2011 DUDX -45489.2 -169.225 29878.9 PRESSURE: 1461 19173.9 64.1095 28.1471 66.3758 19155.7 59.5288 68.0794 56.0638 19266.7 GPRESSURE: 1461 -1943.57 -23.9296 -8.55143 -32.9627 -2248.87 14.9253 -7.57259 34.4963 -2396.59 ENERGY: 1461 174.4115 561.0166 1696.2854 19.8202 -255643.3647 25395.9041 60.8231 0.0000 0.0000 -227735.1038 0.0000 -227735.1038 -227735.1038 0.0000 19198.7586 -2196.3429 609237.9502 19198.7586 -2196.3429 LINE MINIMIZER BRACKET: DX 0.00136853 8.91593e-05 DU -31.2629 0.0867911 DUDX -45489.2 -169.225 2815.94 PRESSURE: 1462 19173.3 64.2838 28.3294 66.5494 19154.3 59.4365 68.2436 55.9579 19266.4 GPRESSURE: 1462 -1944.04 -23.9305 -7.91369 -32.7805 -2250.15 14.7613 -7.23492 34.4982 -2396.83 ENERGY: 1462 173.3173 560.5209 1696.2774 19.7644 -255640.2930 25394.3340 60.8177 0.0000 0.0000 -227735.2613 0.0000 -227735.2613 -227735.2613 0.0000 19198.0089 -2197.0027 609237.9502 19198.0089 -2197.0027 LINE MINIMIZER BRACKET: DX 8.91593e-06 8.02434e-05 DU -0.0707147 0.157506 DUDX -169.225 129.531 2815.94 PRESSURE: 1463 19173.3 64.2842 28.332 66.5513 19154.3 59.4303 68.2465 55.9503 19266.4 GPRESSURE: 1463 -1944.05 -23.9348 -7.90653 -32.7796 -2250.16 14.7534 -7.22908 34.4934 -2396.83 ENERGY: 1463 173.3057 560.5157 1696.2773 19.7638 -255640.2482 25394.3103 60.8176 0.0000 0.0000 -227735.2578 0.0000 -227735.2578 -227735.2578 0.0000 19197.9978 -2197.0130 609237.9502 19197.9978 -2197.0130 LINE MINIMIZER BRACKET: DX 8.91593e-07 8.02434e-05 DU -0.00350938 0.157506 DUDX 99.6432 129.531 2815.94 PRESSURE: 1464 19173.3 64.2839 28.3294 66.5493 19154.3 59.4361 68.2437 55.9581 19266.4 GPRESSURE: 1464 -1944.04 -23.9304 -7.91365 -32.7806 -2250.15 14.761 -7.23477 34.4984 -2396.83 ENERGY: 1464 173.3173 560.5209 1696.2774 19.7644 -255640.2931 25394.3340 60.8177 0.0000 0.0000 -227735.2614 0.0000 -227735.2614 -227735.2614 0.0000 19198.0090 -2197.0026 609237.9502 19198.0090 -2197.0026 LINE MINIMIZER REDUCING GRADIENT FROM 49799.2 TO 49.7992 PRESSURE: 1465 19193.8 52.899 17.0237 55.3421 19160.2 58.1234 57.1397 55.2068 19268.2 GPRESSURE: 1465 -1931.36 -27.4592 -32.133 -50.2557 -2256.67 8.31445 -18.168 33.1992 -2392.18 ENERGY: 1465 198.4583 572.4584 1698.0623 20.6221 -255735.9714 25439.3461 60.8713 0.0000 0.0000 -227746.1529 0.0000 -227746.1529 -227746.1529 0.0000 19207.3920 -2193.4049 609237.9502 19207.3920 -2193.4049 PRESSURE: 1466 19212 37.1886 4.5203 39.8078 19163.5 54.2576 44.8356 51.9044 19267.3 GPRESSURE: 1466 -1918.49 -34.0681 -57.3909 -69.8578 -2263.04 -1.36127 -29.8304 28.5729 -2387.2 ENERGY: 1466 310.9324 623.2096 1706.0433 29.5533 -255797.6975 25504.0576 61.1431 0.0000 0.0000 -227562.7583 0.0000 -227562.7583 -227562.7583 0.0000 19214.2790 -2189.5771 609237.9502 19214.2790 -2189.5771 LINE MINIMIZER BRACKET: DX 0.00217857 0.00217857 DU -10.8915 183.395 DUDX -49799.2 39762.7 128576 PRESSURE: 1467 19185.1 58.5341 22.1977 60.8993 19158 59.0844 62.2244 55.9171 19267.8 GPRESSURE: 1467 -1936.87 -25.4508 -21.2284 -42.1389 -2253.63 11.657 -13.1973 34.2658 -2394.19 ENERGY: 1467 176.3876 562.3283 1696.3490 19.1916 -255697.6151 25417.1176 60.8205 0.0000 0.0000 -227765.4205 0.0000 -227765.4205 -227765.4205 0.0000 19203.6320 -2194.8981 609237.9502 19203.6320 -2194.8981 LINE MINIMIZER BRACKET: DX 0.00121095 0.000967626 DU -30.1591 19.2676 DUDX -49799.2 -43.536 39762.7 LINE MINIMIZER REDUCING GRADIENT FROM 49033.7 TO 49.0337 PRESSURE: 1468 19215.5 65.4344 34.4169 68.2254 19186.9 51.7472 74.6566 49.0862 19281.5 GPRESSURE: 1468 -1912.37 -9.21183 -7.21814 -31.871 -2234.05 -1.10366 11.3485 24.1728 -2379.38 ENERGY: 1468 195.4895 570.3712 1698.7811 20.1340 -255786.3998 25463.5666 60.7176 0.0000 0.0000 -227777.3398 0.0000 -227777.3398 -227777.3398 0.0000 19227.9364 -2175.2689 609237.9502 19227.9364 -2175.2689 PRESSURE: 1469 19245.5 69.0357 45.4985 72.2499 19215.8 43.3375 85.9552 41.1791 19292.8 GPRESSURE: 1469 -1888.85 4.70392 5.35809 -24.0425 -2211.36 -14.8835 35.0735 12.5043 -2364.05 ENERGY: 1469 310.1472 614.0163 1703.9941 26.7646 -255837.9394 25530.6837 60.8231 0.0000 0.0000 -227591.5105 0.0000 -227591.5105 -227591.5105 0.0000 19251.3692 -2154.7522 609237.9502 19251.3692 -2154.7522 LINE MINIMIZER BRACKET: DX 0.00224548 0.00224548 DU -11.9193 185.829 DUDX -49033.7 38493.5 126673 PRESSURE: 1470 19202.2 62.8439 29.1963 65.4474 19174.2 55.0764 69.3419 52.1936 19275.9 GPRESSURE: 1470 -1922.93 -16.048 -13.1848 -36.1784 -2242.91 4.65547 0.690335 28.7838 -2385.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 175.3435 562.3893 1697.3181 18.9870 -255751.9369 25440.7879 60.7370 0.0000 0.0000 -227796.3740 0.0000 -227796.3740 -227796.3740 0.0000 19217.4431 -2183.8940 609237.9502 19217.4431 -2183.8940 LINE MINIMIZER BRACKET: DX 0.0012588 0.00098668 DU -30.9535 19.0342 DUDX -49033.7 -148.867 38493.5 PRESSURE: 1471 19203.6 63.1235 29.7315 65.7447 19175.5 54.7664 69.887 51.9056 19276.5 GPRESSURE: 1471 -1921.85 -15.3506 -12.5748 -35.7485 -2242.03 4.10896 1.76643 28.3483 -2385.18 ENERGY: 1471 176.5271 562.8677 1697.4377 19.0510 -255755.6579 25442.8952 60.7333 0.0000 0.0000 -227796.1459 0.0000 -227796.1459 -227796.1459 0.0000 19218.5166 -2183.0209 609237.9502 19218.5166 -2183.0209 LINE MINIMIZER BRACKET: DX 0.0012588 9.8668e-05 DU -30.9535 0.228082 DUDX -49033.7 -148.867 3700.7 PRESSURE: 1472 19202.4 62.8692 29.2492 65.4742 19174.4 55.0586 69.3967 52.1772 19275.9 GPRESSURE: 1472 -1922.82 -15.9807 -13.1261 -36.1387 -2242.82 4.61782 0.800741 28.7496 -2385.79 ENERGY: 1472 175.4536 562.4340 1697.3298 18.9929 -255752.3169 25440.9921 60.7366 0.0000 0.0000 -227796.3779 0.0000 -227796.3779 -227796.3779 0.0000 19217.5474 -2183.8098 609237.9502 19217.5474 -2183.8098 LINE MINIMIZER BRACKET: DX 9.8668e-06 8.88012e-05 DU -0.00392121 0.232003 DUDX -148.867 236.021 3700.7 PRESSURE: 1473 19202.3 62.8561 29.2383 65.4625 19174.3 55.0611 69.3853 52.1803 19275.9 GPRESSURE: 1473 -1922.86 -16.0013 -13.1383 -36.1544 -2242.84 4.623 0.77851 28.757 -2385.79 ENERGY: 1473 175.4329 562.4256 1697.3276 18.9918 -255752.2553 25440.9500 60.7367 0.0000 0.0000 -227796.3907 0.0000 -227796.3907 -227796.3907 0.0000 19217.5238 -2183.8297 609237.9502 19217.5238 -2183.8297 LINE MINIMIZER BRACKET: DX 8.02859e-06 1.8382e-06 DU -0.0166452 0.012724 DUDX -148.867 164.303 236.021 PRESSURE: 1474 19202.3 62.8557 29.2356 65.46 19174.3 55.0621 69.3827 52.179 19275.9 GPRESSURE: 1474 -1922.86 -16.0057 -13.1429 -36.1552 -2242.85 4.62551 0.77173 28.7563 -2385.8 ENERGY: 1474 175.4239 562.4219 1697.3267 18.9913 -255752.2035 25440.9310 60.7367 0.0000 0.0000 -227796.3718 0.0000 -227796.3718 -227796.3718 0.0000 19217.5179 -2183.8334 609237.9502 19217.5179 -2183.8334 LINE MINIMIZER BRACKET: DX 8.02859e-07 1.8382e-06 DU -0.0188112 0.012724 DUDX 133.135 164.303 236.021 PRESSURE: 1475 19202.3 62.8561 29.2383 65.4624 19174.3 55.0611 69.3853 52.1804 19275.9 GPRESSURE: 1475 -1922.86 -16.0013 -13.1383 -36.1545 -2242.84 4.62305 0.778567 28.757 -2385.79 ENERGY: 1475 175.4329 562.4256 1697.3276 18.9918 -255752.2555 25440.9500 60.7367 0.0000 0.0000 -227796.3909 0.0000 -227796.3909 -227796.3909 0.0000 19217.5239 -2183.8297 609237.9502 19217.5239 -2183.8297 LINE MINIMIZER REDUCING GRADIENT FROM 51302.9 TO 51.3029 PRESSURE: 1476 19229.9 47.952 33.1324 51.168 19205.7 53.0103 73.3628 50.1845 19307.9 GPRESSURE: 1476 -1907.83 -26.8816 -5.19827 -50.7035 -2220.9 2.00564 10.3073 20.5119 -2364.46 ENERGY: 1476 184.3758 567.3950 1698.2050 19.4820 -255831.8574 25483.6766 60.4538 0.0000 0.0000 -227818.2691 0.0000 -227818.2691 -227818.2691 0.0000 19247.8142 -2164.3984 609237.9502 19247.8142 -2164.3984 PRESSURE: 1477 19257.5 32.8808 37.5117 36.709 19239.6 49.3608 77.8245 46.5902 19338.8 GPRESSURE: 1477 -1889.07 -37.4524 3.1213 -64.8915 -2194.41 -2.37238 21.1331 10.4192 -2341.51 ENERGY: 1477 264.1915 607.3633 1701.9249 24.9465 -255875.3199 25545.5702 60.3900 0.0000 0.0000 -227670.9333 0.0000 -227670.9333 -227670.9333 0.0000 19278.6113 -2141.6644 609237.9502 19278.6113 -2141.6644 LINE MINIMIZER BRACKET: DX 0.00206742 0.00206742 DU -21.8782 147.336 DUDX -51302.9 30236.7 112509 PRESSURE: 1478 19219.7 53.488 31.6421 56.478 19193.8 53.9452 71.8424 51.0992 19296.3 GPRESSURE: 1478 -1913.75 -22.9068 -8.18752 -45.3938 -2229.5 3.18244 6.6372 23.7728 -2372.48 ENERGY: 1478 172.7780 561.4844 1697.5192 18.6941 -255806.5658 25465.7324 60.5331 0.0000 0.0000 -227829.8247 0.0000 -227829.8247 -227829.8247 0.0000 19236.5966 -2171.9066 609237.9502 19236.5966 -2171.9066 LINE MINIMIZER BRACKET: DX 0.0013017 0.000765718 DU -33.4338 11.5556 DUDX -51302.9 -103.455 30236.7 PRESSURE: 1479 19220.7 52.9376 31.789 55.9497 19195 53.8668 71.9927 51.021 19297.4 GPRESSURE: 1479 -1913.19 -23.3006 -7.8929 -45.9275 -2228.67 3.08201 6.99492 23.4634 -2371.68 ENERGY: 1479 173.4995 561.8579 1697.5692 18.7415 -255809.3278 25467.4073 60.5238 0.0000 0.0000 -227829.7286 0.0000 -227829.7286 -227829.7286 0.0000 19237.7103 -2171.1801 609237.9502 19237.7103 -2171.1801 LINE MINIMIZER BRACKET: DX 0.0013017 7.65718e-05 DU -33.4338 0.0960845 DUDX -51302.9 -103.455 2920.72 PRESSURE: 1480 19219.8 53.4369 31.6586 56.4291 19193.9 53.9436 71.8589 51.0971 19296.4 GPRESSURE: 1480 -1911.97 -23.9805 -7.22206 -45.3663 -2230.64 1.93016 8.00539 20.8933 -2377.47 TIMING: 1480 CPU: 4.83348, 0.00314455/step Wall: 4.83347, 0.00314455/step, 0.000454213 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 172.8458 561.5196 1697.5240 18.6985 -255806.8305 25465.8944 60.5321 0.0000 0.0000 -227829.8161 0.0000 -227829.8161 -227829.8161 0.0000 19236.7094 -2173.3600 609237.9502 19236.7094 -2173.3600 LINE MINIMIZER BRACKET: DX 0.0013017 7.65718e-06 DU -33.4338 0.00859055 DUDX -51302.9 -103.455 198.878 PRESSURE: 1481 19219.7 53.4938 31.6415 56.484 19193.8 53.9541 71.842 51.1067 19296.3 GPRESSURE: 1481 -1912.04 -23.9375 -7.25211 -45.3122 -2230.72 1.94463 7.97023 20.9222 -2377.55 ENERGY: 1481 172.7847 561.4879 1697.5197 18.6946 -255806.6357 25465.7452 60.5330 0.0000 0.0000 -227829.8706 0.0000 -227829.8706 -227829.8706 0.0000 19236.5984 -2173.4357 609237.9502 19236.5984 -2173.4357 LINE MINIMIZER BRACKET: DX 7.65718e-07 6.89146e-06 DU -0.0459669 0.0545574 DUDX -103.455 -73.1263 198.878 PRESSURE: 1482 19219.7 53.4812 31.6386 56.4716 19193.8 53.9462 71.8396 51.1006 19296.3 GPRESSURE: 1482 -1912.04 -23.9471 -7.25551 -45.3248 -2230.71 1.93333 7.96939 20.9118 -2377.54 ENERGY: 1482 172.7908 561.4911 1697.5201 18.6950 -255806.6464 25465.7603 60.5329 0.0000 0.0000 -227829.8563 0.0000 -227829.8563 -227829.8563 0.0000 19236.6091 -2173.4287 609237.9502 19236.6091 -2173.4287 LINE MINIMIZER BRACKET: DX 7.65718e-07 6.89146e-07 DU -0.0459669 0.0143783 DUDX -103.455 -73.1263 -45.6534 PRESSURE: 1483 19219.7 53.4939 31.6414 56.4841 19193.8 53.9545 71.8419 51.1067 19296.3 GPRESSURE: 1483 -1912.04 -23.9374 -7.25227 -45.3121 -2230.72 1.94504 7.97011 20.9222 -2377.55 ENERGY: 1483 172.7847 561.4879 1697.5197 18.6946 -255806.6358 25465.7452 60.5330 0.0000 0.0000 -227829.8707 0.0000 -227829.8707 -227829.8707 0.0000 19236.5984 -2173.4356 609237.9502 19236.5984 -2173.4356 LINE MINIMIZER REDUCING GRADIENT FROM 49337.3 TO 49.3373 PRESSURE: 1484 19257.8 48.3941 25.1114 52.0195 19215.8 49.9825 65.5025 47.0419 19316.3 GPRESSURE: 1484 -1885.31 -16.5202 -18.6507 -58.8758 -2224.7 -3.73891 2.94825 10.8781 -2369.38 ENERGY: 1484 191.1467 567.1684 1697.4746 19.5744 -255886.4458 25505.8300 60.0841 0.0000 0.0000 -227845.1675 0.0000 -227845.1675 -227845.1675 0.0000 19263.3226 -2159.7971 609237.9502 19263.3226 -2159.7971 PRESSURE: 1485 19295.2 40.555 20.7341 44.8177 19237.6 47.3043 61.3157 44.2706 19333.3 GPRESSURE: 1485 -1858.77 -11.3223 -28.8976 -74.3429 -2217.55 -7.81727 -0.0118385 2.31618 -2361.74 ENERGY: 1485 288.3803 610.6928 1700.7870 25.1549 -255932.7461 25563.1912 59.8357 0.0000 0.0000 -227684.7043 0.0000 -227684.7043 -227684.7043 0.0000 19288.7119 -2146.0187 609237.9502 19288.7119 -2146.0187 LINE MINIMIZER BRACKET: DX 0.0020759 0.0020759 DU -15.2968 160.463 DUDX -49337.3 34687.5 119493 PRESSURE: 1486 19242.3 50.8225 27.564 54.1864 19206.8 51.4687 67.875 48.568 19308.4 GPRESSURE: 1486 -1896.2 -19.3254 -14.0611 -53.023 -2227.25 -1.55887 4.77251 14.8963 -2372.64 ENERGY: 1486 173.9938 560.2091 1697.0973 18.6721 -255857.6108 25487.3110 60.2449 0.0000 0.0000 -227860.0825 0.0000 -227860.0825 -227860.0825 0.0000 19252.5077 -2165.3630 609237.9502 19252.5077 -2165.3630 LINE MINIMIZER BRACKET: DX 0.00121981 0.000856092 DU -30.2118 14.915 DUDX -49337.3 -193.36 34687.5 PRESSURE: 1487 19243.8 50.6153 27.3018 54.0051 19207.7 51.3108 67.6227 48.4073 19309.3 GPRESSURE: 1487 -1895.1 -19.0125 -14.5294 -53.5773 -2227 -1.79164 4.57579 14.4882 -2372.28 ENERGY: 1487 175.1029 560.6090 1697.1088 18.7274 -255860.7222 25489.0330 60.2273 0.0000 0.0000 -227859.9138 0.0000 -227859.9138 -227859.9138 0.0000 19253.6106 -2164.7937 609237.9502 19253.6106 -2164.7937 LINE MINIMIZER BRACKET: DX 0.00121981 8.56092e-05 DU -30.2118 0.168708 DUDX -49337.3 -193.36 3277.95 PRESSURE: 1488 19242.4 50.8019 27.5358 54.1679 19206.9 51.4537 67.8483 48.5519 19308.5 GPRESSURE: 1488 -1896.07 -19.2932 -14.1089 -53.0796 -2227.23 -1.58138 4.75042 14.8529 -2372.57 ENERGY: 1488 174.0987 560.2461 1697.0982 18.6773 -255857.8562 25487.4827 60.2432 0.0000 0.0000 -227860.0100 0.0000 -227860.0100 -227860.0100 0.0000 19252.6327 -2165.2912 609237.9502 19252.6327 -2165.2912 LINE MINIMIZER BRACKET: DX 0.00121981 8.56092e-06 DU -30.2118 0.0725614 DUDX -49337.3 -193.36 153.8 PRESSURE: 1489 19242.3 50.8263 27.5629 54.1894 19206.8 51.4777 67.8752 48.5773 19308.4 GPRESSURE: 1489 -1896.18 -19.3163 -14.0665 -53.0213 -2227.25 -1.55173 4.77402 14.9017 -2372.62 ENERGY: 1489 174.0042 560.2127 1697.0974 18.6727 -255857.6159 25487.3260 60.2448 0.0000 0.0000 -227860.0582 0.0000 -227860.0582 -227860.0582 0.0000 19252.5241 -2165.3514 609237.9502 19252.5241 -2165.3514 LINE MINIMIZER BRACKET: DX 0.00121981 8.56092e-07 DU -30.2118 0.0243122 DUDX -49337.3 -193.36 -158.661 PRESSURE: 1490 19242.3 50.8229 27.5643 54.1867 19206.8 51.4687 67.8751 48.5679 19308.4 GPRESSURE: 1490 -1896.2 -19.3249 -14.0609 -53.0227 -2227.25 -1.55885 4.77263 14.8962 -2372.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 173.9938 560.2091 1697.0973 18.6721 -255857.6097 25487.3111 60.2449 0.0000 0.0000 -227860.0813 0.0000 -227860.0813 -227860.0813 0.0000 19252.5078 -2165.3630 609237.9502 19252.5078 -2165.3630 LINE MINIMIZER REDUCING GRADIENT FROM 43802 TO 43.802 PRESSURE: 1491 19256.4 42.5113 30.1781 46.8175 19222.2 52.5806 70.7506 49.8899 19329.1 GPRESSURE: 1491 -1880.12 -23.5791 -16.9631 -63.0877 -2215.1 -3.16007 14.335 16.6059 -2358.78 ENERGY: 1491 195.0624 566.3619 1699.2915 21.7612 -255928.6944 25523.6026 59.7220 0.0000 0.0000 -227862.8927 0.0000 -227862.8927 -227862.8927 0.0000 19269.2200 -2151.3323 609237.9502 19269.2200 -2151.3323 PRESSURE: 1492 19268.3 31.223 31.2426 36.4717 19232.5 50.7363 72.0763 48.2555 19344.9 GPRESSURE: 1492 -1866.09 -28.9511 -21.8391 -73.9163 -2205.98 -7.97363 22.8708 15.2119 -2347.2 ENERGY: 1492 308.1326 612.3150 1705.9671 33.2121 -255968.8486 25576.7004 59.4378 0.0000 0.0000 -227673.0838 0.0000 -227673.0838 -227673.0838 0.0000 19281.9095 -2139.7574 609237.9502 19281.9095 -2139.7574 LINE MINIMIZER BRACKET: DX 0.00225286 0.00225286 DU -2.81139 189.809 DUDX -43802 41278.5 126693 PRESSURE: 1493 19249.9 46.9123 29.1018 50.7589 19215.5 52.3495 69.5487 49.5566 19319.7 GPRESSURE: 1493 -1887.62 -21.3969 -15.3133 -58.1602 -2220.53 -2.05411 9.76727 16.1036 -2365.08 ENERGY: 1493 173.3544 558.4422 1697.5046 19.2133 -255897.9727 25504.0100 59.9461 0.0000 0.0000 -227885.5021 0.0000 -227885.5021 -227885.5021 0.0000 19261.6778 -2157.7445 609237.9502 19261.6778 -2157.7445 LINE MINIMIZER BRACKET: DX 0.00115949 0.00109338 DU -25.4209 22.6095 DUDX -43802 -156.77 41278.5 PRESSURE: 1494 19250.6 46.5038 29.2175 50.399 19216.2 52.4019 69.6749 49.619 19320.7 GPRESSURE: 1494 -1886.86 -21.6074 -15.4663 -58.649 -2219.96 -2.13364 10.2195 16.1861 -2364.43 ENERGY: 1494 174.5497 558.8069 1697.6257 19.3788 -255901.3977 25505.7949 59.9211 0.0000 0.0000 -227885.3206 0.0000 -227885.3206 -227885.3206 0.0000 19262.4684 -2157.0812 609237.9502 19262.4684 -2157.0812 LINE MINIMIZER BRACKET: DX 0.00115949 0.000109338 DU -25.4209 0.181573 DUDX -43802 -156.77 3974.73 PRESSURE: 1495 19250 46.8664 29.1115 50.718 19215.5 52.3602 69.5589 49.569 19319.8 GPRESSURE: 1495 -1887.55 -21.4232 -15.3302 -58.2141 -2220.51 -2.05562 9.80957 16.1213 -2365.03 ENERGY: 1495 173.4642 558.4745 1697.5161 19.2290 -255898.3824 25504.1887 59.9436 0.0000 0.0000 -227885.5664 0.0000 -227885.5664 -227885.5664 0.0000 19261.7421 -2157.6926 609237.9502 19261.7421 -2157.6926 LINE MINIMIZER BRACKET: DX 1.09338e-05 9.84039e-05 DU -0.0642611 0.245834 DUDX -156.77 256.318 3974.73 PRESSURE: 1496 19249.9 46.8712 29.1094 50.7239 19215.5 52.3619 69.5562 49.5707 19319.8 GPRESSURE: 1496 -1887.55 -21.4194 -15.3304 -58.2075 -2220.48 -2.05281 9.80646 16.1218 -2365.03 ENERGY: 1496 173.4531 558.4712 1697.5149 19.2274 -255898.2981 25504.1675 59.9438 0.0000 0.0000 -227885.5201 0.0000 -227885.5201 -227885.5201 0.0000 19261.7453 -2157.6875 609237.9502 19261.7453 -2157.6875 LINE MINIMIZER BRACKET: DX 1.09338e-06 9.84039e-05 DU -0.0462702 0.245834 DUDX 214.982 256.318 3974.73 PRESSURE: 1497 19250 46.8664 29.1114 50.7181 19215.5 52.3603 69.5589 49.5693 19319.8 GPRESSURE: 1497 -1887.55 -21.4231 -15.3304 -58.214 -2220.51 -2.05549 9.8096 16.1216 -2365.03 ENERGY: 1497 173.4642 558.4745 1697.5161 19.2290 -255898.3825 25504.1887 59.9436 0.0000 0.0000 -227885.5666 0.0000 -227885.5666 -227885.5666 0.0000 19261.7423 -2157.6925 609237.9502 19261.7423 -2157.6925 LINE MINIMIZER REDUCING GRADIENT FROM 42493.2 TO 42.4932 PRESSURE: 1498 19262.8 37.3919 42.4188 42.2249 19212.6 63.747 83.0704 61.5003 19341.5 GPRESSURE: 1498 -1872.77 -35.5078 -1.81865 -70.2311 -2218.8 7.74977 25.0324 26.9321 -2344.57 ENERGY: 1498 186.0852 570.7997 1700.5229 22.2194 -255968.3703 25534.7974 59.4325 0.0000 0.0000 -227894.5133 0.0000 -227894.5133 -227894.5133 0.0000 19272.3202 -2145.3811 609237.9502 19272.3202 -2145.3811 PRESSURE: 1499 19272.8 26.535 56.0442 32.3508 19206.5 76.2482 96.8978 74.546 19362 GPRESSURE: 1499 -1859.07 -50.0296 11.9645 -83.0694 -2219.02 18.4152 41.122 38.3874 -2324.06 ENERGY: 1499 278.6408 620.1555 1706.5857 30.4074 -256008.3843 25581.1643 59.1259 0.0000 0.0000 -227732.3047 0.0000 -227732.3047 -227732.3047 0.0000 19280.4597 -2134.0503 609237.9502 19280.4597 -2134.0503 LINE MINIMIZER BRACKET: DX 0.00221912 0.00221912 DU -8.94673 162.209 DUDX -42493.2 34456 112003 PRESSURE: 1500 19257.5 41.8056 36.4156 46.2001 19214.3 58.4917 76.9763 55.9999 19332 GPRESSURE: 1500 -1877.05 -28.4182 -8.03074 -65.5815 -2218.31 2.29484 17.5929 20.3317 -2355.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 170.5224 560.6733 1698.7732 20.2587 -255940.6784 25519.2255 59.6360 0.0000 0.0000 -227911.5894 0.0000 -227911.5894 -227911.5894 0.0000 19267.9389 -2150.4310 609237.9502 19267.9389 -2150.4310 LINE MINIMIZER BRACKET: DX 0.00122579 0.000993332 DU -26.0228 17.0761 DUDX -42493.2 -117.9 34456 PRESSURE: 1501 19258.1 41.3882 37.0089 45.8257 19214.2 59.0047 77.578 56.5379 19333 GPRESSURE: 1501 -1876.4 -29.0388 -7.42518 -66.1138 -2218.24 2.74157 18.2738 20.8198 -2355.04 ENERGY: 1501 171.3559 561.3475 1698.9187 20.4088 -255943.7454 25520.6441 59.6138 0.0000 0.0000 -227911.4567 0.0000 -227911.4567 -227911.4567 0.0000 19268.3963 -2149.8934 609237.9502 19268.3963 -2149.8934 LINE MINIMIZER BRACKET: DX 0.00122579 9.93332e-05 DU -26.0228 0.132726 DUDX -42493.2 -117.9 3329.21 PRESSURE: 1502 19257.5 41.768 36.4806 46.1671 19214.3 58.5411 77.0424 56.053 19332.1 GPRESSURE: 1502 -1877.01 -28.4764 -7.96229 -65.6308 -2218.31 2.33961 17.669 20.3756 -2355.84 ENERGY: 1502 170.5985 560.7373 1698.7874 20.2732 -255941.0122 25519.3686 59.6338 0.0000 0.0000 -227911.6134 0.0000 -227911.6134 -227911.6134 0.0000 19267.9791 -2150.3835 609237.9502 19267.9791 -2150.3835 LINE MINIMIZER BRACKET: DX 9.93332e-06 8.93999e-05 DU -0.0239656 0.156692 DUDX -117.9 226.767 3329.21 PRESSURE: 1503 19257.5 41.7693 36.4743 46.1686 19214.3 58.5393 77.0345 56.0511 19332.1 GPRESSURE: 1503 -1876.99 -28.4712 -7.96751 -65.6313 -2218.3 2.34 17.6576 20.3777 -2355.86 ENERGY: 1503 170.5909 560.7309 1698.7860 20.2718 -255940.9413 25519.3551 59.6340 0.0000 0.0000 -227911.5727 0.0000 -227911.5727 -227911.5727 0.0000 19267.9805 -2150.3834 609237.9502 19267.9805 -2150.3834 LINE MINIMIZER BRACKET: DX 9.93332e-07 8.93999e-05 DU -0.0406772 0.156692 DUDX 192.096 226.767 3329.21 PRESSURE: 1504 19257.5 41.768 36.4809 46.1671 19214.3 58.5409 77.0424 56.053 19332.1 GPRESSURE: 1504 -1877.01 -28.4764 -7.96201 -65.6309 -2218.31 2.33936 17.669 20.3757 -2355.84 ENERGY: 1504 170.5985 560.7373 1698.7874 20.2732 -255941.0123 25519.3686 59.6338 0.0000 0.0000 -227911.6134 0.0000 -227911.6134 -227911.6134 0.0000 19267.9791 -2150.3836 609237.9502 19267.9791 -2150.3836 LINE MINIMIZER REDUCING GRADIENT FROM 46225.1 TO 46.2251 PRESSURE: 1505 19263.2 47.7377 35.8516 52.8077 19232.6 58.8498 76.3368 56.8991 19343.1 GPRESSURE: 1505 -1883.66 -19.6209 -8.15507 -59.4108 -2198.89 0.752833 13.3905 18.6832 -2347.33 ENERGY: 1505 178.9649 562.4177 1699.4617 19.3783 -256012.7028 25548.7254 59.1270 0.0000 0.0000 -227944.6280 0.0000 -227944.6280 -227944.6280 0.0000 19279.6487 -2143.2925 609237.9502 19279.6487 -2143.2925 PRESSURE: 1506 19271.7 53.2653 34.5406 59.0046 19251.8 59.3905 74.9493 57.9798 19357.2 GPRESSURE: 1506 -1885.24 -10.8672 -8.67776 -53.1071 -2176.31 -0.318409 9.06431 17.3412 -2335.21 ENERGY: 1506 229.0596 589.1960 1701.8327 21.8722 -256054.2325 25593.5098 58.7817 0.0000 0.0000 -227859.9804 0.0000 -227859.9804 -227859.9804 0.0000 19293.5433 -2132.2533 609237.9502 19293.5433 -2132.2533 LINE MINIMIZER BRACKET: DX 0.00198244 0.00198244 DU -33.0146 84.6476 DUDX -46225.1 13008.3 72714.9 PRESSURE: 1507 19261.7 46.4527 36.043 51.3757 19228.6 58.7539 76.5455 56.6831 19340.5 GPRESSURE: 1507 -1882.6 -21.5692 -8.09606 -60.7521 -2203.39 1.04111 14.3265 19.0155 -2349.5 ENERGY: 1507 173.5479 559.8749 1699.1627 19.2747 -255999.5639 25541.0078 59.2243 0.0000 0.0000 -227947.4717 0.0000 -227947.4717 -227947.4717 0.0000 19276.9218 -2145.1674 609237.9502 19276.9218 -2145.1674 LINE MINIMIZER BRACKET: DX 0.00154773 0.000434701 DU -35.8583 2.84374 DUDX -46225.1 -55.7678 13008.3 PRESSURE: 1508 19261.9 46.5886 36.0235 51.5262 19229 58.7676 76.5241 56.7097 19340.7 GPRESSURE: 1508 -1882.71 -21.369 -8.1024 -60.6074 -2202.93 1.0156 14.2297 18.9843 -2349.3 ENERGY: 1508 173.9987 560.0732 1699.1887 19.2776 -256000.9253 25541.7498 59.2142 0.0000 0.0000 -227947.4230 0.0000 -227947.4230 -227947.4230 0.0000 19277.1959 -2144.9826 609237.9502 19277.1959 -2144.9826 LINE MINIMIZER BRACKET: DX 0.00154773 4.34701e-05 DU -35.8583 0.0487408 DUDX -46225.1 -55.7678 1246.12 PRESSURE: 1509 19261.8 46.4732 36.0396 51.3977 19228.6 58.7658 76.542 56.6983 19340.5 GPRESSURE: 1509 -1882.61 -21.5408 -8.09775 -60.7279 -2203.33 1.05106 14.3153 19.0242 -2349.47 ENERGY: 1509 173.5921 559.8942 1699.1652 19.2749 -255999.6498 25541.0910 59.2233 0.0000 0.0000 -227947.4091 0.0000 -227947.4091 -227947.4091 0.0000 19276.9636 -2145.1351 609237.9502 19276.9636 -2145.1351 LINE MINIMIZER BRACKET: DX 0.00154773 4.34701e-06 DU -35.8583 0.0626035 DUDX -46225.1 -55.7678 74.5073 PRESSURE: 1510 19261.7 46.4513 36.0462 51.3737 19228.6 58.7541 76.548 56.6843 19340.5 GPRESSURE: 1510 -1882.6 -21.57 -8.09363 -60.7534 -2203.38 1.03914 14.3268 19.0127 -2349.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 173.5523 559.8768 1699.1629 19.2747 -255999.5392 25541.0164 59.2242 0.0000 0.0000 -227947.4319 0.0000 -227947.4319 -227947.4319 0.0000 19276.9315 -2145.1578 609237.9502 19276.9315 -2145.1578 LINE MINIMIZER BRACKET: DX 0.00154773 4.34701e-07 DU -35.8583 0.0397916 DUDX -46225.1 -55.7678 -42.4995 PRESSURE: 1511 19261.7 46.4529 36.0431 51.3757 19228.6 58.7539 76.5454 56.6832 19340.5 GPRESSURE: 1511 -1882.6 -21.569 -8.09605 -60.7522 -2203.39 1.04102 14.3264 19.0155 -2349.5 ENERGY: 1511 173.5479 559.8749 1699.1627 19.2747 -255999.5631 25541.0078 59.2243 0.0000 0.0000 -227947.4710 0.0000 -227947.4710 -227947.4710 0.0000 19276.9219 -2145.1673 609237.9502 19276.9219 -2145.1673 LINE MINIMIZER REDUCING GRADIENT FROM 50009 TO 50.009 PRESSURE: 1512 19307.9 40.8741 33.4245 46.2952 19222.3 57.4065 73.6049 55.6594 19365.6 GPRESSURE: 1512 -1843.52 -22.8958 -12.358 -64.1416 -2215.49 0.0180676 7.89011 16.7678 -2335.13 ENERGY: 1512 188.6825 564.6357 1699.3779 19.5579 -256063.7822 25573.9372 58.7478 0.0000 0.0000 -227958.8431 0.0000 -227958.8431 -227958.8431 0.0000 19298.5828 -2131.3791 609237.9502 19298.5828 -2131.3791 PRESSURE: 1513 19351.2 32.2029 31.4369 38.1223 19214.7 55.6783 71.2948 54.2534 19389.7 GPRESSURE: 1513 -1804.42 -27.1056 -15.5338 -70.484 -2227.36 -1.79292 2.59776 13.7064 -2319.91 ENERGY: 1513 282.0107 596.3419 1703.0927 25.3347 -256098.5526 25621.7538 58.4648 0.0000 0.0000 -227811.5540 0.0000 -227811.5540 -227811.5540 0.0000 19318.5292 -2117.2307 609237.9502 19318.5292 -2117.2307 LINE MINIMIZER BRACKET: DX 0.00180151 0.00180151 DU -11.3721 147.289 DUDX -50009 37559.4 126220 PRESSURE: 1514 19288.5 43.6215 34.4575 48.8296 19225.2 58.0303 74.7753 56.1451 19355 GPRESSURE: 1514 -1860.24 -22.0281 -10.6666 -62.3408 -2210.28 0.554969 10.5107 17.8332 -2341.34 ENERGY: 1514 172.6488 559.2752 1698.8425 18.7819 -256039.8773 25558.1019 58.9280 0.0000 0.0000 -227973.2990 0.0000 -227973.2990 -227973.2990 0.0000 19289.5622 -2137.2877 609237.9502 19289.5622 -2137.2877 LINE MINIMIZER BRACKET: DX 0.00103036 0.000771151 DU -25.828 14.4559 DUDX -50009 -127.269 37559.4 PRESSURE: 1515 19290.5 43.3698 34.3431 48.5988 19225 57.9649 74.6464 56.0926 19356 GPRESSURE: 1515 -1858.55 -22.0925 -10.8517 -62.4988 -2210.81 0.503816 10.2303 17.7267 -2340.74 ENERGY: 1515 173.6076 559.5864 1698.8660 18.8148 -256042.5172 25559.5649 58.9084 0.0000 0.0000 -227973.1690 0.0000 -227973.1690 -227973.1690 0.0000 19290.4815 -2136.6984 609237.9502 19290.4815 -2136.6984 LINE MINIMIZER BRACKET: DX 0.00103036 7.71151e-05 DU -25.828 0.130047 DUDX -50009 -127.269 3627.79 PRESSURE: 1516 19288.7 43.5974 34.4392 48.8066 19225.2 58.0093 74.7557 56.1262 19355.1 GPRESSURE: 1516 -1860.05 -22.0335 -10.6914 -62.3594 -2210.33 0.535778 10.4747 17.8088 -2341.28 ENERGY: 1516 172.7382 559.3041 1698.8445 18.7847 -256040.1136 25558.2526 58.9261 0.0000 0.0000 -227973.2633 0.0000 -227973.2633 -227973.2633 0.0000 19289.6645 -2137.2195 609237.9502 19289.6645 -2137.2195 LINE MINIMIZER BRACKET: DX 0.00103036 7.71151e-06 DU -25.828 0.0357289 DUDX -50009 -127.269 248.336 PRESSURE: 1517 19288.5 43.6185 34.4547 48.8263 19225.2 58.0205 74.7717 56.1355 19355 GPRESSURE: 1517 -1860.22 -22.0296 -10.6685 -62.3436 -2210.29 0.547007 10.505 17.8245 -2341.34 ENERGY: 1517 172.6577 559.2781 1698.8427 18.7822 -256039.9210 25558.1169 58.9278 0.0000 0.0000 -227973.3156 0.0000 -227973.3156 -227973.3156 0.0000 19289.5692 -2137.2846 609237.9502 19289.5692 -2137.2846 LINE MINIMIZER BRACKET: DX 7.71151e-07 6.94036e-06 DU -0.0165974 0.0523263 DUDX -127.269 -89.7295 248.336 PRESSURE: 1518 19288.5 43.6138 34.4538 48.8212 19225.2 58.0164 74.7704 56.1321 19355 GPRESSURE: 1518 -1860.2 -22.0324 -10.669 -62.3506 -2210.29 0.543989 10.5025 17.8193 -2341.33 ENERGY: 1518 172.6657 559.2807 1698.8429 18.7824 -256039.9218 25558.1304 58.9277 0.0000 0.0000 -227973.2921 0.0000 -227973.2921 -227973.2921 0.0000 19289.5829 -2137.2745 609237.9502 19289.5829 -2137.2745 LINE MINIMIZER BRACKET: DX 7.71151e-07 6.94036e-07 DU -0.0165974 0.0235585 DUDX -127.269 -89.7295 -55.8884 PRESSURE: 1519 19288.5 43.6183 34.455 48.8263 19225.2 58.0206 74.7717 56.1354 19355 GPRESSURE: 1519 -1860.22 -22.0297 -10.6683 -62.3436 -2210.29 0.547106 10.5049 17.8245 -2341.34 ENERGY: 1519 172.6577 559.2781 1698.8427 18.7822 -256039.9207 25558.1169 58.9278 0.0000 0.0000 -227973.3153 0.0000 -227973.3153 -227973.3153 0.0000 19289.5691 -2137.2847 609237.9502 19289.5691 -2137.2847 LINE MINIMIZER REDUCING GRADIENT FROM 43507.1 TO 43.5071 PRESSURE: 1520 19304.2 45.1572 29.6522 50.9295 19270.7 49.8607 69.4611 47.8345 19379.6 GPRESSURE: 1520 -1863.62 -20.2879 -16.3571 -52.2634 -2163.28 -3.33322 2.88728 12.3939 -2334.37 TIMING: 1520 CPU: 4.95851, 0.00312576/step Wall: 4.9585, 0.00312576/step, 0.000416767 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 182.6763 563.6584 1698.9442 19.4080 -256104.8522 25591.5332 58.4162 0.0000 0.0000 -227990.2159 0.0000 -227990.2159 -227990.2159 0.0000 19318.1541 -2120.4229 609237.9502 19318.1541 -2120.4229 PRESSURE: 1521 19318.8 43.4535 24.1723 49.7865 19314 40.1361 63.4752 37.9711 19402.9 GPRESSURE: 1521 -1860.79 -22.9504 -26.6066 -52.2173 -2122.4 -11.705 -8.2008 1.17902 -2323 ENERGY: 1521 253.1824 599.9027 1702.1920 24.7142 -256140.5962 25638.9537 58.0786 0.0000 0.0000 -227863.5726 0.0000 -227863.5726 -227863.5726 0.0000 19345.2270 -2102.0604 609237.9502 19345.2270 -2102.0604 LINE MINIMIZER BRACKET: DX 0.00203381 0.00203381 DU -16.9006 126.643 DUDX -43507.1 26887.1 97291.9 PRESSURE: 1522 19298.4 44.9514 31.5739 50.5066 19253.7 53.1591 71.5773 51.186 19370.4 GPRESSURE: 1522 -1864.32 -19.991 -12.5273 -52.8961 -2178.95 -0.501349 7.09996 16.3857 -2338.68 ENERGY: 1522 171.6838 558.2096 1698.5209 18.5764 -256083.4300 25577.1926 58.5910 0.0000 0.0000 -228000.6558 0.0000 -228000.6558 -228000.6558 0.0000 19307.4616 -2127.3164 609237.9502 19307.4616 -2127.3164 LINE MINIMIZER BRACKET: DX 0.00125699 0.000776817 DU -27.3404 10.4398 DUDX -43507.1 -43.3019 26887.1 LINE MINIMIZER REDUCING GRADIENT FROM 40025.3 TO 40.0253 PRESSURE: 1523 19326.6 44.8351 33.5022 51.1847 19253.3 41.6607 72.6075 38.7983 19401.9 GPRESSURE: 1523 -1836.84 -26.8974 -8.22799 -49.5151 -2189.59 -10.4125 10.4661 1.02685 -2310.65 ENERGY: 1523 180.9801 564.2840 1699.1449 20.6057 -256146.6029 25608.0004 58.1836 0.0000 0.0000 -228015.4041 0.0000 -228015.4041 -228015.4041 0.0000 19327.2670 -2112.3568 609237.9502 19327.2670 -2112.3568 PRESSURE: 1524 19354.2 42.6114 35.7542 49.7538 19251.2 31.865 73.959 28.1137 19431 GPRESSURE: 1524 -1807.91 -34.8428 -3.14175 -46.9977 -2200.65 -19.3423 14.4143 -13.2634 -2282.87 ENERGY: 1524 248.1191 604.4153 1703.3807 29.3938 -256180.7919 25652.9484 58.0003 0.0000 0.0000 -227884.5343 0.0000 -227884.5343 -227884.5343 0.0000 19345.4616 -2097.1456 609237.9502 19345.4616 -2097.1456 LINE MINIMIZER BRACKET: DX 0.00217826 0.00217826 DU -14.7483 130.87 DUDX -40025.3 26597.9 93596.4 PRESSURE: 1525 19315.5 45.1206 32.6813 51.1544 19253.7 46.0107 72.1438 43.5022 19389.6 GPRESSURE: 1525 -1847.91 -24.0301 -10.0441 -50.7434 -2185.24 -6.61913 9.02989 6.98786 -2321.75 ENERGY: 1525 170.3542 557.7943 1698.4115 18.9608 -256124.8608 25594.1031 58.3191 0.0000 0.0000 -228026.9178 0.0000 -228026.9178 -228026.9178 0.0000 19319.5979 -2118.2985 609237.9502 19319.5979 -2118.2985 LINE MINIMIZER BRACKET: DX 0.00131012 0.00086814 DU -26.262 11.5137 DUDX -40025.3 -53.203 26597.9 PRESSURE: 1526 19316.6 45.1076 32.7544 51.1717 19253.7 45.5607 72.1821 43.0172 19390.9 GPRESSURE: 1526 -1846.8 -24.3144 -9.87301 -50.6135 -2185.67 -7.01003 9.16428 6.38513 -2320.64 ENERGY: 1526 171.0036 558.1981 1698.4567 19.0761 -256127.2188 25595.3903 58.3040 0.0000 0.0000 -228026.7901 0.0000 -228026.7901 -228026.7901 0.0000 19320.3788 -2117.7023 609237.9502 19320.3788 -2117.7023 LINE MINIMIZER BRACKET: DX 0.00131012 8.6814e-05 DU -26.262 0.127631 DUDX -40025.3 -53.203 2605.68 PRESSURE: 1527 19315.6 45.1113 32.6824 51.1469 19253.7 45.9784 72.1419 43.4663 19389.8 GPRESSURE: 1527 -1847.8 -24.067 -10.0347 -50.7397 -2185.29 -6.6471 9.03953 6.94029 -2321.64 ENERGY: 1527 170.4150 557.8322 1698.4157 18.9719 -256125.1268 25594.2380 58.3176 0.0000 0.0000 -228026.9363 0.0000 -228026.9363 -228026.9363 0.0000 19319.6719 -2118.2432 609237.9502 19319.6719 -2118.2432 LINE MINIMIZER BRACKET: DX 8.6814e-06 7.81326e-05 DU -0.0185396 0.14617 DUDX -53.203 212.899 2605.68 PRESSURE: 1528 19315.6 45.1194 32.6777 51.1556 19253.7 45.9752 72.1377 43.463 19389.7 GPRESSURE: 1528 -1847.8 -24.0565 -10.0398 -50.7302 -2185.28 -6.65254 9.03417 6.93884 -2321.64 ENERGY: 1528 170.4089 557.8284 1698.4153 18.9708 -256125.0600 25594.2225 58.3177 0.0000 0.0000 -228026.8963 0.0000 -228026.8963 -228026.8963 0.0000 19319.6704 -2118.2422 609237.9502 19319.6704 -2118.2422 LINE MINIMIZER BRACKET: DX 8.6814e-07 7.81326e-05 DU -0.0400012 0.14617 DUDX 185.995 212.899 2605.68 PRESSURE: 1529 19315.6 45.1113 32.6824 51.147 19253.7 45.9786 72.1418 43.4662 19389.8 GPRESSURE: 1529 -1847.8 -24.067 -10.0347 -50.7396 -2185.29 -6.6469 9.03938 6.94025 -2321.64 ENERGY: 1529 170.4150 557.8322 1698.4157 18.9719 -256125.1268 25594.2380 58.3176 0.0000 0.0000 -228026.9364 0.0000 -228026.9364 -228026.9364 0.0000 19319.6719 -2118.2432 609237.9502 19319.6719 -2118.2432 LINE MINIMIZER REDUCING GRADIENT FROM 41678.2 TO 41.6782 PRESSURE: 1530 19302 40.611 29.6876 47.4377 19265.3 60.1732 68.315 56.5015 19400.6 GPRESSURE: 1530 -1868.67 -30.1128 -8.63791 -53.5878 -2175.64 15.9493 10.6826 19.3803 -2311.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 181.9766 565.5557 1698.7245 20.8696 -256193.5467 25627.4035 58.0516 0.0000 0.0000 -228040.9652 0.0000 -228040.9652 -228040.9652 0.0000 19322.6323 -2118.6501 609237.9502 19322.6323 -2118.6501 PRESSURE: 1531 19288.7 34.8574 26.455 42.4762 19275.6 74.8367 64.2461 70.0062 19411.2 GPRESSURE: 1531 -1887.47 -36.8848 -7.36593 -56.9337 -2166.69 39.5285 12.4102 32.7148 -2302.58 ENERGY: 1531 255.9328 605.0545 1701.2607 27.3560 -256232.1884 25674.7531 57.9779 0.0000 0.0000 -227909.8533 0.0000 -227909.8533 -227909.8533 0.0000 19325.1775 -2118.9159 609237.9502 19325.1775 -2118.9159 LINE MINIMIZER BRACKET: DX 0.00206135 0.00206135 DU -14.0288 131.112 DUDX -41678.2 28176.5 98791.3 PRESSURE: 1532 19307.5 42.5807 30.9376 49.0895 19260.8 54.4282 69.9014 51.2227 19396.4 GPRESSURE: 1532 -1860.44 -27.6271 -9.18121 -52.3659 -2179.37 6.71872 10.0055 14.2809 -2315.49 ENERGY: 1532 169.8098 558.5963 1698.3300 19.5698 -256169.5317 25612.4255 58.1356 0.0000 0.0000 -228052.6647 0.0000 -228052.6647 -228052.6647 0.0000 19321.5448 -2118.4327 609237.9502 19321.5448 -2118.4327 LINE MINIMIZER BRACKET: DX 0.00123119 0.000830159 DU -25.7283 11.6995 DUDX -41678.2 -130.244 28176.5 PRESSURE: 1533 19306.9 42.3984 30.8168 48.9375 19261.2 55.0064 69.7449 51.7538 19396.8 GPRESSURE: 1533 -1861.28 -27.8669 -9.12527 -52.4799 -2178.99 7.64012 10.0714 14.7915 -2315.11 ENERGY: 1533 170.5696 559.0543 1698.3531 19.6668 -256172.1610 25613.8252 58.1258 0.0000 0.0000 -228052.5662 0.0000 -228052.5662 -228052.5662 0.0000 19321.6519 -2118.4588 609237.9502 19321.6519 -2118.4588 LINE MINIMIZER BRACKET: DX 0.00123119 8.30159e-05 DU -25.7283 0.0984663 DUDX -41678.2 -130.244 2688.31 PRESSURE: 1534 19307.4 42.562 30.9249 49.0746 19260.8 54.4834 69.8849 51.2731 19396.4 GPRESSURE: 1534 -1860.53 -27.6507 -9.17923 -52.3783 -2179.33 6.80516 10.0142 14.3294 -2315.46 ENERGY: 1534 169.8812 558.6398 1698.3321 19.5792 -256169.7903 25612.5593 58.1346 0.0000 0.0000 -228052.6640 0.0000 -228052.6640 -228052.6640 0.0000 19321.5518 -2118.4381 609237.9502 19321.5518 -2118.4381 LINE MINIMIZER BRACKET: DX 0.00123119 8.30159e-06 DU -25.7283 0.000640533 DUDX -41678.2 -130.244 151.761 PRESSURE: 1535 19307.4 42.5751 30.9394 49.0843 19260.8 54.4344 69.9021 51.227 19396.4 GPRESSURE: 1535 -1860.46 -27.637 -9.17331 -52.3712 -2179.36 6.73471 10.0115 14.2829 -2315.49 ENERGY: 1535 169.8321 558.6099 1698.3306 19.5727 -256169.6224 25612.4706 58.1353 0.0000 0.0000 -228052.6710 0.0000 -228052.6710 -228052.6710 0.0000 19321.5438 -2118.4359 609237.9502 19321.5438 -2118.4359 LINE MINIMIZER BRACKET: DX 2.60662e-06 5.69498e-06 DU -0.00633777 0.00697831 DUDX -130.244 -41.5705 151.761 LINE MINIMIZER REDUCING GRADIENT FROM 41654.6 TO 41.6546 PRESSURE: 1536 19337.7 39.9948 19.2973 47.147 19294.6 61.9312 57.5369 57.8455 19400.1 GPRESSURE: 1536 -1829.82 -29.1971 -18.022 -49.2014 -2146.14 16.8287 -2.49368 13.7628 -2314.44 ENERGY: 1536 178.2088 560.1806 1697.7859 18.7505 -256233.5994 25645.2350 57.9005 0.0000 0.0000 -228075.5381 0.0000 -228075.5381 -228075.5381 0.0000 19344.1342 -2096.8011 609237.9502 19344.1342 -2096.8011 PRESSURE: 1537 19369.5 36.7249 7.39314 44.5174 19329.4 69.5634 44.9098 64.6009 19404.2 GPRESSURE: 1537 -1794.67 -31.526 -26.6523 -46.7408 -2109.65 27.1137 -15.2124 13.4007 -2310.11 ENERGY: 1537 235.9061 585.4214 1700.8423 22.5030 -256266.4572 25693.2087 57.8244 0.0000 0.0000 -227970.7514 0.0000 -227970.7514 -227970.7514 0.0000 19367.7176 -2071.4747 609237.9502 19367.7176 -2071.4747 LINE MINIMIZER BRACKET: DX 0.00207015 0.00207015 DU -22.8671 104.787 DUDX -41654.6 19693.6 81562.2 PRESSURE: 1538 19327.8 40.8952 23.0572 47.8404 19283.8 59.5207 61.5281 55.717 19398.9 GPRESSURE: 1538 -1840.1 -28.6596 -15.2143 -50.1854 -2157.05 13.5715 1.51943 13.9182 -2315.09 ENERGY: 1538 170.1399 557.0631 1697.5687 18.5134 -256216.4735 25633.1720 57.9585 0.0000 0.0000 -228082.0579 0.0000 -228082.0579 -228082.0579 0.0000 19336.8356 -2104.0794 609237.9502 19336.8356 -2104.0794 LINE MINIMIZER BRACKET: DX 0.00140702 0.00066313 DU -29.3869 6.51981 DUDX -41654.6 -59.4983 19693.6 PRESSURE: 1539 19328.8 40.8114 22.6808 47.7776 19284.9 59.7613 61.1292 55.928 19399 GPRESSURE: 1539 -1839.08 -28.7065 -15.5027 -50.0812 -2155.98 13.8932 1.11472 13.9037 -2315.04 ENERGY: 1539 170.7186 557.2631 1697.5740 18.5158 -256218.3371 25634.3053 57.9519 0.0000 0.0000 -228082.0084 0.0000 -228082.0084 -228082.0084 0.0000 19337.5625 -2103.3668 609237.9502 19337.5625 -2103.3668 LINE MINIMIZER BRACKET: DX 0.00140702 6.6313e-05 DU -29.3869 0.0495391 DUDX -41654.6 -59.4983 1910.56 PRESSURE: 1540 19327.9 40.9001 23.0168 47.8489 19283.9 59.5414 61.4859 55.7337 19399 GPRESSURE: 1540 -1836.9 -29.6952 -17.6017 -50.9922 -2151.23 13.7576 3.05909 15.5028 -2317.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 170.1955 557.0820 1697.5691 18.5134 -256216.6520 25633.2772 57.9578 0.0000 0.0000 -228082.0570 0.0000 -228082.0570 -228082.0570 0.0000 19336.9095 -2101.9371 609237.9502 19336.9095 -2101.9371 LINE MINIMIZER BRACKET: DX 0.00140702 6.6313e-06 DU -29.3869 0.000884854 DUDX -41654.6 -59.4983 137.693 PRESSURE: 1541 19327.8 40.8959 23.0441 47.8417 19283.8 59.5273 61.5145 55.7221 19398.9 GPRESSURE: 1541 -1836.98 -29.7026 -17.5788 -51.0167 -2151.31 13.7385 3.08876 15.5085 -2317.69 ENERGY: 1541 170.1485 557.0660 1697.5688 18.5134 -256216.4791 25633.1930 57.9584 0.0000 0.0000 -228082.0311 0.0000 -228082.0311 -228082.0311 0.0000 19336.8537 -2101.9910 609237.9502 19336.8537 -2101.9910 LINE MINIMIZER BRACKET: DX 0.00140702 1.0225e-06 DU -29.3869 0.0267719 DUDX -41654.6 -59.4983 -28.9191 PRESSURE: 1542 19327.8 40.8951 23.0572 47.8403 19283.8 59.5221 61.5278 55.7158 19398.9 GPRESSURE: 1542 -1837.01 -29.7074 -17.5659 -51.0184 -2151.32 13.7344 3.10246 15.5067 -2317.69 ENERGY: 1542 170.1399 557.0631 1697.5687 18.5134 -256216.4746 25633.1716 57.9585 0.0000 0.0000 -228082.0595 0.0000 -228082.0595 -228082.0595 0.0000 19336.8351 -2102.0088 609237.9502 19336.8351 -2102.0088 LINE MINIMIZER REDUCING GRADIENT FROM 50516.5 TO 50.5165 PRESSURE: 1543 19350.7 40.9532 30.2223 48.2195 19291.7 45.134 68.1871 40.9004 19436.4 GPRESSURE: 1543 -1816.67 -31.9369 -5.82644 -39.808 -2152.58 -6.47678 11.9248 -7.1227 -2285.41 ENERGY: 1543 179.2696 567.0929 1697.2921 19.7962 -256279.1067 25668.1049 57.7760 0.0000 0.0000 -228089.7750 0.0000 -228089.7750 -228089.7750 0.0000 19359.5937 -2084.8842 609237.9502 19359.5937 -2084.8842 PRESSURE: 1544 19372.3 40.3612 37.9295 47.9499 19300.4 29.7477 75.3896 25.0823 19470.3 GPRESSURE: 1544 -1795.33 -34.9353 6.68439 -29.3108 -2151.64 -27.694 21.1181 -30.5045 -2255.02 ENERGY: 1544 259.5584 606.7891 1700.4179 27.4111 -256310.6355 25719.1995 57.7882 0.0000 0.0000 -227939.4713 0.0000 -227939.4713 -227939.4713 0.0000 19381.0134 -2067.3309 609237.9502 19381.0134 -2067.3309 LINE MINIMIZER BRACKET: DX 0.0016977 0.0016977 DU -7.71553 150.304 DUDX -50516.5 41679.7 135814 PRESSURE: 1545 19340.6 41.0288 26.9222 48.1505 19288.1 51.7538 65.1148 47.7141 19420 GPRESSURE: 1545 -1825.91 -30.8199 -11.2309 -44.7824 -2152.24 2.78693 7.88497 3.20165 -2299.69 ENERGY: 1545 166.3857 558.8844 1696.9871 18.4787 -256254.7329 25650.4695 57.8342 0.0000 0.0000 -228105.6935 0.0000 -228105.6935 -228105.6935 0.0000 19349.5447 -2092.6134 609237.9502 19349.5447 -2092.6134 LINE MINIMIZER BRACKET: DX 0.000932309 0.000765395 DU -23.6341 15.9185 DUDX -50516.5 -168.674 41679.7 PRESSURE: 1546 19341.6 41.0212 27.2376 48.1572 19288.4 51.1017 65.4084 47.0416 19421.7 GPRESSURE: 1546 -1824.99 -30.9329 -10.7072 -44.285 -2152.3 1.86911 8.27697 2.1814 -2298.23 ENERGY: 1546 167.0248 559.4318 1696.9858 18.5544 -256257.4469 25652.0881 57.8266 0.0000 0.0000 -228105.5355 0.0000 -228105.5355 -228105.5355 0.0000 19350.5674 -2091.8390 609237.9502 19350.5674 -2091.8390 LINE MINIMIZER BRACKET: DX 0.000932309 7.65395e-05 DU -23.6341 0.157973 DUDX -50516.5 -168.674 3993.54 PRESSURE: 1547 19340.7 41.0294 26.9558 48.1527 19288.1 51.6912 65.146 47.6487 19420.2 GPRESSURE: 1547 -1825.83 -30.833 -11.1748 -44.7293 -2152.25 2.69431 7.9275 3.10586 -2299.55 ENERGY: 1547 166.4431 558.9364 1696.9866 18.4857 -256255.0505 25650.6212 57.8334 0.0000 0.0000 -228105.7440 0.0000 -228105.7440 -228105.7440 0.0000 19349.6368 -2092.5465 609237.9502 19349.6368 -2092.5465 LINE MINIMIZER BRACKET: DX 7.65395e-06 6.88855e-05 DU -0.0505119 0.208485 DUDX -168.674 247.278 3993.54 PRESSURE: 1548 19340.6 41.0214 26.955 48.1443 19288.1 51.694 65.1458 47.6529 19420.1 GPRESSURE: 1548 -1825.84 -30.84 -11.1774 -44.7425 -2152.26 2.70176 7.92869 3.11145 -2299.56 ENERGY: 1548 166.4373 558.9312 1696.9867 18.4850 -256254.9966 25650.6055 57.8335 0.0000 0.0000 -228105.7175 0.0000 -228105.7175 -228105.7175 0.0000 19349.6313 -2092.5507 609237.9502 19349.6313 -2092.5507 LINE MINIMIZER BRACKET: DX 7.65395e-07 6.88855e-05 DU -0.0265596 0.208485 DUDX 205.91 247.278 3993.54 PRESSURE: 1549 19340.7 41.0294 26.9559 48.1527 19288.1 51.6911 65.146 47.6495 19420.2 GPRESSURE: 1549 -1825.83 -30.833 -11.1747 -44.7293 -2152.26 2.69418 7.92749 3.10661 -2299.55 ENERGY: 1549 166.4431 558.9364 1696.9866 18.4857 -256255.0505 25650.6212 57.8334 0.0000 0.0000 -228105.7441 0.0000 -228105.7441 -228105.7441 0.0000 19349.6368 -2092.5465 609237.9502 19349.6368 -2092.5465 LINE MINIMIZER REDUCING GRADIENT FROM 32438.7 TO 32.4387 PRESSURE: 1550 19367.1 46.6659 22.2189 53.9118 19328.9 51.6829 60.1222 47.7408 19442.2 GPRESSURE: 1550 -1811.04 -27.701 -13.895 -33.1342 -2114.96 6.44913 -0.241391 2.32751 -2292.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 186.5723 561.8666 1697.8980 20.4998 -256320.4489 25679.3359 57.6891 0.0000 0.0000 -228116.5873 0.0000 -228116.5873 -228116.5873 0.0000 19379.3916 -2072.7416 609237.9502 19379.3916 -2072.7416 PRESSURE: 1551 19393.6 52.1609 18.2517 59.5295 19368.2 54.2028 55.8684 50.3621 19463.5 GPRESSURE: 1551 -1794.98 -23.6546 -15.6388 -20.6596 -2077.38 11.863 -7.50212 3.34548 -2283.81 ENERGY: 1551 261.7600 598.1156 1701.5260 28.0518 -256357.1263 25722.0762 57.7520 0.0000 0.0000 -227987.8448 0.0000 -227987.8448 -227987.8448 0.0000 19408.4495 -2052.0570 609237.9502 19408.4495 -2052.0570 LINE MINIMIZER BRACKET: DX 0.00250077 0.00250077 DU -10.8431 128.742 DUDX -32438.7 23654.8 79188.7 PRESSURE: 1552 19356 44.2857 24.1242 51.4805 19311.9 51.3943 62.148 47.4075 19433 GPRESSURE: 1552 -1817.37 -29.127 -12.8808 -38.1526 -2130.7 4.65674 3.09567 2.43787 -2295.42 ENERGY: 1552 171.3132 556.5346 1697.0627 18.9753 -256296.2935 25665.5743 57.7247 0.0000 0.0000 -228129.1086 0.0000 -228129.1086 -228129.1086 0.0000 19366.9379 -2081.1633 609237.9502 19366.9379 -2081.1633 LINE MINIMIZER BRACKET: DX 0.00144408 0.00105669 DU -23.3645 12.5213 DUDX -32438.7 -13.6565 23654.8 LINE MINIMIZER REDUCING GRADIENT FROM 38559.8 TO 38.5598 PRESSURE: 1553 19384.3 29.9559 32.5989 37.4252 19313 54.6301 70.3558 50.8745 19452.2 GPRESSURE: 1553 -1794.57 -47.6282 6.04623 -53.3395 -2137.82 11.7068 11.2845 6.19039 -2284.33 ENERGY: 1553 181.0739 559.3778 1696.8626 19.4906 -256356.9489 25691.5028 57.5708 0.0000 0.0000 -228151.0704 0.0000 -228151.0704 -228151.0704 0.0000 19383.1757 -2072.2442 609237.9502 19383.1757 -2072.2442 PRESSURE: 1554 19415.7 14.4002 40.2271 22.1446 19315.2 56.8503 77.7179 53.3265 19470.8 GPRESSURE: 1554 -1766.96 -66.6799 24.114 -69.4633 -2141.73 17.9632 18.5522 8.91894 -2271.98 ENERGY: 1554 235.0839 587.2989 1698.0530 22.1749 -256389.5096 25730.7092 57.5687 0.0000 0.0000 -228058.6210 0.0000 -228058.6210 -228058.6210 0.0000 19400.5562 -2060.2233 609237.9502 19400.5562 -2060.2233 LINE MINIMIZER BRACKET: DX 0.0020433 0.0020433 DU -21.9618 92.4494 DUDX -38559.8 17112.5 73487.1 PRESSURE: 1555 19375.3 34.476 30.0781 41.8613 19312.6 53.7667 67.9159 49.9402 19446.4 GPRESSURE: 1555 -1802.05 -41.8869 0.306415 -48.5668 -2135.94 9.64183 8.8667 5.16723 -2287.84 ENERGY: 1555 173.3789 555.8112 1696.7770 19.0987 -256341.3161 25682.1951 57.6019 0.0000 0.0000 -228156.4533 0.0000 -228156.4533 -228156.4533 0.0000 19378.0964 -2075.2771 609237.9502 19378.0964 -2075.2771 LINE MINIMIZER BRACKET: DX 0.00141579 0.000627514 DU -27.3447 5.38288 DUDX -38559.8 -79.9987 17112.5 PRESSURE: 1556 19376.2 34.0327 30.3281 41.4252 19312.7 53.8622 68.159 50.0441 19446.9 GPRESSURE: 1556 -1801.31 -42.4554 0.876723 -49.0376 -2136.15 9.8581 9.10741 5.2796 -2287.5 ENERGY: 1556 173.9608 556.0596 1696.7796 19.1286 -256343.0054 25683.0659 57.5981 0.0000 0.0000 -228156.4129 0.0000 -228156.4129 -228156.4129 0.0000 19378.6005 -2074.9872 609237.9502 19378.6005 -2074.9872 LINE MINIMIZER BRACKET: DX 0.00141579 6.27514e-05 DU -27.3447 0.0403731 DUDX -38559.8 -79.9987 1633.73 PRESSURE: 1557 19375.4 34.4253 30.0981 41.8117 19312.6 53.7799 67.9364 49.956 19446.4 GPRESSURE: 1557 -1801.98 -41.9499 0.356748 -48.6236 -2135.96 9.66679 8.88744 5.1843 -2287.81 ENERGY: 1557 173.4352 555.8349 1696.7772 19.1016 -256341.4911 25682.2772 57.6015 0.0000 0.0000 -228156.4634 0.0000 -228156.4634 -228156.4634 0.0000 19378.1440 -2075.2514 609237.9502 19378.1440 -2075.2514 LINE MINIMIZER BRACKET: DX 6.27514e-06 5.64763e-05 DU -0.010119 0.0504921 DUDX -79.9987 91.4133 1633.73 PRESSURE: 1558 19375.4 34.4289 30.0961 41.8145 19312.6 53.7744 67.9341 49.9519 19446.4 GPRESSURE: 1558 -1801.99 -41.946 0.351913 -48.6223 -2135.95 9.65929 8.8831 5.18041 -2287.8 ENERGY: 1558 173.4296 555.8326 1696.7772 19.1013 -256341.4592 25682.2711 57.6015 0.0000 0.0000 -228156.4460 0.0000 -228156.4460 -228156.4460 0.0000 19378.1442 -2075.2485 609237.9502 19378.1442 -2075.2485 LINE MINIMIZER BRACKET: DX 6.27514e-07 5.64763e-05 DU -0.0173702 0.0504921 DUDX 74.2978 91.4133 1633.73 PRESSURE: 1559 19375.4 34.4252 30.0981 41.8117 19312.6 53.78 67.9364 49.9562 19446.4 GPRESSURE: 1559 -1801.98 -41.9501 0.356714 -48.6235 -2135.96 9.66688 8.88743 5.18443 -2287.81 ENERGY: 1559 173.4352 555.8349 1696.7772 19.1016 -256341.4912 25682.2772 57.6015 0.0000 0.0000 -228156.4634 0.0000 -228156.4634 -228156.4634 0.0000 19378.1440 -2075.2514 609237.9502 19378.1440 -2075.2514 LINE MINIMIZER REDUCING GRADIENT FROM 45218.4 TO 45.2184 PRESSURE: 1560 19355.4 38.5755 18.9029 46.2669 19321.1 51.3027 56.4918 47.6923 19451.2 GPRESSURE: 1560 -1834.17 -39.2218 -7.43408 -40.4622 -2123.9 1.31834 -3.36589 3.47789 -2285.1 TIMING: 1560 CPU: 5.08395, 0.0031362/step Wall: 5.08395, 0.0031362/step, 0.000383314 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 179.9079 559.0858 1697.0629 18.9620 -256393.0427 25710.1904 57.4558 0.0000 0.0000 -228170.3779 0.0000 -228170.3779 -228170.3779 0.0000 19375.8964 -2081.0579 609237.9502 19375.8964 -2081.0579 PRESSURE: 1561 19336.7 42.6645 6.47059 50.6627 19327.7 48.1478 43.8094 44.7505 19456.1 GPRESSURE: 1561 -1858.49 -36.3375 -15.8865 -32.7165 -2111.4 -7.59938 -16.968 1.49059 -2275.26 ENERGY: 1561 242.0114 586.8675 1700.0344 22.3837 -256417.1886 25751.4915 57.4773 0.0000 0.0000 -228056.9228 0.0000 -228056.9228 -228056.9228 0.0000 19373.4977 -2081.7150 609237.9502 19373.4977 -2081.7150 LINE MINIMIZER BRACKET: DX 0.00170209 0.00170209 DU -13.9145 113.455 DUDX -45218.4 29063.4 104438 PRESSURE: 1562 19363.1 36.9483 23.4024 44.5209 19318.1 52.3553 61.0891 48.6622 19449.3 GPRESSURE: 1562 -1823.75 -40.2987 -4.38505 -43.5015 -2128.74 4.61461 1.6935 3.99211 -2288.4 ENERGY: 1562 170.7906 554.8913 1696.6216 18.5754 -256376.1536 25697.7833 57.4927 0.0000 0.0000 -228179.9987 0.0000 -228179.9987 -228179.9987 0.0000 19376.8431 -2080.2990 609237.9502 19376.8431 -2080.2990 LINE MINIMIZER BRACKET: DX 0.00103787 0.000664214 DU -23.5352 9.62073 DUDX -45218.4 -94.6796 29063.4 PRESSURE: 1563 19362.3 37.1047 22.9595 44.6881 19318.4 52.2538 60.6361 48.5663 19449.5 GPRESSURE: 1563 -1824.82 -40.201 -4.68911 -43.2075 -2128.26 4.28829 1.19126 3.9421 -2288.09 ENERGY: 1563 171.3218 555.1405 1696.6467 18.5891 -256378.0637 25698.9357 57.4879 0.0000 0.0000 -228179.9420 0.0000 -228179.9420 -228179.9420 0.0000 19376.7436 -2080.3918 609237.9502 19376.7436 -2080.3918 LINE MINIMIZER BRACKET: DX 0.00103787 6.64214e-05 DU -23.5352 0.0566115 DUDX -45218.4 -94.6796 2810.22 PRESSURE: 1564 19363 36.9652 23.3611 44.5384 19318.1 52.3356 61.0456 48.641 19449.3 GPRESSURE: 1564 -1823.86 -40.2896 -4.40959 -43.4716 -2128.71 4.57035 1.64338 3.97416 -2288.38 ENERGY: 1564 170.8399 554.9145 1696.6240 18.5765 -256376.3763 25697.8919 57.4922 0.0000 0.0000 -228180.0372 0.0000 -228180.0372 -228180.0372 0.0000 19376.8262 -2080.3156 609237.9502 19376.8262 -2080.3156 LINE MINIMIZER BRACKET: DX 6.64214e-06 5.97793e-05 DU -0.0385683 0.0951798 DUDX -94.6796 195.956 2810.22 PRESSURE: 1565 19363 36.9663 23.3613 44.5401 19318.2 52.3415 61.0459 48.6473 19449.4 GPRESSURE: 1565 -1823.84 -40.2849 -4.41519 -43.4725 -2128.7 4.57987 1.6454 3.98442 -2288.38 ENERGY: 1565 170.8349 554.9122 1696.6237 18.5764 -256376.3154 25697.8844 57.4923 0.0000 0.0000 -228179.9915 0.0000 -228179.9915 -228179.9915 0.0000 19376.8357 -2080.3058 609237.9502 19376.8357 -2080.3058 LINE MINIMIZER BRACKET: DX 6.64214e-07 5.97793e-05 DU -0.0457714 0.0951798 DUDX 166.504 195.956 2810.22 PRESSURE: 1566 19363 36.9651 23.361 44.5383 19318.1 52.3356 61.0456 48.6412 19449.3 GPRESSURE: 1566 -1823.86 -40.2896 -4.40965 -43.4717 -2128.71 4.57033 1.64343 3.97436 -2288.38 ENERGY: 1566 170.8399 554.9145 1696.6240 18.5765 -256376.3768 25697.8919 57.4922 0.0000 0.0000 -228180.0377 0.0000 -228180.0377 -228180.0377 0.0000 19376.8261 -2080.3157 609237.9502 19376.8261 -2080.3157 LINE MINIMIZER REDUCING GRADIENT FROM 35597.9 TO 35.5979 PRESSURE: 1567 19379.9 49.5077 20.1582 57.6318 19319.4 52.8771 57.1863 49.2229 19442.9 GPRESSURE: 1567 -1802.93 -27.4574 -8.74901 -24.7862 -2126.19 1.48611 -9.47775 8.51031 -2295.02 ENERGY: 1567 176.7425 558.4326 1697.4414 19.2390 -256429.3590 25722.7164 57.3281 0.0000 0.0000 -228197.4591 0.0000 -228197.4591 -228197.4591 0.0000 19380.7295 -2074.7126 609237.9502 19380.7295 -2074.7126 PRESSURE: 1568 19398.3 60.6562 15.4651 69.3311 19320.5 52.3074 51.8379 48.6907 19436.9 GPRESSURE: 1568 -1778.53 -15.4205 -14.0859 -7.17395 -2122.24 -2.64911 -21.7109 11.9244 -2300.3 ENERGY: 1568 226.5380 587.6374 1700.7720 23.8847 -256455.8602 25761.1554 57.3226 0.0000 0.0000 -228098.5502 0.0000 -228098.5502 -228098.5502 0.0000 19385.2213 -2067.0227 609237.9502 19385.2213 -2067.0227 LINE MINIMIZER BRACKET: DX 0.00211481 0.00211481 DU -17.4214 98.9089 DUDX -35597.9 19213.1 74557 PRESSURE: 1569 19373.9 45.2699 21.4217 53.2011 19319 52.7756 58.6794 49.1063 19445.1 GPRESSURE: 1569 -1810.63 -31.8717 -7.15023 -31.2245 -2127.18 2.66296 -5.4768 7.01935 -2292.8 ENERGY: 1569 169.6852 554.2696 1696.8560 18.5297 -256413.8016 25712.5482 57.3675 0.0000 0.0000 -228204.5454 0.0000 -228204.5454 -228204.5454 0.0000 19379.3262 -2076.8707 609237.9502 19379.3262 -2076.8707 LINE MINIMIZER BRACKET: DX 0.00137472 0.000740085 DU -24.5076 7.08626 DUDX -35597.9 -60.4269 19213.1 PRESSURE: 1570 19374.5 45.6919 21.3068 53.643 19319 52.7901 58.5414 49.1231 19444.9 GPRESSURE: 1570 -1809.88 -31.4372 -7.29998 -30.5862 -2127.09 2.55139 -5.86535 7.17393 -2293.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 170.1489 554.5418 1696.9000 18.5781 -256415.5269 25713.4907 57.3627 0.0000 0.0000 -228204.5048 0.0000 -228204.5048 -228204.5048 0.0000 19379.4608 -2076.6690 609237.9502 19379.4608 -2076.6690 LINE MINIMIZER BRACKET: DX 0.00137472 7.40085e-05 DU -24.5076 0.0405983 DUDX -35597.9 -60.4269 1861.13 PRESSURE: 1571 19373.9 45.3043 21.4093 53.2364 19319 52.7862 58.6657 49.1168 19445.1 GPRESSURE: 1571 -1810.55 -31.8372 -7.1661 -31.1684 -2127.16 2.66044 -5.51538 7.04629 -2292.83 ENERGY: 1571 169.7292 554.2954 1696.8603 18.5343 -256413.9462 25712.6393 57.3670 0.0000 0.0000 -228204.5207 0.0000 -228204.5207 -228204.5207 0.0000 19379.3418 -2076.8480 609237.9502 19379.3418 -2076.8480 LINE MINIMIZER BRACKET: DX 0.00137472 7.40085e-06 DU -24.5076 0.0246034 DUDX -35597.9 -60.4269 131.644 PRESSURE: 1572 19373.9 45.2716 21.4202 53.2029 19319 52.7715 58.6783 49.1045 19445.1 GPRESSURE: 1572 -1810.62 -31.8718 -7.15054 -31.2213 -2127.18 2.6592 -5.47804 7.01696 -2292.8 ENERGY: 1572 169.6896 554.2721 1696.8565 18.5301 -256413.8054 25712.5596 57.3675 0.0000 0.0000 -228204.5299 0.0000 -228204.5299 -228204.5299 0.0000 19379.3318 -2076.8652 609237.9502 19379.3318 -2076.8652 LINE MINIMIZER BRACKET: DX 0.00137472 7.40085e-07 DU -24.5076 0.0154127 DUDX -35597.9 -60.4269 -41.1233 PRESSURE: 1573 19373.9 45.2701 21.4219 53.2013 19319 52.7756 58.6794 49.1065 19445.1 GPRESSURE: 1573 -1810.63 -31.8714 -7.15012 -31.2244 -2127.18 2.66302 -5.47674 7.01954 -2292.8 ENERGY: 1573 169.6852 554.2696 1696.8560 18.5297 -256413.8015 25712.5482 57.3675 0.0000 0.0000 -228204.5453 0.0000 -228204.5453 -228204.5453 0.0000 19379.3262 -2076.8707 609237.9502 19379.3262 -2076.8707 LINE MINIMIZER REDUCING GRADIENT FROM 38439.7 TO 38.4397 PRESSURE: 1574 19370.1 36.2991 17.5035 45.164 19322.1 53.8699 53.7248 49.9948 19471.6 GPRESSURE: 1574 -1814.74 -44.0114 -9.05404 -36.0331 -2134.87 0.0757869 -15.1702 10.4772 -2274.89 ENERGY: 1574 183.0976 565.2067 1697.3432 19.4368 -256471.5566 25737.5864 57.2034 0.0000 0.0000 -228211.6823 0.0000 -228211.6823 -228211.6823 0.0000 19387.9418 -2074.8324 609237.9502 19387.9418 -2074.8324 PRESSURE: 1575 19366.8 27.0029 11.5333 36.8029 19325.3 54.6753 46.7218 50.5953 19496.6 GPRESSURE: 1575 -1816.09 -56.1223 -12.7542 -40.8606 -2141.23 -3.49648 -26.8121 12.9608 -2257.34 ENERGY: 1575 258.1004 605.3336 1700.0384 23.9061 -256502.9751 25776.9283 57.2291 0.0000 0.0000 -228081.4392 0.0000 -228081.4392 -228081.4392 0.0000 19396.2411 -2071.5528 609237.9502 19396.2411 -2071.5528 LINE MINIMIZER BRACKET: DX 0.00195487 0.00195487 DU -7.137 130.243 DUDX -38439.7 31292.1 101773 PRESSURE: 1576 19371.8 40.371 19.5017 48.818 19320.7 53.4077 56.188 49.6255 19459.9 GPRESSURE: 1576 -1813.17 -38.5721 -7.98284 -33.8566 -2131.51 1.36307 -10.5866 9.05636 -2282.82 ENERGY: 1576 169.4409 556.7156 1696.8300 18.6079 -256448.9494 25724.6973 57.2535 0.0000 0.0000 -228225.4042 0.0000 -228225.4042 -228225.4042 0.0000 19384.1627 -2075.8363 609237.9502 19384.1627 -2075.8363 LINE MINIMIZER BRACKET: DX 0.00107956 0.000875312 DU -20.8589 13.7219 DUDX -38439.7 -49.0266 31292.1 PRESSURE: 1577 19371.6 39.9713 19.3158 48.4602 19320.9 53.4602 55.9557 49.6689 19461.1 GPRESSURE: 1577 -1813.35 -39.1087 -8.07935 -34.0674 -2131.84 1.24536 -11.028 9.21461 -2282.02 ENERGY: 1577 170.2489 557.2996 1696.8601 18.6595 -256451.4037 25725.8679 57.2468 0.0000 0.0000 -228225.2210 0.0000 -228225.2210 -228225.2210 0.0000 19384.5521 -2075.7372 609237.9502 19384.5521 -2075.7372 LINE MINIMIZER BRACKET: DX 0.00107956 8.75312e-05 DU -20.8589 0.183264 DUDX -38439.7 -49.0266 3075.64 PRESSURE: 1578 19371.8 40.3308 19.4853 48.7826 19320.8 53.4167 56.1681 49.6334 19460.1 GPRESSURE: 1578 -1813.19 -38.6254 -7.99408 -33.8787 -2131.54 1.35606 -10.6252 9.07983 -2282.73 ENERGY: 1578 169.5161 556.7713 1696.8328 18.6127 -256449.1751 25724.8198 57.2528 0.0000 0.0000 -228225.3695 0.0000 -228225.3695 -228225.3695 0.0000 19384.2088 -2075.8192 609237.9502 19384.2088 -2075.8192 LINE MINIMIZER BRACKET: DX 0.00107956 8.75312e-06 DU -20.8589 0.0347564 DUDX -38439.7 -49.0266 263.201 PRESSURE: 1579 19371.8 40.3629 19.497 48.8103 19320.8 53.4098 56.1829 49.628 19460 GPRESSURE: 1579 -1813.17 -38.5794 -7.98945 -33.8634 -2131.51 1.36348 -10.5916 9.05928 -2282.81 ENERGY: 1579 169.4483 556.7211 1696.8303 18.6084 -256448.9529 25724.7095 57.2534 0.0000 0.0000 -228225.3818 0.0000 -228225.3818 -228225.3818 0.0000 19384.1707 -2075.8305 609237.9502 19384.1707 -2075.8305 LINE MINIMIZER BRACKET: DX 0.00107956 8.75312e-07 DU -20.8589 0.0224088 DUDX -38439.7 -49.0266 -17.6557 PRESSURE: 1580 19371.8 40.3707 19.5013 48.8175 19320.7 53.4083 56.188 49.6272 19459.9 GPRESSURE: 1580 -1808.41 -33.7839 -6.65621 -32.1043 -2130.58 0.0640028 -9.2976 7.78033 -2287.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 169.4409 556.7156 1696.8300 18.6079 -256448.9513 25724.6974 57.2535 0.0000 0.0000 -228225.4061 0.0000 -228225.4061 -228225.4061 0.0000 19384.1631 -2075.5995 609237.9502 19384.1631 -2075.5995 LINE MINIMIZER REDUCING GRADIENT FROM 35073.1 TO 35.0731 PRESSURE: 1581 19406.3 36.1366 17.7041 45.8805 19371.6 58.2193 52.8038 54.0057 19488.8 GPRESSURE: 1581 -1783.23 -39.7755 -6.64016 -33.6741 -2083.44 -3.83551 -14.4835 13.0502 -2272.76 ENERGY: 1581 182.2626 562.5827 1696.7279 18.9868 -256505.8744 25747.1774 57.0877 0.0000 0.0000 -228241.0493 0.0000 -228241.0493 -228241.0493 0.0000 19422.2068 -2046.4761 609237.9502 19422.2068 -2046.4761 PRESSURE: 1582 19444.2 31.7626 14.7561 42.8057 19422.4 61.7505 48.2668 57.1053 19518.3 GPRESSURE: 1582 -1753.05 -44.9944 -7.57824 -34.4648 -2034.38 -8.62576 -20.6366 17.1595 -2255.8 ENERGY: 1582 241.7992 594.1479 1698.2848 23.0259 -256535.7944 25784.2664 57.0765 0.0000 0.0000 -228137.1936 0.0000 -228137.1936 -228137.1936 0.0000 19461.6334 -2014.4093 609237.9502 19461.6334 -2014.4093 LINE MINIMIZER BRACKET: DX 0.00214206 0.00214206 DU -15.6432 103.856 DUDX -35073.1 20472.4 76500.3 PRESSURE: 1583 19393.2 37.7221 18.4889 46.9891 19352.9 56.6052 54.1729 52.5508 19478.1 GPRESSURE: 1583 -1793.01 -37.6429 -6.56879 -33.1555 -2100.96 -2.28387 -12.4632 11.2441 -2278.5 ENERGY: 1583 172.0805 557.4266 1696.5612 18.4145 -256488.0253 25737.2748 57.1308 0.0000 0.0000 -228249.1370 0.0000 -228249.1370 -228249.1370 0.0000 19408.0701 -2057.4930 609237.9502 19408.0701 -2057.4930 LINE MINIMIZER BRACKET: DX 0.00135263 0.000789427 DU -23.7309 8.08769 DUDX -35073.1 -74.9807 20472.4 PRESSURE: 1584 19394.5 37.5627 18.4267 46.876 19354.8 56.7733 54.0536 52.7022 19479.2 GPRESSURE: 1584 -1792.06 -37.862 -6.56028 -33.2157 -2099.22 -2.43028 -12.6507 11.4289 -2277.93 ENERGY: 1584 172.8124 557.7839 1696.5673 18.4491 -256489.9578 25738.1741 57.1255 0.0000 0.0000 -228249.0454 0.0000 -228249.0454 -228249.0454 0.0000 19409.4789 -2056.4054 609237.9502 19409.4789 -2056.4054 LINE MINIMIZER BRACKET: DX 0.00135263 7.89427e-05 DU -23.7309 0.0915258 DUDX -35073.1 -74.9807 1974.58 PRESSURE: 1585 19393.3 37.7033 18.4873 46.975 19353.1 56.6253 54.1659 52.5697 19478.2 GPRESSURE: 1585 -1792.92 -37.6655 -6.56261 -33.1663 -2100.8 -2.29501 -12.4774 11.2684 -2278.43 ENERGY: 1585 172.1508 557.4608 1696.5617 18.4177 -256488.2213 25737.3650 57.1303 0.0000 0.0000 -228249.1350 0.0000 -228249.1350 -228249.1350 0.0000 19408.2132 -2057.3826 609237.9502 19408.2132 -2057.3826 LINE MINIMIZER BRACKET: DX 0.00135263 7.89427e-06 DU -23.7309 0.00196053 DUDX -35073.1 -74.9807 129.701 PRESSURE: 1586 19393.2 37.7162 18.4864 46.9847 19352.9 56.6145 54.1694 52.5611 19478.1 GPRESSURE: 1586 -1793.01 -37.6497 -6.5699 -33.1588 -2100.95 -2.27635 -12.4691 11.2579 -2278.5 ENERGY: 1586 172.0886 557.4305 1696.5613 18.4148 -256488.0740 25737.2862 57.1307 0.0000 0.0000 -228249.1618 0.0000 -228249.1618 -228249.1618 0.0000 19408.0793 -2057.4868 609237.9502 19408.0793 -2057.4868 LINE MINIMIZER BRACKET: DX 9.15348e-07 6.97892e-06 DU -0.0248002 0.0267607 DUDX -74.9807 -51.2297 129.701 PRESSURE: 1587 19393.2 37.719 18.4901 46.9863 19352.9 56.6132 54.1726 52.5594 19478.1 GPRESSURE: 1587 -1792.99 -37.6501 -6.56463 -33.1565 -2100.94 -2.27975 -12.4674 11.2563 -2278.49 ENERGY: 1587 172.0948 557.4335 1696.5613 18.4151 -256488.0573 25737.2936 57.1307 0.0000 0.0000 -228249.1281 0.0000 -228249.1281 -228249.1281 0.0000 19408.0974 -2057.4715 609237.9502 19408.0974 -2057.4715 LINE MINIMIZER BRACKET: DX 9.15348e-07 6.97892e-07 DU -0.0248002 0.0336698 DUDX -74.9807 -51.2297 -33.2986 PRESSURE: 1588 19393.2 37.7165 18.4864 46.9846 19352.9 56.6147 54.1692 52.561 19478.1 GPRESSURE: 1588 -1793.01 -37.6495 -6.56991 -33.1588 -2100.95 -2.27616 -12.4693 11.2578 -2278.5 ENERGY: 1588 172.0886 557.4305 1696.5613 18.4148 -256488.0740 25737.2862 57.1307 0.0000 0.0000 -228249.1618 0.0000 -228249.1618 -228249.1618 0.0000 19408.0792 -2057.4868 609237.9502 19408.0792 -2057.4868 LINE MINIMIZER REDUCING GRADIENT FROM 39436.5 TO 39.4365 PRESSURE: 1589 19416.4 29.5118 25.8986 39.9458 19361.3 56.4294 59.9507 52.0115 19501.4 GPRESSURE: 1589 -1786.7 -45.7773 3.04151 -38.8281 -2107.18 -10.5573 -7.33865 15.8726 -2268.66 ENERGY: 1589 176.2980 567.6381 1696.0559 18.9178 -256544.4244 25764.0612 57.0239 0.0000 0.0000 -228264.4294 0.0000 -228264.4294 -228264.4294 0.0000 19426.3525 -2054.1770 609237.9502 19426.3525 -2054.1770 PRESSURE: 1590 19441 20.861 32.306 32.4616 19370 55.9408 64.7239 51.1625 19527 GPRESSURE: 1590 -1777.04 -54.612 12.1695 -45.2444 -2111.35 -19.4198 -3.05102 19.6771 -2254.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 228.2394 603.3504 1697.9097 22.9600 -256571.8702 25806.1075 57.0598 0.0000 0.0000 -228156.2433 0.0000 -228156.2433 -228156.2433 0.0000 19445.9953 -2047.6816 609237.9502 19445.9953 -2047.6816 LINE MINIMIZER BRACKET: DX 0.00193373 0.00193373 DU -15.2676 108.186 DUDX -39436.5 23777.1 88177.2 PRESSURE: 1591 19407.5 32.6517 23.2004 42.6471 19358.2 56.511 57.8657 52.2317 19492.4 GPRESSURE: 1591 -1789.46 -42.6554 -0.56161 -36.616 -2105.03 -7.39488 -9.18973 14.1995 -2272.78 ENERGY: 1591 169.1565 560.7960 1695.9739 18.3155 -256526.6594 25752.3075 57.0473 0.0000 0.0000 -228273.0628 0.0000 -228273.0628 -228273.0628 0.0000 19419.3661 -2055.7574 609237.9502 19419.3661 -2055.7574 LINE MINIMIZER BRACKET: DX 0.00120789 0.000725843 DU -23.901 8.63338 DUDX -39436.5 -121.153 23777.1 PRESSURE: 1592 19408.3 32.3384 23.4754 42.3776 19358.5 56.5063 58.0776 52.2112 19493.3 GPRESSURE: 1592 -1789.22 -42.9651 -0.200768 -36.8348 -2105.26 -7.70506 -9.00146 14.3749 -2272.39 ENERGY: 1592 169.5687 561.3168 1695.9670 18.3533 -256528.6028 25753.3785 57.0440 0.0000 0.0000 -228272.9744 0.0000 -228272.9744 -228272.9744 0.0000 19420.0548 -2055.6202 609237.9502 19420.0548 -2055.6202 LINE MINIMIZER BRACKET: DX 0.00120789 7.25843e-05 DU -23.901 0.0884325 DUDX -39436.5 -121.153 2258.1 PRESSURE: 1593 19407.6 32.6222 23.2289 42.6231 19358.2 56.5174 57.8863 52.2357 19492.5 GPRESSURE: 1593 -1789.44 -42.6882 -0.526138 -36.6358 -2105.05 -7.42203 -9.17024 14.2239 -2272.75 ENERGY: 1593 169.1947 560.8464 1695.9730 18.3191 -256526.8647 25752.4057 57.0469 0.0000 0.0000 -228273.0788 0.0000 -228273.0788 -228273.0788 0.0000 19419.4289 -2055.7493 609237.9502 19419.4289 -2055.7493 LINE MINIMIZER BRACKET: DX 7.25843e-06 6.53259e-05 DU -0.0159773 0.10441 DUDX -121.153 116.712 2258.1 PRESSURE: 1594 19407.5 32.6212 23.2211 42.6219 19358.2 56.5159 57.8806 52.2335 19492.5 GPRESSURE: 1594 -1789.45 -42.6881 -0.531599 -36.637 -2105.05 -7.42033 -9.17606 14.2188 -2272.76 ENERGY: 1594 169.1909 560.8414 1695.9731 18.3187 -256526.8577 25752.3924 57.0470 0.0000 0.0000 -228273.0942 0.0000 -228273.0942 -228273.0942 0.0000 19419.4186 -2055.7537 609237.9502 19419.4186 -2055.7537 LINE MINIMIZER BRACKET: DX 6.53259e-06 7.25843e-07 DU -0.0314405 0.0154632 DUDX -121.153 92.9328 116.712 PRESSURE: 1595 19407.5 32.6173 23.2189 42.6161 19358.2 56.5159 57.8779 52.2337 19492.5 GPRESSURE: 1595 -1789.44 -42.6913 -0.537522 -36.6427 -2105.05 -7.41732 -9.1778 14.2178 -2272.76 ENERGY: 1595 169.1874 560.8368 1695.9732 18.3184 -256526.8239 25752.3832 57.0470 0.0000 0.0000 -228273.0779 0.0000 -228273.0779 -228273.0779 0.0000 19419.4168 -2055.7515 609237.9502 19419.4168 -2055.7515 LINE MINIMIZER BRACKET: DX 6.53259e-07 7.25843e-07 DU -0.0163827 0.0154632 DUDX 71.6144 92.9328 116.712 PRESSURE: 1596 19407.5 32.6214 23.2213 42.6217 19358.2 56.5158 57.8806 52.2335 19492.5 GPRESSURE: 1596 -1789.45 -42.688 -0.531474 -36.6371 -2105.05 -7.42042 -9.17605 14.2188 -2272.76 ENERGY: 1596 169.1909 560.8414 1695.9731 18.3187 -256526.8574 25752.3924 57.0470 0.0000 0.0000 -228273.0940 0.0000 -228273.0940 -228273.0940 0.0000 19419.4185 -2055.7538 609237.9502 19419.4185 -2055.7538 LINE MINIMIZER REDUCING GRADIENT FROM 37589.4 TO 37.5894 PRESSURE: 1597 19414.2 32.0085 17.9045 43.045 19373.8 61.4086 51.1706 57.0474 19495.3 GPRESSURE: 1597 -1789.09 -43.3517 -3.07165 -32.9661 -2092.87 0.322652 -18.5995 26.0555 -2274.28 ENERGY: 1597 174.1674 561.0764 1696.9912 20.0217 -256582.4530 25784.7451 56.9676 0.0000 0.0000 -228288.4836 0.0000 -228288.4836 -228288.4836 0.0000 19427.7599 -2052.0774 609237.9502 19427.7599 -2052.0774 PRESSURE: 1598 19421.9 31.0833 11.9862 43.1569 19390.9 64.6071 43.8589 60.167 19500.4 GPRESSURE: 1598 -1784.82 -44.4698 -5.91664 -29.8322 -2076.81 6.27579 -28.642 36.2503 -2271.97 ENERGY: 1598 224.0075 587.6637 1700.6858 26.9535 -256606.6496 25833.3374 57.0611 0.0000 0.0000 -228176.9404 0.0000 -228176.9404 -228176.9404 0.0000 19437.7302 -2044.5351 609237.9502 19437.7302 -2044.5351 LINE MINIMIZER BRACKET: DX 0.0020847 0.0020847 DU -15.3896 111.543 DUDX -37589.4 22905.1 84172.8 PRESSURE: 1599 19411.6 32.2809 19.9838 42.9255 19367.8 59.7712 53.7767 55.4402 19494 GPRESSURE: 1599 -1789.64 -43.0616 -2.10015 -34.3145 -2097.88 -2.40047 -14.9604 21.7644 -2274.09 ENERGY: 1599 167.0158 557.8713 1696.2813 18.7525 -256565.1228 25770.6871 56.9773 0.0000 0.0000 -228297.5375 0.0000 -228297.5375 -228297.5375 0.0000 19424.4614 -2053.8722 609237.9502 19424.4614 -2053.8722 LINE MINIMIZER BRACKET: DX 0.00129641 0.000788291 DU -24.4436 9.05395 DUDX -37589.4 -96.2662 22905.1 PRESSURE: 1600 19411.8 32.2553 19.7746 42.9373 19368.4 59.9394 53.5153 55.6059 19494.1 GPRESSURE: 1600 -1789.1 -42.8615 -3.13679 -33.1741 -2095.04 -4.96311 -15.3265 20.2854 -2272.39 TIMING: 1600 CPU: 5.20915, 0.00312983/step Wall: 5.20915, 0.00312983/step, 0.000347759 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 167.4421 558.0202 1696.3346 18.8455 -256567.0232 25771.9945 56.9752 0.0000 0.0000 -228297.4113 0.0000 -228297.4113 -228297.4113 0.0000 19424.7920 -2052.1767 609237.9502 19424.7920 -2052.1767 LINE MINIMIZER BRACKET: DX 0.00129641 7.88291e-05 DU -24.4436 0.126229 DUDX -37589.4 -96.2662 2195.54 PRESSURE: 1601 19411.6 32.272 19.9557 42.9199 19367.9 59.7881 53.7433 55.4567 19494 GPRESSURE: 1601 -1789.14 -42.8396 -3.04804 -33.3025 -2095.47 -5.21237 -15.0052 19.9011 -2272.36 ENERGY: 1601 167.0556 557.8845 1696.2864 18.7615 -256565.2974 25770.8168 56.9770 0.0000 0.0000 -228297.5156 0.0000 -228297.5156 -228297.5156 0.0000 19424.4974 -2052.3238 609237.9502 19424.4974 -2052.3238 LINE MINIMIZER BRACKET: DX 0.00129641 7.88291e-06 DU -24.4436 0.0219357 DUDX -37589.4 -96.2662 132.759 PRESSURE: 1602 19411.6 32.2733 19.9784 42.9192 19367.8 59.7666 53.7692 55.435 19494 GPRESSURE: 1602 -1789.14 -42.841 -3.03583 -33.3111 -2095.52 -5.2453 -14.9704 19.8508 -2272.36 ENERGY: 1602 167.0198 557.8726 1696.2818 18.7534 -256565.1086 25770.6983 56.9772 0.0000 0.0000 -228297.5055 0.0000 -228297.5055 -228297.5055 0.0000 19424.4669 -2052.3397 609237.9502 19424.4669 -2052.3397 LINE MINIMIZER BRACKET: DX 0.00129641 7.88291e-07 DU -24.4436 0.032012 DUDX -37589.4 -96.2662 -73.6455 PRESSURE: 1603 19411.6 32.2807 19.9849 42.9255 19367.8 59.7713 53.7775 55.4399 19494 GPRESSURE: 1603 -1789.14 -42.8326 -3.03123 -33.3034 -2095.53 -5.24112 -14.9606 19.8559 -2272.36 ENERGY: 1603 167.0158 557.8713 1696.2813 18.7525 -256565.1191 25770.6870 56.9773 0.0000 0.0000 -228297.5339 0.0000 -228297.5339 -228297.5339 0.0000 19424.4618 -2052.3440 609237.9502 19424.4618 -2052.3440 LINE MINIMIZER REDUCING GRADIENT FROM 36389.6 TO 36.3896 PRESSURE: 1604 19424.1 21.6332 25.4897 33.6036 19386.3 58.8691 57.7882 54.4768 19495.4 GPRESSURE: 1604 -1773.07 -53.3996 6.93515 -48.1586 -2071.79 -1.54751 -14.7218 23.4792 -2261.97 ENERGY: 1604 191.2089 560.5236 1696.8331 20.5165 -256626.8211 25807.0765 56.9172 0.0000 0.0000 -228293.7453 0.0000 -228293.7453 -228293.7453 0.0000 19435.2858 -2035.6085 609237.9502 19435.2858 -2035.6085 LINE MINIMIZER BRACKET: DX 0 0.00226689 DU 0 3.78861 DUDX -36389.6 -36389.6 39920 PRESSURE: 1605 19417.3 27.4709 22.7587 38.7481 19377.1 59.4781 55.8373 55.1165 19494.7 GPRESSURE: 1605 -1781.9 -47.7749 1.85905 -40.3487 -2084.06 -3.29173 -14.6683 21.7472 -2267.78 ENERGY: 1605 169.0202 554.5567 1696.2406 19.0063 -256598.9154 25785.8775 56.9222 0.0000 0.0000 -228317.2920 0.0000 -228317.2920 -228317.2920 0.0000 19429.6920 -2044.5777 609237.9502 19429.6920 -2044.5777 LINE MINIMIZER BRACKET: DX 0.00108368 0.00118322 DU -19.7581 23.5467 DUDX -36389.6 -39.5126 39920 PRESSURE: 1606 19417.9 26.9085 23.049 38.2562 19378.1 59.4259 56.0492 55.0614 19494.8 GPRESSURE: 1606 -1781.05 -48.3317 2.38166 -41.1318 -2082.8 -3.10659 -14.6497 21.9316 -2267.22 ENERGY: 1606 170.2991 554.7035 1696.2701 19.0992 -256602.0742 25787.7818 56.9191 0.0000 0.0000 -228317.0013 0.0000 -228317.0013 -228317.0013 0.0000 19430.2728 -2043.6874 609237.9502 19430.2728 -2043.6874 LINE MINIMIZER BRACKET: DX 0.00108368 0.000118322 DU -19.7581 0.290692 DUDX -36389.6 -39.5126 3944.28 PRESSURE: 1607 19417.3 27.4105 22.7761 38.6951 19377.2 59.4752 55.8467 55.1132 19494.7 GPRESSURE: 1607 -1781.81 -47.8328 1.90181 -40.4346 -2083.92 -3.27089 -14.6769 21.7674 -2267.72 ENERGY: 1607 169.1387 554.5669 1696.2433 19.0150 -256599.2182 25786.0688 56.9218 0.0000 0.0000 -228317.2637 0.0000 -228317.2637 -228317.2637 0.0000 19429.7567 -2044.4820 609237.9502 19429.7567 -2044.4820 LINE MINIMIZER BRACKET: DX 0.00108368 1.18322e-05 DU -19.7581 0.0282689 DUDX -36389.6 -39.5126 358.87 PRESSURE: 1608 19417.3 27.4656 22.7567 38.7426 19377.1 59.4693 55.835 55.1079 19494.7 GPRESSURE: 1608 -1781.89 -47.779 1.86259 -40.3618 -2084.04 -3.29917 -14.6741 21.7419 -2267.77 ENERGY: 1608 169.0319 554.5577 1696.2409 19.0072 -256598.9401 25785.8968 56.9221 0.0000 0.0000 -228317.2835 0.0000 -228317.2835 -228317.2835 0.0000 19429.6986 -2044.5675 609237.9502 19429.6986 -2044.5675 LINE MINIMIZER BRACKET: DX 0.00108368 1.18322e-06 DU -19.7581 0.00847014 DUDX -36389.6 -39.5126 0.715507 LINE MINIMIZER REDUCING GRADIENT FROM 35146.1 TO 35.1461 PRESSURE: 1609 19414.7 20.8934 8.11848 33.639 19366.5 51.0416 39.6913 46.6888 19507.2 GPRESSURE: 1609 -1781.19 -53.8935 -13.8137 -47.5026 -2097.62 -15.5882 -32.3521 14.3704 -2246.65 ENERGY: 1609 186.0243 561.5485 1696.5690 19.5110 -256666.6159 25822.5093 56.9308 0.0000 0.0000 -228323.5230 0.0000 -228323.5230 -228323.5230 0.0000 19429.4761 -2041.8215 609237.9502 19429.4761 -2041.8215 PRESSURE: 1610 19414.6 14.9925 -7.41252 29.2061 19357.5 43.1446 22.656 38.8019 19522.1 GPRESSURE: 1610 -1774.93 -58.53 -29.9222 -52.8064 -2107.05 -27.9521 -50.7939 6.97935 -2219.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 261.4658 602.1891 1699.8372 24.7824 -256696.7494 25879.6841 57.1704 0.0000 0.0000 -228171.6204 0.0000 -228171.6204 -228171.6204 0.0000 19431.4028 -2033.9882 609237.9502 19431.4028 -2033.9882 LINE MINIMIZER BRACKET: DX 0.00240424 0.00240424 DU -6.23947 151.903 DUDX -35146.1 30179.4 96701.3 PRESSURE: 1611 19415.6 23.8342 14.9785 35.9048 19371.2 54.8593 47.244 50.5019 19501.2 GPRESSURE: 1611 -1782.15 -51.2656 -6.53102 -44.4219 -2091.83 -9.90794 -24.0755 17.7861 -2257.05 ENERGY: 1611 170.9534 554.1222 1696.0399 18.6980 -256640.1217 25803.2302 56.8981 0.0000 0.0000 -228340.1798 0.0000 -228340.1798 -228340.1798 0.0000 19429.3557 -2043.6761 609237.9502 19429.3557 -2043.6761 LINE MINIMIZER BRACKET: DX 0.00129731 0.00110693 DU -22.8963 16.6569 DUDX -35146.1 -75.1119 30179.4 PRESSURE: 1612 19415.5 23.538 14.3021 35.6752 19370.7 54.4625 46.4972 50.1082 19501.8 GPRESSURE: 1612 -1782.1 -51.5417 -7.256 -44.7414 -2092.46 -10.4865 -24.8931 17.4396 -2256.07 ENERGY: 1612 171.9033 554.5408 1696.0640 18.7344 -256643.1489 25804.9679 56.8991 0.0000 0.0000 -228340.0394 0.0000 -228340.0394 -228340.0394 0.0000 19429.3453 -2043.5419 609237.9502 19429.3453 -2043.5419 LINE MINIMIZER BRACKET: DX 0.00129731 0.000110693 DU -22.8963 0.140483 DUDX -35146.1 -75.1119 2935.57 PRESSURE: 1613 19415.6 23.8093 14.9116 35.8862 19371.2 54.8134 47.1701 50.4579 19501.3 GPRESSURE: 1613 -1782.15 -51.2891 -6.60364 -44.4477 -2091.89 -9.97099 -24.1567 17.7474 -2256.96 ENERGY: 1613 171.0429 554.1608 1696.0420 18.7012 -256640.4292 25803.3992 56.8981 0.0000 0.0000 -228340.1850 0.0000 -228340.1850 -228340.1850 0.0000 19429.3528 -2043.6656 609237.9502 19429.3528 -2043.6656 LINE MINIMIZER BRACKET: DX 1.10693e-05 9.96239e-05 DU -0.00512122 0.145605 DUDX -75.1119 225.702 2935.57 PRESSURE: 1614 19415.6 23.8118 14.9192 35.8884 19371.2 54.8216 47.1786 50.4649 19501.3 GPRESSURE: 1614 -1782.14 -51.2886 -6.59494 -44.4442 -2091.88 -9.96163 -24.1481 17.7547 -2256.96 ENERGY: 1614 171.0281 554.1545 1696.0417 18.7007 -256640.3450 25803.3771 56.8981 0.0000 0.0000 -228340.1448 0.0000 -228340.1448 -228340.1448 0.0000 19429.3611 -2043.6601 609237.9502 19429.3611 -2043.6601 LINE MINIMIZER BRACKET: DX 1.81475e-06 9.96239e-05 DU -0.0401342 0.145605 DUDX 176.474 225.702 2935.57 PRESSURE: 1615 19415.6 23.8091 14.9117 35.8862 19371.2 54.8136 47.1702 50.4579 19501.3 GPRESSURE: 1615 -1782.15 -51.2893 -6.60349 -44.4477 -2091.89 -9.97086 -24.1567 17.7474 -2256.96 ENERGY: 1615 171.0429 554.1608 1696.0420 18.7012 -256640.4295 25803.3992 56.8981 0.0000 0.0000 -228340.1852 0.0000 -228340.1852 -228340.1852 0.0000 19429.3528 -2043.6656 609237.9502 19429.3528 -2043.6656 LINE MINIMIZER REDUCING GRADIENT FROM 36530.5 TO 36.5305 PRESSURE: 1616 19435.4 35.8116 28.5553 49.557 19398.1 64.8127 59.0633 60.6598 19523.8 GPRESSURE: 1616 -1769.83 -35.3848 11.1687 -28.1129 -2067.23 -2.82035 -8.8928 23.9382 -2238.24 ENERGY: 1616 181.8999 564.7581 1695.8188 18.9952 -256704.2526 25837.7428 56.9430 0.0000 0.0000 -228348.0948 0.0000 -228348.0948 -228348.0948 0.0000 19452.4445 -2025.0999 609237.9502 19452.4445 -2025.0999 PRESSURE: 1617 19457.4 47.7542 42.857 63.1695 19426.5 74.3747 71.6138 70.4221 19549.3 GPRESSURE: 1617 -1752.68 -19.7148 29.9212 -11.8197 -2039.43 3.6079 7.09827 29.7376 -2213.6 ENERGY: 1617 248.6641 604.0501 1698.2963 23.1082 -256733.9841 25891.3610 57.1706 0.0000 0.0000 -228211.3339 0.0000 -228211.3339 -228211.3339 0.0000 19477.7472 -2001.9045 609237.9502 19477.7472 -2001.9045 LINE MINIMIZER BRACKET: DX 0.00217919 0.00217919 DU -7.90956 136.761 DUDX -36530.5 29400.8 96467.7 PRESSURE: 1618 19426.4 30.4763 22.4027 43.4794 19386 60.4124 53.689 56.168 19513.5 GPRESSURE: 1618 -1775.85 -42.4452 3.13521 -35.4001 -2078.53 -5.90885 -15.7484 21.2454 -2247.24 ENERGY: 1618 170.1705 556.4720 1695.5882 18.3892 -256680.0300 25820.2011 56.9005 0.0000 0.0000 -228362.3085 0.0000 -228362.3085 -228362.3085 0.0000 19441.9534 -2033.8704 609237.9502 19441.9534 -2033.8704 LINE MINIMIZER BRACKET: DX 0.00120933 0.000969865 DU -22.1233 14.2137 DUDX -36530.5 -112.507 29400.8 PRESSURE: 1619 19427.3 31.0114 23.007 44.0889 19387.2 60.8563 54.2157 56.6226 19514.5 GPRESSURE: 1619 -1775.29 -41.7377 3.92382 -34.6673 -2077.41 -5.59332 -15.0726 21.5192 -2246.37 ENERGY: 1619 170.8452 557.0413 1695.5873 18.4156 -256682.7221 25821.7935 56.9031 0.0000 0.0000 -228362.1362 0.0000 -228362.1362 -228362.1362 0.0000 19442.9938 -2033.0234 609237.9502 19442.9938 -2033.0234 LINE MINIMIZER BRACKET: DX 0.00120933 9.69865e-05 DU -22.1233 0.17232 DUDX -36530.5 -112.507 2825.6 PRESSURE: 1620 19426.5 30.53 22.4619 43.5422 19386.1 60.4587 53.7409 56.2156 19513.6 GPRESSURE: 1620 -1776.73 -45.2213 1.30132 -35.0607 -2077.63 -7.65383 -17.945 20.6102 -2242.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 170.2330 556.5263 1695.5879 18.3915 -256680.3172 25820.3614 56.9007 0.0000 0.0000 -228362.3163 0.0000 -228362.3163 -228362.3163 0.0000 19442.0560 -2032.1982 609237.9502 19442.0560 -2032.1982 LINE MINIMIZER BRACKET: DX 9.69865e-06 8.72879e-05 DU -0.00778543 0.180106 DUDX -112.507 181.157 2825.6 PRESSURE: 1621 19426.5 30.5246 22.4568 43.534 19386.1 60.4479 53.7356 56.2053 19513.6 GPRESSURE: 1621 -1776.73 -45.2294 1.29493 -35.0682 -2077.63 -7.66486 -17.952 20.6034 -2242.23 ENERGY: 1621 170.2267 556.5209 1695.5879 18.3912 -256680.2471 25820.3439 56.9007 0.0000 0.0000 -228362.2757 0.0000 -228362.2757 -228362.2757 0.0000 19442.0535 -2032.1968 609237.9502 19442.0535 -2032.1968 LINE MINIMIZER BRACKET: DX 9.69865e-07 8.72879e-05 DU -0.0405977 0.180106 DUDX 151.505 181.157 2825.6 PRESSURE: 1622 19426.5 30.5301 22.4624 43.5422 19386.1 60.4587 53.7408 56.2157 19513.6 GPRESSURE: 1622 -1776.73 -45.2212 1.30175 -35.0607 -2077.63 -7.65383 -17.9452 20.6104 -2242.23 ENERGY: 1622 170.2330 556.5263 1695.5879 18.3915 -256680.3186 25820.3614 56.9007 0.0000 0.0000 -228362.3178 0.0000 -228362.3178 -228362.3178 0.0000 19442.0559 -2032.1982 609237.9502 19442.0559 -2032.1982 LINE MINIMIZER REDUCING GRADIENT FROM 34430.1 TO 34.4301 PRESSURE: 1623 19460.3 19.434 14.2497 34.3613 19403.1 60.2738 43.55 56.2866 19552.3 GPRESSURE: 1623 -1759.63 -52.0444 -7.12777 -49.4322 -2075.77 -10.5438 -30.3184 14.0379 -2220.68 ENERGY: 1623 181.5246 566.3857 1695.4890 18.4786 -256741.8022 25854.1812 56.8532 0.0000 0.0000 -228368.8899 0.0000 -228368.8899 -228368.8899 0.0000 19471.8851 -2018.6932 609237.9502 19471.8851 -2018.6932 PRESSURE: 1624 19495.6 7.29813 5.015 24.141 19420 57.8162 32.3363 54.0859 19593.1 GPRESSURE: 1624 -1738.77 -60.1584 -16.5461 -65.3027 -2071.71 -15.2419 -43.7057 5.99371 -2194.85 ENERGY: 1624 248.9559 605.5377 1697.9419 21.8074 -256771.5032 25905.2306 56.9735 0.0000 0.0000 -228235.0561 0.0000 -228235.0561 -228235.0561 0.0000 19502.8805 -2001.7750 609237.9502 19502.8805 -2001.7750 LINE MINIMIZER BRACKET: DX 0.00220944 0.00220944 DU -6.57216 133.834 DUDX -34430.1 28590.3 92486.7 PRESSURE: 1625 19444.8 24.5702 18.0845 38.6289 19395.5 60.6275 48.2816 56.5233 19534.6 GPRESSURE: 1625 -1767.77 -48.8282 -3.19157 -42.7745 -2076.82 -9.02356 -24.5725 17.1842 -2230.87 ENERGY: 1625 169.4451 558.2930 1695.2189 18.0383 -256717.8670 25836.8422 56.8539 0.0000 0.0000 -228383.1756 0.0000 -228383.1756 -228383.1756 0.0000 19458.2921 -2025.1552 609237.9502 19458.2921 -2025.1552 LINE MINIMIZER BRACKET: DX 0.00120883 0.00100062 DU -20.8578 14.2857 DUDX -34430.1 -82.1733 28590.3 PRESSURE: 1626 19446.3 24.0661 17.7226 38.2114 19396.2 60.6126 47.8308 56.5194 19536.3 GPRESSURE: 1626 -1767 -49.1398 -3.56349 -43.4276 -2076.75 -9.15974 -25.1233 16.8815 -2229.91 ENERGY: 1626 170.1341 558.8305 1695.2223 18.0525 -256720.5873 25838.4134 56.8523 0.0000 0.0000 -228383.0822 0.0000 -228383.0822 -228383.0822 0.0000 19459.6264 -2024.5523 609237.9502 19459.6264 -2024.5523 LINE MINIMIZER BRACKET: DX 0.00120883 0.000100062 DU -20.8578 0.093352 DUDX -34430.1 -82.1733 2774.71 PRESSURE: 1627 19445 24.5218 18.049 38.5887 19395.6 60.6285 48.2368 56.5243 19534.7 GPRESSURE: 1627 -1767.7 -48.86 -3.22934 -42.8395 -2076.81 -9.03442 -24.6284 17.1573 -2230.76 ENERGY: 1627 169.5088 558.3440 1695.2190 18.0394 -256718.1151 25836.9909 56.8537 0.0000 0.0000 -228383.1591 0.0000 -228383.1591 -228383.1591 0.0000 19458.4283 -2025.0919 609237.9502 19458.4283 -2025.0919 LINE MINIMIZER BRACKET: DX 0.00120883 1.00062e-05 DU -20.8578 0.0164428 DUDX -34430.1 -82.1733 203.352 PRESSURE: 1628 19444.8 24.5659 18.0816 38.626 19395.5 60.6233 48.2782 56.5188 19534.6 GPRESSURE: 1628 -1767.77 -48.8279 -3.19406 -42.7824 -2076.81 -9.03024 -24.5772 17.1763 -2230.87 ENERGY: 1628 169.4514 558.2981 1695.2190 18.0384 -256717.8968 25836.8577 56.8539 0.0000 0.0000 -228383.1784 0.0000 -228383.1784 -228383.1784 0.0000 19458.3047 -2025.1505 609237.9502 19458.3047 -2025.1505 LINE MINIMIZER BRACKET: DX 1.00062e-06 9.00554e-06 DU -0.00286042 0.0193032 DUDX -82.1733 -53.5462 203.352 PRESSURE: 1629 19444.8 24.5614 18.0819 38.6227 19395.5 60.6235 48.2761 56.5206 19534.6 GPRESSURE: 1629 -1767.76 -48.8352 -3.19431 -42.7863 -2076.81 -9.03037 -24.5804 17.1766 -2230.86 ENERGY: 1629 169.4571 558.3026 1695.2190 18.0385 -256717.9033 25836.8681 56.8539 0.0000 0.0000 -228383.1642 0.0000 -228383.1642 -228383.1642 0.0000 19458.3179 -2025.1438 609237.9502 19458.3179 -2025.1438 LINE MINIMIZER BRACKET: DX 1.00062e-06 9.00554e-07 DU -0.00286042 0.0142324 DUDX -82.1733 -53.5462 -27.8628 PRESSURE: 1630 19444.8 24.5659 18.0813 38.6261 19395.5 60.6235 48.2784 56.5187 19534.6 GPRESSURE: 1630 -1767.77 -48.8279 -3.19439 -42.7823 -2076.81 -9.0301 -24.577 17.1762 -2230.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 169.4514 558.2981 1695.2190 18.0384 -256717.8979 25836.8576 56.8539 0.0000 0.0000 -228383.1796 0.0000 -228383.1796 -228383.1796 0.0000 19458.3046 -2025.1506 609237.9502 19458.3046 -2025.1506 LINE MINIMIZER REDUCING GRADIENT FROM 36114.9 TO 36.1149 PRESSURE: 1631 19478.6 26.9926 10.512 42.9731 19430.1 66.5208 38.2496 62.599 19558.1 GPRESSURE: 1631 -1742.87 -46.6939 -14.2628 -38.996 -2055.41 -5.98846 -35.286 21.6127 -2225.81 ENERGY: 1631 180.3349 562.1590 1694.7356 18.3796 -256777.2309 25869.1665 56.8183 0.0000 0.0000 -228395.6371 0.0000 -228395.6371 -228395.6371 0.0000 19488.9658 -2008.0312 609237.9502 19488.9658 -2008.0312 PRESSURE: 1632 19515.1 27.5606 2.26303 45.463 19465.6 72.0519 27.5428 68.3116 19583.7 GPRESSURE: 1632 -1713.28 -45.993 -25.804 -36.695 -2030.63 -3.37057 -46.8466 26.0115 -2215.91 ENERGY: 1632 239.4387 590.9600 1695.8971 21.5847 -256805.5636 25917.3027 56.9479 0.0000 0.0000 -228283.4326 0.0000 -228283.4326 -228283.4326 0.0000 19521.4479 -1986.6077 609237.9502 19521.4479 -1986.6077 LINE MINIMIZER BRACKET: DX 0.00205188 0.00205188 DU -12.4575 112.205 DUDX -36114.9 24038.2 84620.5 PRESSURE: 1633 19464.9 26.2454 13.6197 41.4579 19416.2 64.21 42.3381 60.2153 19548.5 GPRESSURE: 1633 -1753.27 -47.4076 -9.77981 -40.3693 -2064.3 -7.16933 -30.8932 19.8218 -2228.34 ENERGY: 1633 170.1774 557.6342 1694.7320 17.8981 -256757.2117 25854.4517 56.8127 0.0000 0.0000 -228405.5055 0.0000 -228405.5055 -228405.5055 0.0000 19476.5414 -2015.3040 609237.9502 19476.5414 -2015.3040 LINE MINIMIZER BRACKET: DX 0.00123281 0.000819069 DU -22.326 9.86846 DUDX -36114.9 -72.5973 24038.2 PRESSURE: 1634 19466.3 26.3279 13.3025 41.6172 19417.6 64.4328 41.9218 60.4448 19549.4 GPRESSURE: 1634 -1752.27 -47.3358 -10.2334 -40.2311 -2063.42 -7.06481 -31.3367 19.9903 -2228.13 ENERGY: 1634 170.8456 557.9052 1694.7206 17.9257 -256759.4419 25855.8129 56.8121 0.0000 0.0000 -228405.4200 0.0000 -228405.4200 -228405.4200 0.0000 19477.7700 -2014.6056 609237.9502 19477.7700 -2014.6056 LINE MINIMIZER BRACKET: DX 0.00123281 8.19069e-05 DU -22.326 0.0855575 DUDX -36114.9 -72.5973 2330.79 PRESSURE: 1635 19465 26.2494 13.5892 41.4716 19416.4 64.2299 42.298 60.2362 19548.6 GPRESSURE: 1635 -1753.17 -47.403 -9.82138 -40.357 -2064.22 -7.16479 -30.9319 19.8333 -2228.32 ENERGY: 1635 170.2408 557.6595 1694.7307 17.9007 -256757.4443 25854.5856 56.8126 0.0000 0.0000 -228405.5144 0.0000 -228405.5144 -228405.5144 0.0000 19476.6626 -2015.2370 609237.9502 19476.6626 -2015.2370 LINE MINIMIZER BRACKET: DX 8.19069e-06 7.37162e-05 DU -0.00884464 0.0944022 DUDX -72.5973 167.593 2330.79 PRESSURE: 1636 19465 26.2479 13.5938 41.468 19416.4 64.2238 42.3032 60.2295 19548.6 GPRESSURE: 1636 -1753.19 -47.4041 -9.8164 -40.3613 -2064.22 -7.17 -30.9276 19.8279 -2228.32 ENERGY: 1636 170.2344 557.6570 1694.7309 17.9004 -256757.4183 25854.5761 56.8126 0.0000 0.0000 -228405.5069 0.0000 -228405.5069 -228405.5069 0.0000 19476.6531 -2015.2407 609237.9502 19476.6531 -2015.2407 LINE MINIMIZER BRACKET: DX 8.19069e-07 7.37162e-05 DU -0.00745738 0.0944022 DUDX 143.56 167.593 2330.79 PRESSURE: 1637 19465 26.2496 13.5891 41.4715 19416.4 64.2298 42.2979 60.2362 19548.6 GPRESSURE: 1637 -1753.17 -47.4028 -9.82143 -40.3571 -2064.22 -7.16488 -30.9319 19.8333 -2228.32 ENERGY: 1637 170.2408 557.6595 1694.7307 17.9007 -256757.4443 25854.5856 56.8126 0.0000 0.0000 -228405.5144 0.0000 -228405.5144 -228405.5144 0.0000 19476.6628 -2015.2368 609237.9502 19476.6628 -2015.2368 LINE MINIMIZER REDUCING GRADIENT FROM 37072.3 TO 37.0723 PRESSURE: 1638 19457.2 23.6194 25.1021 40.5767 19437.4 64.9506 50.771 61.0744 19555.3 GPRESSURE: 1638 -1766.92 -53.7905 3.95508 -46.2722 -2048.8 -9.49111 -19.5961 17.1621 -2229.01 ENERGY: 1638 177.5092 562.5772 1694.0072 18.7227 -256817.8907 25888.6329 56.8374 0.0000 0.0000 -228419.6042 0.0000 -228419.6042 -228419.6042 0.0000 19483.2982 -2014.9095 609237.9502 19483.2982 -2014.9095 PRESSURE: 1639 19451.5 19.5284 36.5555 38.2221 19459.5 66.1064 59.1849 62.3471 19564.8 GPRESSURE: 1639 -1776.04 -61.309 17.6804 -53.1676 -2030.12 -11.8386 -8.37458 14.8615 -2224.77 ENERGY: 1639 227.8286 591.6900 1695.4079 21.9504 -256847.8142 25937.7634 57.0222 0.0000 0.0000 -228316.1516 0.0000 -228316.1516 -228316.1516 0.0000 19491.9149 -2010.3089 609237.9502 19491.9149 -2010.3089 LINE MINIMIZER BRACKET: DX 0.00195777 0.00195777 DU -14.0898 103.453 DUDX -37072.3 22642.5 82778.7 PRESSURE: 1640 19459.9 24.7861 20.739 41.0844 19429.3 64.6277 47.5626 60.7084 19552.5 GPRESSURE: 1640 -1762.8 -55.6991 0.376032 -45.6635 -2053.76 -9.62312 -25.363 15.5053 -2227.03 TIMING: 1640 CPU: 5.33468, 0.00313823/step Wall: 5.33468, 0.00313823/step, 0.000313823 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 169.6639 557.8317 1694.0167 18.1285 -256798.5538 25874.0235 56.8092 0.0000 0.0000 -228428.0803 0.0000 -228428.0803 -228428.0803 0.0000 19480.5795 -2014.5319 609237.9502 19480.5795 -2014.5319 LINE MINIMIZER BRACKET: DX 0.00121498 0.000742791 DU -22.5659 8.47612 DUDX -37072.3 -105.08 22642.5 PRESSURE: 1641 19459.7 24.6826 21.1726 41.048 19430.1 64.66 47.8801 60.7438 19552.7 GPRESSURE: 1641 -1763.3 -55.9421 0.89431 -45.8853 -2053.19 -9.71025 -24.9437 15.403 -2227.05 ENERGY: 1641 170.1684 558.1458 1694.0015 18.1723 -256800.7133 25875.3889 56.8109 0.0000 0.0000 -228428.0254 0.0000 -228428.0254 -228428.0254 0.0000 19480.8297 -2014.5119 609237.9502 19480.8297 -2014.5119 LINE MINIMIZER BRACKET: DX 0.00121498 7.42791e-05 DU -22.5659 0.0548504 DUDX -37072.3 -105.08 2163.11 PRESSURE: 1642 19459.9 24.7862 20.772 41.0908 19429.4 64.6346 47.5827 60.7144 19552.5 GPRESSURE: 1642 -1762.86 -55.7106 0.416169 -45.6767 -2053.72 -9.62856 -25.338 15.4995 -2227.03 ENERGY: 1642 169.7115 557.8616 1694.0151 18.1327 -256798.7876 25874.1529 56.8093 0.0000 0.0000 -228428.1045 0.0000 -228428.1045 -228428.1045 0.0000 19480.5985 -2014.5350 609237.9502 19480.5985 -2014.5350 LINE MINIMIZER BRACKET: DX 7.42791e-06 6.68512e-05 DU -0.0241774 0.0790277 DUDX -105.08 122.015 2163.11 PRESSURE: 1643 19459.9 24.7828 20.7747 41.087 19429.4 64.632 47.5865 60.7142 19552.5 GPRESSURE: 1643 -1762.86 -55.712 0.418133 -45.6779 -2053.73 -9.62862 -25.3339 15.498 -2227.03 ENERGY: 1643 169.7068 557.8586 1694.0152 18.1323 -256798.7824 25874.1450 56.8093 0.0000 0.0000 -228428.1152 0.0000 -228428.1152 -228428.1152 0.0000 19480.5951 -2014.5370 609237.9502 19480.5951 -2014.5370 LINE MINIMIZER BRACKET: DX 6.68512e-06 7.42791e-07 DU -0.0348764 0.010699 DUDX -105.08 99.2648 122.015 PRESSURE: 1644 19459.9 24.782 20.7718 41.0864 19429.4 64.6368 47.5837 60.7173 19552.5 GPRESSURE: 1644 -1762.86 -55.712 0.415116 -45.6753 -2053.73 -9.62168 -25.3375 15.5058 -2227.04 ENERGY: 1644 169.7024 557.8559 1694.0154 18.1319 -256798.7810 25874.1306 56.8093 0.0000 0.0000 -228428.1354 0.0000 -228428.1354 -228428.1354 0.0000 19480.5867 -2014.5434 609237.9502 19480.5867 -2014.5434 LINE MINIMIZER BRACKET: DX 6.01661e-06 6.68512e-07 DU -0.0551316 0.0202552 DUDX -105.08 78.7198 99.2648 PRESSURE: 1645 19459.9 24.7815 20.7712 41.0848 19429.4 64.6389 47.584 60.7202 19552.5 GPRESSURE: 1645 -1762.84 -55.713 0.413653 -45.6762 -2053.73 -9.61994 -25.3373 15.5103 -2227.04 ENERGY: 1645 169.6986 557.8534 1694.0155 18.1316 -256798.7222 25874.1190 56.8093 0.0000 0.0000 -228428.0948 0.0000 -228428.0948 -228428.0948 0.0000 19480.5910 -2014.5367 609237.9502 19480.5910 -2014.5367 LINE MINIMIZER BRACKET: DX 6.01661e-07 6.68512e-07 DU -0.0406185 0.0202552 DUDX 60.4937 78.7198 99.2648 PRESSURE: 1646 19459.9 24.7819 20.7718 41.0863 19429.4 64.6364 47.5839 60.7173 19552.5 GPRESSURE: 1646 -1762.86 -55.7121 0.415087 -45.6754 -2053.73 -9.62205 -25.3373 15.5058 -2227.04 ENERGY: 1646 169.7024 557.8559 1694.0154 18.1319 -256798.7810 25874.1306 56.8093 0.0000 0.0000 -228428.1355 0.0000 -228428.1355 -228428.1355 0.0000 19480.5866 -2014.5434 609237.9502 19480.5866 -2014.5434 LINE MINIMIZER REDUCING GRADIENT FROM 33650.8 TO 33.6508 PRESSURE: 1647 19464.7 19.1657 13.8485 37.0928 19420.5 62.3547 37.5294 58.8414 19557.5 GPRESSURE: 1647 -1749.34 -65.0984 -8.70068 -53.1159 -2059.45 -10.1139 -34.1086 10.2345 -2221.83 ENERGY: 1647 181.6256 561.6967 1694.3187 18.8219 -256855.3223 25909.0057 56.7729 0.0000 0.0000 -228433.0807 0.0000 -228433.0807 -228433.0807 0.0000 19480.8950 -2010.2050 609237.9502 19480.8950 -2010.2050 PRESSURE: 1648 19471 12.7271 6.75495 32.2782 19410.4 58.8851 27.3055 55.7787 19563.3 GPRESSURE: 1648 -1731.91 -75.0216 -17.5359 -61.2284 -2064.25 -11.895 -42.6472 4.10566 -2214.02 ENERGY: 1648 247.2879 596.7233 1697.0486 22.1390 -256880.4804 25959.4531 56.9055 0.0000 0.0000 -228300.9231 0.0000 -228300.9231 -228300.9231 0.0000 19481.5907 -2003.3897 609237.9502 19481.5907 -2003.3897 LINE MINIMIZER BRACKET: DX 0.00217473 0.00217473 DU -4.94526 132.158 DUDX -33650.8 29196.6 92797 PRESSURE: 1649 19462.3 21.8736 17.0694 39.0487 19424.8 63.5397 42.2038 59.8386 19555.2 GPRESSURE: 1649 -1756.05 -60.6609 -4.51379 -49.5871 -2056.86 -9.75173 -30.0703 12.771 -2224.5 ENERGY: 1649 169.4061 556.0058 1693.8655 18.1645 -256832.9834 25890.9791 56.7688 0.0000 0.0000 -228447.7936 0.0000 -228447.7936 -228447.7936 0.0000 19480.7550 -2012.4681 609237.9502 19480.7550 -2012.4681 LINE MINIMIZER BRACKET: DX 0.00116593 0.00100879 DU -19.6581 14.7128 DUDX -33650.8 -77.5212 29196.6 PRESSURE: 1650 19462.6 21.6139 16.7612 38.8629 19424.4 63.4283 41.7502 59.745 19555.4 GPRESSURE: 1650 -1755.4 -61.0932 -4.92094 -49.9354 -2057.12 -9.77804 -30.4634 12.5219 -2224.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 170.1072 556.2693 1693.8866 18.2043 -256835.4854 25892.6335 56.7676 0.0000 0.0000 -228447.6170 0.0000 -228447.6170 -228447.6170 0.0000 19480.7743 -2012.2566 609237.9502 19480.7743 -2012.2566 LINE MINIMIZER BRACKET: DX 0.00116593 0.000100879 DU -19.6581 0.176585 DUDX -33650.8 -77.5212 2839.8 PRESSURE: 1651 19462.3 21.8516 17.0454 39.0335 19424.7 63.5259 42.1649 59.8258 19555.2 GPRESSURE: 1651 -1755.99 -60.6993 -4.54832 -49.6179 -2056.87 -9.75551 -30.1 12.7421 -2224.48 ENERGY: 1651 169.4710 556.0291 1693.8674 18.1682 -256833.2261 25891.1375 56.7687 0.0000 0.0000 -228447.7842 0.0000 -228447.7842 -228447.7842 0.0000 19480.7565 -2012.4477 609237.9502 19480.7565 -2012.4477 LINE MINIMIZER BRACKET: DX 0.00116593 1.00879e-05 DU -19.6581 0.00938083 DUDX -33650.8 -77.5212 214.094 PRESSURE: 1652 19462.3 21.8726 17.0686 39.048 19424.8 63.5404 42.2026 59.8404 19555.2 GPRESSURE: 1652 -1756.04 -60.6651 -4.5138 -49.5901 -2056.87 -9.7489 -30.0697 12.77 -2224.49 ENERGY: 1652 169.4125 556.0081 1693.8657 18.1649 -256832.9910 25890.9919 56.7688 0.0000 0.0000 -228447.7791 0.0000 -228447.7791 -228447.7791 0.0000 19480.7561 -2012.4651 609237.9502 19480.7561 -2012.4651 LINE MINIMIZER BRACKET: DX 0.00116593 1.00879e-06 DU -19.6581 0.0144843 DUDX -33650.8 -77.5212 -48.2702 PRESSURE: 1653 19462.3 21.8734 17.0696 39.0487 19424.8 63.5395 42.2039 59.8386 19555.2 GPRESSURE: 1653 -1756.05 -60.6611 -4.51363 -49.5871 -2056.86 -9.75189 -30.0701 12.7708 -2224.5 ENERGY: 1653 169.4061 556.0058 1693.8655 18.1645 -256832.9844 25890.9791 56.7688 0.0000 0.0000 -228447.7946 0.0000 -228447.7946 -228447.7946 0.0000 19480.7547 -2012.4684 609237.9502 19480.7547 -2012.4684 LINE MINIMIZER REDUCING GRADIENT FROM 35131.7 TO 35.1317 PRESSURE: 1654 19472.3 32.3335 30.1372 51.2784 19443 69.9772 52.0763 66.845 19564.9 GPRESSURE: 1654 -1738.81 -50.9869 7.36794 -35.8708 -2029.45 4.54444 -16.2149 23.498 -2217.04 ENERGY: 1654 183.3458 559.9390 1695.3285 19.8382 -256895.0198 25926.1837 56.7629 0.0000 0.0000 -228453.6217 0.0000 -228453.6217 -228453.6217 0.0000 19493.3958 -1995.1009 609237.9502 19493.3958 -1995.1009 PRESSURE: 1655 19484.4 41.8882 41.9934 62.6055 19461.3 75.0499 60.7389 72.4897 19575.6 GPRESSURE: 1655 -1716.5 -42.51 18.4979 -23.4996 -1999.69 17.0704 -3.06061 32.862 -2205.87 ENERGY: 1655 252.0092 590.6674 1699.8960 26.1089 -256923.2778 25978.7191 56.9500 0.0000 0.0000 -228318.9271 0.0000 -228318.9271 -228318.9271 0.0000 19507.0941 -1974.0211 609237.9502 19507.0941 -1974.0211 LINE MINIMIZER BRACKET: DX 0.00214594 0.00214594 DU -5.82715 134.695 DUDX -35131.7 29888 96209.1 PRESSURE: 1656 19467.5 27.6657 24.2727 45.7974 19434.7 67.1634 47.6765 63.7724 19560.3 GPRESSURE: 1656 -1747.29 -55.2714 1.9955 -42.0024 -2042.28 -1.8257 -22.5019 18.7174 -2220.89 ENERGY: 1656 170.2258 554.8095 1694.2424 18.4937 -256870.7268 25907.9926 56.7417 0.0000 0.0000 -228468.2213 0.0000 -228468.2213 -228468.2213 0.0000 19487.5045 -2003.4846 609237.9502 19487.5045 -2003.4846 LINE MINIMIZER BRACKET: DX 0.00116233 0.000983606 DU -20.4267 14.5996 DUDX -35131.7 -99.4258 29888 PRESSURE: 1657 19468 28.1387 24.8676 46.3538 19435.5 67.4646 48.1266 64.098 19560.8 GPRESSURE: 1657 -1746.49 -54.8327 2.53934 -41.3814 -2041.01 -1.16436 -21.8652 19.2122 -2220.55 ENERGY: 1657 171.0231 555.0685 1694.3197 18.5843 -256873.5127 25909.6526 56.7420 0.0000 0.0000 -228468.1224 0.0000 -228468.1224 -228468.1224 0.0000 19488.0828 -2002.6821 609237.9502 19488.0828 -2002.6821 LINE MINIMIZER BRACKET: DX 0.00116233 9.83606e-05 DU -20.4267 0.0989177 DUDX -35131.7 -99.4258 2884.66 PRESSURE: 1658 19467.5 27.7176 24.3338 45.8596 19434.7 67.1987 47.7239 63.8098 19560.4 GPRESSURE: 1658 -1747.22 -55.2225 2.04907 -41.9357 -2042.17 -1.75466 -22.437 18.7723 -2220.87 ENERGY: 1658 170.3004 554.8328 1694.2498 18.5023 -256871.0600 25908.1447 56.7417 0.0000 0.0000 -228468.2883 0.0000 -228468.2883 -228468.2883 0.0000 19487.5453 -2003.4216 609237.9502 19487.5453 -2003.4216 LINE MINIMIZER BRACKET: DX 9.83606e-06 8.85245e-05 DU -0.0670452 0.165963 DUDX -99.4258 199.066 2884.66 PRESSURE: 1659 19467.5 27.7053 24.3302 45.8448 19434.7 67.196 47.7195 63.8046 19560.4 GPRESSURE: 1659 -1747.23 -55.2344 2.04748 -41.9517 -2042.17 -1.76246 -22.4388 18.7656 -2220.87 ENERGY: 1659 170.2928 554.8305 1694.2490 18.5015 -256870.9880 25908.1326 56.7417 0.0000 0.0000 -228468.2399 0.0000 -228468.2399 -228468.2399 0.0000 19487.5484 -2003.4216 609237.9502 19487.5484 -2003.4216 LINE MINIMIZER BRACKET: DX 9.83606e-07 8.85245e-05 DU -0.0484518 0.165963 DUDX 169.277 199.066 2884.66 PRESSURE: 1660 19467.5 27.7176 24.3343 45.8594 19434.7 67.1994 47.7237 63.8108 19560.4 GPRESSURE: 1660 -1748.3 -51.1736 3.25111 -37.1873 -2040.61 -3.10289 -25.2991 19.1735 -2220.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 170.3004 554.8328 1694.2498 18.5023 -256871.0634 25908.1448 56.7417 0.0000 0.0000 -228468.2916 0.0000 -228468.2916 -228468.2916 0.0000 19487.5458 -2003.2071 609237.9502 19487.5458 -2003.2071 LINE MINIMIZER REDUCING GRADIENT FROM 33392.3 TO 33.3923 PRESSURE: 1661 19491.6 18.4759 10.6717 38.448 19439.2 62.567 30.8088 59.5826 19568.6 GPRESSURE: 1661 -1731.9 -58.5399 -12.1053 -54.5232 -2042.85 -0.617942 -42.2712 16.1347 -2221.64 ENERGY: 1661 183.1968 560.5206 1696.0463 19.1680 -256936.7211 25945.0257 56.8753 0.0000 0.0000 -228475.8885 0.0000 -228475.8885 -228475.8885 0.0000 19499.7967 -1998.7975 609237.9502 19499.7967 -1998.7975 PRESSURE: 1662 19518.2 8.58798 -3.69736 30.392 19446.4 58.77 13.1874 56.1936 19579.9 GPRESSURE: 1662 -1709.68 -65.5238 -28.1247 -71.5533 -2039.62 1.97335 -59.8925 13.6792 -2216.5 ENERGY: 1662 250.1974 592.9169 1699.7641 22.5147 -256964.3697 26001.3570 57.1936 0.0000 0.0000 -228340.4261 0.0000 -228340.4261 -228340.4261 0.0000 19514.8630 -1988.5997 609237.9502 19514.8630 -1988.5997 LINE MINIMIZER BRACKET: DX 0.00234639 0.00234639 DU -7.59689 135.462 DUDX -33392.3 27091.6 88704.2 PRESSURE: 1663 19480.5 22.6826 16.8542 41.8376 19437 64.5228 38.4429 61.3587 19564.6 GPRESSURE: 1663 -1739.86 -55.3108 -5.17568 -46.7796 -2042.47 -1.75673 -34.6384 17.4238 -2221.9 ENERGY: 1663 170.7767 554.6579 1694.9986 18.5440 -256912.0280 25926.2624 56.7928 0.0000 0.0000 -228489.9957 0.0000 -228489.9957 -228489.9957 0.0000 19494.0337 -2001.4113 609237.9502 19494.0337 -2001.4113 LINE MINIMIZER BRACKET: DX 0.00129843 0.00104795 DU -21.704 14.1072 DUDX -33392.3 -95.4964 27091.6 PRESSURE: 1664 19481.6 22.2638 16.239 41.4999 19437.2 64.3218 37.684 61.1761 19565 GPRESSURE: 1664 -1739.12 -55.6438 -5.86505 -47.5611 -2042.56 -1.6427 -35.3981 17.2921 -2221.91 ENERGY: 1664 171.5335 555.0016 1695.0854 18.5825 -256914.8481 25927.9727 56.7994 0.0000 0.0000 -228489.8730 0.0000 -228489.8730 -228489.8730 0.0000 19494.5900 -2001.1960 609237.9502 19494.5900 -2001.1960 LINE MINIMIZER BRACKET: DX 0.00129843 0.000104795 DU -21.704 0.122729 DUDX -33392.3 -95.4964 2609.68 PRESSURE: 1665 19480.6 22.6419 16.7927 41.8042 19437 64.5037 38.3694 61.3391 19564.7 GPRESSURE: 1665 -1739.79 -55.3412 -5.24323 -46.8592 -2042.49 -1.74405 -34.7143 17.4126 -2221.9 ENERGY: 1665 170.8475 554.6899 1695.0071 18.5476 -256912.3416 25926.4323 56.7934 0.0000 0.0000 -228490.0237 0.0000 -228490.0237 -228490.0237 0.0000 19494.0854 -2001.3939 609237.9502 19494.0854 -2001.3939 LINE MINIMIZER BRACKET: DX 1.04795e-05 9.43159e-05 DU -0.0280492 0.150779 DUDX -95.4964 175.228 2609.68 PRESSURE: 1666 19480.6 22.6427 16.8058 41.8054 19437 64.5073 38.3829 61.3456 19564.7 GPRESSURE: 1666 -1739.8 -55.342 -5.23078 -46.8519 -2042.49 -1.74515 -34.6997 17.4178 -2221.89 ENERGY: 1666 170.8404 554.6866 1695.0063 18.5473 -256912.3015 25926.4187 56.7934 0.0000 0.0000 -228490.0088 0.0000 -228490.0088 -228490.0088 0.0000 19494.0844 -2001.3926 609237.9502 19494.0844 -2001.3926 LINE MINIMIZER BRACKET: DX 1.04795e-06 9.43159e-05 DU -0.0149197 0.150779 DUDX 147.983 175.228 2609.68 PRESSURE: 1667 19480.6 22.6421 16.7927 41.8042 19437 64.5037 38.3695 61.3391 19564.7 GPRESSURE: 1667 -1739.79 -55.341 -5.24322 -46.8593 -2042.49 -1.74414 -34.7143 17.4125 -2221.9 ENERGY: 1667 170.8475 554.6899 1695.0071 18.5476 -256912.3414 25926.4323 56.7934 0.0000 0.0000 -228490.0236 0.0000 -228490.0236 -228490.0236 0.0000 19494.0856 -2001.3937 609237.9502 19494.0856 -2001.3937 LINE MINIMIZER REDUCING GRADIENT FROM 35892.7 TO 35.8927 PRESSURE: 1668 19515.7 19.2606 13.9193 40.5178 19476.5 68.5401 32.1382 65.5089 19588.6 GPRESSURE: 1668 -1717.26 -55.0676 -8.62465 -51.6868 -2016.06 4.67634 -36.2948 22.1512 -2206.33 ENERGY: 1668 178.3385 562.3588 1696.7110 18.1319 -256973.0478 25963.3444 56.9296 0.0000 0.0000 -228497.2334 0.0000 -228497.2334 -228497.2334 0.0000 19526.9393 -1979.8814 609237.9502 19526.9393 -1979.8814 PRESSURE: 1669 19554.4 15.5264 9.29852 38.8802 19518.9 74.2231 24.1589 71.3236 19615 GPRESSURE: 1669 -1688.58 -54.151 -13.1753 -55.9008 -1983.67 12.1558 -39.2207 28.2374 -2185.36 ENERGY: 1669 233.8897 599.6524 1700.8919 21.6016 -256997.0080 26019.4096 57.2585 0.0000 0.0000 -228364.3043 0.0000 -228364.3043 -228364.3043 0.0000 19562.7581 -1952.5388 609237.9502 19562.7581 -1952.5388 LINE MINIMIZER BRACKET: DX 0.00213339 0.00213339 DU -7.20987 132.929 DUDX -35892.7 29298.6 95481.8 PRESSURE: 1670 19499.6 20.838 15.4088 41.1562 19458.5 66.5258 35.1321 63.4367 19577.6 GPRESSURE: 1670 -1728.04 -55.1988 -6.97801 -49.4938 -2028.57 1.67943 -35.449 19.8776 -2213.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 169.0450 555.2309 1695.6043 17.8591 -256950.3209 25944.5529 56.8447 0.0000 0.0000 -228511.1840 0.0000 -228511.1840 -228511.1840 0.0000 19511.9114 -1990.1742 609237.9502 19511.9114 -1990.1742 LINE MINIMIZER BRACKET: DX 0.00117701 0.00095638 DU -21.1604 13.9506 DUDX -35892.7 -106.582 29298.6 PRESSURE: 1671 19501.2 20.6847 15.2646 41.0972 19460.3 66.7075 34.8374 63.624 19578.7 GPRESSURE: 1671 -1727.02 -55.1878 -7.14536 -49.7111 -2027.38 1.96857 -35.5347 20.0869 -2213.21 ENERGY: 1671 169.5401 555.6715 1695.6900 17.8522 -256952.9588 25946.2575 56.8514 0.0000 0.0000 -228511.0959 0.0000 -228511.0959 -228511.0959 0.0000 19513.3827 -1989.2020 609237.9502 19513.3827 -1989.2020 LINE MINIMIZER BRACKET: DX 0.00117701 9.5638e-05 DU -21.1604 0.0880653 DUDX -35892.7 -106.582 2819.64 PRESSURE: 1672 19499.8 20.8167 15.3959 41.1441 19458.7 66.5452 35.1029 63.4566 19577.7 GPRESSURE: 1672 -1727.93 -55.2018 -6.99501 -49.5218 -2028.45 1.70828 -35.4576 19.8984 -2213.84 ENERGY: 1672 169.0902 555.2722 1695.6126 17.8581 -256950.5612 25944.7159 56.8453 0.0000 0.0000 -228511.1668 0.0000 -228511.1668 -228511.1668 0.0000 19512.0607 -1990.0747 609237.9502 19512.0607 -1990.0747 LINE MINIMIZER BRACKET: DX 0.00117701 9.5638e-06 DU -21.1604 0.0171635 DUDX -35892.7 -106.582 185.885 PRESSURE: 1673 19499.6 20.8351 15.4054 41.1538 19458.5 66.5253 35.1273 63.4351 19577.6 GPRESSURE: 1673 -1728.04 -55.1988 -6.98545 -49.498 -2028.57 1.67985 -35.45 19.8762 -2213.91 ENERGY: 1673 169.0495 555.2350 1695.6051 17.8590 -256950.3938 25944.5731 56.8447 0.0000 0.0000 -228511.2273 0.0000 -228511.2273 -228511.2273 0.0000 19511.9195 -1990.1716 609237.9502 19511.9195 -1990.1716 LINE MINIMIZER BRACKET: DX 9.5638e-07 8.60742e-06 DU -0.043334 0.0604976 DUDX -106.582 -77.4234 185.885 PRESSURE: 1674 19499.6 20.8335 15.4079 41.1533 19458.5 66.5232 35.129 63.4338 19577.6 GPRESSURE: 1674 -1728.02 -55.1979 -6.9813 -49.4991 -2028.55 1.68044 -35.4445 19.8757 -2213.91 ENERGY: 1674 169.0535 555.2387 1695.6059 17.8589 -256950.4047 25944.5835 56.8448 0.0000 0.0000 -228511.2194 0.0000 -228511.2194 -228511.2194 0.0000 19511.9345 -1990.1601 609237.9502 19511.9345 -1990.1601 LINE MINIMIZER BRACKET: DX 9.5638e-07 8.60742e-07 DU -0.043334 0.0078949 DUDX -106.582 -77.4234 -51.1667 PRESSURE: 1675 19499.6 20.835 15.4054 41.1539 19458.5 66.5255 35.1272 63.4351 19577.6 GPRESSURE: 1675 -1728.04 -55.1989 -6.98548 -49.4978 -2028.57 1.67995 -35.4501 19.8762 -2213.91 ENERGY: 1675 169.0495 555.2350 1695.6051 17.8590 -256950.3937 25944.5731 56.8447 0.0000 0.0000 -228511.2272 0.0000 -228511.2272 -228511.2272 0.0000 19511.9195 -1990.1716 609237.9502 19511.9195 -1990.1716 LINE MINIMIZER REDUCING GRADIENT FROM 32588.4 TO 32.5884 PRESSURE: 1676 19522.2 16.2634 17.9411 39.1627 19503.5 63.314 34.1027 60.2976 19598.3 GPRESSURE: 1676 -1718.33 -59.2842 -4.02635 -51.1293 -1997.39 -10.1665 -34.9109 15.6054 -2202.16 ENERGY: 1676 184.5467 566.1953 1696.3111 18.0067 -257013.0678 25980.8189 56.9446 0.0000 0.0000 -228510.2446 0.0000 -228510.2446 -228510.2446 0.0000 19541.3287 -1972.6294 609237.9502 19541.3287 -1972.6294 LINE MINIMIZER BRACKET: DX 0 0.00232643 DU 0 0.982675 DUDX -32588.4 -32588.4 33482.9 PRESSURE: 1677 19510.7 18.7187 16.6761 40.3105 19481 65.1913 34.6409 62.1395 19587.5 GPRESSURE: 1677 -1723.57 -57.1005 -5.58245 -50.2 -2013.3 -3.93294 -35.2001 18.007 -2208.66 ENERGY: 1677 168.7288 556.8760 1695.6513 17.3906 -256985.7572 25960.2981 56.8680 0.0000 0.0000 -228529.9444 0.0000 -228529.9444 -228529.9444 0.0000 19526.3974 -1981.8427 609237.9502 19526.3974 -1981.8427 LINE MINIMIZER BRACKET: DX 0.00114833 0.0011781 DU -18.7171 19.6998 DUDX -32588.4 -104.277 33482.9 PRESSURE: 1678 19511.9 18.4904 16.8022 40.2142 19483.3 65.023 34.5877 61.9732 19588.5 GPRESSURE: 1678 -1723.08 -57.305 -5.43301 -50.2794 -2011.73 -4.53627 -35.1769 17.7817 -2208.06 ENERGY: 1678 169.5743 557.4599 1695.6895 17.4020 -256988.9214 25962.1524 56.8733 0.0000 0.0000 -228529.7701 0.0000 -228529.7701 -228529.7701 0.0000 19527.8828 -1980.9571 609237.9502 19527.8828 -1980.9571 LINE MINIMIZER BRACKET: DX 0.00114833 0.00011781 DU -18.7171 0.174296 DUDX -32588.4 -104.277 3242.56 PRESSURE: 1679 19510.8 18.6904 16.6966 40.2955 19481.2 65.1762 34.6433 62.1252 19587.6 GPRESSURE: 1679 -1723.54 -57.1271 -5.56001 -50.2167 -2013.15 -3.99406 -35.1893 17.987 -2208.62 ENERGY: 1679 168.8060 556.9309 1695.6549 17.3912 -256986.1411 25960.4756 56.8685 0.0000 0.0000 -228530.0140 0.0000 -228530.0140 -228530.0140 0.0000 19526.5313 -1981.7696 609237.9502 19526.5313 -1981.7696 LINE MINIMIZER BRACKET: DX 1.1781e-05 0.000106029 DU -0.0696673 0.243963 DUDX -104.277 230.175 3242.56 PRESSURE: 1680 19510.8 18.6985 16.6893 40.3022 19481.2 65.1727 34.6376 62.119 19587.6 GPRESSURE: 1680 -1726.97 -55.9738 -3.86201 -50.9918 -2014.17 -9.15162 -31.737 10.246 -2214.15 TIMING: 1680 CPU: 5.45985, 0.00312947/step Wall: 5.45985, 0.00312947/step, 0.000278175 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 168.7982 556.9254 1695.6545 17.3911 -256986.0608 25960.4668 56.8685 0.0000 0.0000 -228529.9564 0.0000 -228529.9564 -228529.9564 0.0000 19526.5293 -1985.0973 609237.9502 19526.5293 -1985.0973 LINE MINIMIZER BRACKET: DX 1.1781e-06 0.000106029 DU -0.0576583 0.243963 DUDX 196.754 230.175 3242.56 PRESSURE: 1681 19510.8 18.6896 16.6966 40.2951 19481.2 65.1769 34.6427 62.1236 19587.6 GPRESSURE: 1681 -1726.99 -55.9835 -3.85393 -51.0021 -2014.16 -9.15399 -31.7296 10.2498 -2214.16 ENERGY: 1681 168.8060 556.9309 1695.6549 17.3912 -256986.1444 25960.4756 56.8685 0.0000 0.0000 -228530.0173 0.0000 -228530.0173 -228530.0173 0.0000 19526.5313 -1985.1019 609237.9502 19526.5313 -1985.1019 LINE MINIMIZER REDUCING GRADIENT FROM 34541.4 TO 34.5414 PRESSURE: 1682 19549.9 6.69701 13.2013 30.8187 19491.5 59.2378 27.5514 56.5926 19588.4 GPRESSURE: 1682 -1686.03 -72.7118 -4.21639 -66.7798 -2015.48 -23.7249 -41.5449 -1.0231 -2216.77 ENERGY: 1682 180.8974 561.5198 1696.2772 19.4364 -257049.0449 25994.3344 56.9814 0.0000 0.0000 -228539.5984 0.0000 -228539.5984 -228539.5984 0.0000 19543.2797 -1972.7619 609237.9502 19543.2797 -1972.7619 PRESSURE: 1683 19591.4 -6.83435 8.43765 19.8068 19504.4 52.9941 19.189 50.755 19592.9 GPRESSURE: 1683 -1639.18 -91.3769 -5.47477 -84.1713 -2010.45 -38.751 -51.9442 -12.552 -2212.47 ENERGY: 1683 236.1225 591.3384 1699.8027 26.9006 -257075.9387 26046.7125 57.2773 0.0000 0.0000 -228417.7847 0.0000 -228417.7847 -228417.7847 0.0000 19562.8904 -1954.0364 609237.9502 19562.8904 -1954.0364 LINE MINIMIZER BRACKET: DX 0.00215628 0.00215628 DU -9.58101 121.814 DUDX -34541.4 25798.8 87373.6 PRESSURE: 1684 19533 11.9955 14.8225 35.0445 19486.8 61.8114 30.7053 58.9926 19587.7 GPRESSURE: 1684 -1704.16 -65.3517 -3.99749 -59.8466 -2015.59 -17.4309 -37.3222 3.81318 -2216.44 ENERGY: 1684 170.4680 556.4659 1695.6510 17.9010 -257026.5565 25977.7538 56.9108 0.0000 0.0000 -228551.4059 0.0000 -228551.4059 -228551.4059 0.0000 19535.8488 -1978.7316 609237.9502 19535.8488 -1978.7316 LINE MINIMIZER BRACKET: DX 0.00123654 0.000919735 DU -21.3886 11.8075 DUDX -34541.4 -108.283 25798.8 PRESSURE: 1685 19534.7 11.4771 14.6674 34.6342 19487.3 61.564 30.3968 58.7644 19587.7 GPRESSURE: 1685 -1702.39 -66.0726 -4.01965 -60.5282 -2015.65 -18.0522 -37.7441 3.3416 -2216.54 ENERGY: 1685 171.1578 556.7631 1695.6892 18.0101 -257029.1338 25979.2595 56.9164 0.0000 0.0000 -228551.3376 0.0000 -228551.3376 -228551.3376 0.0000 19536.5606 -1978.1938 609237.9502 19536.5606 -1978.1938 LINE MINIMIZER BRACKET: DX 0.00123654 9.19735e-05 DU -21.3886 0.068266 DUDX -34541.4 -108.283 2469.73 PRESSURE: 1686 19533.2 11.9438 14.8049 35.003 19486.9 61.787 30.6725 58.97 19587.7 GPRESSURE: 1686 -1703.97 -65.4235 -4.00417 -59.9176 -2015.6 -17.4942 -37.3689 3.76854 -2216.45 ENERGY: 1686 170.5335 556.4935 1695.6545 17.9115 -257026.8099 25977.9062 56.9114 0.0000 0.0000 -228551.3993 0.0000 -228551.3993 -228551.3993 0.0000 19535.9255 -1978.6722 609237.9502 19535.9255 -1978.6722 LINE MINIMIZER BRACKET: DX 0.00123654 9.19735e-06 DU -21.3886 0.00658381 DUDX -34541.4 -108.283 149.348 PRESSURE: 1687 19533 11.9951 14.8292 35.0454 19486.8 61.807 30.7114 58.9894 19587.7 GPRESSURE: 1687 -1704.14 -65.3513 -3.98934 -59.8507 -2015.6 -17.4403 -37.3176 3.80861 -2216.44 ENERGY: 1687 170.4745 556.4686 1695.6513 17.9021 -257026.5822 25977.7668 56.9109 0.0000 0.0000 -228551.4079 0.0000 -228551.4079 -228551.4079 0.0000 19535.8552 -1978.7266 609237.9502 19535.8552 -1978.7266 LINE MINIMIZER BRACKET: DX 9.19735e-07 8.27761e-06 DU -0.00199111 0.00857492 DUDX -108.283 -82.2522 149.348 PRESSURE: 1688 19533 11.9892 14.8224 35.0411 19486.8 61.8088 30.703 58.9901 19587.7 GPRESSURE: 1688 -1704.11 -65.3604 -3.99742 -59.8579 -2015.61 -17.4417 -37.3289 3.80756 -2216.44 ENERGY: 1688 170.4804 556.4711 1695.6516 17.9030 -257026.5880 25977.7791 56.9109 0.0000 0.0000 -228551.3918 0.0000 -228551.3918 -228551.3918 0.0000 19535.8636 -1978.7204 609237.9502 19535.8636 -1978.7204 LINE MINIMIZER BRACKET: DX 9.19735e-07 8.27761e-07 DU -0.00199111 0.0160984 DUDX -108.283 -82.2522 -59.2924 PRESSURE: 1689 19533 11.9951 14.8293 35.0452 19486.8 61.8071 30.7114 58.9895 19587.7 GPRESSURE: 1689 -1704.14 -65.3514 -3.98927 -59.8509 -2015.6 -17.4402 -37.3176 3.80863 -2216.44 ENERGY: 1689 170.4745 556.4686 1695.6513 17.9021 -257026.5820 25977.7668 56.9109 0.0000 0.0000 -228551.4078 0.0000 -228551.4078 -228551.4078 0.0000 19535.8552 -1978.7267 609237.9502 19535.8552 -1978.7267 LINE MINIMIZER REDUCING GRADIENT FROM 34454.9 TO 34.4549 PRESSURE: 1690 19526.2 11.5482 27.1288 36.8924 19501.1 69.1378 39.2106 66.8394 19602 GPRESSURE: 1690 -1715.35 -62.6271 13.8436 -58.533 -2001.94 -12.5174 -26.3334 10.6753 -2193.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 184.1122 563.6179 1696.1904 19.3744 -257088.9849 26012.3448 56.9669 0.0000 0.0000 -228556.3784 0.0000 -228556.3784 -228556.3784 0.0000 19543.0851 -1970.3583 609237.9502 19543.0851 -1970.3583 PRESSURE: 1691 19521.5 10.1885 38.4289 37.8278 19518.5 76.9213 46.7112 75.1429 19618.8 GPRESSURE: 1691 -1721.16 -60.3418 30.5729 -57.6523 -1982.51 -7.68554 -16.276 17.4452 -2166.6 ENERGY: 1691 249.1513 599.9344 1698.7338 23.1432 -257116.0679 26065.1827 57.1923 0.0000 0.0000 -228422.7301 0.0000 -228422.7301 -228422.7301 0.0000 19552.9291 -1956.7577 609237.9502 19552.9291 -1956.7577 LINE MINIMIZER BRACKET: DX 0.00213395 0.00213395 DU -4.97065 133.648 DUDX -34454.9 30003.2 95673.6 PRESSURE: 1692 19529.2 11.8755 21.5326 36.1568 19494.1 65.6903 35.3772 63.1507 19595.2 GPRESSURE: 1692 -1710.7 -63.8386 5.64634 -59.0919 -2008.9 -14.7757 -31.3427 7.50365 -2204.79 ENERGY: 1692 171.4000 556.6361 1695.6880 18.4021 -257064.3217 25994.1638 56.9198 0.0000 0.0000 -228571.1117 0.0000 -228571.1117 -228571.1117 0.0000 19539.4986 -1974.7948 609237.9502 19539.4986 -1974.7948 LINE MINIMIZER BRACKET: DX 0.00114384 0.000990107 DU -19.704 14.7333 DUDX -34454.9 -95.1996 30003.2 PRESSURE: 1693 19528.8 11.8557 22.1059 36.2415 19494.8 66.0275 35.7741 63.5121 19595.8 GPRESSURE: 1693 -1711.24 -63.7109 6.47838 -59.0307 -2008.26 -14.5506 -30.8285 7.81701 -2203.74 ENERGY: 1693 172.1730 557.0472 1695.7184 18.4769 -257067.2144 25995.8101 56.9229 0.0000 0.0000 -228571.0659 0.0000 -228571.0659 -228571.0659 0.0000 19539.8158 -1974.4165 609237.9502 19539.8158 -1974.4165 LINE MINIMIZER BRACKET: DX 0.00114384 9.90107e-05 DU -19.704 0.0458542 DUDX -34454.9 -95.1996 2898.58 PRESSURE: 1694 19529.1 11.8779 21.5947 36.1679 19494.2 65.7241 35.4219 63.1869 19595.2 GPRESSURE: 1694 -1710.78 -63.8207 5.73751 -59.0811 -2008.86 -14.7536 -31.2859 7.53521 -2204.7 ENERGY: 1694 171.4723 556.6744 1695.6909 18.4094 -257064.6885 25994.3167 56.9201 0.0000 0.0000 -228571.2047 0.0000 -228571.2047 -228571.2047 0.0000 19539.5083 -1974.7786 609237.9502 19539.5083 -1974.7786 LINE MINIMIZER BRACKET: DX 9.90107e-06 8.91096e-05 DU -0.0929864 0.138841 DUDX -95.1996 203.855 2898.58 PRESSURE: 1695 19529.1 11.8756 21.5898 36.165 19494.2 65.7212 35.4196 63.1842 19595.2 GPRESSURE: 1695 -1710.76 -63.8254 5.72754 -59.0856 -2008.85 -14.7581 -31.2912 7.53026 -2204.7 ENERGY: 1695 171.4650 556.6705 1695.6906 18.4087 -257064.6192 25994.3046 56.9201 0.0000 0.0000 -228571.1597 0.0000 -228571.1597 -228571.1597 0.0000 19539.5149 -1974.7725 609237.9502 19539.5149 -1974.7725 LINE MINIMIZER BRACKET: DX 9.90107e-07 8.91096e-05 DU -0.0449603 0.138841 DUDX 174.111 203.855 2898.58 PRESSURE: 1696 19529.1 11.8779 21.5947 36.168 19494.2 65.7239 35.4219 63.1868 19595.2 GPRESSURE: 1696 -1710.78 -63.8207 5.73757 -59.081 -2008.86 -14.7538 -31.2859 7.53514 -2204.7 ENERGY: 1696 171.4723 556.6744 1695.6909 18.4094 -257064.6884 25994.3167 56.9201 0.0000 0.0000 -228571.2047 0.0000 -228571.2047 -228571.2047 0.0000 19539.5083 -1974.7785 609237.9502 19539.5083 -1974.7785 LINE MINIMIZER REDUCING GRADIENT FROM 32433.8 TO 32.4338 PRESSURE: 1697 19542.6 2.503 15.8982 29.1217 19494.2 63.1743 25.8331 61.1945 19614.7 GPRESSURE: 1697 -1706.9 -70.1193 -2.14727 -64.2942 -2008.33 -22.2798 -43.7414 6.18994 -2183.66 ENERGY: 1697 178.7831 560.7257 1696.6594 18.8142 -257120.8436 26029.5542 56.8724 0.0000 0.0000 -228579.4344 0.0000 -228579.4344 -228579.4344 0.0000 19550.4977 -1966.2957 609237.9502 19550.4977 -1966.2957 PRESSURE: 1698 19558.8 -6.09087 8.77487 22.8563 19497.1 61.2203 14.8137 59.7977 19638.5 GPRESSURE: 1698 -1697.11 -75.6518 -11.2191 -68.7401 -2002.48 -29.315 -57.225 5.43149 -2155.35 ENERGY: 1698 228.8422 590.5511 1699.2905 23.6233 -257142.3129 26083.5310 57.0113 0.0000 0.0000 -228459.4634 0.0000 -228459.4634 -228459.4634 0.0000 19564.8015 -1951.6460 609237.9502 19564.8015 -1951.6460 LINE MINIMIZER BRACKET: DX 0.00221079 0.00221079 DU -8.2298 119.971 DUDX -32433.8 25155.5 83869.4 PRESSURE: 1699 19536.5 6.47446 18.5498 32.0791 19493.9 64.2306 30.1797 62.0082 19605.7 GPRESSURE: 1699 -1709.21 -67.4959 1.40343 -62.1775 -2009.15 -19.0196 -38.2006 6.70986 -2193.66 ENERGY: 1699 170.3782 555.7361 1696.0236 18.0670 -257100.6109 26012.0441 56.8703 0.0000 0.0000 -228591.4916 0.0000 -228591.4916 -228591.4916 0.0000 19545.3792 -1970.6731 609237.9502 19545.3792 -1970.6731 LINE MINIMIZER BRACKET: DX 0.00124789 0.000962904 DU -20.2869 12.0571 DUDX -32433.8 -92.1739 25155.5 PRESSURE: 1700 19537.1 6.08386 18.2815 31.7895 19493.9 64.1179 29.7424 61.9189 19606.6 GPRESSURE: 1700 -1704.74 -64.5572 -0.426618 -63.2538 -2011.38 -14.6914 -37.6371 10.8892 -2191.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 170.8552 556.0092 1696.0724 18.1030 -257102.9640 26013.6412 56.8689 0.0000 0.0000 -228591.4141 0.0000 -228591.4141 -228591.4141 0.0000 19545.8598 -1969.3547 609237.9502 19545.8598 -1969.3547 LINE MINIMIZER BRACKET: DX 0.00124789 9.62904e-05 DU -20.2869 0.0775057 DUDX -32433.8 -92.1739 2419.54 PRESSURE: 1701 19536.5 6.44351 18.5247 32.0571 19493.9 64.2172 30.1382 61.9968 19605.8 GPRESSURE: 1701 -1704.9 -64.3215 -0.0998843 -63.0641 -2011.42 -14.4007 -37.1287 10.9401 -2192.79 ENERGY: 1701 170.4223 555.7612 1696.0283 18.0702 -257100.8542 26012.1964 56.8701 0.0000 0.0000 -228591.5056 0.0000 -228591.5056 -228591.5056 0.0000 19545.4223 -1969.7015 609237.9502 19545.4223 -1969.7015 LINE MINIMIZER BRACKET: DX 9.62904e-06 8.66614e-05 DU -0.0140149 0.0915206 DUDX -92.1739 158.982 2419.54 PRESSURE: 1702 19536.5 6.44422 18.534 32.0577 19493.9 64.2174 30.1495 61.9982 19605.8 GPRESSURE: 1702 -1704.9 -64.324 -0.0902009 -63.0641 -2011.41 -14.3977 -37.1179 10.9423 -2192.8 ENERGY: 1702 170.4179 555.7587 1696.0279 18.0699 -257100.8292 26012.1820 56.8701 0.0000 0.0000 -228591.5028 0.0000 -228591.5028 -228591.5028 0.0000 19545.4198 -1969.7031 609237.9502 19545.4198 -1969.7031 LINE MINIMIZER BRACKET: DX 9.62904e-07 8.66614e-05 DU -0.00275374 0.0915206 DUDX 133.732 158.982 2419.54 PRESSURE: 1703 19536.5 6.44355 18.5247 32.0572 19493.9 64.2172 30.1383 61.9967 19605.8 GPRESSURE: 1703 -1704.9 -64.3215 -0.0998105 -63.064 -2011.42 -14.4007 -37.1286 10.94 -2192.79 ENERGY: 1703 170.4223 555.7612 1696.0283 18.0702 -257100.8542 26012.1964 56.8701 0.0000 0.0000 -228591.5056 0.0000 -228591.5056 -228591.5056 0.0000 19545.4221 -1969.7017 609237.9502 19545.4221 -1969.7017 LINE MINIMIZER REDUCING GRADIENT FROM 33383.9 TO 33.3839 PRESSURE: 1704 19574.4 -0.505155 26.0238 27.6797 19512.3 58.985 33.7742 57.7167 19616.2 GPRESSURE: 1704 -1669.51 -73.7195 6.73074 -64.6436 -1996.26 -22.1305 -32.0232 7.30348 -2198.76 ENERGY: 1704 183.4568 561.1474 1697.0673 19.7716 -257158.2079 26049.5368 56.9490 0.0000 0.0000 -228590.2791 0.0000 -228590.2791 -228590.2791 0.0000 19567.6441 -1954.8441 609237.9502 19567.6441 -1954.8441 LINE MINIMIZER BRACKET: DX 0 0.00215778 DU 0 1.2265 DUDX -33383.9 -33383.9 34701.3 PRESSURE: 1705 19555 2.98957 22.2974 29.8671 19502.7 61.5759 32.0118 59.8242 19610.6 GPRESSURE: 1705 -1687.95 -68.9369 3.32574 -63.8845 -2004.51 -18.2743 -34.5785 9.10155 -2196.36 ENERGY: 1705 169.4076 555.0883 1696.2673 18.3153 -257133.4385 26028.2147 56.8851 0.0000 0.0000 -228609.2602 0.0000 -228609.2602 -228609.2602 0.0000 19556.1197 -1962.9405 609237.9502 19556.1197 -1962.9405 LINE MINIMIZER BRACKET: DX 0.00106083 0.00109695 DU -17.7546 18.9811 DUDX -33383.9 -48.6799 34701.3 PRESSURE: 1706 19556.9 2.636 22.6835 29.6436 19503.7 61.3254 32.2012 59.6217 19611.2 GPRESSURE: 1706 -1686.17 -69.4117 3.67905 -63.966 -2003.73 -18.6493 -34.3087 8.93492 -2196.66 ENERGY: 1706 170.1215 555.3853 1696.3220 18.4067 -257136.3251 26030.1252 56.8892 0.0000 0.0000 -228609.0751 0.0000 -228609.0751 -228609.0751 0.0000 19557.2469 -1962.1862 609237.9502 19557.2469 -1962.1862 LINE MINIMIZER BRACKET: DX 0.00106083 0.000109695 DU -17.7546 0.185028 DUDX -33383.9 -48.6799 3412.71 PRESSURE: 1707 19555.2 2.95503 22.3455 29.8457 19502.8 61.5569 32.0397 59.8092 19610.7 GPRESSURE: 1707 -1687.77 -68.984 3.36964 -63.8899 -2004.45 -18.3052 -34.5388 9.09356 -2196.39 ENERGY: 1707 169.4721 555.1149 1696.2725 18.3239 -257133.7418 26028.4020 56.8855 0.0000 0.0000 -228609.2709 0.0000 -228609.2709 -228609.2709 0.0000 19556.2252 -1962.8721 609237.9502 19556.2252 -1962.8721 LINE MINIMIZER BRACKET: DX 1.09695e-05 9.87256e-05 DU -0.0107106 0.195738 DUDX -48.6799 297.392 3412.71 PRESSURE: 1708 19555.2 2.95619 22.3283 29.8464 19502.8 61.5583 32.0254 59.8082 19610.7 GPRESSURE: 1708 -1687.79 -68.9779 3.35555 -63.889 -2004.46 -18.3024 -34.556 9.09152 -2196.4 ENERGY: 1708 169.4645 555.1118 1696.2719 18.3229 -257133.7031 26028.3770 56.8854 0.0000 0.0000 -228609.2696 0.0000 -228609.2696 -228609.2696 0.0000 19556.2097 -1962.8834 609237.9502 19556.2097 -1962.8834 LINE MINIMIZER BRACKET: DX 1.28053e-06 9.87256e-05 DU -0.00124045 0.195738 DUDX 256.775 297.392 3412.71 PRESSURE: 1709 19555.2 2.95482 22.3455 29.8457 19502.8 61.5567 32.0397 59.8091 19610.7 GPRESSURE: 1709 -1687.77 -68.9842 3.36969 -63.8899 -2004.45 -18.3054 -34.5389 9.09353 -2196.39 ENERGY: 1709 169.4721 555.1149 1696.2725 18.3239 -257133.7419 26028.4020 56.8855 0.0000 0.0000 -228609.2710 0.0000 -228609.2710 -228609.2710 0.0000 19556.2252 -1962.8721 609237.9502 19556.2252 -1962.8721 LINE MINIMIZER REDUCING GRADIENT FROM 31999.8 TO 31.9998 PRESSURE: 1710 19563.4 8.02405 21.7479 37.5581 19536.7 61.8134 27.9023 61.3885 19613.7 GPRESSURE: 1710 -1688.58 -61.8015 1.86 -53.6844 -1977.65 -16.1395 -31.2683 15.5932 -2212.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 178.5607 562.6684 1695.6417 19.3170 -257197.7608 26065.6920 57.0278 0.0000 0.0000 -228618.8531 0.0000 -228618.8531 -228618.8531 0.0000 19571.3011 -1959.7366 609237.9502 19571.3011 -1959.7366 PRESSURE: 1711 19576.1 12.5836 20.0248 44.7601 19573.3 61.8535 22.6389 62.7519 19622.4 GPRESSURE: 1711 -1682.66 -55.0447 -0.767173 -43.4763 -1945.6 -14.4667 -29.1167 21.5227 -2220.11 ENERGY: 1711 226.8979 594.8505 1697.2510 23.2654 -257226.6934 26122.6422 57.3359 0.0000 0.0000 -228504.4504 0.0000 -228504.4504 -228504.4504 0.0000 19590.5664 -1949.4546 609237.9502 19590.5664 -1949.4546 LINE MINIMIZER BRACKET: DX 0.00220937 0.00220937 DU -9.58206 114.403 DUDX -31999.8 23429 79927.5 PRESSURE: 1712 19559.5 5.94325 22.1156 34.3625 19522.1 61.7292 29.7637 60.7467 19611.8 GPRESSURE: 1712 -1688.94 -64.7735 2.61851 -57.9983 -1989.51 -16.9958 -32.5536 12.9052 -2207.04 ENERGY: 1712 169.9164 556.4677 1695.6429 18.5487 -257174.9540 26047.6995 56.9476 0.0000 0.0000 -228629.7311 0.0000 -228629.7311 -228629.7311 0.0000 19564.5017 -1961.8286 609237.9502 19564.5017 -1961.8286 LINE MINIMIZER BRACKET: DX 0.00127723 0.000932133 DU -20.4601 10.878 DUDX -31999.8 -95.936 23429 PRESSURE: 1713 19559.9 6.16526 22.0962 34.6953 19523.6 61.7423 29.5954 60.8143 19612 GPRESSURE: 1713 -1688.96 -64.4604 2.56263 -57.558 -1988.35 -16.9026 -32.4092 13.1799 -2207.71 ENERGY: 1713 170.4654 556.8891 1695.6251 18.6023 -257177.5225 26049.3488 56.9543 0.0000 0.0000 -228629.6375 0.0000 -228629.6375 -228629.6375 0.0000 19565.1491 -1961.6745 609237.9502 19565.1491 -1961.6745 LINE MINIMIZER BRACKET: DX 0.00127723 9.32133e-05 DU -20.4601 0.0936607 DUDX -31999.8 -95.936 2246.08 PRESSURE: 1714 19559.6 5.97268 22.1181 34.4023 19522.3 61.7292 29.7511 60.7521 19611.8 GPRESSURE: 1714 -1688.96 -64.7358 2.6153 -57.9439 -1989.4 -16.9869 -32.533 12.9337 -2207.13 ENERGY: 1714 169.9682 556.5079 1695.6410 18.5539 -257175.2724 26047.8585 56.9482 0.0000 0.0000 -228629.7948 0.0000 -228629.7948 -228629.7948 0.0000 19564.5511 -1961.8279 609237.9502 19564.5511 -1961.8279 LINE MINIMIZER BRACKET: DX 9.32133e-06 8.3892e-05 DU -0.0636926 0.157353 DUDX -95.936 138.225 2246.08 PRESSURE: 1715 19559.6 5.97368 22.1184 34.4013 19522.3 61.7278 29.7537 60.7491 19611.8 GPRESSURE: 1715 -1688.95 -64.7361 2.6174 -57.9469 -1989.41 -16.9873 -32.5337 12.9284 -2207.13 ENERGY: 1715 169.9630 556.5038 1695.6411 18.5533 -257175.2510 26047.8416 56.9482 0.0000 0.0000 -228629.8000 0.0000 -228629.8000 -228629.8000 0.0000 19564.5445 -1961.8298 609237.9502 19564.5445 -1961.8298 LINE MINIMIZER BRACKET: DX 8.3892e-06 9.32133e-07 DU -0.0688635 0.00517088 DUDX -95.936 114.857 138.225 PRESSURE: 1716 19559.6 5.96904 22.121 34.3969 19522.3 61.7224 29.7568 60.7434 19611.8 GPRESSURE: 1716 -1688.94 -64.739 2.62304 -57.9531 -1989.4 -16.9968 -32.5327 12.9206 -2207.11 ENERGY: 1716 169.9583 556.5002 1695.6413 18.5529 -257175.1683 26047.8303 56.9481 0.0000 0.0000 -228629.7371 0.0000 -228629.7371 -228629.7371 0.0000 19564.5512 -1961.8184 609237.9502 19564.5512 -1961.8184 LINE MINIMIZER BRACKET: DX 8.3892e-07 9.32133e-07 DU -0.062879 0.00517088 DUDX 93.7033 114.857 138.225 PRESSURE: 1717 19559.6 5.97349 22.1184 34.4013 19522.3 61.7274 29.7537 60.749 19611.8 GPRESSURE: 1717 -1688.95 -64.7363 2.61745 -57.947 -1989.41 -16.9876 -32.5337 12.9283 -2207.13 ENERGY: 1717 169.9630 556.5038 1695.6411 18.5533 -257175.2509 26047.8416 56.9482 0.0000 0.0000 -228629.7999 0.0000 -228629.7999 -228629.7999 0.0000 19564.5443 -1961.8300 609237.9502 19564.5443 -1961.8300 LINE MINIMIZER REDUCING GRADIENT FROM 33323.2 TO 33.3232 PRESSURE: 1718 19583.3 -0.614137 20.5018 30.2863 19551.8 64.6753 25.1236 65.1885 19634.6 GPRESSURE: 1718 -1669.65 -71.5308 -2.19057 -66.5792 -1967.75 -15.7526 -32.3985 18.3658 -2190.67 ENERGY: 1718 180.0262 558.9277 1694.9642 18.7003 -257230.7318 26083.1059 56.9223 0.0000 0.0000 -228638.0852 0.0000 -228638.0852 -228638.0852 0.0000 19589.9162 -1942.6913 609237.9502 19589.9162 -1942.6913 PRESSURE: 1719 19611.6 -8.27994 17.8736 25.0914 19583.7 68.0528 19.4851 70.0559 19661.5 GPRESSURE: 1719 -1642.63 -79.1012 -8.03994 -75.7846 -1941.18 -14.1163 -33.2123 23.8069 -2166.79 ENERGY: 1719 231.3422 585.0759 1696.4310 22.2585 -257252.4044 26136.9923 57.0682 0.0000 0.0000 -228523.2363 0.0000 -228523.2363 -228523.2363 0.0000 19618.9194 -1916.8659 609237.9502 19618.9194 -1916.8659 LINE MINIMIZER BRACKET: DX 0.00207286 0.00207286 DU -8.28531 114.849 DUDX -33323.2 25410.2 85399.7 PRESSURE: 1720 19572.6 2.34983 21.2728 32.182 19538.8 63.3395 27.1966 63.208 19624.3 GPRESSURE: 1720 -1669.96 -65.453 1.36666 -62.4684 -1972.89 -19.1705 -27.0205 12.9405 -2196.78 TIMING: 1720 CPU: 5.58553, 0.00314178/step Wall: 5.58553, 0.00314178/step, 0.000244361 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 170.6050 554.9734 1694.9941 18.2216 -257210.8508 26065.7077 56.9124 0.0000 0.0000 -228649.4365 0.0000 -228649.4365 -228649.4365 0.0000 19578.5718 -1946.5412 609237.9502 19578.5718 -1946.5412 LINE MINIMIZER BRACKET: DX 0.0011773 0.00089556 DU -19.6366 11.3513 DUDX -33323.2 -135.778 25410.2 PRESSURE: 1721 19573.7 2.07277 21.205 32.0097 19540.1 63.4668 26.9998 63.4013 19625.3 GPRESSURE: 1721 -1669.08 -65.7367 1.16068 -62.8367 -1971.94 -19.1132 -27.0151 13.1749 -2196.05 ENERGY: 1721 171.1999 555.1687 1694.9731 18.2409 -257213.1030 26067.3003 56.9120 0.0000 0.0000 -228649.3080 0.0000 -228649.3080 -228649.3080 0.0000 19579.6868 -1945.6891 609237.9502 19579.6868 -1945.6891 LINE MINIMIZER BRACKET: DX 0.0011773 8.9556e-05 DU -19.6366 0.128464 DUDX -33323.2 -135.778 2406.26 PRESSURE: 1722 19572.7 2.32328 21.2681 32.1654 19539 63.3529 27.1795 63.2286 19624.4 GPRESSURE: 1722 -1669.86 -65.4782 1.34511 -62.5068 -1972.78 -19.1618 -27.0141 12.9627 -2196.7 ENERGY: 1722 170.6611 554.9909 1694.9918 18.2233 -257211.0239 26065.8704 56.9124 0.0000 0.0000 -228649.3740 0.0000 -228649.3740 -228649.3740 0.0000 19578.6945 -1946.4447 609237.9502 19578.6945 -1946.4447 LINE MINIMIZER BRACKET: DX 0.0011773 8.9556e-06 DU -19.6366 0.0625373 DUDX -33323.2 -135.778 118.339 PRESSURE: 1723 19572.6 2.34862 21.2744 32.1804 19538.8 63.3519 27.197 63.2204 19624.3 GPRESSURE: 1723 -1669.95 -65.4515 1.36421 -62.474 -1972.88 -19.1552 -27.0167 12.9532 -2196.78 ENERGY: 1723 170.6106 554.9751 1694.9939 18.2218 -257210.8828 26065.7195 56.9124 0.0000 0.0000 -228649.4495 0.0000 -228649.4495 -228649.4495 0.0000 19578.5778 -1946.5371 609237.9502 19578.5778 -1946.5371 LINE MINIMIZER BRACKET: DX 8.9556e-07 8.06004e-06 DU -0.0129637 0.075501 DUDX -135.778 -110.075 118.339 PRESSURE: 1724 19572.6 2.34701 21.2728 32.1811 19538.9 63.3503 27.1948 63.2189 19624.3 GPRESSURE: 1724 -1669.95 -65.4526 1.36379 -62.4738 -1972.87 -19.1601 -27.0158 12.951 -2196.77 ENERGY: 1724 170.6156 554.9767 1694.9937 18.2219 -257210.9124 26065.7361 56.9124 0.0000 0.0000 -228649.4560 0.0000 -228649.4560 -228649.4560 0.0000 19578.5882 -1946.5303 609237.9502 19578.5882 -1946.5303 LINE MINIMIZER BRACKET: DX 8.06004e-07 7.25403e-06 DU -0.00649407 0.0819951 DUDX -110.075 -87.4664 118.339 PRESSURE: 1725 19572.6 2.35011 21.2716 32.1864 19538.9 63.3483 27.1923 63.2207 19624.3 GPRESSURE: 1725 -1669.93 -65.45 1.36029 -62.4682 -1972.87 -19.1601 -27.017 12.9519 -2196.75 ENERGY: 1725 170.6201 554.9781 1694.9935 18.2221 -257210.9120 26065.7521 56.9124 0.0000 0.0000 -228649.4336 0.0000 -228649.4336 -228649.4336 0.0000 19578.6037 -1946.5169 609237.9502 19578.6037 -1946.5169 LINE MINIMIZER BRACKET: DX 8.06004e-07 7.25403e-07 DU -0.00649407 0.0223333 DUDX -110.075 -87.4664 -66.982 PRESSURE: 1726 19572.6 2.34706 21.2726 32.181 19538.9 63.3501 27.1949 63.2191 19624.3 GPRESSURE: 1726 -1669.95 -65.4525 1.36367 -62.4739 -1972.87 -19.1604 -27.0158 12.9513 -2196.77 ENERGY: 1726 170.6156 554.9767 1694.9937 18.2219 -257210.9123 26065.7361 56.9124 0.0000 0.0000 -228649.4559 0.0000 -228649.4559 -228649.4559 0.0000 19578.5884 -1946.5301 609237.9502 19578.5884 -1946.5301 LINE MINIMIZER REDUCING GRADIENT FROM 33155.3 TO 33.1553 PRESSURE: 1727 19579.2 -3.82861 23.2471 28.4173 19566.6 63.7675 26.3402 65.0352 19655.8 GPRESSURE: 1727 -1655.89 -79.0486 0.479058 -70.8399 -1950.79 -27.3305 -25.0297 8.58828 -2168.33 ENERGY: 1727 179.9531 563.0768 1694.5196 18.7373 -257263.8652 26099.8066 56.8396 0.0000 0.0000 -228650.9321 0.0000 -228650.9321 -228650.9321 0.0000 19600.5637 -1925.0027 609237.9502 19600.5637 -1925.0027 PRESSURE: 1728 19589.5 -11.0398 23.4907 23.621 19595.3 63.6154 23.7537 66.2801 19689.3 GPRESSURE: 1728 -1635.5 -93.6587 -2.05802 -79.8585 -1925.47 -35.7138 -24.4924 3.58078 -2136.04 ENERGY: 1728 238.2759 600.3249 1696.0210 22.8803 -257284.1009 26151.5600 56.9456 0.0000 0.0000 -228518.0932 0.0000 -228518.0932 -228518.0932 0.0000 19624.7010 -1899.0042 609237.9502 19624.7010 -1899.0042 LINE MINIMIZER BRACKET: DX 0.00204687 0.00204687 DU -1.4762 132.839 DUDX -33155.3 31910.2 98514.1 PRESSURE: 1729 19575.6 -0.66324 22.4671 30.4036 19553 63.625 26.9431 64.2078 19640.2 GPRESSURE: 1729 -1663.48 -72.2088 1.09221 -66.6246 -1961.98 -23.2946 -25.8654 10.7903 -2182.69 ENERGY: 1729 169.2984 555.4313 1694.4997 18.0489 -257242.0435 26081.0659 56.8528 0.0000 0.0000 -228666.8466 0.0000 -228666.8466 -228666.8466 0.0000 19589.6036 -1936.0469 609237.9502 19589.6036 -1936.0469 LINE MINIMIZER BRACKET: DX 0.00104605 0.00100082 DU -17.3907 15.9145 DUDX -33155.3 -128.596 31910.2 PRESSURE: 1730 19576 -0.973854 22.5634 30.2114 19554.3 63.6523 26.9006 64.3036 19641.8 GPRESSURE: 1730 -1662.79 -72.8867 1.04983 -67.0419 -1960.88 -23.6846 -25.7681 10.5846 -2181.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 169.8383 555.8773 1694.4801 18.0795 -257244.5758 26082.7580 56.8496 0.0000 0.0000 -228666.6930 0.0000 -228666.6930 -228666.6930 0.0000 19590.6851 -1934.9833 609237.9502 19590.6851 -1934.9833 LINE MINIMIZER BRACKET: DX 0.00104605 0.000100082 DU -17.3907 0.153649 DUDX -33155.3 -128.596 3055.01 PRESSURE: 1731 19575.6 -0.703134 22.4745 30.3762 19553.1 63.6259 26.9346 64.2159 19640.4 GPRESSURE: 1731 -1663.43 -72.2886 1.08322 -66.6756 -1961.87 -23.3325 -25.8624 10.7702 -2182.55 ENERGY: 1731 169.3471 555.4728 1694.4975 18.0515 -257242.3482 26081.2303 56.8525 0.0000 0.0000 -228666.8965 0.0000 -228666.8965 -228666.8965 0.0000 19589.7032 -1935.9492 609237.9502 19589.7032 -1935.9492 LINE MINIMIZER BRACKET: DX 1.00082e-05 9.00734e-05 DU -0.0499429 0.203591 DUDX -128.596 189.628 3055.01 PRESSURE: 1732 19575.7 -0.696561 22.4762 30.3806 19553.1 63.628 26.9393 64.2175 19640.3 GPRESSURE: 1732 -1663.43 -72.2763 1.09031 -66.672 -1961.87 -23.326 -25.8579 10.7757 -2182.56 ENERGY: 1732 169.3422 555.4686 1694.4977 18.0513 -257242.3029 26081.2200 56.8525 0.0000 0.0000 -228666.8707 0.0000 -228666.8707 -228666.8707 0.0000 19589.6990 -1935.9530 609237.9502 19589.6990 -1935.9530 LINE MINIMIZER BRACKET: DX 1.00082e-06 9.00734e-05 DU -0.0258773 0.203591 DUDX 157.604 189.628 3055.01 PRESSURE: 1733 19575.6 -0.703185 22.4744 30.3763 19553.1 63.6258 26.9347 64.2162 19640.4 GPRESSURE: 1733 -1663.43 -72.2887 1.08307 -66.6756 -1961.87 -23.3326 -25.8624 10.7704 -2182.55 ENERGY: 1733 169.3471 555.4728 1694.4975 18.0515 -257242.3480 26081.2303 56.8525 0.0000 0.0000 -228666.8963 0.0000 -228666.8963 -228666.8963 0.0000 19589.7032 -1935.9493 609237.9502 19589.7032 -1935.9493 LINE MINIMIZER REDUCING GRADIENT FROM 29052.3 TO 29.0523 PRESSURE: 1734 19576.1 3.51868 17.2164 36.7534 19561.8 67.1765 18.969 68.983 19639.6 GPRESSURE: 1734 -1661.23 -75.5382 -7.62594 -63.6867 -1953.46 -26.0616 -32.5098 9.07696 -2189.51 ENERGY: 1734 177.5111 563.4171 1694.8559 18.5456 -257296.7753 26111.9447 56.8211 0.0000 0.0000 -228673.6797 0.0000 -228673.6797 -228673.6797 0.0000 19592.4963 -1934.7327 609237.9502 19592.4963 -1934.7327 PRESSURE: 1735 19579.6 6.83085 10.7782 42.2241 19572.5 70.5922 9.82096 73.6159 19642.4 GPRESSURE: 1735 -1653.16 -79.2669 -17.3311 -60.762 -1940.28 -28.7683 -39.9705 7.14933 -2190.24 ENERGY: 1735 226.6339 594.1230 1697.1977 22.8331 -257318.7389 26160.0587 56.9504 0.0000 0.0000 -228560.9421 0.0000 -228560.9421 -228560.9421 0.0000 19598.1502 -1927.8915 609237.9502 19598.1502 -1927.8915 LINE MINIMIZER BRACKET: DX 0.00226612 0.00226612 DU -6.78339 112.738 DUDX -29052.3 23251 76954 PRESSURE: 1736 19575.6 1.77391 19.6912 34.0535 19557.8 65.6026 22.6437 66.8708 19639.5 GPRESSURE: 1736 -1662.84 -73.9884 -3.64448 -64.9796 -1957.73 -24.8557 -29.4856 9.84037 -2187.16 ENERGY: 1736 168.8779 557.0557 1694.4467 17.8671 -257276.6104 26096.3012 56.8152 0.0000 0.0000 -228685.2467 0.0000 -228685.2467 -228685.2467 0.0000 19590.9651 -1935.9108 609237.9502 19590.9651 -1935.9108 LINE MINIMIZER BRACKET: DX 0.0012623 0.00100383 DU -18.3504 11.567 DUDX -29052.3 -103.367 23251 PRESSURE: 1737 19575.6 1.94778 19.4498 34.3237 19558.2 65.7659 22.281 67.0871 19639.5 GPRESSURE: 1737 -1662.74 -74.1423 -4.03536 -64.8607 -1957.37 -24.9688 -29.7842 9.77174 -2187.45 ENERGY: 1737 169.3809 557.4879 1694.4698 17.9018 -257278.9582 26097.7081 56.8143 0.0000 0.0000 -228685.1953 0.0000 -228685.1953 -228685.1953 0.0000 19591.0852 -1935.8515 609237.9502 19591.0852 -1935.8515 LINE MINIMIZER BRACKET: DX 0.0012623 0.000100383 DU -18.3504 0.0514071 DUDX -29052.3 -103.367 2217.96 PRESSURE: 1738 19575.6 1.78328 19.6634 34.0731 19557.8 65.6278 22.603 66.8992 19639.5 GPRESSURE: 1738 -1662.82 -74.0117 -3.68537 -64.9747 -1957.69 -24.8575 -29.5187 9.84347 -2187.19 ENERGY: 1738 168.9246 557.0969 1694.4488 17.8703 -257276.8449 26096.4427 56.8151 0.0000 0.0000 -228685.2466 0.0000 -228685.2466 -228685.2466 0.0000 19590.9834 -1935.8995 609237.9502 19590.9834 -1935.8995 LINE MINIMIZER BRACKET: DX 0.0012623 1.00383e-05 DU -18.3504 0.000126771 DUDX -29052.3 -103.367 128.792 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 33843.1 TO 33.8431 PRESSURE: 1739 19583.7 -12.6918 54.5076 19.0161 19566.3 76.7121 57.5435 77.7275 19633.9 GPRESSURE: 1739 -1684.67 -81.1501 41.1563 -77.5072 -1962.72 -2.44938 12.2017 24.9125 -2189.79 ENERGY: 1739 296.2513 583.2519 1697.1888 19.5262 -257306.6769 26080.9241 56.8708 0.0000 0.0000 -228572.6639 0.0000 -228572.6639 -228572.6639 0.0000 19594.6293 -1945.7285 609237.9502 19594.6293 -1945.7285 LINE MINIMIZER BRACKET: DX 0 0.00355333 DU 0 112.583 DUDX -33843.1 -33843.1 96775.5 PRESSURE: 1740 19580.7 -1.50802 28.7692 30.6307 19562.8 68.6739 31.7327 69.8806 19641.2 GPRESSURE: 1740 -1661.1 -74.9957 6.30043 -68.2786 -1952.31 -18.0856 -19.9247 15.2667 -2181.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 170.5430 552.9252 1694.8026 17.4457 -257284.9674 26091.6815 56.7849 0.0000 0.0000 -228700.7846 0.0000 -228700.7846 -228700.7846 0.0000 19594.9036 -1931.8011 609237.9502 19594.9036 -1931.8011 LINE MINIMIZER BRACKET: DX 0.000917609 0.00263573 DU -15.538 128.121 DUDX -33843.1 -4.84179 96775.5 LINE MINIMIZER REDUCING GRADIENT FROM 34309.5 TO 34.3095 PRESSURE: 1741 19578.6 7.92878 20.5085 39.2373 19534.6 63.0994 23.5708 63.4595 19597.8 GPRESSURE: 1741 -1690.13 -57.7025 0.672592 -44.9352 -1993.95 -16.5269 -28.9668 15.6024 -2240.53 ENERGY: 1741 226.9538 586.0521 1697.8854 23.6218 -257340.6069 26070.3227 56.8795 0.0000 0.0000 -228678.8916 0.0000 -228678.8916 -228678.8916 0.0000 19570.3155 -1974.8702 609237.9502 19570.3155 -1974.8702 LINE MINIMIZER BRACKET: DX 0 0.00378787 DU 0 21.893 DUDX -34309.5 -34309.5 45208.4 PRESSURE: 1742 19581.8 2.878 25.5479 34.6609 19551.8 66.4674 28.5542 67.3107 19623.8 GPRESSURE: 1742 -1671.45 -67.0218 4.06348 -57.7214 -1968.86 -17.3155 -23.6066 15.6012 -2205.46 ENERGY: 1742 175.4656 555.8241 1695.3774 18.5265 -257310.8571 26080.3250 56.7743 0.0000 0.0000 -228728.5643 0.0000 -228728.5643 -228728.5643 0.0000 19585.7971 -1948.5894 609237.9502 19585.7971 -1948.5894 LINE MINIMIZER BRACKET: DX 0.00162088 0.00216699 DU -27.7797 49.6727 DUDX -34309.5 -108.818 45208.4 PRESSURE: 1743 19581.8 3.425 25.0803 35.1607 19550.2 66.1569 28.0926 66.9504 19621.3 GPRESSURE: 1743 -1673.08 -66.0162 3.74373 -56.3725 -1971.22 -17.2176 -24.1196 15.6293 -2208.79 ENERGY: 1743 178.3029 557.4839 1695.5404 18.8499 -257314.1106 26079.0523 56.7787 0.0000 0.0000 -228728.1025 0.0000 -228728.1025 -228728.1025 0.0000 19584.4137 -1951.0286 609237.9502 19584.4137 -1951.0286 LINE MINIMIZER BRACKET: DX 0.00162088 0.000216699 DU -27.7797 0.46178 DUDX -34309.5 -108.818 4448.66 PRESSURE: 1744 19581.8 2.92589 25.4977 34.7048 19551.6 66.4355 28.5038 67.2752 19623.5 GPRESSURE: 1744 -1671.62 -66.9292 4.02778 -57.5937 -1969.1 -17.3058 -23.6617 15.607 -2205.79 ENERGY: 1744 175.7262 555.9764 1695.3928 18.5569 -257311.2218 26080.1941 56.7747 0.0000 0.0000 -228728.6008 0.0000 -228728.6008 -228728.6008 0.0000 19585.6555 -1948.8358 609237.9502 19585.6555 -1948.8358 LINE MINIMIZER BRACKET: DX 2.16699e-05 0.000195029 DU -0.0364962 0.498276 DUDX -108.818 346.995 4448.66 PRESSURE: 1745 19581.8 2.92324 25.5042 34.703 19551.6 66.439 28.5122 67.2788 19623.6 GPRESSURE: 1745 -1671.6 -66.9347 4.0327 -57.6051 -1969.07 -17.3071 -23.6548 15.6064 -2205.74 ENERGY: 1745 175.6999 555.9610 1695.3912 18.5539 -257311.1557 26080.2118 56.7746 0.0000 0.0000 -228728.5633 0.0000 -228728.5633 -228728.5633 0.0000 19585.6765 -1948.8041 609237.9502 19585.6765 -1948.8041 LINE MINIMIZER BRACKET: DX 2.16699e-06 0.000195029 DU -0.0374464 0.498276 DUDX 301.433 346.995 4448.66 PRESSURE: 1746 19581.8 2.9257 25.4978 34.7049 19551.6 66.4353 28.5038 67.2752 19623.5 GPRESSURE: 1746 -1671.62 -66.9293 4.02782 -57.5936 -1969.1 -17.306 -23.6617 15.607 -2205.79 ENERGY: 1746 175.7262 555.9764 1695.3928 18.5569 -257311.2216 26080.1941 56.7747 0.0000 0.0000 -228728.6005 0.0000 -228728.6005 -228728.6005 0.0000 19585.6554 -1948.8359 609237.9502 19585.6554 -1948.8359 LINE MINIMIZER REDUCING GRADIENT FROM 58410.5 TO 58.4105 PRESSURE: 1747 19584.9 14.4992 57.7074 45.432 19532.3 63.1566 61.0561 63.1221 19596.2 GPRESSURE: 1747 -1673.31 -50.9331 40.8892 -37.5646 -1983.27 -17.2571 -0.0585896 9.41753 -2242.79 ENERGY: 1747 234.9582 590.5314 1698.4121 20.9939 -257375.8883 26059.6663 56.8082 0.0000 0.0000 -228714.5180 0.0000 -228714.5180 -228714.5180 0.0000 19571.1064 -1966.4569 609237.9502 19571.1064 -1966.4569 LINE MINIMIZER BRACKET: DX 0 0.00302466 DU 0 14.0825 DUDX -58410.5 -58410.5 67680.1 PRESSURE: 1748 19584.1 8.14067 40.9386 39.5263 19544.1 64.9157 44.1035 65.3509 19611.4 GPRESSURE: 1748 -1671.67 -59.7421 21.587 -48.4993 -1974.27 -17.2585 -12.1992 12.8047 -2222.41 ENERGY: 1748 176.3151 560.7391 1696.3743 19.3492 -257345.6851 26066.6767 56.7418 0.0000 0.0000 -228769.4889 0.0000 -228769.4889 -228769.4889 0.0000 19579.8510 -1956.1165 609237.9502 19579.8510 -1956.1165 LINE MINIMIZER BRACKET: DX 0.00140068 0.00162398 DU -40.8884 54.9709 DUDX -58410.5 -10.2532 67680.1 LINE MINIMIZER REDUCING GRADIENT FROM 67407.1 TO 67.4071 PRESSURE: 1749 19518.2 -6.27891 -17.5869 24.354 19473.2 72.5171 -13.511 72.222 19606.4 GPRESSURE: 1749 -1745.34 -69.9984 -44.9503 -73.4597 -2054.34 -19.4525 -84.9565 3.38456 -2204.62 ENERGY: 1749 288.2251 606.9044 1697.5443 23.8153 -257416.3494 26062.5246 56.6268 0.0000 0.0000 -228680.7090 0.0000 -228680.7090 -228680.7090 0.0000 19532.6178 -2001.4335 609237.9502 19532.6178 -2001.4335 LINE MINIMIZER BRACKET: DX 0 0.00369208 DU 0 88.78 DUDX -67407.1 -67407.1 115817 PRESSURE: 1750 19562.8 2.44506 19.7062 33.554 19517.7 67.6877 23.2067 67.8534 19609.4 GPRESSURE: 1750 -1695.9 -63.8861 -2.74077 -58.1128 -2003.79 -17.8302 -38.8657 9.49207 -2216.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 174.6189 562.4283 1695.8458 18.5589 -257380.7692 26057.3501 56.6164 0.0000 0.0000 -228815.3507 0.0000 -228815.3507 -228815.3507 0.0000 19563.2955 -1971.9129 609237.9502 19563.2955 -1971.9129 LINE MINIMIZER BRACKET: DX 0.00136066 0.00233143 DU -45.8618 134.642 DUDX -67407.1 8.50737 115817 LINE MINIMIZER REDUCING GRADIENT FROM 66717.4 TO 66.7174 PRESSURE: 1751 19543.9 14.2108 59.2416 45.0195 19533.9 81.2798 63.5178 81.6016 19612.3 GPRESSURE: 1751 -1717.45 -61.6436 44.6613 -50.5746 -1994.63 1.82409 12.1165 18.5577 -2213 ENERGY: 1751 222.2345 569.0992 1695.5665 21.1589 -257435.6711 26055.6844 56.6628 0.0000 0.0000 -228815.2648 0.0000 -228815.2648 -228815.2648 0.0000 19563.3452 -1975.0290 609237.9502 19563.3452 -1975.0290 LINE MINIMIZER BRACKET: DX 0 0.00222429 DU 0 0.0859092 DUDX -66717.4 -66717.4 66689.9 PRESSURE: 1752 19555 8.18098 39.5181 39.1393 19526.4 74.6975 43.4067 74.939 19611.5 GPRESSURE: 1752 -1705 -62.868 20.9527 -54.4675 -1998.8 -7.80176 -13.4651 14.1678 -2213.9 ENERGY: 1752 176.1262 558.5981 1695.2977 18.8564 -257411.4235 26053.5719 56.6051 0.0000 0.0000 -228852.3683 0.0000 -228852.3683 -228852.3683 0.0000 19564.2882 -1972.5685 609237.9502 19564.2882 -1972.5685 LINE MINIMIZER BRACKET: DX 0.0011115 0.00111279 DU -37.0175 37.1034 DUDX -66717.4 72.3229 66689.9 PRESSURE: 1753 19555.9 7.59428 37.5407 38.5688 19525.6 74.0092 41.3899 74.2443 19611.3 GPRESSURE: 1753 -1703.94 -62.9789 18.5807 -54.843 -1999.27 -8.79495 -16.0161 13.7086 -2214.08 ENERGY: 1753 173.9656 558.3392 1695.3160 18.7371 -257408.6779 26053.6752 56.6031 0.0000 0.0000 -228852.0417 0.0000 -228852.0417 -228852.0417 0.0000 19564.2665 -1972.4305 609237.9502 19564.2665 -1972.4305 LINE MINIMIZER BRACKET: DX 0.00011115 0.00111279 DU -0.326572 37.1034 DUDX -6596.61 72.3229 66689.9 PRESSURE: 1754 19555.1 8.12658 39.3157 39.0857 19526.3 74.6299 43.1996 74.872 19611.5 GPRESSURE: 1754 -1704.89 -62.8759 20.7111 -54.501 -1998.84 -7.89893 -13.7262 14.1254 -2213.91 ENERGY: 1754 175.8901 558.5657 1695.2991 18.8435 -257411.1352 26053.5852 56.6049 0.0000 0.0000 -228852.3467 0.0000 -228852.3467 -228852.3467 0.0000 19564.2923 -1972.5482 609237.9502 19564.2923 -1972.5482 LINE MINIMIZER BRACKET: DX 1.1115e-05 0.00111279 DU -0.0215472 37.1034 DUDX -594.356 72.3229 66689.9 PRESSURE: 1755 19555 8.17035 39.4927 39.1298 19526.4 74.6946 43.3805 74.9352 19611.5 GPRESSURE: 1755 -1705 -62.8768 20.9229 -54.4741 -1998.81 -7.80551 -13.4953 14.1662 -2213.92 ENERGY: 1755 176.1024 558.5948 1695.2978 18.8551 -257411.4186 26053.5673 56.6051 0.0000 0.0000 -228852.3963 0.0000 -228852.3963 -228852.3963 0.0000 19564.2802 -1972.5752 609237.9502 19564.2802 -1972.5752 LINE MINIMIZER BRACKET: DX 1.00035e-05 1.1115e-06 DU -0.0495335 0.0279864 DUDX -594.356 5.67681 72.3229 LINE MINIMIZER REDUCING GRADIENT FROM 56873.5 TO 56.8735 PRESSURE: 1756 19565.9 16.8298 5.22772 47.6721 19535.3 76.2699 10.1122 76.861 19589.8 GPRESSURE: 1756 -1696.57 -58.8881 -15.1501 -53.7471 -2007.81 -2.64127 -47.1378 12.5843 -2269.51 ENERGY: 1756 214.5653 579.9283 1695.3830 18.8117 -257461.7921 26059.9764 56.8076 0.0000 0.0000 -228836.3199 0.0000 -228836.3199 -228836.3199 0.0000 19563.6867 -1991.2973 609237.9502 19563.6867 -1991.2973 LINE MINIMIZER BRACKET: DX 0 0.00247017 DU 0 16.0764 DUDX -56873.5 -56873.5 69711.5 PRESSURE: 1757 19562.1 11.7209 24.0539 42.6264 19531.2 75.5342 28.3885 75.9328 19602.7 GPRESSURE: 1757 -1698.82 -61.3426 4.51831 -54.3399 -2001.87 -5.33192 -28.8362 13.5712 -2237.71 ENERGY: 1757 170.7951 558.2016 1694.8833 18.2377 -257436.5552 26053.8748 56.6552 0.0000 0.0000 -228883.9074 0.0000 -228883.9074 -228883.9074 0.0000 19565.3183 -1979.4642 609237.9502 19565.3183 -1979.4642 LINE MINIMIZER BRACKET: DX 0.00110826 0.00136191 DU -31.5111 47.5875 DUDX -56873.5 -78.7601 69711.5 PRESSURE: 1758 19562.7 12.1904 22.1683 43.0899 19531.7 75.6166 26.5579 76.0331 19601.5 GPRESSURE: 1758 -1698.31 -61.1318 2.53031 -54.3048 -2002.36 -5.04989 -30.6889 13.4788 -2240.76 ENERGY: 1758 172.6749 559.2698 1694.8836 18.2277 -257439.3691 26054.2080 56.6659 0.0000 0.0000 -228883.4391 0.0000 -228883.4391 -228883.4391 0.0000 19565.3034 -1980.4777 609237.9502 19565.3034 -1980.4777 LINE MINIMIZER BRACKET: DX 0.00110826 0.000136191 DU -31.5111 0.468276 DUDX -56873.5 -78.7601 6902.61 PRESSURE: 1759 19562.1 11.7669 23.8619 42.672 19531.2 75.5455 28.202 75.9469 19602.6 GPRESSURE: 1759 -1698.77 -61.3233 4.31446 -54.3376 -2001.92 -5.298 -29.0252 13.5662 -2238.02 ENERGY: 1759 170.9581 558.2974 1694.8829 18.2361 -257436.8749 26053.9074 56.6562 0.0000 0.0000 -228883.9368 0.0000 -228883.9368 -228883.9368 0.0000 19565.3129 -1979.5693 609237.9502 19565.3129 -1979.5693 LINE MINIMIZER BRACKET: DX 1.36191e-05 0.000122572 DU -0.0293781 0.497654 DUDX -78.7601 619.43 6902.61 PRESSURE: 1760 19562.1 11.7533 23.8837 42.6595 19531.2 75.5348 28.2245 75.9342 19602.6 GPRESSURE: 1760 -1698.3 -60.5597 5.69548 -53.4047 -2002.79 -5.68668 -27.8527 11.6175 -2233.45 TIMING: 1760 CPU: 5.71097, 0.00313598/step Wall: 5.71097, 0.00313598/step, 0.000209065 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 170.9397 558.2866 1694.8829 18.2362 -257436.8709 26053.8972 56.6561 0.0000 0.0000 -228883.9721 0.0000 -228883.9721 -228883.9721 0.0000 19565.3043 -1978.1798 609237.9502 19565.3043 -1978.1798 LINE MINIMIZER BRACKET: DX 1.20999e-05 1.51916e-06 DU -0.0647282 0.03535 DUDX -78.7601 541.47 619.43 PRESSURE: 1761 19562.1 11.7481 23.8979 42.6537 19531.2 75.5356 28.2377 75.9362 19602.6 GPRESSURE: 1761 -1698.29 -60.5616 5.70917 -53.4062 -2002.79 -5.68686 -27.8377 11.6178 -2233.41 ENERGY: 1761 170.9250 558.2780 1694.8830 18.2364 -257436.8097 26053.8961 56.6560 0.0000 0.0000 -228883.9352 0.0000 -228883.9352 -228883.9352 0.0000 19565.3125 -1978.1619 609237.9502 19565.3125 -1978.1619 LINE MINIMIZER BRACKET: DX 1.20999e-06 1.51916e-06 DU -0.0368726 0.03535 DUDX 479.501 541.47 619.43 PRESSURE: 1762 19562.1 11.7537 23.8839 42.6596 19531.2 75.535 28.2247 75.9345 19602.6 GPRESSURE: 1762 -1698.3 -60.5594 5.69569 -53.4046 -2002.79 -5.68645 -27.8525 11.6178 -2233.45 ENERGY: 1762 170.9397 558.2866 1694.8829 18.2362 -257436.8712 26053.8972 56.6561 0.0000 0.0000 -228883.9724 0.0000 -228883.9724 -228883.9724 0.0000 19565.3043 -1978.1798 609237.9502 19565.3043 -1978.1798 LINE MINIMIZER REDUCING GRADIENT FROM 44686.3 TO 44.6863 PRESSURE: 1763 19549.7 17.6835 44.1658 48.4015 19549.4 79.187 49.6344 79.73 19637.9 GPRESSURE: 1763 -1725.56 -56.1438 23.7427 -44.01 -1994.6 -0.67465 1.44058 19.7978 -2226.8 ENERGY: 1763 235.1167 586.5185 1698.0914 20.0946 -257501.5917 26068.8004 56.6428 0.0000 0.0000 -228836.3274 0.0000 -228836.3274 -228836.3274 0.0000 19579.0126 -1982.3187 609237.9502 19579.0126 -1982.3187 LINE MINIMIZER BRACKET: DX 0 0.00331553 DU 0 47.645 DUDX -44686.3 -44686.3 73181.6 PRESSURE: 1764 19560.6 14.0922 31.5602 44.9265 19538.7 77.0188 36.3269 77.4727 19616.9 GPRESSURE: 1764 -1705.37 -58.7247 12.4597 -49.6976 -1998.99 -3.75843 -16.8656 14.8008 -2229.31 ENERGY: 1764 170.3688 556.4893 1695.2380 17.1525 -257464.2695 26056.4069 56.6001 0.0000 0.0000 -228912.0138 0.0000 -228912.0138 -228912.0138 0.0000 19572.0802 -1977.8897 609237.9502 19572.0802 -1977.8897 LINE MINIMIZER BRACKET: DX 0.00125438 0.00206115 DU -28.0414 75.6864 DUDX -44686.3 -45.6837 73181.6 PRESSURE: 1765 19560 14.4606 32.8203 45.2832 19539.9 77.2556 37.6562 77.7191 19619.2 GPRESSURE: 1765 -1706.9 -58.4466 13.5748 -49.1148 -1998.44 -3.4425 -15.0536 15.3229 -2228.82 ENERGY: 1765 173.1773 557.6357 1695.3976 17.1811 -257468.3891 26057.1768 56.5969 0.0000 0.0000 -228911.2238 0.0000 -228911.2238 -228911.2238 0.0000 19573.0142 -1978.0532 609237.9502 19573.0142 -1978.0532 LINE MINIMIZER BRACKET: DX 0.00125438 0.000206115 DU -28.0414 0.79008 DUDX -44686.3 -45.6837 7291.88 PRESSURE: 1766 19560.5 14.1241 31.6886 44.9573 19538.8 77.0351 36.4626 77.4906 19617.2 GPRESSURE: 1766 -1705.51 -58.7021 12.5742 -49.6459 -1998.91 -3.73653 -16.6835 14.8484 -2229.24 ENERGY: 1766 170.6128 556.5855 1695.2527 17.1528 -257464.6131 26056.4830 56.5997 0.0000 0.0000 -228911.9266 0.0000 -228911.9266 -228911.9266 0.0000 19572.1935 -1977.8866 609237.9502 19572.1935 -1977.8866 LINE MINIMIZER BRACKET: DX 0.00125438 2.06115e-05 DU -28.0414 0.0872043 DUDX -44686.3 -45.6837 688.004 PRESSURE: 1767 19560.6 14.0886 31.5658 44.9235 19538.7 77.0275 36.3335 77.4815 19617 GPRESSURE: 1767 -1705.38 -58.7277 12.4647 -49.6991 -1998.97 -3.75042 -16.8561 14.814 -2229.29 ENERGY: 1767 170.3928 556.4987 1695.2395 17.1525 -257464.2436 26056.4098 56.6001 0.0000 0.0000 -228911.9502 0.0000 -228911.9502 -228911.9502 0.0000 19572.0988 -1977.8816 609237.9502 19572.0988 -1977.8816 LINE MINIMIZER BRACKET: DX 0.00125438 2.06115e-06 DU -28.0414 0.063608 DUDX -44686.3 -45.6837 27.5924 LINE MINIMIZER REDUCING GRADIENT FROM 40759.8 TO 40.7598 PRESSURE: 1768 19547.3 4.30213 -4.73085 34.3629 19542.4 81.4204 0.932906 81.9316 19637.9 GPRESSURE: 1768 -1721.97 -65.935 -27.9965 -58.7761 -1993.41 10.262 -54.5954 21.8876 -2215.84 ENERGY: 1768 255.1293 584.0446 1697.4029 22.3582 -257534.0482 26071.7358 56.5468 0.0000 0.0000 -228846.8307 0.0000 -228846.8307 -228846.8307 0.0000 19575.8718 -1977.0752 609237.9502 19575.8718 -1977.0752 LINE MINIMIZER BRACKET: DX 0 0.00371948 DU 0 65.1195 DUDX -40759.8 -40759.8 75833.4 PRESSURE: 1769 19558.3 10.2735 18.0573 40.8386 19541.1 78.6754 23.1372 79.1496 19625.7 GPRESSURE: 1769 -1708.79 -61.6021 -2.37267 -53.2031 -1995.89 1.23376 -30.7473 17.3475 -2222.54 ENERGY: 1769 171.2336 554.8073 1695.3971 17.5639 -257492.3918 26058.3428 56.5303 0.0000 0.0000 -228938.5168 0.0000 -228938.5168 -228938.5168 0.0000 19575.0391 -1975.7402 609237.9502 19575.0391 -1975.7402 LINE MINIMIZER BRACKET: DX 0.00130094 0.00241854 DU -26.5665 91.686 DUDX -40759.8 -19.8138 75833.4 LINE MINIMIZER REDUCING GRADIENT FROM 43519.2 TO 43.5192 PRESSURE: 1770 19515.5 8.41204 51.6032 38.4589 19483.9 82.3115 56.9226 82.6395 19607.3 GPRESSURE: 1770 -1753.69 -65.484 41.7974 -55.2077 -2055.69 13.0565 7.45049 24.6495 -2246.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 244.9041 580.9213 1693.2965 21.5362 -257567.0239 26078.7713 56.6502 0.0000 0.0000 -228890.9444 0.0000 -228890.9444 -228890.9444 0.0000 19535.5371 -2018.5857 609237.9502 19535.5371 -2018.5857 LINE MINIMIZER BRACKET: DX 0 0.00306645 DU 0 47.5724 DUDX -43519.2 -43519.2 74583.7 PRESSURE: 1771 19544.5 9.70427 29.8577 40.0757 19520.8 80.0565 35.0262 80.4752 19620 GPRESSURE: 1771 -1723.49 -63.0408 13.3402 -53.9352 -2017.24 5.71518 -17.2476 20.1952 -2230.17 ENERGY: 1771 172.6935 555.8886 1694.2493 18.2594 -257523.5951 26062.8492 56.5309 0.0000 0.0000 -228963.1241 0.0000 -228963.1241 -228963.1241 0.0000 19561.7393 -1990.2992 609237.9502 19561.7393 -1990.2992 LINE MINIMIZER BRACKET: DX 0.0011303 0.00193616 DU -24.6074 72.1797 DUDX -43519.2 6.45197 74583.7 LINE MINIMIZER REDUCING GRADIENT FROM 39344.8 TO 39.3448 PRESSURE: 1772 19560.8 35.0156 31.8765 65.4035 19514.6 79.041 37.1909 79.1873 19613.4 GPRESSURE: 1772 -1694.09 -38.2343 12.6568 -7.68416 -2012.83 -4.89621 -14.1898 16.4828 -2233.08 ENERGY: 1772 241.7046 582.5468 1693.9176 21.9107 -257581.7473 26085.0826 56.6672 0.0000 0.0000 -228899.9177 0.0000 -228899.9177 -228899.9177 0.0000 19562.9231 -1980.0005 609237.9502 19562.9231 -1980.0005 LINE MINIMIZER BRACKET: DX 0 0.00363637 DU 0 63.2064 DUDX -39344.8 -39344.8 74120.9 PRESSURE: 1773 19552 18.3152 29.7585 48.6937 19519.5 80.1016 34.977 80.4274 19618.4 GPRESSURE: 1773 -1711.3 -54.849 12.3921 -38.3 -2014.57 2.42686 -16.8601 19.2258 -2229.62 ENERGY: 1773 171.1840 553.9630 1693.5175 18.3834 -257548.5201 26067.0280 56.5354 0.0000 0.0000 -228987.9089 0.0000 -228987.9089 -228987.9089 0.0000 19563.2917 -1985.1620 609237.9502 19563.2917 -1985.1620 LINE MINIMIZER BRACKET: DX 0.00126107 0.0023753 DU -24.7848 87.9912 DUDX -39344.8 39.8657 74120.9 PRESSURE: 1774 19551.3 17.4541 29.7378 47.831 19519.7 80.1164 34.952 80.4519 19618.6 GPRESSURE: 1774 -1712.42 -55.6804 12.4595 -39.8774 -2014.76 2.77895 -16.9231 19.3425 -2229.59 ENERGY: 1774 170.1223 553.6213 1693.5598 18.3138 -257546.2128 26066.4365 56.5329 0.0000 0.0000 -228987.6263 0.0000 -228987.6263 -228987.6263 0.0000 19563.2000 -1985.5909 609237.9502 19563.2000 -1985.5909 LINE MINIMIZER BRACKET: DX 0.000126107 0.0023753 DU -0.282553 87.9912 DUDX -3899.78 39.8657 74120.9 PRESSURE: 1775 19551.9 18.2294 29.7577 48.6075 19519.5 80.1008 34.9766 80.4262 19618.4 GPRESSURE: 1775 -1711.42 -54.9309 12.4006 -38.4549 -2014.59 2.45922 -16.8658 19.2353 -2229.62 ENERGY: 1775 171.0656 553.9235 1693.5214 18.3759 -257548.3297 26066.9665 56.5351 0.0000 0.0000 -228987.9417 0.0000 -228987.9417 -228987.9417 0.0000 19563.2774 -1985.2101 609237.9502 19563.2774 -1985.2101 LINE MINIMIZER BRACKET: DX 0.000113496 1.26107e-05 DU -0.315344 0.0327909 DUDX -3899.78 -354.146 39.8657 PRESSURE: 1776 19551.9 18.2385 29.7545 48.6177 19519.5 80.0973 34.9739 80.4244 19618.4 GPRESSURE: 1776 -1711.41 -54.922 12.3969 -38.4398 -2014.6 2.45434 -16.8677 19.231 -2229.62 ENERGY: 1776 171.0774 553.9274 1693.5210 18.3766 -257548.3614 26066.9705 56.5351 0.0000 0.0000 -228987.9534 0.0000 -228987.9534 -228987.9534 0.0000 19563.2758 -1985.2085 609237.9502 19563.2758 -1985.2085 LINE MINIMIZER BRACKET: DX 1.26107e-06 1.13496e-05 DU -0.011729 0.0445199 DUDX -354.146 -314.763 39.8657 PRESSURE: 1777 19551.9 18.2407 29.7539 48.6198 19519.5 80.0993 34.9744 80.4246 19618.4 GPRESSURE: 1777 -1711.39 -54.9196 12.3952 -38.4315 -2014.59 2.45273 -16.8686 19.2307 -2229.63 ENERGY: 1777 171.0879 553.9309 1693.5207 18.3773 -257548.3701 26066.9764 56.5352 0.0000 0.0000 -228987.9417 0.0000 -228987.9417 -228987.9417 0.0000 19563.2789 -1985.2019 609237.9502 19563.2789 -1985.2019 LINE MINIMIZER BRACKET: DX 1.26107e-06 1.13496e-06 DU -0.011729 0.0117068 DUDX -354.146 -314.763 -279.32 PRESSURE: 1778 19551.9 18.2383 29.7543 48.6177 19519.5 80.0974 34.974 80.4243 19618.4 GPRESSURE: 1778 -1711.41 -54.9223 12.3966 -38.4398 -2014.59 2.4544 -16.8677 19.2309 -2229.62 ENERGY: 1778 171.0774 553.9274 1693.5210 18.3766 -257548.3612 26066.9705 56.5351 0.0000 0.0000 -228987.9532 0.0000 -228987.9532 -228987.9532 0.0000 19563.2760 -1985.2083 609237.9502 19563.2760 -1985.2083 LINE MINIMIZER REDUCING GRADIENT FROM 34426.8 TO 34.4268 PRESSURE: 1779 19504.2 -2.44579 33.8365 28.125 19524.8 80.8848 39.4949 80.528 19620.2 GPRESSURE: 1779 -1792.9 -78.8877 5.94913 -56.4708 -2031.77 -13.3749 -13.8385 15.8364 -2238.73 ENERGY: 1779 247.3394 589.5818 1693.3313 21.5149 -257612.8022 26091.0495 56.6144 0.0000 0.0000 -228913.3710 0.0000 -228913.3710 -228913.3710 0.0000 19549.7614 -2021.1341 609237.9502 19549.7614 -2021.1341 LINE MINIMIZER BRACKET: DX 0 0.00390776 DU 0 74.5821 DUDX -34426.8 -34426.8 72509.2 PRESSURE: 1780 19538.2 11.7656 30.9789 42.2052 19522.7 80.3923 36.3384 80.5001 19620.3 GPRESSURE: 1780 -1734 -62.3262 9.213 -41.2472 -2020.83 -2.72737 -18.0305 20.1505 -2232.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 170.1819 554.1902 1692.9007 18.1698 -257573.1314 26071.6061 56.5034 0.0000 0.0000 -229009.5793 0.0000 -229009.5793 -229009.5793 0.0000 19560.3956 -1995.7882 609237.9502 19560.3956 -1995.7882 LINE MINIMIZER BRACKET: DX 0.00125701 0.00265075 DU -21.6261 96.2083 DUDX -34426.8 -27.0622 72509.2 LINE MINIMIZER REDUCING GRADIENT FROM 30932.4 TO 30.9324 PRESSURE: 1781 19625.2 7.39454 31.519 37.7074 19562.2 77.7654 37.7472 77.383 19661.3 GPRESSURE: 1781 -1662.77 -62.7519 9.33386 -52.2558 -2001.47 -11.8194 -17.3168 14.136 -2199 ENERGY: 1781 240.6791 583.4131 1694.6616 19.9408 -257625.1389 26084.7603 56.5496 0.0000 0.0000 -228945.1344 0.0000 -228945.1344 -228945.1344 0.0000 19616.2414 -1954.4122 609237.9502 19616.2414 -1954.4122 LINE MINIMIZER BRACKET: DX 0 0.0038121 DU 0 64.4449 DUDX -30932.4 -30932.4 64429.3 PRESSURE: 1782 19568 10.2033 30.5013 40.602 19537.1 79.8029 36.1395 79.7539 19634.6 GPRESSURE: 1782 -1709.13 -62.7115 8.66077 -45.033 -2012.9 -5.50258 -18.3582 18.3985 -2220.25 ENERGY: 1782 169.5622 553.9961 1692.9580 17.9203 -257592.9199 26073.4123 56.4738 0.0000 0.0000 -229028.5972 0.0000 -229028.5972 -229028.5972 0.0000 19579.9038 -1980.7605 609237.9502 19579.9038 -1980.7605 LINE MINIMIZER BRACKET: DX 0.00123247 0.00257963 DU -19.0179 83.4628 DUDX -30932.4 -27.1666 64429.3 LINE MINIMIZER REDUCING GRADIENT FROM 28203.1 TO 28.2031 PRESSURE: 1783 19541.2 13.0132 28.764 43.119 19531.1 75.6722 35.2283 75.4523 19623.9 GPRESSURE: 1783 -1762.31 -53.6793 4.3961 -40.7577 -2036.04 -12.8522 -19.5853 17.292 -2246.53 ENERGY: 1783 241.0501 587.7343 1694.1758 19.9775 -257657.9411 26093.2257 56.4611 0.0000 0.0000 -228965.3166 0.0000 -228965.3166 -228965.3166 0.0000 19565.3873 -2014.9575 609237.9502 19565.3873 -2014.9575 LINE MINIMIZER BRACKET: DX 0 0.00371562 DU 0 63.2806 DUDX -28203.1 -28203.1 62180.1 PRESSURE: 1784 19561.7 10.9322 29.6452 41.2395 19536.1 78.622 35.541 78.5185 19632.5 GPRESSURE: 1784 -1723.68 -60.0964 7.09123 -43.9182 -2019.11 -7.5098 -18.9654 18.2938 -2226.84 ENERGY: 1784 170.1935 555.6340 1692.9246 17.8850 -257615.6057 26077.5405 56.4311 0.0000 0.0000 -229044.9969 0.0000 -229044.9969 -229044.9969 0.0000 19576.7773 -1989.8766 609237.9502 19576.7773 -1989.8766 LINE MINIMIZER BRACKET: DX 0.00115833 0.00255729 DU -16.3997 79.6803 DUDX -28203.1 -41.8577 62180.1 PRESSURE: 1785 19560.1 11.1292 29.5019 41.4161 19535.7 78.3427 35.4542 78.2283 19631.9 GPRESSURE: 1785 -1727.13 -59.4733 6.78237 -43.6254 -2020.58 -7.99537 -19.0652 18.2366 -2228.49 ENERGY: 1785 172.9863 557.0695 1692.9665 17.9576 -257620.2631 26078.7012 56.4264 0.0000 0.0000 -229044.1556 0.0000 -229044.1556 -229044.1556 0.0000 19575.9265 -1992.0678 609237.9502 19575.9265 -1992.0678 LINE MINIMIZER BRACKET: DX 0.00115833 0.000255729 DU -16.3997 0.841377 DUDX -28203.1 -41.8577 6179.72 PRESSURE: 1786 19561.6 10.9516 29.6315 41.257 19536 78.5946 35.5323 78.4893 19632.5 GPRESSURE: 1786 -1724.04 -60.0337 7.06355 -43.8886 -2019.25 -7.55538 -18.9764 18.2873 -2227 ENERGY: 1786 170.4297 555.7599 1692.9280 17.8910 -257616.0854 26077.6457 56.4306 0.0000 0.0000 -229045.0005 0.0000 -229045.0005 -229045.0005 0.0000 19576.6908 -1990.0963 609237.9502 19576.6908 -1990.0963 LINE MINIMIZER BRACKET: DX 2.55729e-05 0.000230156 DU -0.00360578 0.844983 DUDX -41.8577 580.311 6179.72 PRESSURE: 1787 19561.6 10.9481 29.636 41.2542 19536 78.5995 35.5349 78.4978 19632.5 GPRESSURE: 1787 -1723.89 -60.0545 7.07311 -43.8949 -2019.2 -7.54424 -18.973 18.289 -2226.95 ENERGY: 1787 170.3335 555.7088 1692.9266 17.8885 -257615.9074 26077.6060 56.4308 0.0000 0.0000 -229045.0132 0.0000 -229045.0132 -229045.0132 0.0000 19576.7231 -1990.0111 609237.9502 19576.7231 -1990.0111 LINE MINIMIZER BRACKET: DX 1.52859e-05 1.0287e-05 DU -0.0162297 0.0126239 DUDX -41.8577 330.011 580.311 PRESSURE: 1788 19561.7 10.9475 29.6297 41.2534 19536.1 78.6037 35.5276 78.5019 19632.5 GPRESSURE: 1788 -1723.86 -60.058 7.06736 -43.8961 -2019.17 -7.53906 -18.9788 18.2896 -2226.93 ENERGY: 1788 170.3168 555.6999 1692.9263 17.8881 -257615.8291 26077.5939 56.4308 0.0000 0.0000 -229044.9733 0.0000 -229044.9733 -229044.9733 0.0000 19576.7355 -1989.9889 609237.9502 19576.7355 -1989.9889 LINE MINIMIZER BRACKET: DX 1.81229e-06 1.0287e-05 DU -0.0398388 0.0126239 DUDX 286.088 330.011 580.311 PRESSURE: 1789 19561.6 10.9482 29.6361 41.2542 19536 78.5996 35.5349 78.498 19632.5 GPRESSURE: 1789 -1723.89 -60.0544 7.07328 -43.8949 -2019.2 -7.54416 -18.973 18.2892 -2226.95 ENERGY: 1789 170.3335 555.7088 1692.9266 17.8885 -257615.9074 26077.6060 56.4308 0.0000 0.0000 -229045.0132 0.0000 -229045.0132 -229045.0132 0.0000 19576.7230 -1990.0111 609237.9502 19576.7230 -1990.0111 LINE MINIMIZER REDUCING GRADIENT FROM 29586.8 TO 29.5868 PRESSURE: 1790 19610 10.6617 26.3734 40.504 19530.8 85.9938 32.5772 85.7958 19637.7 GPRESSURE: 1790 -1673.17 -57.7152 2.96467 -36.6507 -2015.59 3.52419 -22.4391 26.5909 -2219.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 206.9072 569.6135 1694.7000 19.5169 -257668.9070 26093.5309 56.3760 0.0000 0.0000 -229028.2626 0.0000 -229028.2626 -229028.2626 0.0000 19592.8161 -1969.5307 609237.9502 19592.8161 -1969.5307 LINE MINIMIZER BRACKET: DX 0 0.00317563 DU 0 16.7506 DUDX -29586.8 -29586.8 40182.8 PRESSURE: 1791 19583.4 10.9765 28.1806 41.0856 19534.2 81.8251 34.2081 81.6815 19635.2 GPRESSURE: 1791 -1701.04 -58.9794 5.23686 -40.7777 -2017.06 -2.74592 -20.5016 21.9001 -2223.07 ENERGY: 1791 170.8711 555.0948 1693.3244 17.9400 -257640.7903 26082.3286 56.3749 0.0000 0.0000 -229064.8565 0.0000 -229064.8565 -229064.8565 0.0000 19584.2806 -1980.3913 609237.9502 19584.2806 -1980.3913 LINE MINIMIZER BRACKET: DX 0.00134757 0.00182806 DU -19.8433 36.5939 DUDX -29586.8 -3.90033 40182.8 LINE MINIMIZER REDUCING GRADIENT FROM 30099 TO 30.099 PRESSURE: 1792 19524.3 18.0064 37.0829 47.5082 19532.3 71.586 43.0946 71.2346 19604.7 GPRESSURE: 1792 -1765.61 -49.8894 17.8135 -31.8598 -2009.63 -10.5054 -6.10857 17.4795 -2248.91 ENERGY: 1792 197.6895 566.2096 1694.1349 18.5493 -257694.9529 26104.4653 56.3710 0.0000 0.0000 -229057.5332 0.0000 -229057.5332 -229057.5332 0.0000 19553.7434 -2008.0534 609237.9502 19553.7434 -2008.0534 LINE MINIMIZER BRACKET: DX 0 0.00291064 DU 0 7.32334 DUDX -30099 -30099 35275 PRESSURE: 1793 19557 14.0103 32.0394 43.8373 19533.6 77.3761 38.0584 77.1351 19621.7 GPRESSURE: 1793 -1729.96 -55.0117 10.7911 -36.8631 -2013.27 -6.09052 -14.1296 20.1038 -2234.33 ENERGY: 1793 170.0823 554.5560 1693.4289 17.8272 -257668.0480 26090.7306 56.3468 0.0000 0.0000 -229085.0761 0.0000 -229085.0761 -229085.0761 0.0000 19570.7999 -1992.5230 609237.9502 19570.7999 -1992.5230 LINE MINIMIZER BRACKET: DX 0.00134305 0.00156759 DU -20.2196 27.5429 DUDX -30099 31.4609 35275 PRESSURE: 1794 19559.7 13.6907 31.6341 43.5465 19533.7 77.8342 37.6541 77.6044 19623.2 GPRESSURE: 1794 -1727.01 -55.4255 10.2152 -37.267 -2013.62 -5.74628 -14.7896 20.2957 -2233.15 ENERGY: 1794 169.1474 554.1721 1693.3972 17.8078 -257665.4903 26089.7525 56.3476 0.0000 0.0000 -229084.8656 0.0000 -229084.8656 -229084.8656 0.0000 19572.1953 -1991.2620 609237.9502 19572.1953 -1991.2620 LINE MINIMIZER BRACKET: DX 0.000134305 0.00156759 DU -0.210539 27.5429 DUDX -2984.46 31.4609 35275 PRESSURE: 1795 19557.3 13.9757 32.0031 43.808 19533.6 77.4186 38.0233 77.1793 19621.9 GPRESSURE: 1795 -1729.66 -55.0573 10.7374 -36.9071 -2013.3 -6.06013 -14.1942 20.1192 -2234.23 ENERGY: 1795 169.9786 554.5133 1693.4256 17.8250 -257667.7908 26090.6314 56.3469 0.0000 0.0000 -229085.0701 0.0000 -229085.0701 -229085.0701 0.0000 19570.9388 -1992.3984 609237.9502 19570.9388 -1992.3984 LINE MINIMIZER BRACKET: DX 1.34305e-05 0.00156759 DU -0.0060034 27.5429 DUDX -270.194 31.4609 35275 PRESSURE: 1796 19557.1 14.001 32.0364 43.8278 19533.6 77.3772 38.0555 77.1371 19621.8 GPRESSURE: 1796 -1729.94 -55.0218 10.7883 -36.8763 -2013.27 -6.09224 -14.1355 20.1032 -2234.32 ENERGY: 1796 170.0718 554.5517 1693.4286 17.8270 -257668.0199 26090.7229 56.3468 0.0000 0.0000 -229085.0711 0.0000 -229085.0711 -229085.0711 0.0000 19570.8141 -1992.5101 609237.9502 19570.8141 -1992.5101 LINE MINIMIZER BRACKET: DX 1.34305e-06 0.00156759 DU -0.00503069 27.5429 DUDX 1.25718 31.4609 35275 PRESSURE: 1797 19557 14.01 32.0395 43.8373 19533.6 77.3763 38.0585 77.1352 19621.7 GPRESSURE: 1797 -1729.96 -55.012 10.7912 -36.8631 -2013.27 -6.09033 -14.1296 20.1039 -2234.33 ENERGY: 1797 170.0823 554.5560 1693.4289 17.8272 -257668.0481 26090.7306 56.3468 0.0000 0.0000 -229085.0762 0.0000 -229085.0762 -229085.0762 0.0000 19570.7998 -1992.5231 609237.9502 19570.7998 -1992.5231 LINE MINIMIZER REDUCING GRADIENT FROM 29756.1 TO 29.7561 PRESSURE: 1798 19599.2 1.10342 21.2884 30.621 19511.3 80.0798 26.8478 79.6917 19626.4 GPRESSURE: 1798 -1677.21 -68.0208 2.79374 -57.8033 -2038.91 1.49994 -30.6516 28.6059 -2234.4 ENERGY: 1798 201.4138 564.0947 1693.8100 18.2085 -257711.9901 26110.4306 56.3535 0.0000 0.0000 -229067.6791 0.0000 -229067.6791 -229067.6791 0.0000 19578.9769 -1983.5077 609237.9502 19578.9769 -1983.5077 LINE MINIMIZER BRACKET: DX 0 0.00274147 DU 0 17.3972 DUDX -29756.1 -29756.1 42514.6 PRESSURE: 1799 19575.7 8.65944 27.3357 38.3589 19524.9 78.6844 33.1654 78.3843 19624.3 GPRESSURE: 1799 -1706.83 -60.4311 7.2298 -45.5326 -2023.36 -2.75994 -21.1963 23.8079 -2233.54 ENERGY: 1799 168.4083 553.1505 1693.3632 17.6750 -257688.1527 26097.3446 56.3287 0.0000 0.0000 -229101.8823 0.0000 -229101.8823 -229101.8823 0.0000 19574.9843 -1987.9093 609237.9502 19574.9843 -1987.9093 LINE MINIMIZER BRACKET: DX 0.00112979 0.00161168 DU -16.8061 34.2033 DUDX -29756.1 9.75819 42514.6 LINE MINIMIZER REDUCING GRADIENT FROM 27047.2 TO 27.0472 PRESSURE: 1800 19564.1 17.5189 28.7877 47.0879 19555.8 85.1035 33.8713 85.0287 19633.2 GPRESSURE: 1800 -1729.32 -51.4601 11.0532 -38.2459 -2003.05 3.527 -23.5606 34.989 -2248.57 TIMING: 1800 CPU: 5.83724, 0.00315681/step Wall: 5.83724, 0.00315681/step, 0.000175378 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 192.6123 559.9635 1694.0078 19.7203 -257736.1195 26115.5640 56.3042 0.0000 0.0000 -229097.9475 0.0000 -229097.9475 -229097.9475 0.0000 19584.3580 -1993.6454 609237.9502 19584.3580 -1993.6454 LINE MINIMIZER BRACKET: DX 0 0.00282533 DU 0 3.93485 DUDX -27047.2 -27047.2 29743.1 PRESSURE: 1801 19571.2 12.6034 27.8906 42.2408 19540 81.8016 33.3654 81.6058 19629.2 GPRESSURE: 1801 -1714.36 -57.1177 9.38426 -43.1107 -2014.43 0.412762 -23.2562 31.3827 -2240.68 ENERGY: 1801 169.0538 551.2911 1693.3595 18.0504 -257712.7791 26104.6879 56.2905 0.0000 0.0000 -229120.0459 0.0000 -229120.0459 -229120.0459 0.0000 19580.1364 -1989.8263 609237.9502 19580.1364 -1989.8263 LINE MINIMIZER BRACKET: DX 0.00134349 0.00148184 DU -18.1636 22.0985 DUDX -27047.2 -2.76104 29743.1 LINE MINIMIZER REDUCING GRADIENT FROM 28625.2 TO 28.6252 PRESSURE: 1802 19622.2 12.3845 34.9654 41.9022 19536.9 94.8132 39.594 94.8202 19645.9 GPRESSURE: 1802 -1674.69 -57.7006 18.2877 -46.7873 -2032.73 7.78464 -15.7733 36.7922 -2243.94 ENERGY: 1802 187.1132 572.6678 1692.5295 19.3678 -257761.7118 26119.7784 56.2331 0.0000 0.0000 -229114.0220 0.0000 -229114.0220 -229114.0220 0.0000 19601.6827 -1983.7895 609237.9502 19601.6827 -1983.7895 LINE MINIMIZER BRACKET: DX 0 0.00254096 DU 0 6.02399 DUDX -28625.2 -28625.2 33337.6 PRESSURE: 1803 19595.6 12.5323 30.9652 42.1156 19539.2 87.798 36.049 87.6962 19637.6 GPRESSURE: 1803 -1695 -57.4336 13.3163 -44.8684 -2022.23 3.85154 -19.986 33.8865 -2241.68 ENERGY: 1803 166.0459 556.1591 1692.7957 18.3821 -257736.9719 26110.4984 56.2425 0.0000 0.0000 -229136.8483 0.0000 -229136.8483 -229136.8483 0.0000 19590.8012 -1986.3004 609237.9502 19590.8012 -1986.3004 LINE MINIMIZER BRACKET: DX 0.00117331 0.00136765 DU -16.8023 22.8263 DUDX -28625.2 -22.9046 33337.6 LINE MINIMIZER REDUCING GRADIENT FROM 24659.9 TO 24.6599 PRESSURE: 1804 19579.4 15.1037 30.7197 44.5205 19560.2 92.036 35.5885 91.9532 19664.7 GPRESSURE: 1804 -1724.4 -51.3473 12.5868 -44.545 -2003.86 2.67946 -24.9785 32.6238 -2216.02 ENERGY: 1804 193.4139 566.7881 1692.3624 18.8754 -257790.0836 26128.6866 56.1995 0.0000 0.0000 -229133.7578 0.0000 -229133.7578 -229133.7578 0.0000 19601.4614 -1981.4245 609237.9502 19601.4614 -1981.4245 LINE MINIMIZER BRACKET: DX 0 0.00282008 DU 0 3.09052 DUDX -24659.9 -24659.9 26751.1 PRESSURE: 1805 19588.8 13.869 30.9202 43.3708 19549.9 89.7526 35.901 89.6603 19651.1 GPRESSURE: 1805 -1708.06 -54.4716 13.0064 -44.653 -2012.79 3.25854 -22.3658 33.1886 -2228.7 ENERGY: 1805 168.8972 556.8267 1692.3961 17.9502 -257763.9197 26118.1427 56.1988 0.0000 0.0000 -229153.5081 0.0000 -229153.5081 -229153.5081 0.0000 19596.6076 -1983.1826 609237.9502 19596.6076 -1983.1826 LINE MINIMIZER BRACKET: DX 0.00135004 0.00147003 DU -16.6598 19.7503 DUDX -24659.9 -14.1668 26751.1 LINE MINIMIZER REDUCING GRADIENT FROM 27086.8 TO 27.0868 PRESSURE: 1806 19597 13.3468 25.2457 42.583 19527.6 93.6397 30.6724 93.4393 19653.2 GPRESSURE: 1806 -1689.68 -50.1694 7.53769 -45.9244 -2028.04 7.76159 -28.5931 34.485 -2219.32 ENERGY: 1806 191.4988 562.0933 1692.2643 18.9183 -257816.7891 26140.8958 56.1896 0.0000 0.0000 -229154.9290 0.0000 -229154.9290 -229154.9290 0.0000 19592.6108 -1979.0131 609237.9502 19592.6108 -1979.0131 PRESSURE: 1807 19599.8 14.8878 19.3016 43.8598 19502.3 97.5966 25.1746 97.2849 19650.3 GPRESSURE: 1807 -1677.1 -44.3327 1.49896 -45.644 -2047.51 12.2103 -35.4018 35.8129 -2215.19 ENERGY: 1807 290.1456 597.9100 1693.6637 23.3696 -257857.3340 26172.3614 56.3143 0.0000 0.0000 -229023.5694 0.0000 -229023.5694 -229023.5694 0.0000 19584.1380 -1979.9335 609237.9502 19584.1380 -1979.9335 LINE MINIMIZER BRACKET: DX 0.00249481 0.00249481 DU -1.42098 131.36 DUDX -27086.8 25992.5 79456.6 PRESSURE: 1808 19593.7 13.3444 28.0639 42.7109 19538.9 91.7131 33.2718 91.5643 19652.8 GPRESSURE: 1808 -1697.92 -52.4853 10.3102 -45.4968 -2020.02 5.5643 -25.4604 33.8569 -2223.25 ENERGY: 1808 170.9583 555.6693 1692.1368 18.0196 -257792.4391 26128.7098 56.1774 0.0000 0.0000 -229170.7678 0.0000 -229170.7678 -229170.7678 0.0000 19595.1419 -1980.3991 609237.9502 19595.1419 -1980.3991 LINE MINIMIZER BRACKET: DX 0.00127415 0.00122066 DU -17.2598 15.8388 DUDX -27086.8 -48.3117 25992.5 PRESSURE: 1809 19594.1 13.3216 27.7759 42.6764 19537.8 91.9079 33.007 91.7545 19652.9 GPRESSURE: 1809 -1697.04 -52.2684 10.0291 -45.558 -2020.77 5.78808 -25.773 33.9253 -2222.81 ENERGY: 1809 172.1936 555.9790 1692.1330 18.0725 -257794.9936 26129.8272 56.1772 0.0000 0.0000 -229170.6110 0.0000 -229170.6110 -229170.6110 0.0000 19594.9358 -1980.2059 609237.9502 19594.9358 -1980.2059 LINE MINIMIZER BRACKET: DX 0.00127415 0.000122066 DU -17.2598 0.156801 DUDX -27086.8 -48.3117 2549.9 PRESSURE: 1810 19593.8 13.3506 28.0264 42.7176 19538.8 91.7284 33.2372 91.5802 19652.8 GPRESSURE: 1810 -1697.84 -52.4527 10.2682 -45.4912 -2020.1 5.58106 -25.4982 33.8606 -2223.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 171.0736 555.6970 1692.1363 18.0246 -257792.7052 26128.8137 56.1774 0.0000 0.0000 -229170.7827 0.0000 -229170.7827 -229170.7827 0.0000 19595.1186 -1980.3825 609237.9502 19595.1186 -1980.3825 LINE MINIMIZER BRACKET: DX 1.22066e-05 0.000109859 DU -0.0148118 0.171613 DUDX -48.3117 211.64 2549.9 PRESSURE: 1811 19593.8 13.3524 28.0298 42.7187 19538.8 91.7264 33.2402 91.5767 19652.8 GPRESSURE: 1811 -1697.84 -52.4531 10.2701 -45.4919 -2020.08 5.57846 -25.4955 33.8581 -2223.21 ENERGY: 1811 171.0620 555.6942 1692.1363 18.0241 -257792.6617 26128.8049 56.1774 0.0000 0.0000 -229170.7628 0.0000 -229170.7628 -229170.7628 0.0000 19595.1248 -1980.3795 609237.9502 19595.1248 -1980.3795 LINE MINIMIZER BRACKET: DX 1.22066e-06 0.000109859 DU -0.0198827 0.171613 DUDX 185.795 211.64 2549.9 PRESSURE: 1812 19593.8 13.3511 28.0263 42.7176 19538.8 91.7284 33.2373 91.5804 19652.8 GPRESSURE: 1812 -1697.84 -52.4522 10.2681 -45.4913 -2020.1 5.58107 -25.4981 33.8608 -2223.21 ENERGY: 1812 171.0736 555.6970 1692.1363 18.0246 -257792.7050 26128.8135 56.1774 0.0000 0.0000 -229170.7827 0.0000 -229170.7827 -229170.7827 0.0000 19595.1185 -1980.3826 609237.9502 19595.1185 -1980.3826 LINE MINIMIZER REDUCING GRADIENT FROM 29847.2 TO 29.8472 PRESSURE: 1813 19581.7 19.2273 26.8791 48.1304 19528.8 91.2604 32.8231 91.0152 19639.5 GPRESSURE: 1813 -1712.79 -41.2887 6.52485 -38.9969 -2025.91 8.76721 -25.4555 31.8239 -2235.13 ENERGY: 1813 179.9147 558.0399 1692.5587 18.5831 -257839.8037 26151.0732 56.2120 0.0000 0.0000 -229183.4222 0.0000 -229183.4222 -229183.4222 0.0000 19583.3412 -1991.2761 609237.9502 19583.3412 -1991.2761 PRESSURE: 1814 19565.9 24.8775 24.2416 53.3159 19516.7 90.3502 30.915 90.0071 19623.8 GPRESSURE: 1814 -1731.13 -30.2802 1.72169 -32.5479 -2033.37 10.9942 -26.1176 29.0951 -2250.46 ENERGY: 1814 245.6632 586.5693 1694.0884 21.9116 -257874.0003 26181.0958 56.3755 0.0000 0.0000 -229088.2965 0.0000 -229088.2965 -229088.2965 0.0000 19568.7988 -2004.9865 609237.9502 19568.7988 -2004.9865 LINE MINIMIZER BRACKET: DX 0.00221783 0.00221783 DU -12.6395 95.1256 DUDX -29847.2 18605 67576.5 PRESSURE: 1815 19586.8 16.9939 27.4851 46.0731 19532.8 91.4845 33.1478 91.2766 19644.9 GPRESSURE: 1815 -1706.68 -45.5417 8.07778 -41.4884 -2023.51 7.64264 -25.4097 32.6872 -2230.15 ENERGY: 1815 169.8279 554.0406 1692.2633 18.0423 -257823.3546 26141.6576 56.1834 0.0000 0.0000 -229191.3395 0.0000 -229191.3395 -229191.3395 0.0000 19588.1744 -1986.7812 609237.9502 19588.1744 -1986.7812 LINE MINIMIZER BRACKET: DX 0.00136894 0.000848887 DU -20.5568 7.91738 DUDX -29847.2 -33.8304 18605 PRESSURE: 1816 19586.3 17.2065 27.433 46.2682 19532.5 91.4688 33.1256 91.2564 19644.4 GPRESSURE: 1816 -1707.26 -45.1277 7.92927 -41.2519 -2023.71 7.76631 -25.4105 32.6102 -2230.62 ENERGY: 1816 170.4617 554.2658 1692.2854 18.0780 -257825.0091 26142.5515 56.1854 0.0000 0.0000 -229191.1813 0.0000 -229191.1813 -229191.1813 0.0000 19587.7214 -1987.2004 609237.9502 19587.7214 -1987.2004 LINE MINIMIZER BRACKET: DX 0.00136894 8.48887e-05 DU -20.5568 0.15826 DUDX -29847.2 -33.8304 1823.89 PRESSURE: 1817 19586.8 17.0176 27.4842 46.0943 19532.8 91.4937 33.1509 91.2845 19644.8 GPRESSURE: 1817 -1706.73 -45.498 8.06752 -41.4653 -2023.51 7.67113 -25.4052 32.6861 -2230.18 ENERGY: 1817 169.8875 554.0614 1692.2654 18.0457 -257823.4229 26141.7472 56.1836 0.0000 0.0000 -229191.2321 0.0000 -229191.2321 -229191.2321 0.0000 19588.1447 -1986.8071 609237.9502 19588.1447 -1986.8071 LINE MINIMIZER BRACKET: DX 0.00136894 8.48887e-06 DU -20.5568 0.107396 DUDX -29847.2 -33.8304 151.932 PRESSURE: 1818 19586.8 16.9969 27.4884 46.0753 19532.9 91.4908 33.1505 91.2824 19644.9 GPRESSURE: 1818 -1706.68 -45.5376 8.08232 -41.484 -2023.5 7.64831 -25.4072 32.6931 -2230.14 ENERGY: 1818 169.8338 554.0426 1692.2635 18.0426 -257823.3050 26141.6665 56.1835 0.0000 0.0000 -229191.2725 0.0000 -229191.2725 -229191.2725 0.0000 19588.1809 -1986.7745 609237.9502 19588.1809 -1986.7745 LINE MINIMIZER BRACKET: DX 0.00136894 8.48887e-07 DU -20.5568 0.0670748 DUDX -29847.2 -33.8304 -15.1043 PRESSURE: 1819 19586.8 16.9938 27.4851 46.073 19532.8 91.4844 33.1478 91.2763 19644.9 GPRESSURE: 1819 -1706.68 -45.5418 8.07777 -41.4886 -2023.51 7.64255 -25.4098 32.6869 -2230.15 ENERGY: 1819 169.8279 554.0406 1692.2633 18.0423 -257823.3541 26141.6576 56.1834 0.0000 0.0000 -229191.3391 0.0000 -229191.3391 -229191.3391 0.0000 19588.1745 -1986.7811 609237.9502 19588.1745 -1986.7811 LINE MINIMIZER REDUCING GRADIENT FROM 29123.3 TO 29.1233 PRESSURE: 1820 19618.4 19.7666 14.9656 48.4161 19516.3 82.8966 21.1446 82.3749 19641.5 GPRESSURE: 1820 -1690.97 -44.8922 -4.99544 -37.4137 -2046.68 1.06084 -34.6428 21.7952 -2234.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 186.5960 563.3368 1691.7484 18.7999 -257869.4088 26163.1676 56.2893 0.0000 0.0000 -229189.4708 0.0000 -229189.4708 -229189.4708 0.0000 19592.0717 -1990.8710 609237.9502 19592.0717 -1990.8710 LINE MINIMIZER BRACKET: DX 0 0.00230825 DU 0 1.86832 DUDX -29123.3 -29123.3 30724.5 PRESSURE: 1821 19603.3 18.2745 21.5009 47.1453 19525.2 87.4198 27.4146 87.0585 19643.9 GPRESSURE: 1821 -1700.93 -46.0732 1.43946 -39.1621 -2033.35 5.5177 -30.6692 26.3378 -2229.52 ENERGY: 1821 167.4702 554.8339 1691.8702 18.0737 -257847.3220 26151.2437 56.2146 0.0000 0.0000 -229207.6156 0.0000 -229207.6156 -229207.6156 0.0000 19590.7929 -1987.9315 609237.9502 19590.7929 -1987.9315 LINE MINIMIZER BRACKET: DX 0.00112292 0.00118534 DU -16.2765 18.1448 DUDX -29123.3 -49.429 30724.5 PRESSURE: 1822 19604.9 18.426 20.8662 47.2748 19524.3 86.9845 26.8054 86.6088 19643.7 GPRESSURE: 1822 -1699.83 -45.9502 0.815208 -38.9801 -2034.64 5.09795 -31.0482 25.9061 -2230 ENERGY: 1822 168.3825 555.3303 1691.8445 18.1146 -257849.6831 26152.3568 56.2202 0.0000 0.0000 -229207.4342 0.0000 -229207.4342 -229207.4342 0.0000 19590.9866 -1988.1566 609237.9502 19590.9866 -1988.1566 LINE MINIMIZER BRACKET: DX 0.00112292 0.000118534 DU -16.2765 0.181434 DUDX -29123.3 -49.429 3024.18 PRESSURE: 1823 19603.5 18.2837 21.436 47.1526 19525.1 87.3717 27.3513 87.0084 19643.9 GPRESSURE: 1823 -1700.82 -46.0661 1.37776 -39.1508 -2033.46 5.47173 -30.7081 26.2884 -2229.55 ENERGY: 1823 167.5514 554.8800 1691.8675 18.0775 -257847.5297 26151.3580 56.2152 0.0000 0.0000 -229207.5802 0.0000 -229207.5802 -229207.5802 0.0000 19590.8209 -1987.9451 609237.9502 19590.8209 -1987.9451 LINE MINIMIZER BRACKET: DX 0.00112292 1.18534e-05 DU -16.2765 0.0354321 DUDX -29123.3 -49.429 257.8 PRESSURE: 1824 19603.3 18.2777 21.4947 47.1486 19525.2 87.421 27.4081 87.0602 19643.9 GPRESSURE: 1824 -1700.92 -46.0689 1.43367 -39.1548 -2033.36 5.51953 -30.6725 26.3392 -2229.52 ENERGY: 1824 167.4782 554.8385 1691.8699 18.0741 -257847.3346 26151.2525 56.2147 0.0000 0.0000 -229207.6067 0.0000 -229207.6067 -229207.6067 0.0000 19590.7957 -1987.9329 609237.9502 19590.7957 -1987.9329 LINE MINIMIZER BRACKET: DX 0.00112292 1.18534e-06 DU -16.2765 0.00887756 DUDX -29123.3 -49.429 -18.6755 PRESSURE: 1825 19603.3 18.2743 21.5008 47.1453 19525.2 87.4199 27.4145 87.0585 19643.9 GPRESSURE: 1825 -1700.93 -46.0734 1.43932 -39.1622 -2033.35 5.51777 -30.6693 26.3379 -2229.52 ENERGY: 1825 167.4702 554.8339 1691.8702 18.0737 -257847.3219 26151.2437 56.2146 0.0000 0.0000 -229207.6155 0.0000 -229207.6155 -229207.6155 0.0000 19590.7927 -1987.9317 609237.9502 19590.7927 -1987.9317 LINE MINIMIZER REDUCING GRADIENT FROM 26772.2 TO 26.7722 PRESSURE: 1826 19619.6 10.1155 35.4332 38.7692 19564.8 88.8939 41.533 87.8988 19671.3 GPRESSURE: 1826 -1701.6 -58.6393 21.4255 -49.5198 -2003.51 10.6676 -2.76539 29.5288 -2217.26 ENERGY: 1826 193.3058 559.3897 1692.3389 19.0075 -257898.5503 26168.6615 56.3186 0.0000 0.0000 -229209.5283 0.0000 -229209.5283 -229209.5283 0.0000 19618.5786 -1974.1236 609237.9502 19618.5786 -1974.1236 PRESSURE: 1827 19629.5 3.15374 47.6277 31.5913 19600.8 91.2795 53.9138 89.6494 19692.9 GPRESSURE: 1827 -1708.22 -69.1539 39.8729 -57.9082 -1978.47 15.8988 23.7634 33.0877 -2212.06 ENERGY: 1827 291.9853 597.2391 1694.7442 24.6547 -257936.1958 26193.3946 56.5885 0.0000 0.0000 -229077.5893 0.0000 -229077.5893 -229077.5893 0.0000 19641.0321 -1966.2513 609237.9502 19641.0321 -1966.2513 LINE MINIMIZER BRACKET: DX 0.00257154 0.00257154 DU -1.91286 131.939 DUDX -26772.2 25240.2 77295.8 PRESSURE: 1828 19612.5 13.9312 28.8995 42.6892 19546 88.0813 34.908 87.3945 19658.7 GPRESSURE: 1828 -1700.49 -52.7731 11.9276 -44.7179 -2017.41 8.17398 -16.1426 27.9362 -2222.35 ENERGY: 1828 171.6339 553.0148 1691.8514 17.9732 -257875.3979 26159.3226 56.2473 0.0000 0.0000 -229225.3547 0.0000 -229225.3547 -229225.3547 0.0000 19605.7500 -1980.0816 609237.9502 19605.7500 -1980.0816 LINE MINIMIZER BRACKET: DX 0.00132258 0.00124896 DU -17.7392 15.8263 DUDX -26772.2 -46.3368 25240.2 PRESSURE: 1829 19613.2 13.5295 29.5705 42.277 19547.9 88.1482 35.5881 87.4309 19660 GPRESSURE: 1829 -1700.55 -53.3903 12.8956 -45.2217 -2015.97 8.42007 -14.7945 28.0832 -2221.77 ENERGY: 1829 173.0260 553.2965 1691.8787 18.0271 -257877.8793 26160.1756 56.2527 0.0000 0.0000 -229225.2228 0.0000 -229225.2228 -229225.2228 0.0000 19607.0798 -1979.4316 609237.9502 19607.0798 -1979.4316 LINE MINIMIZER BRACKET: DX 0.00132258 0.000124896 DU -17.7392 0.131852 DUDX -26772.2 -46.3368 2480.04 PRESSURE: 1830 19612.5 13.8889 28.9613 42.6476 19546.2 88.0907 34.9721 87.3996 19658.8 GPRESSURE: 1830 -1700.51 -52.8405 12.0218 -44.7664 -2017.27 8.20286 -16.0112 27.9523 -2222.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 171.7654 553.0395 1691.8539 17.9781 -257875.7244 26159.4062 56.2478 0.0000 0.0000 -229225.4335 0.0000 -229225.4335 -229225.4335 0.0000 19605.8682 -1980.0319 609237.9502 19605.8682 -1980.0319 LINE MINIMIZER BRACKET: DX 1.24896e-05 0.000112407 DU -0.0788825 0.210734 DUDX -46.3368 206.527 2480.04 PRESSURE: 1831 19612.5 13.8901 28.9501 42.6487 19546.2 88.0873 34.9593 87.3958 19658.8 GPRESSURE: 1831 -1700.51 -52.8346 12.0066 -44.7666 -2017.29 8.19762 -16.033 27.947 -2222.31 ENERGY: 1831 171.7522 553.0370 1691.8536 17.9776 -257875.6840 26159.3954 56.2478 0.0000 0.0000 -229225.4205 0.0000 -229225.4205 -229225.4205 0.0000 19605.8569 -1980.0357 609237.9502 19605.8569 -1980.0357 LINE MINIMIZER BRACKET: DX 1.24896e-06 0.000112407 DU -0.013046 0.210734 DUDX 181.244 206.527 2480.04 PRESSURE: 1832 19612.5 13.8886 28.9616 42.6476 19546.2 88.0904 34.9722 87.3994 19658.8 GPRESSURE: 1832 -1700.51 -52.8408 12.0221 -44.7663 -2017.27 8.20259 -16.0111 27.9521 -2222.31 ENERGY: 1832 171.7654 553.0395 1691.8539 17.9781 -257875.7234 26159.4063 56.2478 0.0000 0.0000 -229225.4324 0.0000 -229225.4324 -229225.4324 0.0000 19605.8681 -1980.0321 609237.9502 19605.8681 -1980.0321 LINE MINIMIZER REDUCING GRADIENT FROM 26000.8 TO 26.0008 PRESSURE: 1833 19645.3 9.8401 10.2057 38.2394 19559.5 87.8092 16.5834 86.6014 19670.8 GPRESSURE: 1833 -1677.13 -59.7058 -17.3279 -47.9823 -2007.9 12.9504 -34.441 29.1094 -2225.96 ENERGY: 1833 192.8134 565.6445 1692.4060 18.7688 -257928.1433 26179.4400 56.2683 0.0000 0.0000 -229222.8023 0.0000 -229222.8023 -229222.8023 0.0000 19625.2039 -1970.3319 609237.9502 19625.2039 -1970.3319 LINE MINIMIZER BRACKET: DX 0 0.00274846 DU 0 2.63009 DUDX -26000.8 -26000.8 27836.1 PRESSURE: 1834 19629.1 11.6987 20.2757 40.2843 19553.1 87.7334 26.4627 86.793 19665.6 GPRESSURE: 1834 -1688.46 -56.3524 -1.78588 -46.5159 -2012.22 10.3543 -24.5862 28.3827 -2223.08 ENERGY: 1834 171.4148 554.5201 1691.9396 18.0354 -257902.7803 26168.0607 56.2335 0.0000 0.0000 -229242.5762 0.0000 -229242.5762 -229242.5762 0.0000 19615.9293 -1974.5890 609237.9502 19615.9293 -1974.5890 LINE MINIMIZER BRACKET: DX 0.00132545 0.00142301 DU -17.1438 19.7739 DUDX -26000.8 -58.2252 27836.1 PRESSURE: 1835 19630.8 11.4922 19.2954 40.0594 19553.8 87.719 25.5024 86.7541 19666.2 GPRESSURE: 1835 -1687.26 -56.7047 -3.31859 -46.6785 -2011.75 10.6033 -25.5449 28.4451 -2223.3 ENERGY: 1835 172.5405 555.1878 1691.9694 18.0773 -257905.5579 26169.0979 56.2346 0.0000 0.0000 -229242.4503 0.0000 -229242.4503 -229242.4503 0.0000 19616.9132 -1974.1053 609237.9502 19616.9132 -1974.1053 LINE MINIMIZER BRACKET: DX 0.00132545 0.000142301 DU -17.1438 0.12589 DUDX -26000.8 -58.2252 2729.35 PRESSURE: 1836 19629.2 11.6791 20.1819 40.2633 19553.2 87.732 26.3725 86.7915 19665.7 GPRESSURE: 1836 -1688.35 -56.3854 -1.93576 -46.5301 -2012.18 10.38 -24.6775 28.3939 -2223.12 ENERGY: 1836 171.5172 554.5824 1691.9424 18.0392 -257903.1061 26168.1612 56.2336 0.0000 0.0000 -229242.6300 0.0000 -229242.6300 -229242.6300 0.0000 19616.0191 -1974.5498 609237.9502 19616.0191 -1974.5498 LINE MINIMIZER BRACKET: DX 1.42301e-05 0.000128071 DU -0.0537642 0.179654 DUDX -58.2252 220.512 2729.35 PRESSURE: 1837 19629.2 11.6762 20.1868 40.2593 19553.2 87.7336 26.3772 86.7917 19665.7 GPRESSURE: 1837 -1688.37 -56.3872 -1.9255 -46.5359 -2012.19 10.3799 -24.6744 28.3905 -2223.11 ENERGY: 1837 171.5069 554.5761 1691.9422 18.0388 -257903.0877 26168.1489 56.2336 0.0000 0.0000 -229242.6412 0.0000 -229242.6412 -229242.6412 0.0000 19616.0073 -1974.5570 609237.9502 19616.0073 -1974.5570 LINE MINIMIZER BRACKET: DX 1.28071e-05 1.42301e-06 DU -0.0649983 0.0112342 DUDX -58.2252 192.686 220.512 PRESSURE: 1838 19629.2 11.6806 20.193 40.2633 19553.2 87.7346 26.3837 86.7931 19665.7 GPRESSURE: 1838 -1688.38 -56.3841 -1.91431 -46.5303 -2012.19 10.3796 -24.6667 28.3934 -2223.11 ENERGY: 1838 171.4976 554.5705 1691.9419 18.0385 -257903.0519 26168.1466 56.2336 0.0000 0.0000 -229242.6233 0.0000 -229242.6233 -229242.6233 0.0000 19615.9999 -1974.5592 609237.9502 19615.9999 -1974.5592 LINE MINIMIZER BRACKET: DX 1.28071e-06 1.42301e-06 DU -0.0179688 0.0112342 DUDX 167.675 192.686 220.512 PRESSURE: 1839 19629.2 11.6763 20.1868 40.2591 19553.2 87.7335 26.3771 86.7918 19665.7 GPRESSURE: 1839 -1688.37 -56.387 -1.92551 -46.536 -2012.19 10.3798 -24.6745 28.3907 -2223.11 ENERGY: 1839 171.5069 554.5761 1691.9422 18.0388 -257903.0875 26168.1489 56.2336 0.0000 0.0000 -229242.6410 0.0000 -229242.6410 -229242.6410 0.0000 19616.0072 -1974.5571 609237.9502 19616.0072 -1974.5571 LINE MINIMIZER REDUCING GRADIENT FROM 30461.3 TO 30.4613 PRESSURE: 1840 19621.6 21.8892 26.64 50.0926 19555.8 85.2014 33.1092 83.7969 19679.8 GPRESSURE: 1840 -1699.92 -49.8961 -2.3061 -27.2971 -2011.35 7.75295 -17.0273 27.3275 -2206.91 TIMING: 1840 CPU: 5.96301, 0.0031442/step Wall: 5.96301, 0.0031442/step, 0.000139742 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 187.7570 567.9994 1692.2073 17.9148 -257952.8271 26189.8644 56.2225 0.0000 0.0000 -229240.8617 0.0000 -229240.8617 -229240.8617 0.0000 19619.0813 -1972.7255 609237.9502 19619.0813 -1972.7255 LINE MINIMIZER BRACKET: DX 0 0.00245694 DU 0 1.77933 DUDX -30461.3 -30461.3 31998.3 PRESSURE: 1841 19626.4 16.7246 23.4724 45.1233 19555 86.5054 29.7988 85.3373 19673.2 GPRESSURE: 1841 -1691.97 -54.0197 -1.80151 -37.5862 -2012.52 8.78646 -19.8915 28.0203 -2213.41 ENERGY: 1841 168.6648 556.5803 1691.8160 17.6464 -257929.4509 26177.6093 56.2056 0.0000 0.0000 -229260.9285 0.0000 -229260.9285 -229260.9285 0.0000 19618.1771 -1972.6325 609237.9502 19618.1771 -1972.6325 LINE MINIMIZER BRACKET: DX 0.00119994 0.001257 DU -18.2875 20.0668 DUDX -30461.3 -6.83419 31998.3 LINE MINIMIZER REDUCING GRADIENT FROM 27932.7 TO 27.9327 PRESSURE: 1842 19626.3 10.2062 16.7893 38.4679 19549.8 90.5329 23.3627 88.8819 19659.5 GPRESSURE: 1842 -1689.91 -61.5338 -9.5584 -44.8874 -2017.04 12.8683 -26.657 29.8583 -2221.12 ENERGY: 1842 181.3871 565.5633 1692.7483 19.1807 -257975.7974 26199.4858 56.2253 0.0000 0.0000 -229261.2069 0.0000 -229261.2069 -229261.2069 0.0000 19611.8850 -1976.0253 609237.9502 19611.8850 -1976.0253 PRESSURE: 1843 19618.6 2.75431 9.01057 30.8813 19540.9 94.5898 15.834 92.4549 19641.9 GPRESSURE: 1843 -1696.59 -70.3702 -18.3502 -53.3656 -2025.44 16.3225 -34.2874 31.0074 -2232.11 ENERGY: 1843 271.5477 610.3880 1696.2695 25.9394 -258005.2845 26230.2260 56.4422 0.0000 0.0000 -229114.4717 0.0000 -229114.4717 -229114.4717 0.0000 19600.4805 -1984.7162 609237.9502 19600.4805 -1984.7162 LINE MINIMIZER BRACKET: DX 0.00263162 0.00263162 DU -0.278378 146.735 DUDX -27932.7 27778 83769.2 PRESSURE: 1844 19627.4 13.5304 20.2511 41.8595 19552.9 88.5345 26.6998 87.1245 19666.8 GPRESSURE: 1844 -1689.75 -57.6603 -5.57611 -41.1183 -2014.27 10.9302 -23.1943 28.9978 -2216.85 ENERGY: 1844 165.3603 556.5689 1691.9317 17.7758 -257954.8041 26187.5460 56.1909 0.0000 0.0000 -229279.4304 0.0000 -229279.4304 -229279.4304 0.0000 19615.6816 -1973.6254 609237.9502 19615.6816 -1973.6254 LINE MINIMIZER BRACKET: DX 0.0013208 0.00131082 DU -18.5019 18.2235 DUDX -27932.7 -56.6673 27778 PRESSURE: 1845 19627.3 13.2138 19.9128 41.5376 19552.6 88.7391 26.3754 87.3056 19666.1 GPRESSURE: 1845 -1689.67 -58.028 -5.96904 -41.4722 -2014.48 11.139 -23.5315 29.0968 -2217.24 ENERGY: 1845 166.0972 557.0618 1691.9822 17.8586 -257957.0671 26188.6446 56.1922 0.0000 0.0000 -229279.2305 0.0000 -229279.2305 -229279.2305 0.0000 19615.3673 -1973.7974 609237.9502 19615.3673 -1973.7974 LINE MINIMIZER BRACKET: DX 0.0013208 0.000131082 DU -18.5019 0.199872 DUDX -27932.7 -56.6673 2720.64 PRESSURE: 1846 19627.4 13.503 20.2206 41.8314 19552.8 88.5656 26.6718 87.153 19666.8 GPRESSURE: 1846 -1689.74 -57.6901 -5.6117 -41.1488 -2014.27 10.9663 -23.2244 29.0203 -2216.88 ENERGY: 1846 165.4253 556.6141 1691.9365 17.7835 -257954.9878 26187.6579 56.1910 0.0000 0.0000 -229279.3794 0.0000 -229279.3794 -229279.3794 0.0000 19615.6611 -1973.6320 609237.9502 19615.6611 -1973.6320 LINE MINIMIZER BRACKET: DX 0.0013208 1.31082e-05 DU -18.5019 0.0509482 DUDX -27932.7 -56.6673 221.071 PRESSURE: 1847 19627.4 13.5292 20.2484 41.8585 19552.9 88.5426 26.6968 87.1307 19666.8 GPRESSURE: 1847 -1689.75 -57.6612 -5.58071 -41.118 -2014.27 10.9362 -23.1985 29.0058 -2216.86 ENERGY: 1847 165.3667 556.5733 1691.9322 17.7765 -257954.8121 26187.5556 56.1909 0.0000 0.0000 -229279.4167 0.0000 -229279.4167 -229279.4167 0.0000 19615.6809 -1973.6251 609237.9502 19615.6809 -1973.6251 LINE MINIMIZER BRACKET: DX 0.0013208 1.31082e-06 DU -18.5019 0.0136775 DUDX -27932.7 -56.6673 -28.7913 PRESSURE: 1848 19627.4 13.5304 20.2509 41.8597 19552.9 88.5342 26.6998 87.1246 19666.8 GPRESSURE: 1848 -1689.75 -57.6602 -5.57629 -41.1181 -2014.27 10.9299 -23.1943 28.998 -2216.85 ENERGY: 1848 165.3603 556.5689 1691.9317 17.7758 -257954.8050 26187.5461 56.1909 0.0000 0.0000 -229279.4314 0.0000 -229279.4314 -229279.4314 0.0000 19615.6817 -1973.6252 609237.9502 19615.6817 -1973.6252 LINE MINIMIZER REDUCING GRADIENT FROM 25491.8 TO 25.4918 PRESSURE: 1849 19628.4 2.68108 22.5373 31.0794 19555.2 96.0706 29.071 94.1247 19644.4 GPRESSURE: 1849 -1697.87 -70.8706 -11.7097 -55.1551 -2016.4 20.9451 -16.9938 37.2102 -2247.63 ENERGY: 1849 194.4868 568.0242 1692.7763 19.5005 -258005.8455 26204.8994 56.2243 0.0000 0.0000 -229269.9340 0.0000 -229269.9340 -229269.9340 0.0000 19609.3381 -1987.2997 609237.9502 19609.3381 -1987.2997 LINE MINIMIZER BRACKET: DX 0 0.00284307 DU 0 9.49733 DUDX -25491.8 -25491.8 32173.3 PRESSURE: 1850 19628.8 8.82306 21.4613 37.1826 19554.6 92.0002 27.9491 90.3535 19657.9 GPRESSURE: 1850 -1692.37 -63.4019 -8.09923 -47.2231 -2014.35 15.4659 -20.2557 32.7382 -2229.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 166.8181 556.5849 1691.9791 18.1807 -257979.4342 26194.2931 56.1811 0.0000 0.0000 -229295.3971 0.0000 -229295.3971 -229295.3971 0.0000 19613.7763 -1978.7162 609237.9502 19613.7763 -1978.7162 LINE MINIMIZER BRACKET: DX 0.00125684 0.00158624 DU -15.9657 25.4631 DUDX -25491.8 -24.6599 32173.3 LINE MINIMIZER REDUCING GRADIENT FROM 26783.8 TO 26.7838 PRESSURE: 1851 19654 14.3818 22.6003 42.5835 19556.5 86.4749 29.4318 84.857 19673.3 GPRESSURE: 1851 -1681.87 -53.2138 -7.43458 -34.7095 -2018.73 10.8696 -21.4981 27.6996 -2220.44 ENERGY: 1851 192.5876 565.7134 1692.6071 19.1286 -258029.4097 26209.5326 56.2621 0.0000 0.0000 -229293.5784 0.0000 -229293.5784 -229293.5784 0.0000 19627.9391 -1973.6789 609237.9502 19627.9391 -1973.6789 LINE MINIMIZER BRACKET: DX 0 0.00269121 DU 0 1.81871 DUDX -26783.8 -26783.8 28204.5 PRESSURE: 1852 19642 11.5645 21.9833 39.8467 19556 89.1503 28.6387 87.5193 19666.2 GPRESSURE: 1852 -1686.42 -58.4599 -7.85509 -41.1845 -2016 13.1124 -20.9126 30.1739 -2224.21 ENERGY: 1852 169.5181 556.2314 1692.0431 18.2696 -258006.0824 26200.8190 56.1985 0.0000 0.0000 -229313.0027 0.0000 -229313.0027 -229313.0027 0.0000 19621.3885 -1975.5415 609237.9502 19621.3885 -1975.5415 LINE MINIMIZER BRACKET: DX 0.00131249 0.00137872 DU -17.6056 19.4243 DUDX -26783.8 7.42827 28204.5 LINE MINIMIZER REDUCING GRADIENT FROM 26988.8 TO 26.9888 PRESSURE: 1853 19656.1 1.22567 34.8719 29.2205 19559.8 85.9564 42.0188 84.9201 19681 GPRESSURE: 1853 -1685.89 -67.5506 7.96463 -52.002 -2019.91 8.96957 -14.0809 30.1919 -2219.6 ENERGY: 1853 193.2817 563.2051 1692.5187 18.6407 -258053.2664 26218.3698 56.3897 0.0000 0.0000 -229310.8607 0.0000 -229310.8607 -229310.8607 0.0000 19632.2793 -1975.1336 609237.9502 19632.2793 -1975.1336 LINE MINIMIZER BRACKET: DX 0 0.00262325 DU 0 2.14201 DUDX -26988.8 -26988.8 28704.9 PRESSURE: 1854 19649.8 6.60568 28.2612 34.748 19558.3 87.6408 35.1551 86.2975 19674 GPRESSURE: 1854 -1685.32 -62.8615 -0.181569 -46.4107 -2017.36 11.1228 -17.5972 30.2248 -2221.44 ENERGY: 1854 170.6512 555.8299 1691.9575 17.9406 -258031.2438 26208.3918 56.2681 0.0000 0.0000 -229330.2047 0.0000 -229330.2047 -229330.2047 0.0000 19627.3751 -1974.7065 609237.9502 19627.3751 -1974.7065 LINE MINIMIZER BRACKET: DX 0.0012731 0.00135014 DU -17.202 19.344 DUDX -26988.8 8.68324 28704.9 LINE MINIMIZER REDUCING GRADIENT FROM 28411.5 TO 28.4115 PRESSURE: 1855 19651.2 2.50463 14.9147 30.3081 19562 95.6404 22.1708 94.7783 19659.2 GPRESSURE: 1855 -1683.97 -65.8525 -10.4343 -53.4428 -2008.55 15.3052 -34.2631 37.6099 -2239.42 ENERGY: 1855 187.2917 562.0795 1693.0493 18.1453 -258072.9096 26225.9234 56.5029 0.0000 0.0000 -229329.9176 0.0000 -229329.9176 -229329.9176 0.0000 19624.1289 -1977.3115 609237.9502 19624.1289 -1977.3115 LINE MINIMIZER BRACKET: DX 0 0.0023703 DU 0 0.287128 DUDX -28411.5 -28411.5 28761.2 PRESSURE: 1856 19651.5 4.78828 21.5812 32.7624 19560.7 91.6858 28.6557 90.5833 19666.9 GPRESSURE: 1856 -1683.64 -64.1633 -5.37282 -49.7038 -2012.34 13.3191 -25.9459 34.0628 -2230.06 ENERGY: 1856 169.4517 555.1043 1692.2728 17.6658 -258054.0519 26216.2102 56.3641 0.0000 0.0000 -229346.9830 0.0000 -229346.9830 -229346.9830 0.0000 19626.4039 -1975.3482 609237.9502 19626.4039 -1975.3482 LINE MINIMIZER BRACKET: DX 0.00118012 0.00119018 DU -16.7784 17.0655 DUDX -28411.5 -0.594742 28761.2 LINE MINIMIZER REDUCING GRADIENT FROM 24162 TO 24.162 PRESSURE: 1857 19641.6 2.71262 23.9112 30.1589 19537 103.053 31.0688 101.646 19645.2 GPRESSURE: 1857 -1694.2 -71.2384 3.44639 -55.0285 -2033.83 23.8824 -20.8904 41.8757 -2248.77 ENERGY: 1857 185.0096 564.7856 1693.0361 18.5180 -258095.0526 26230.1213 56.6076 0.0000 0.0000 -229346.9745 0.0000 -229346.9745 -229346.9745 0.0000 19607.9424 -1992.2687 609237.9502 19607.9424 -1992.2687 LINE MINIMIZER BRACKET: DX 0 0.00264521 DU 0 0.0085183 DUDX -24162 -24162 24165.8 PRESSURE: 1858 19647.3 3.84735 22.6083 31.5568 19549.2 97.4311 29.7246 96.1761 19656.9 GPRESSURE: 1858 -1688.12 -67.6579 -1.11374 -52.3251 -2022.72 18.658 -23.5849 38.0074 -2238.65 ENERGY: 1858 168.9056 555.8483 1692.2692 17.6269 -258076.3604 26222.3293 56.4663 0.0000 0.0000 -229362.9148 0.0000 -229362.9148 -229362.9148 0.0000 19617.8106 -1983.1651 609237.9502 19617.8106 -1983.1651 LINE MINIMIZER BRACKET: DX 0.00132243 0.00132278 DU -15.9317 15.9402 DUDX -24162 -5.45676 24165.8 LINE MINIMIZER REDUCING GRADIENT FROM 23985.8 TO 23.9858 PRESSURE: 1859 19654.5 12.2875 22.5848 39.3252 19559.9 103.381 29.7027 101.224 19677.5 GPRESSURE: 1859 -1684.03 -63.9694 0.500361 -41.3346 -2008.89 27.8412 -23.2262 41.9686 -2218.75 ENERGY: 1859 190.0456 565.2483 1692.3912 19.5618 -258115.4520 26233.3357 56.7289 0.0000 0.0000 -229358.1406 0.0000 -229358.1406 -229358.1406 0.0000 19630.6020 -1970.5556 609237.9502 19630.6020 -1970.5556 LINE MINIMIZER BRACKET: DX 0 0.00254586 DU 0 4.7742 DUDX -23985.8 -23985.8 27868.4 PRESSURE: 1860 19651.6 7.73152 22.3623 35.129 19554.8 100.269 29.4779 98.5947 19667 GPRESSURE: 1860 -1681.01 -64.1706 -0.0169232 -45.9379 -2019.79 23.101 -23.1045 37.8652 -2231.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 169.0913 556.4183 1692.1358 18.1949 -258096.2421 26226.7084 56.5723 0.0000 0.0000 -229377.1211 0.0000 -229377.1211 -229377.1211 0.0000 19624.4616 -1977.4197 609237.9502 19624.4616 -1977.4197 LINE MINIMIZER BRACKET: DX 0.00118063 0.00136524 DU -14.2063 18.9806 DUDX -23985.8 35.7927 27868.4 PRESSURE: 1861 19651.3 7.3442 22.3712 34.7743 19554.3 99.9964 29.4884 98.3642 19666 GPRESSURE: 1861 -1681.22 -64.3386 -0.0810383 -46.4399 -2020.43 22.6776 -23.112 37.6803 -2232.4 ENERGY: 1861 168.3242 556.0657 1692.1341 18.1126 -258094.3807 26226.2156 56.5605 0.0000 0.0000 -229376.9680 0.0000 -229376.9680 -229376.9680 0.0000 19623.8555 -1978.0171 609237.9502 19623.8555 -1978.0171 LINE MINIMIZER BRACKET: DX 0.000118063 0.00136524 DU -0.153109 18.9806 DUDX -2368.36 35.7927 27868.4 PRESSURE: 1862 19651.6 7.69912 22.3543 35.1002 19554.7 100.237 29.471 98.5661 19666.9 GPRESSURE: 1862 -1681.02 -64.178 -0.0327356 -45.9807 -2019.85 23.0529 -23.1116 37.8467 -2231.55 ENERGY: 1862 169.0071 556.3801 1692.1355 18.1864 -258096.0184 26226.6575 56.5711 0.0000 0.0000 -229377.0807 0.0000 -229377.0807 -229377.0807 0.0000 19624.4054 -1977.4744 609237.9502 19624.4054 -1977.4744 LINE MINIMIZER BRACKET: DX 1.18063e-05 0.00136524 DU -0.0404153 18.9806 DUDX -204.576 35.7927 27868.4 PRESSURE: 1863 19651.6 7.72686 22.3657 35.1242 19554.8 100.268 29.4835 98.595 19667 GPRESSURE: 1863 -1681.02 -64.1714 -0.0137043 -45.9455 -2019.79 23.0989 -23.0956 37.8659 -2231.47 ENERGY: 1863 169.0828 556.4144 1692.1357 18.1940 -258096.2446 26226.7046 56.5722 0.0000 0.0000 -229377.1407 0.0000 -229377.1407 -229377.1407 0.0000 19624.4529 -1977.4281 609237.9502 19624.4529 -1977.4281 LINE MINIMIZER BRACKET: DX 1.06256e-05 1.18063e-06 DU -0.0599824 0.0195671 DUDX -204.576 11.8542 35.7927 LINE MINIMIZER REDUCING GRADIENT FROM 23798.3 TO 23.7983 PRESSURE: 1864 19675.6 1.37252 29.9557 27.9993 19569.3 97.3807 37.0415 94.694 19673.8 GPRESSURE: 1864 -1663.89 -71.7336 6.15297 -50.3247 -2015.64 20.4836 -10.2705 34.652 -2233.99 ENERGY: 1864 182.4274 562.2820 1691.3931 19.2021 -258135.4698 26237.1031 56.7369 0.0000 0.0000 -229386.3252 0.0000 -229386.3252 -229386.3252 0.0000 19639.5884 -1971.1729 609237.9502 19639.5884 -1971.1729 PRESSURE: 1865 19694.9 -5.60797 38.8133 20.2475 19582.4 94.4363 45.8694 90.7378 19677.3 GPRESSURE: 1865 -1650.64 -79.9243 13.6012 -55.4705 -2012.75 17.9909 3.76651 31.5013 -2240.04 ENERGY: 1865 245.4060 593.5338 1692.6690 22.6271 -258160.9154 26253.2593 57.0113 0.0000 0.0000 -229296.4088 0.0000 -229296.4088 -229296.4088 0.0000 19651.5498 -1967.8103 609237.9502 19651.5498 -1967.8103 LINE MINIMIZER BRACKET: DX 0.00246532 0.00246532 DU -9.18452 89.9164 DUDX -23798.3 16311.2 56404.1 PRESSURE: 1866 19666.4 4.03691 26.6853 30.9788 19563.6 98.5442 33.785 96.2698 19671.4 GPRESSURE: 1866 -1670.38 -68.6053 3.45253 -48.4739 -2017.15 21.5094 -15.672 35.942 -2232.52 ENERGY: 1866 170.9762 556.8435 1691.4292 18.4958 -258121.1717 26232.2111 56.6566 0.0000 0.0000 -229394.5594 0.0000 -229394.5594 -229394.5594 0.0000 19633.8220 -1973.3492 609237.9502 19633.8220 -1973.3492 LINE MINIMIZER BRACKET: DX 0.00146185 0.00100347 DU -17.4187 8.23417 DUDX -23798.3 -32.9751 16311.2 PRESSURE: 1867 19667.4 3.77413 27.005 30.683 19564.2 98.4148 34.1015 96.1009 19671.7 GPRESSURE: 1867 -1669.7 -68.9129 3.71579 -48.6567 -2016.99 21.3912 -15.1385 35.8027 -2232.65 ENERGY: 1867 171.7501 557.1974 1691.4095 18.5482 -258122.7134 26232.6528 56.6638 0.0000 0.0000 -229394.4916 0.0000 -229394.4916 -229394.4916 0.0000 19634.4216 -1973.1115 609237.9502 19634.4216 -1973.1115 LINE MINIMIZER BRACKET: DX 0.00146185 0.000100347 DU -17.4187 0.0678243 DUDX -23798.3 -32.9751 1600.23 PRESSURE: 1868 19666.5 4.00706 26.7262 30.9449 19563.7 98.5321 33.8237 96.2522 19671.5 GPRESSURE: 1868 -1670.29 -68.6402 3.48705 -48.4959 -2017.12 21.5008 -15.6109 35.9263 -2232.52 ENERGY: 1868 171.0499 556.8770 1691.4271 18.5008 -258121.2836 26232.2608 56.6573 0.0000 0.0000 -229394.5108 0.0000 -229394.5108 -229394.5108 0.0000 19633.8973 -1973.3108 609237.9502 19633.8973 -1973.3108 LINE MINIMIZER BRACKET: DX 0.00146185 1.00347e-05 DU -17.4187 0.0485821 DUDX -23798.3 -32.9751 130.381 PRESSURE: 1869 19666.4 4.03762 26.6878 30.9781 19563.6 98.5373 33.7864 96.2613 19671.5 GPRESSURE: 1869 -1670.37 -68.6039 3.45556 -48.473 -2017.14 21.5025 -15.6671 35.9354 -2232.52 ENERGY: 1869 170.9835 556.8468 1691.4290 18.4963 -258121.1841 26232.2174 56.6567 0.0000 0.0000 -229394.5545 0.0000 -229394.5545 -229394.5545 0.0000 19633.8309 -1973.3438 609237.9502 19633.8309 -1973.3438 LINE MINIMIZER BRACKET: DX 0.00146185 1.00347e-06 DU -17.4187 0.00487785 DUDX -23798.3 -32.9751 -16.6333 PRESSURE: 1870 19666.4 4.03726 26.6858 30.9789 19563.6 98.5445 33.785 96.2698 19671.4 GPRESSURE: 1870 -1670.38 -68.6049 3.453 -48.4738 -2017.15 21.5097 -15.672 35.942 -2232.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 170.9762 556.8434 1691.4292 18.4958 -258121.1728 26232.2110 56.6566 0.0000 0.0000 -229394.5606 0.0000 -229394.5606 -229394.5606 0.0000 19633.8219 -1973.3492 609237.9502 19633.8219 -1973.3492 LINE MINIMIZER REDUCING GRADIENT FROM 29772.3 TO 29.7723 PRESSURE: 1871 19686.9 4.71707 14.1831 30.9621 19555 93.4641 20.9824 90.1251 19675.9 GPRESSURE: 1871 -1660.19 -63.4224 -7.38002 -44.0007 -2036.71 15.1864 -30.221 27.6676 -2235.3 ENERGY: 1871 178.6651 563.4739 1690.6704 18.8061 -258155.9334 26243.4681 56.8131 0.0000 0.0000 -229404.0366 0.0000 -229404.0366 -229404.0366 0.0000 19639.2880 -1977.4021 609237.9502 19639.2880 -1977.4021 PRESSURE: 1872 19702 4.96425 3.1396 30.5135 19545 88.0048 9.63748 83.6013 19677.8 GPRESSURE: 1872 -1654.26 -58.667 -17.0579 -40.273 -2057.77 8.43699 -43.6804 18.7047 -2241.09 ENERGY: 1872 240.4825 590.7369 1691.0347 20.7752 -258177.1223 26260.2026 57.0720 0.0000 0.0000 -229316.8185 0.0000 -229316.8185 -229316.8185 0.0000 19641.6044 -1984.3758 609237.9502 19641.6044 -1984.3758 LINE MINIMIZER BRACKET: DX 0.00193104 0.00193104 DU -9.47608 87.2182 DUDX -29772.3 19971 70194.5 PRESSURE: 1873 19679.3 4.50212 19.0285 31.0278 19558.6 95.547 25.9467 92.6355 19674.5 GPRESSURE: 1873 -1663.77 -65.4587 -3.1581 -45.6972 -2028.65 17.7628 -24.5028 31.0817 -2233.79 ENERGY: 1873 169.1013 558.3220 1690.8380 18.4805 -258143.5804 26238.3237 56.7380 0.0000 0.0000 -229411.7770 0.0000 -229411.7770 -229411.7770 0.0000 19637.4855 -1975.4032 609237.9502 19637.4855 -1975.4032 LINE MINIMIZER BRACKET: DX 0.00115597 0.000775072 DU -17.2164 7.74037 DUDX -29772.3 -68.9277 19971 PRESSURE: 1874 19680.1 4.52362 18.5287 31.0207 19558.3 95.3422 25.435 92.3878 19674.6 GPRESSURE: 1874 -1663.37 -65.2545 -3.59284 -45.5263 -2029.44 17.5112 -25.0848 30.7463 -2233.93 ENERGY: 1874 169.6658 558.6860 1690.8130 18.5010 -258144.9053 26238.8120 56.7448 0.0000 0.0000 -229411.6827 0.0000 -229411.6827 -229411.6827 0.0000 19637.6899 -1975.5795 609237.9502 19637.6899 -1975.5795 LINE MINIMIZER BRACKET: DX 0.00115597 7.75072e-05 DU -17.2164 0.0943392 DUDX -29772.3 -68.9277 1930.23 PRESSURE: 1875 19679.4 4.50362 18.9695 31.0255 19558.6 95.5349 25.8874 92.6186 19674.5 GPRESSURE: 1875 -1663.72 -65.44 -3.21363 -45.6833 -2028.72 17.7506 -24.5675 31.0551 -2233.81 ENERGY: 1875 169.1539 558.3569 1690.8354 18.4824 -258143.7113 26238.3814 56.7387 0.0000 0.0000 -229411.7627 0.0000 -229411.7627 -229411.7627 0.0000 19637.5105 -1975.4163 609237.9502 19637.5105 -1975.4163 LINE MINIMIZER BRACKET: DX 0.00115597 7.75072e-06 DU -17.2164 0.0143415 DUDX -29772.3 -68.9277 131.206 PRESSURE: 1876 19679.3 4.50072 19.0266 31.0248 19558.6 95.5476 25.9458 92.6358 19674.5 GPRESSURE: 1876 -1663.77 -65.4586 -3.15987 -45.6965 -2028.66 17.7663 -24.5045 31.0814 -2233.8 ENERGY: 1876 169.1066 558.3255 1690.8377 18.4807 -258143.6103 26238.3243 56.7381 0.0000 0.0000 -229411.7975 0.0000 -229411.7975 -229411.7975 0.0000 19637.4841 -1975.4078 609237.9502 19637.4841 -1975.4078 LINE MINIMIZER BRACKET: DX 7.75072e-07 6.97565e-06 DU -0.0204867 0.0348281 DUDX -68.9277 -48.6492 131.206 PRESSURE: 1877 19679.4 4.49679 19.0217 31.0219 19558.6 95.5511 25.9404 92.6381 19674.5 GPRESSURE: 1877 -1663.76 -65.4607 -3.16467 -45.6991 -2028.67 17.769 -24.5098 31.0819 -2233.79 ENERGY: 1877 169.1113 558.3286 1690.8375 18.4808 -258143.6094 26238.3329 56.7381 0.0000 0.0000 -229411.7802 0.0000 -229411.7802 -229411.7802 0.0000 19637.4891 -1975.4055 609237.9502 19637.4891 -1975.4055 LINE MINIMIZER BRACKET: DX 7.75072e-07 6.97565e-07 DU -0.0204867 0.0172999 DUDX -68.9277 -48.6492 -30.7129 PRESSURE: 1878 19679.3 4.50042 19.0266 31.0247 19558.6 95.5476 25.9458 92.636 19674.5 GPRESSURE: 1878 -1663.77 -65.459 -3.15989 -45.6965 -2028.66 17.7664 -24.5046 31.0817 -2233.8 ENERGY: 1878 169.1066 558.3255 1690.8377 18.4807 -258143.6103 26238.3243 56.7381 0.0000 0.0000 -229411.7975 0.0000 -229411.7975 -229411.7975 0.0000 19637.4840 -1975.4080 609237.9502 19637.4840 -1975.4080 LINE MINIMIZER REDUCING GRADIENT FROM 24173.3 TO 24.1733 PRESSURE: 1879 19647 12.7749 17.2112 38.6499 19575.5 101.609 23.8885 97.8756 19661.4 GPRESSURE: 1879 -1704.59 -58.8045 -3.3674 -33.2053 -2005.96 26.6707 -27.5309 38.377 -2250.13 ENERGY: 1879 180.6211 562.2304 1690.4629 17.7319 -258172.6716 26249.0290 56.9861 0.0000 0.0000 -229415.6102 0.0000 -229415.6102 -229415.6102 0.0000 19627.9524 -1986.8939 609237.9502 19627.9524 -1986.8939 PRESSURE: 1880 19608.5 19.9893 17.7608 45.2149 19589.3 106.964 24.1966 102.413 19645 GPRESSURE: 1880 -1754.4 -51.0651 -4.92159 -19.8842 -1986.24 36.7356 -31.8512 48.1254 -2265.21 TIMING: 1880 CPU: 6.08886, 0.00314623/step Wall: 6.08885, 0.00314623/step, 0.000104874 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 249.9679 590.0054 1692.0020 20.1345 -258188.6855 26265.1691 57.3496 0.0000 0.0000 -229314.0570 0.0000 -229314.0570 -229314.0570 0.0000 19614.3045 -2001.9475 609237.9502 19614.3045 -2001.9475 LINE MINIMIZER BRACKET: DX 0.00233664 0.00233664 DU -3.81267 101.553 DUDX -24173.3 20907 66177.7 PRESSURE: 1881 19662.8 9.08117 17.7568 35.2575 19568 98.8727 24.5457 95.5199 19667.9 GPRESSURE: 1881 -1687.73 -60.3558 -7.31233 -37.6436 -2015.99 24.7437 -30.2383 38.63 -2238.35 ENERGY: 1881 168.0806 557.4435 1690.3873 17.6780 -258160.8083 26243.4305 56.8567 0.0000 0.0000 -229426.9317 0.0000 -229426.9317 -229426.9317 0.0000 19632.8974 -1980.6904 609237.9502 19632.8974 -1980.6904 LINE MINIMIZER BRACKET: DX 0.0012529 0.00108374 DU -15.1342 11.3215 DUDX -24173.3 -55.4065 20907 PRESSURE: 1882 19661.3 9.46932 17.6891 35.6151 19568.8 99.1528 24.467 95.7628 19667.2 GPRESSURE: 1882 -1689.65 -60.0434 -7.3017 -37.0578 -2014.95 25.1601 -30.3645 38.9675 -2239.11 ENERGY: 1882 168.7742 557.6894 1690.3754 17.6525 -258162.1273 26243.9336 56.8685 0.0000 0.0000 -229426.8337 0.0000 -229426.8337 -229426.8337 0.0000 19632.4421 -1981.2354 609237.9502 19632.4421 -1981.2354 LINE MINIMIZER BRACKET: DX 0.0012529 0.000108374 DU -15.1342 0.097967 DUDX -24173.3 -55.4065 2036.8 PRESSURE: 1883 19662.7 9.12345 17.7572 35.2969 19568.1 98.8971 24.5457 95.5422 19667.8 GPRESSURE: 1883 -1687.94 -60.3217 -7.30133 -37.575 -2015.89 24.7823 -30.2452 38.6626 -2238.44 ENERGY: 1883 168.1443 557.4658 1690.3859 17.6752 -258160.9582 26243.4755 56.8578 0.0000 0.0000 -229426.9538 0.0000 -229426.9538 -229426.9538 0.0000 19632.8435 -1980.7537 609237.9502 19632.8435 -1980.7537 LINE MINIMIZER BRACKET: DX 1.08374e-05 9.75364e-05 DU -0.0220807 0.120048 DUDX -55.4065 153.861 2036.8 PRESSURE: 1884 19662.7 9.12127 17.753 35.294 19568.1 98.8924 24.5413 95.5377 19667.8 GPRESSURE: 1884 -1687.93 -60.3192 -7.30708 -37.5839 -2015.9 24.7777 -30.2488 38.6552 -2238.43 ENERGY: 1884 168.1379 557.4635 1690.3861 17.6754 -258160.9887 26243.4736 56.8577 0.0000 0.0000 -229426.9944 0.0000 -229426.9944 -229426.9944 0.0000 19632.8421 -1980.7546 609237.9502 19632.8421 -1980.7546 LINE MINIMIZER BRACKET: DX 9.75364e-06 1.08374e-06 DU -0.0627505 0.0406698 DUDX -55.4065 132.915 153.861 PRESSURE: 1885 19662.7 9.11512 17.7514 35.2888 19568.1 98.8951 24.5403 95.541 19667.8 GPRESSURE: 1885 -1687.91 -60.3259 -7.30842 -37.5913 -2015.91 24.7777 -30.2508 38.6594 -2238.43 ENERGY: 1885 168.1321 557.4615 1690.3862 17.6757 -258160.9658 26243.4648 56.8576 0.0000 0.0000 -229426.9879 0.0000 -229426.9879 -229426.9879 0.0000 19632.8462 -1980.7487 609237.9502 19632.8462 -1980.7487 LINE MINIMIZER BRACKET: DX 9.75364e-07 1.08374e-06 DU -0.00651348 0.0406698 DUDX 113.994 132.915 153.861 PRESSURE: 1886 19662.7 9.1217 17.7531 35.2941 19568.1 98.892 24.5413 95.5379 19667.8 GPRESSURE: 1886 -1687.93 -60.3188 -7.30706 -37.5838 -2015.9 24.7774 -30.2488 38.6553 -2238.43 ENERGY: 1886 168.1379 557.4635 1690.3861 17.6754 -258160.9884 26243.4736 56.8577 0.0000 0.0000 -229426.9941 0.0000 -229426.9941 -229426.9941 0.0000 19632.8419 -1980.7548 609237.9502 19632.8419 -1980.7548 LINE MINIMIZER REDUCING GRADIENT FROM 23790 TO 23.79 PRESSURE: 1887 19671.7 1.42476 26.3627 27.1163 19544 95.563 32.969 91.7479 19665.5 GPRESSURE: 1887 -1673.12 -74.603 3.82934 -49.0307 -2039.7 20.8088 -21.2913 36.9286 -2240.63 ENERGY: 1887 184.0314 563.0601 1690.6118 18.3810 -258191.2687 26251.1196 57.0568 0.0000 0.0000 -229427.0079 0.0000 -229427.0079 -229427.0079 0.0000 19627.0815 -1984.4842 609237.9502 19627.0815 -1984.4842 PRESSURE: 1888 19674.3 -6.49971 37.6006 18.708 19517.7 90.9496 44.0264 86.6776 19659 GPRESSURE: 1888 -1664.81 -88.9884 16.9782 -60.5812 -2066.3 15.478 -10.3512 33.3923 -2246.88 ENERGY: 1888 262.7356 593.2417 1692.8514 22.3683 -258208.7512 26264.5373 57.3740 0.0000 0.0000 -229315.6427 0.0000 -229315.6427 -229315.6427 0.0000 19616.9863 -1992.6631 609237.9502 19616.9863 -1992.6631 LINE MINIMIZER BRACKET: DX 0.00233859 0.00233859 DU -0.0138064 111.365 DUDX -23790 23809.9 71545.9 PRESSURE: 1889 19668 5.31327 21.7272 31.2441 19556.4 97.3765 28.4246 93.7911 19667.2 GPRESSURE: 1889 -1679.68 -67.4231 -1.99304 -43.2445 -2027.39 22.9494 -26.0199 38.0049 -2238.99 ENERGY: 1889 168.2247 557.1796 1690.2227 17.6197 -258177.6503 26246.6151 56.9425 0.0000 0.0000 -229440.8460 0.0000 -229440.8460 -229440.8460 0.0000 19630.5424 -1982.0191 609237.9502 19630.5424 -1982.0191 LINE MINIMIZER BRACKET: DX 0.00116959 0.00116901 DU -13.8519 13.8381 DUDX -23790 -45.0702 23809.9 PRESSURE: 1890 19668.5 4.91965 22.1616 30.8289 19555.2 97.2064 28.8495 93.5976 19667.1 GPRESSURE: 1890 -1678.94 -68.1474 -1.43468 -43.8234 -2028.6 22.7527 -25.5713 37.9117 -2239.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 169.0982 557.4889 1690.2365 17.6590 -258179.1904 26247.0152 56.9526 0.0000 0.0000 -229440.7400 0.0000 -229440.7400 -229440.7400 0.0000 19630.2465 -1982.2141 609237.9502 19630.2465 -1982.2141 LINE MINIMIZER BRACKET: DX 0.00116959 0.000116901 DU -13.8519 0.105933 DUDX -23790 -45.0702 2336.05 PRESSURE: 1891 19668.1 5.26421 21.7713 31.1926 19556.3 97.3596 28.4677 93.7719 19667.2 GPRESSURE: 1891 -1679.61 -67.5049 -1.93654 -43.3133 -2027.5 22.9298 -25.973 37.9955 -2239 ENERGY: 1891 168.3050 557.2078 1690.2238 17.6233 -258177.7880 26246.6480 56.9435 0.0000 0.0000 -229440.8366 0.0000 -229440.8366 -229440.8366 0.0000 19630.5162 -1982.0349 609237.9502 19630.5162 -1982.0349 LINE MINIMIZER BRACKET: DX 0.00116959 1.16901e-05 DU -13.8519 0.00931407 DUDX -23790 -45.0702 193.088 PRESSURE: 1892 19668.1 5.31224 21.7344 31.243 19556.4 97.3786 28.4321 93.7931 19667.2 GPRESSURE: 1892 -1679.66 -67.4256 -1.98452 -43.2499 -2027.4 22.9516 -26.0148 38.007 -2239.01 ENERGY: 1892 168.2326 557.1824 1690.2228 17.6201 -258177.6846 26246.6222 56.9426 0.0000 0.0000 -229440.8618 0.0000 -229440.8618 -229440.8618 0.0000 19630.5383 -1982.0225 609237.9502 19630.5383 -1982.0225 LINE MINIMIZER BRACKET: DX 1.16901e-06 1.05211e-05 DU -0.0158845 0.0251986 DUDX -45.0702 -21.1542 193.088 LINE MINIMIZER REDUCING GRADIENT FROM 23896 TO 23.896 PRESSURE: 1893 19661.2 13.4625 24.5 39.0307 19557.6 108.09 31.0874 104.359 19672.5 GPRESSURE: 1893 -1692.83 -56.5422 -5.31912 -35.4466 -2022.64 31.6016 -30.3235 56.164 -2231.81 ENERGY: 1893 179.9826 561.5789 1690.3305 18.4240 -258209.9618 26250.2173 56.9814 0.0000 0.0000 -229452.4471 0.0000 -229452.4471 -229452.4471 0.0000 19630.4120 -1982.4234 609237.9502 19630.4120 -1982.4234 PRESSURE: 1894 19650.5 21.6446 27.9599 46.8504 19556.9 117.426 34.4394 113.55 19676.5 GPRESSURE: 1894 -1709.39 -45.3608 -7.74586 -27.3491 -2019.84 38.8194 -33.8334 72.5059 -2225.42 ENERGY: 1894 235.1987 588.8803 1692.2564 21.3405 -258229.0358 26259.8273 57.1319 0.0000 0.0000 -229374.4007 0.0000 -229374.4007 -229374.4007 0.0000 19627.9690 -1984.8857 609237.9502 19627.9690 -1984.8857 LINE MINIMIZER BRACKET: DX 0.00234591 0.00234591 DU -11.5853 78.0465 DUDX -23896 14155.4 52448.3 PRESSURE: 1895 19664.2 10.4405 23.3825 36.1429 19557.4 104.27 30.0103 100.592 19670.7 GPRESSURE: 1895 -1687.53 -60.6356 -4.19927 -38.3834 -2024.15 28.546 -28.8278 49.6277 -2234.34 ENERGY: 1895 170.5509 557.2712 1690.0630 17.8789 -258199.5328 26248.2235 56.9540 0.0000 0.0000 -229458.5913 0.0000 -229458.5913 -229458.5913 0.0000 19630.7490 -1982.0096 609237.9502 19630.7490 -1982.0096 LINE MINIMIZER BRACKET: DX 0.00147633 0.000869579 DU -17.7295 6.14414 DUDX -23896 3.88008 14155.4 LINE MINIMIZER REDUCING GRADIENT FROM 23958.5 TO 23.9585 PRESSURE: 1896 19674.9 5.82698 14.6222 31.155 19536.9 100.076 21.0639 96.1572 19674.9 GPRESSURE: 1896 -1680.39 -63.0203 -17.062 -46.6381 -2044.15 19.7146 -47.0013 39.83 -2233.76 ENERGY: 1896 186.5355 563.7981 1690.3960 18.8818 -258229.6382 26252.0349 57.0305 0.0000 0.0000 -229460.9613 0.0000 -229460.9613 -229460.9613 0.0000 19628.8958 -1986.0992 609237.9502 19628.8958 -1986.0992 PRESSURE: 1897 19680.3 1.33474 7.10525 26.2865 19514.1 95.827 13.3611 91.667 19675 GPRESSURE: 1897 -1678.56 -65.5865 -28.9415 -55.1247 -2066.89 10.3244 -64.3739 29.2794 -2236.54 ENERGY: 1897 261.9720 593.0775 1691.9943 22.8194 -258247.4391 26261.3878 57.2291 0.0000 0.0000 -229358.9590 0.0000 -229358.9590 -229358.9590 0.0000 19623.1407 -1993.9944 609237.9502 19623.1407 -1993.9944 LINE MINIMIZER BRACKET: DX 0.00226274 0.00226274 DU -2.37002 102.002 DUDX -23958.5 21916.2 68360.5 PRESSURE: 1898 19670.5 8.01526 18.6539 33.522 19547 102.094 25.1851 98.2912 19673.4 GPRESSURE: 1898 -1683.12 -61.8611 -11.0466 -42.6547 -2034.24 24.0004 -38.4132 44.621 -2233.58 ENERGY: 1898 171.5132 557.8429 1690.0769 18.0457 -258216.7445 26249.5582 56.9788 0.0000 0.0000 -229472.7287 0.0000 -229472.7287 -229472.7287 0.0000 19630.2860 -1983.6479 609237.9502 19630.2860 -1983.6479 LINE MINIMIZER BRACKET: DX 0.00118297 0.00107976 DU -14.1375 11.7674 DUDX -23958.5 -57.3895 21916.2 PRESSURE: 1899 19671 7.79372 18.2305 33.2824 19546 101.885 24.7514 98.0693 19673.6 GPRESSURE: 1899 -1682.78 -61.9807 -11.6682 -43.0499 -2035.2 23.5685 -39.2876 44.1389 -2233.57 ENERGY: 1899 172.4071 558.2043 1690.0957 18.0997 -258218.1692 26249.7553 56.9827 0.0000 0.0000 -229472.6244 0.0000 -229472.6244 -229472.6244 0.0000 19630.1908 -1983.8496 609237.9502 19630.1908 -1983.8496 LINE MINIMIZER BRACKET: DX 0.00118297 0.000107976 DU -14.1375 0.104386 DUDX -23958.5 -57.3895 2132.84 PRESSURE: 1900 19670.5 7.99442 18.606 33.4993 19546.9 102.071 25.1357 98.2651 19673.4 GPRESSURE: 1900 -1683.14 -61.9323 -10.9634 -42.8218 -2034.2 23.6741 -38.3625 44.5766 -2233.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 171.5965 557.8767 1690.0787 18.0508 -258216.9075 26249.5742 56.9792 0.0000 0.0000 -229472.7514 0.0000 -229472.7514 -229472.7514 0.0000 19630.2737 -1983.6969 609237.9502 19630.2737 -1983.6969 LINE MINIMIZER BRACKET: DX 1.07976e-05 9.71788e-05 DU -0.0226488 0.127035 DUDX -57.3895 161.621 2132.84 PRESSURE: 1901 19670.5 8.00075 18.6181 33.5069 19546.9 102.073 25.1489 98.2677 19673.4 GPRESSURE: 1901 -1683.13 -61.9268 -10.9485 -42.8114 -2034.19 23.6782 -38.3447 44.5783 -2233.75 ENERGY: 1901 171.5881 557.8733 1690.0785 18.0503 -258216.8761 26249.5718 56.9791 0.0000 0.0000 -229472.7349 0.0000 -229472.7349 -229472.7349 0.0000 19630.2775 -1983.6915 609237.9502 19630.2775 -1983.6915 LINE MINIMIZER BRACKET: DX 1.07976e-06 9.71788e-05 DU -0.0164703 0.127035 DUDX 139.463 161.621 2132.84 PRESSURE: 1902 19670.5 7.9946 18.6053 33.4995 19546.9 102.071 25.1359 98.2652 19673.4 GPRESSURE: 1902 -1683.14 -61.9321 -10.9641 -42.8216 -2034.2 23.6743 -38.3623 44.5767 -2233.75 ENERGY: 1902 171.5965 557.8767 1690.0787 18.0508 -258216.9076 26249.5743 56.9792 0.0000 0.0000 -229472.7514 0.0000 -229472.7514 -229472.7514 0.0000 19630.2738 -1983.6969 609237.9502 19630.2738 -1983.6969 LINE MINIMIZER REDUCING GRADIENT FROM 23757.5 TO 23.7575 PRESSURE: 1903 19658.2 19.1248 24.0331 44.3668 19563.8 108.314 30.3552 104.027 19687.5 GPRESSURE: 1903 -1705.1 -47.2009 1.91783 -32.8109 -2014.65 27.9969 -32.5483 48.3402 -2226.86 ENERGY: 1903 178.0502 560.5193 1690.8663 19.6654 -258240.8797 26253.7607 57.0954 0.0000 0.0000 -229480.9224 0.0000 -229480.9224 -229480.9224 0.0000 19636.5060 -1982.2017 609237.9502 19636.5060 -1982.2017 PRESSURE: 1904 19641.2 30.0526 31.0402 55.0315 19578.2 114.236 37.1522 109.465 19699.9 GPRESSURE: 1904 -1731.43 -31.9693 16.0194 -22.3161 -1997.38 31.8755 -25.4132 51.6224 -2221.49 ENERGY: 1904 231.1033 583.2378 1693.5608 24.7371 -258252.5091 26263.2491 57.3124 0.0000 0.0000 -229399.3086 0.0000 -229399.3086 -229399.3086 0.0000 19639.7483 -1983.4355 609237.9502 19639.7483 -1983.4355 LINE MINIMIZER BRACKET: DX 0.00222306 0.00222306 DU -8.17103 81.6138 DUDX -23757.5 16481.5 56864.9 PRESSURE: 1905 19663.9 14.5972 21.6565 39.9466 19557.2 105.812 28.0636 101.723 19682 GPRESSURE: 1905 -1695.52 -53.2751 -3.47466 -36.941 -2022.34 26.2809 -35.0486 46.8752 -2229.46 ENERGY: 1905 169.7698 557.0218 1690.2923 18.5717 -258232.5185 26251.4512 57.0357 0.0000 0.0000 -229488.3760 0.0000 -229488.3760 -229488.3760 0.0000 19634.3515 -1982.4377 609237.9502 19634.3515 -1982.4377 LINE MINIMIZER BRACKET: DX 0.00131421 0.000908847 DU -15.6247 7.45364 DUDX -23757.5 -2.41937 16481.5 LINE MINIMIZER REDUCING GRADIENT FROM 25471.2 TO 25.4712 PRESSURE: 1906 19673.7 5.11922 24.6622 30.3271 19551.3 98.0335 30.7603 93.4511 19673.4 GPRESSURE: 1906 -1692.39 -64.3682 7.3857 -49.3066 -2035.69 14.9305 -28.569 37.9481 -2248.34 ENERGY: 1906 174.9825 562.8552 1690.9132 18.7518 -258256.5831 26255.7394 57.1015 0.0000 0.0000 -229496.2395 0.0000 -229496.2395 -229496.2395 0.0000 19632.7981 -1992.1408 609237.9502 19632.7981 -1992.1408 PRESSURE: 1907 19678.8 -4.56547 28.0358 20.4992 19543.6 89.9202 33.8251 84.8452 19662.8 GPRESSURE: 1907 -1693.19 -75.241 18.3578 -61.3623 -2050.27 3.24512 -21.9477 28.6138 -2268.28 ENERGY: 1907 230.2592 588.4386 1692.5568 20.2923 -258268.1548 26265.5865 57.2619 0.0000 0.0000 -229413.7595 0.0000 -229413.7595 -229413.7595 0.0000 19628.4025 -2003.9122 609237.9502 19628.4025 -2003.9122 LINE MINIMIZER BRACKET: DX 0.00207266 0.00207266 DU -7.86346 82.48 DUDX -25471.2 17911.1 61691.3 PRESSURE: 1908 19670.3 9.04382 23.3658 34.3093 19554 101.281 29.5919 96.9029 19677.2 GPRESSURE: 1908 -1693.19 -59.8268 2.87303 -44.248 -2030 19.6451 -31.2746 41.6864 -2240.39 ENERGY: 1908 166.7681 558.0465 1690.5294 18.5120 -258248.1529 26253.3484 57.0629 0.0000 0.0000 -229503.8855 0.0000 -229503.8855 -229503.8855 0.0000 19633.8002 -1987.8590 609237.9502 19633.8002 -1987.8590 LINE MINIMIZER BRACKET: DX 0.00121748 0.000855188 DU -15.5095 7.64603 DUDX -25471.2 -41.4066 17911.1 PRESSURE: 1909 19670.6 8.64307 23.5075 33.9029 19553.7 100.969 29.7205 96.57 19676.8 GPRESSURE: 1909 -1693.13 -60.294 3.33709 -44.766 -2030.6 19.1857 -30.9938 41.3251 -2241.19 ENERGY: 1909 167.2060 558.3754 1690.5598 18.5256 -258249.2174 26253.5241 57.0660 0.0000 0.0000 -229503.9605 0.0000 -229503.9605 -229503.9605 0.0000 19633.6877 -1988.3043 609237.9502 19633.6877 -1988.3043 LINE MINIMIZER BRACKET: DX 8.55188e-05 0.000769669 DU -0.0749827 7.72101 DUDX -41.4066 1750.01 17911.1 PRESSURE: 1910 19670.5 8.7824 23.46 34.0445 19553.8 101.077 29.677 96.6863 19676.9 GPRESSURE: 1910 -1693.13 -60.1305 3.17971 -44.5867 -2030.39 19.3427 -31.0851 41.4499 -2240.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 167.0507 558.2621 1690.5495 18.5208 -258248.8205 26253.4690 57.0650 0.0000 0.0000 -229503.9034 0.0000 -229503.9034 -229503.9034 0.0000 19633.7336 -1988.1477 609237.9502 19633.7336 -1988.1477 LINE MINIMIZER BRACKET: DX 2.84868e-05 0.000769669 DU -0.0570866 7.72101 DUDX 1153.13 1750.01 17911.1 PRESSURE: 1911 19670.6 8.64324 23.5077 33.9028 19553.7 100.969 29.7206 96.5702 19676.8 GPRESSURE: 1911 -1693.13 -60.2938 3.3373 -44.7661 -2030.6 19.1856 -30.9938 41.3252 -2241.19 ENERGY: 1911 167.2060 558.3754 1690.5598 18.5256 -258249.2179 26253.5241 57.0660 0.0000 0.0000 -229503.9610 0.0000 -229503.9610 -229503.9610 0.0000 19633.6876 -1988.3044 609237.9502 19633.6876 -1988.3044 LINE MINIMIZER REDUCING GRADIENT FROM 28308.9 TO 28.3089 PRESSURE: 1912 19672.6 12.8941 18.6386 38.0376 19545.5 102.271 24.3233 97.2178 19682.1 GPRESSURE: 1912 -1691.59 -56.2667 -0.899953 -43.8419 -2047.25 21.3096 -35.6911 42.6555 -2236.08 ENERGY: 1912 174.4101 560.7123 1690.4518 18.2360 -258274.2761 26256.5366 57.1267 0.0000 0.0000 -229516.8027 0.0000 -229516.8027 -229516.8027 0.0000 19633.3794 -1991.6399 609237.9502 19633.3794 -1991.6399 PRESSURE: 1913 19672 17.4681 14.1992 42.4944 19536.5 103.452 19.353 97.7427 19687.1 GPRESSURE: 1913 -1691.95 -51.8395 -4.96083 -42.5058 -2064.39 23.3329 -40.1664 43.8929 -2230.96 ENERGY: 1913 214.7212 580.3795 1691.5135 20.8390 -258286.4760 26265.5925 57.2706 0.0000 0.0000 -229456.1597 0.0000 -229456.1597 -229456.1597 0.0000 19631.8563 -1995.7676 609237.9502 19631.8563 -1995.7676 LINE MINIMIZER BRACKET: DX 0.00174477 0.00174477 DU -12.8417 60.643 DUDX -28308.9 13538.8 55846.6 PRESSURE: 1914 19672.3 11.4948 20.1674 36.676 19548.3 101.855 26.0241 97.0125 19680.5 GPRESSURE: 1914 -1691.83 -57.6027 0.453949 -44.174 -2041.73 20.6224 -34.19 42.2349 -2237.7 ENERGY: 1914 168.4431 558.0540 1690.3563 18.0092 -258267.5134 26254.9398 57.0979 0.0000 0.0000 -229520.6132 0.0000 -229520.6132 -229520.6132 0.0000 19633.6533 -1990.4238 609237.9502 19633.6533 -1990.4238 LINE MINIMIZER BRACKET: DX 0.00117962 0.000565153 DU -16.6522 3.81049 DUDX -28308.9 -75.2271 13538.8 PRESSURE: 1915 19672.3 11.6392 20.0139 36.8175 19548 101.902 25.8518 97.0387 19680.6 GPRESSURE: 1915 -1691.79 -57.4657 0.320231 -44.1326 -2042.28 20.6956 -34.3393 42.2835 -2237.54 ENERGY: 1915 168.8831 558.2372 1690.3602 18.0181 -258268.2391 26255.0746 57.1004 0.0000 0.0000 -229520.5654 0.0000 -229520.5654 -229520.5654 0.0000 19633.6328 -1990.5395 609237.9502 19633.6328 -1990.5395 LINE MINIMIZER BRACKET: DX 0.00117962 5.65153e-05 DU -16.6522 0.0477996 DUDX -28308.9 -75.2271 1282.59 PRESSURE: 1916 19672.3 11.5101 20.1507 36.6914 19548.2 101.862 26.0038 97.0201 19680.5 GPRESSURE: 1916 -1691.82 -57.5916 0.441448 -44.1667 -2041.8 20.6356 -34.2117 42.2464 -2237.69 ENERGY: 1916 168.4855 558.0715 1690.3567 18.0099 -258267.5900 26254.9533 57.0981 0.0000 0.0000 -229520.6150 0.0000 -229520.6150 -229520.6150 0.0000 19633.6516 -1990.4350 609237.9502 19633.6516 -1990.4350 LINE MINIMIZER BRACKET: DX 5.65153e-06 5.08638e-05 DU -0.00175945 0.049559 DUDX -75.2271 60.3731 1282.59 PRESSURE: 1917 19672.3 11.5123 20.1508 36.6939 19548.2 101.86 26.0033 97.0171 19680.5 GPRESSURE: 1917 -1691.82 -57.5895 0.440417 -44.1628 -2041.79 20.6309 -34.2134 42.245 -2237.69 ENERGY: 1917 168.4812 558.0698 1690.3566 18.0099 -258267.5764 26254.9545 57.0981 0.0000 0.0000 -229520.6063 0.0000 -229520.6063 -229520.6063 0.0000 19633.6529 -1990.4324 609237.9502 19633.6529 -1990.4324 LINE MINIMIZER BRACKET: DX 5.65153e-07 5.08638e-05 DU -0.00868539 0.049559 DUDX 46.864 60.3731 1282.59 PRESSURE: 1918 19672.3 11.5102 20.1505 36.6914 19548.2 101.862 26.0039 97.0203 19680.5 GPRESSURE: 1918 -1691.82 -57.5915 0.441324 -44.1666 -2041.8 20.6357 -34.2116 42.2466 -2237.69 ENERGY: 1918 168.4855 558.0715 1690.3567 18.0099 -258267.5901 26254.9533 57.0981 0.0000 0.0000 -229520.6151 0.0000 -229520.6151 -229520.6151 0.0000 19633.6516 -1990.4350 609237.9502 19633.6516 -1990.4350 LINE MINIMIZER REDUCING GRADIENT FROM 20467.1 TO 20.4671 PRESSURE: 1919 19658.8 11.6185 10.5992 36.5565 19554.1 95.3904 16.0624 89.6875 19673.1 GPRESSURE: 1919 -1698.11 -53.1285 -10.6624 -47.5913 -2032.71 14.8579 -46.7323 34.4118 -2239.64 ENERGY: 1919 189.1588 557.4797 1691.0266 18.3736 -258290.7658 26258.1110 57.2071 0.0000 0.0000 -229519.4092 0.0000 -229519.4092 -229519.4092 0.0000 19628.6616 -1990.1559 609237.9502 19628.6616 -1990.1559 LINE MINIMIZER BRACKET: DX 0 0.00257356 DU 0 1.20594 DUDX -20467.1 -20467.1 21516.7 PRESSURE: 1920 19666.4 11.5832 15.5377 36.6452 19551.4 98.6034 21.2007 93.3414 19677.5 GPRESSURE: 1920 -1693.12 -56.0301 -3.43013 -50.6672 -2031.19 20.2071 -38.8916 38.7129 -2236.88 TIMING: 1920 CPU: 6.21425, 0.00313489/step Wall: 6.21425, 0.00313489/step, 6.96642e-05 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 171.3567 554.5060 1690.4387 17.7676 -258280.4977 26255.7694 57.1344 0.0000 0.0000 -229533.5249 0.0000 -229533.5249 -229533.5249 0.0000 19631.7525 -1987.0641 609237.9502 19631.7525 -1987.0641 LINE MINIMIZER BRACKET: DX 0.00125798 0.00131558 DU -12.9098 14.1158 DUDX -20467.1 -9.23256 21516.7 LINE MINIMIZER REDUCING GRADIENT FROM 22102.8 TO 22.1028 PRESSURE: 1921 19655.2 5.18105 27.6679 30.0998 19540.6 110.615 33.042 104.44 19664.3 GPRESSURE: 1921 -1701.22 -58.2572 14.7771 -61.5028 -2044.85 31.4218 -30.2235 52.3132 -2250.19 ENERGY: 1921 180.9083 564.0631 1690.7025 18.5898 -258305.1652 26257.9020 57.2246 0.0000 0.0000 -229535.7749 0.0000 -229535.7749 -229535.7749 0.0000 19620.0411 -1998.7512 609237.9502 19620.0411 -1998.7512 PRESSURE: 1922 19639.6 -0.862611 40.3182 23.9123 19527.7 122.536 45.4046 115.45 19648.6 GPRESSURE: 1922 -1713.18 -59.9574 33.1173 -72.0418 -2060.96 42.0009 -21.3901 65.3048 -2266 ENERGY: 1922 241.5944 599.9879 1692.7271 21.9283 -258316.9445 26266.4709 57.4274 0.0000 0.0000 -229436.8085 0.0000 -229436.8085 -229436.8085 0.0000 19605.2897 -2013.3799 609237.9502 19605.2897 -2013.3799 LINE MINIMIZER BRACKET: DX 0.00237023 0.00237023 DU -2.24996 98.9664 DUDX -22102.8 20332.8 63490.4 PRESSURE: 1923 19661.1 8.19563 21.8132 33.183 19546 104.9 27.3253 99.1596 19670.9 GPRESSURE: 1923 -1696.86 -57.2572 6.04124 -56.3618 -2038 26.1484 -34.3882 45.8948 -2243.49 ENERGY: 1923 169.9886 556.1949 1690.3509 17.8877 -258294.9833 26256.1287 57.1674 0.0000 0.0000 -229547.2650 0.0000 -229547.2650 -229547.2650 0.0000 19626.0415 -1992.7820 609237.9502 19626.0415 -1992.7820 LINE MINIMIZER BRACKET: DX 0.00123797 0.00113225 DU -13.7401 11.4901 DUDX -22102.8 -53.9103 20332.8 PRESSURE: 1924 19660.6 7.89148 22.381 32.8719 19545.5 105.467 27.8794 99.6832 19670.3 GPRESSURE: 1924 -1697.24 -57.3639 6.89976 -56.8789 -2038.65 26.6776 -33.9837 46.538 -2244.13 ENERGY: 1924 170.5562 556.7085 1690.3676 17.9323 -258296.1240 26256.2442 57.1720 0.0000 0.0000 -229547.1433 0.0000 -229547.1433 -229547.1433 0.0000 19625.4776 -1993.3425 609237.9502 19625.4776 -1993.3425 LINE MINIMIZER BRACKET: DX 0.00123797 0.000113225 DU -13.7401 0.121668 DUDX -22102.8 -53.9103 1974.97 PRESSURE: 1925 19661.1 8.16281 21.8672 33.148 19546 104.947 27.3767 99.203 19670.9 GPRESSURE: 1925 -1696.89 -57.2736 6.12426 -56.4187 -2038.06 26.1902 -34.3464 45.954 -2243.56 ENERGY: 1925 170.0402 556.2436 1690.3524 17.8919 -258295.0853 26256.1385 57.1678 0.0000 0.0000 -229547.2510 0.0000 -229547.2510 -229547.2510 0.0000 19625.9870 -1992.8357 609237.9502 19625.9870 -1992.8357 LINE MINIMIZER BRACKET: DX 0.00123797 1.13225e-05 DU -13.7401 0.0140332 DUDX -22102.8 -53.9103 148.935 PRESSURE: 1926 19661.1 8.19587 21.8134 33.1824 19546 104.905 27.325 99.1662 19670.9 GPRESSURE: 1926 -1696.86 -57.2558 6.04544 -56.3648 -2038 26.155 -34.3874 45.9046 -2243.49 ENERGY: 1926 169.9937 556.1998 1690.3511 17.8881 -258294.9782 26256.1323 57.1674 0.0000 0.0000 -229547.2458 0.0000 -229547.2458 -229547.2458 0.0000 19626.0408 -1992.7817 609237.9502 19626.0408 -1992.7817 LINE MINIMIZER BRACKET: DX 0.00123797 1.13225e-06 DU -13.7401 0.0192628 DUDX -22102.8 -53.9103 -33.8515 PRESSURE: 1927 19661.1 8.19594 21.813 33.1831 19546 104.9 27.3252 99.1593 19670.9 GPRESSURE: 1927 -1696.86 -57.2569 6.04102 -56.3616 -2038 26.1485 -34.3883 45.8944 -2243.49 ENERGY: 1927 169.9886 556.1949 1690.3509 17.8877 -258294.9832 26256.1287 57.1674 0.0000 0.0000 -229547.2650 0.0000 -229547.2650 -229547.2650 0.0000 19626.0416 -1992.7819 609237.9502 19626.0416 -1992.7819 LINE MINIMIZER REDUCING GRADIENT FROM 21142.2 TO 21.1422 PRESSURE: 1928 19655.3 5.75034 11.1787 30.5968 19561.7 104.138 16.3256 97.7889 19657.7 GPRESSURE: 1928 -1706.7 -54.2881 -4.36379 -59.7422 -2025.8 19.5868 -49.4947 42.0281 -2261.18 ENERGY: 1928 179.6949 566.0438 1691.2475 18.8725 -258318.8837 26258.3749 57.2573 0.0000 0.0000 -229547.3928 0.0000 -229547.3928 -229547.3928 0.0000 19624.8863 -1997.8934 609237.9502 19624.8863 -1997.8934 PRESSURE: 1929 19645.7 3.92222 0.815029 28.6311 19575.3 103.321 5.59676 96.3627 19640.9 GPRESSURE: 1929 -1719.5 -49.9899 -14.8176 -62.0526 -2015.73 12.1453 -64.6728 37.4492 -2282.33 ENERGY: 1929 244.7883 601.0723 1693.7157 22.4135 -258329.1045 26267.4854 57.4733 0.0000 0.0000 -229442.1560 0.0000 -229442.1560 -229442.1560 0.0000 19620.5976 -2005.8516 609237.9502 19620.5976 -2005.8516 LINE MINIMIZER BRACKET: DX 0.00248866 0.00248866 DU -0.127865 105.237 DUDX -21142.2 21074.6 63615.9 PRESSURE: 1930 19658.7 6.89066 16.449 31.8066 19554.1 104.531 21.7784 98.4871 19664.8 GPRESSURE: 1930 -1701.41 -55.9385 0.817367 -58.1977 -2031.59 22.996 -41.9446 44.0487 -2251.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 167.9258 557.9627 1690.5826 18.0590 -258308.6954 26256.4605 57.1966 0.0000 0.0000 -229560.5082 0.0000 -229560.5082 -229560.5082 0.0000 19625.8733 -1994.9680 609237.9502 19625.8733 -1994.9680 LINE MINIMIZER BRACKET: DX 0.00124735 0.0012413 DU -13.2432 13.1153 DUDX -21142.2 -36.547 21074.6 PRESSURE: 1931 19658.4 6.76656 15.9155 31.6756 19554.9 104.502 21.2265 98.4264 19664.1 GPRESSURE: 1931 -1701.89 -55.7938 0.296252 -58.3698 -2030.98 22.6788 -42.7026 43.8633 -2252.79 ENERGY: 1931 168.4821 558.4857 1690.6303 18.1115 -258309.8406 26256.5818 57.2013 0.0000 0.0000 -229560.3478 0.0000 -229560.3478 -229560.3478 0.0000 19625.8172 -1995.2203 609237.9502 19625.8172 -1995.2203 LINE MINIMIZER BRACKET: DX 0.00124735 0.00012413 DU -13.2432 0.160379 DUDX -21142.2 -36.547 2069.57 PRESSURE: 1932 19658.7 6.88462 16.3943 31.8011 19554.2 104.533 21.7207 98.4854 19664.7 GPRESSURE: 1932 -1701.44 -55.9186 0.763937 -58.212 -2031.52 22.9652 -42.0239 44.0382 -2252 ENERGY: 1932 167.9752 558.0121 1690.5871 18.0639 -258308.7836 26256.4814 57.1971 0.0000 0.0000 -229560.4667 0.0000 -229560.4667 -229560.4667 0.0000 19625.8754 -1994.9844 609237.9502 19625.8754 -1994.9844 LINE MINIMIZER BRACKET: DX 0.00124735 1.2413e-05 DU -13.2432 0.0415198 DUDX -21142.2 -36.547 174.046 PRESSURE: 1933 19658.7 6.89455 16.4445 31.8108 19554.2 104.53 21.772 98.4863 19664.8 GPRESSURE: 1933 -1701.41 -55.932 0.814298 -58.1963 -2031.57 22.9911 -41.9547 44.0466 -2251.91 ENERGY: 1933 167.9307 557.9676 1690.5830 18.0595 -258308.6866 26256.4655 57.1967 0.0000 0.0000 -229560.4837 0.0000 -229560.4837 -229560.4837 0.0000 19625.8793 -1994.9647 609237.9502 19625.8793 -1994.9647 LINE MINIMIZER BRACKET: DX 0.00124735 1.2413e-06 DU -13.2432 0.0245419 DUDX -21142.2 -36.547 -15.324 PRESSURE: 1934 19658.7 6.89044 16.449 31.8067 19554.1 104.531 21.7785 98.487 19664.8 GPRESSURE: 1934 -1701.41 -55.9387 0.817379 -58.1976 -2031.59 22.9958 -41.9446 44.0486 -2251.91 ENERGY: 1934 167.9258 557.9627 1690.5826 18.0590 -258308.6953 26256.4605 57.1966 0.0000 0.0000 -229560.5081 0.0000 -229560.5081 -229560.5081 0.0000 19625.8735 -1994.9678 609237.9502 19625.8735 -1994.9678 LINE MINIMIZER REDUCING GRADIENT FROM 22420.2 TO 22.4202 PRESSURE: 1935 19664 10.709 19.9829 35.3955 19557 109.466 24.7325 103.081 19682 GPRESSURE: 1935 -1706.79 -45.1158 2.5376 -49.1356 -2036.33 26.0306 -42.2432 46.9926 -2239.56 ENERGY: 1935 180.0661 564.1936 1690.9113 19.2268 -258336.3463 26256.8757 57.2729 0.0000 0.0000 -229567.7999 0.0000 -229567.7999 -229567.7999 0.0000 19634.3639 -1994.2262 609237.9502 19634.3639 -1994.2262 PRESSURE: 1936 19668.1 14.6161 23.3304 39.0725 19557.8 115.087 27.499 108.359 19697.1 GPRESSURE: 1936 -1713.17 -33.8453 4.37172 -39.71 -2042.84 29.403 -42.5736 50.4526 -2228.79 ENERGY: 1936 236.7628 591.5524 1692.3241 22.9440 -258349.7076 26264.1860 57.4592 0.0000 0.0000 -229484.4791 0.0000 -229484.4791 -229484.4791 0.0000 19640.9859 -1994.9346 609237.9502 19640.9859 -1994.9346 LINE MINIMIZER BRACKET: DX 0.00232864 0.00232864 DU -7.29179 83.3208 DUDX -22420.2 16199.5 55341.5 PRESSURE: 1937 19662 9.11368 18.5171 33.8977 19556.1 107.326 23.5094 101.084 19675.1 GPRESSURE: 1937 -1704.36 -49.6927 1.79601 -52.9724 -2034.06 24.7367 -42.1148 45.7012 -2244.49 ENERGY: 1937 169.5435 559.0086 1690.6418 18.4345 -258326.4398 26255.9247 57.2276 0.0000 0.0000 -229575.6590 0.0000 -229575.6590 -229575.6590 0.0000 19631.0795 -1994.3043 609237.9502 19631.0795 -1994.3043 LINE MINIMIZER BRACKET: DX 0.00135293 0.000975716 DU -15.151 7.85917 DUDX -22420.2 -49.976 16199.5 PRESSURE: 1938 19662.2 9.27299 18.6604 34.0468 19556.2 107.534 23.6276 101.277 19675.8 GPRESSURE: 1938 -1704.59 -49.2391 1.86569 -52.5931 -2034.26 24.8615 -42.131 45.8244 -2243.97 ENERGY: 1938 170.2432 559.3593 1690.6602 18.4938 -258327.4927 26255.9735 57.2312 0.0000 0.0000 -229575.5314 0.0000 -229575.5314 -229575.5314 0.0000 19631.4342 -1994.2732 609237.9502 19631.4342 -1994.2732 LINE MINIMIZER BRACKET: DX 0.00135293 9.75716e-05 DU -15.151 0.127662 DUDX -22420.2 -49.976 1570.32 PRESSURE: 1939 19662 9.12676 18.5378 33.909 19556.1 107.339 23.5274 101.094 19675.2 GPRESSURE: 1939 -1704.39 -49.6502 1.80943 -52.938 -2034.09 24.7385 -42.1122 45.7041 -2244.44 ENERGY: 1939 169.6100 559.0420 1690.6436 18.4402 -258326.5471 26255.9257 57.2279 0.0000 0.0000 -229575.6577 0.0000 -229575.6577 -229575.6577 0.0000 19631.1109 -1994.3045 609237.9502 19631.1109 -1994.3045 LINE MINIMIZER BRACKET: DX 0.00135293 9.75716e-06 DU -15.151 0.00133103 DUDX -22420.2 -49.976 112.286 PRESSURE: 1940 19662 9.11644 18.5243 33.9004 19556.1 107.322 23.5163 101.078 19675.1 GPRESSURE: 1940 -1701.77 -51.6815 4.63337 -53.4333 -2029.44 24.6673 -40.6667 43.6763 -2244.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 169.5524 559.0131 1690.6421 18.4352 -258326.4266 26255.9231 57.2276 0.0000 0.0000 -229575.6332 0.0000 -229575.6332 -229575.6332 0.0000 19631.0855 -1991.9633 609237.9502 19631.0855 -1991.9633 LINE MINIMIZER BRACKET: DX 0.00135293 1.30806e-06 DU -15.151 0.0258652 DUDX -22420.2 -49.976 -28.123 PRESSURE: 1941 19662 9.11357 18.517 33.8977 19556.1 107.327 23.5093 101.083 19675.1 GPRESSURE: 1941 -1701.77 -51.6878 4.6282 -53.4395 -2029.44 24.6745 -40.6732 43.6829 -2244.69 ENERGY: 1941 169.5435 559.0086 1690.6418 18.4345 -258326.4387 26255.9248 57.2276 0.0000 0.0000 -229575.6579 0.0000 -229575.6579 -229575.6579 0.0000 19631.0799 -1991.9654 609237.9502 19631.0799 -1991.9654 LINE MINIMIZER REDUCING GRADIENT FROM 22457 TO 22.457 PRESSURE: 1942 19677.2 10.1737 8.14438 34.8491 19566.6 106.703 12.4395 100.155 19666.7 GPRESSURE: 1942 -1692.32 -44.5171 -8.43724 -51.2454 -2018.8 24.2608 -53.5278 42.3198 -2257.45 ENERGY: 1942 178.6010 564.0920 1690.6598 18.4878 -258349.5810 26257.2815 57.2078 0.0000 0.0000 -229583.2512 0.0000 -229583.2512 -229583.2512 0.0000 19636.8069 -1989.5232 609237.9502 19636.8069 -1989.5232 PRESSURE: 1943 19690.1 11.5879 -2.40894 36.1517 19575.7 106.415 1.18964 99.56 19656.6 GPRESSURE: 1943 -1684.66 -36.2657 -21.5038 -48.3532 -2009.36 23.4598 -66.6121 40.7964 -2271.4 ENERGY: 1943 230.4162 589.2151 1692.6748 20.8492 -258358.4629 26265.6722 57.3106 0.0000 0.0000 -229502.3247 0.0000 -229502.3247 -229502.3247 0.0000 19640.8115 -1988.4751 609237.9502 19640.8115 -1988.4751 LINE MINIMIZER BRACKET: DX 0.00229139 0.00229139 DU -7.5933 80.9265 DUDX -22457 15893.3 54669.8 PRESSURE: 1944 19671.1 9.70403 12.4399 34.4243 19562.5 106.898 17.0231 100.475 19670.5 GPRESSURE: 1944 -1696.03 -47.6259 -3.04984 -52.2575 -2022.97 24.4514 -48.1921 42.8688 -2251.94 ENERGY: 1944 169.6393 559.5614 1690.4161 18.1848 -258341.6639 26255.9310 57.2011 0.0000 0.0000 -229590.7302 0.0000 -229590.7302 -229590.7302 0.0000 19634.6905 -1990.3152 609237.9502 19634.6905 -1990.3152 LINE MINIMIZER BRACKET: DX 0.00134336 0.000948026 DU -15.0723 7.47901 DUDX -22457 -50.0286 15893.3 PRESSURE: 1945 19671.8 9.74986 12.0141 34.464 19562.9 106.866 16.5692 100.432 19670.1 GPRESSURE: 1945 -1695.65 -47.3246 -3.58637 -52.1668 -2022.55 24.4273 -48.719 42.802 -2252.49 ENERGY: 1945 170.2049 559.8595 1690.4248 18.1972 -258342.5690 26256.0048 57.2008 0.0000 0.0000 -229590.6769 0.0000 -229590.6769 -229590.6769 0.0000 19634.9087 -1990.2316 609237.9502 19634.9087 -1990.2316 LINE MINIMIZER BRACKET: DX 0.00134336 9.48026e-05 DU -15.0723 0.0533104 DUDX -22457 -50.0286 1538.89 PRESSURE: 1946 19671.2 9.69561 12.396 34.4151 19562.5 106.889 16.9762 100.465 19670.4 GPRESSURE: 1946 -1695.99 -47.6089 -3.10381 -52.2619 -2022.94 24.4436 -48.246 42.8563 -2251.99 ENERGY: 1946 169.6926 559.5896 1690.4169 18.1858 -258341.7441 26255.9351 57.2011 0.0000 0.0000 -229590.7230 0.0000 -229590.7230 -229590.7230 0.0000 19634.7138 -1990.3057 609237.9502 19634.7138 -1990.3057 LINE MINIMIZER BRACKET: DX 0.00134336 9.48026e-06 DU -15.0723 0.00722461 DUDX -22457 -50.0286 108.684 PRESSURE: 1947 19671.1 9.69539 12.4361 34.4154 19562.5 106.898 17.0198 100.476 19670.4 GPRESSURE: 1947 -1696.04 -47.6296 -3.05484 -52.2634 -2022.97 24.4532 -48.1946 42.8674 -2251.95 ENERGY: 1947 169.6446 559.5642 1690.4162 18.1849 -258341.6880 26255.9272 57.2011 0.0000 0.0000 -229590.7498 0.0000 -229590.7498 -229590.7498 0.0000 19634.6863 -1990.3211 609237.9502 19634.6863 -1990.3211 LINE MINIMIZER BRACKET: DX 9.48026e-07 8.53223e-06 DU -0.0196626 0.0268872 DUDX -50.0286 -34.2625 108.684 PRESSURE: 1948 19671.2 9.69928 12.4284 34.4186 19562.5 106.897 17.0098 100.473 19670.4 GPRESSURE: 1948 -1696.02 -47.6263 -3.06464 -52.26 -2022.95 24.4534 -48.2022 42.8641 -2251.95 ENERGY: 1948 169.6494 559.5667 1690.4163 18.1850 -258341.6436 26255.9327 57.2011 0.0000 0.0000 -229590.6924 0.0000 -229590.6924 -229590.6924 0.0000 19634.7020 -1990.3066 609237.9502 19634.7020 -1990.3066 LINE MINIMIZER BRACKET: DX 9.48026e-07 8.53223e-07 DU -0.0196626 0.057422 DUDX -50.0286 -34.2625 -20.0546 PRESSURE: 1949 19671.1 9.69535 12.4361 34.4152 19562.5 106.898 17.0198 100.475 19670.4 GPRESSURE: 1949 -1696.04 -47.6297 -3.05486 -52.2636 -2022.97 24.4531 -48.1946 42.8672 -2251.95 ENERGY: 1949 169.6446 559.5642 1690.4162 18.1849 -258341.6880 26255.9272 57.2011 0.0000 0.0000 -229590.7499 0.0000 -229590.7499 -229590.7499 0.0000 19634.6862 -1990.3212 609237.9502 19634.6862 -1990.3212 LINE MINIMIZER REDUCING GRADIENT FROM 22604 TO 22.604 PRESSURE: 1950 19677.5 1.26429 24.6527 26.2128 19543.1 100.931 28.1814 94.4348 19658 GPRESSURE: 1950 -1688.73 -57.9298 13.553 -68.4119 -2038.47 20.3206 -31.9842 36.2834 -2263.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 179.3963 565.4686 1690.6610 18.0779 -258365.2300 26259.4864 57.1870 0.0000 0.0000 -229594.9528 0.0000 -229594.9528 -229594.9528 0.0000 19626.2163 -1997.0454 609237.9502 19626.2163 -1997.0454 PRESSURE: 1951 19680.6 -7.1264 36.4274 18.0514 19522.2 94.5099 38.9035 87.9362 19643.9 GPRESSURE: 1951 -1684.31 -67.6671 29.7392 -84.398 -2054.96 15.5326 -16.4026 29.134 -2277.16 ENERGY: 1951 236.4386 592.0276 1692.4494 20.0111 -258375.3899 26269.9216 57.2754 0.0000 0.0000 -229507.2662 0.0000 -229507.2662 -229507.2662 0.0000 19615.5587 -2005.4759 609237.9502 19615.5587 -2005.4759 LINE MINIMIZER BRACKET: DX 0.00220011 0.00220011 DU -4.20292 87.6866 DUDX -22604 18862.6 60971.9 PRESSURE: 1952 19675 5.08535 19.1562 29.9284 19552.2 103.703 23.1639 97.2386 19663.9 GPRESSURE: 1952 -1691.66 -53.3147 6.05103 -61.0897 -2031.24 22.2875 -39.2681 39.3314 -2258.35 ENERGY: 1952 169.0986 560.2348 1690.3400 17.8815 -258356.1834 26257.0759 57.1807 0.0000 0.0000 -229604.3720 0.0000 -229604.3720 -229604.3720 0.0000 19630.3555 -1993.7481 609237.9502 19630.3555 -1993.7481 LINE MINIMIZER BRACKET: DX 0.00120122 0.000998891 DU -13.6221 9.41915 DUDX -22604 -51.0825 18862.6 PRESSURE: 1953 19675.3 4.72055 19.72 29.5738 19551.3 103.426 23.6789 96.9584 19663.3 GPRESSURE: 1953 -1691.34 -53.7633 6.81432 -61.8077 -2031.96 22.0934 -38.523 39.0269 -2258.87 ENERGY: 1953 169.6892 560.5661 1690.3568 17.8825 -258357.1895 26257.2621 57.1804 0.0000 0.0000 -229604.2524 0.0000 -229604.2524 -229604.2524 0.0000 19629.9677 -1994.0560 609237.9502 19629.9677 -1994.0560 LINE MINIMIZER BRACKET: DX 0.00120122 9.98891e-05 DU -13.6221 0.119561 DUDX -22604 -51.0825 1833.49 PRESSURE: 1954 19675.1 5.05405 19.2159 29.8992 19552.1 103.68 23.2185 97.2158 19663.8 GPRESSURE: 1954 -1691.63 -53.3533 6.13282 -61.1579 -2031.31 22.275 -39.1925 39.3081 -2258.39 ENERGY: 1954 169.1533 560.2660 1690.3415 17.8814 -258356.2493 26257.1010 57.1807 0.0000 0.0000 -229604.3255 0.0000 -229604.3255 -229604.3255 0.0000 19630.3230 -1993.7741 609237.9502 19630.3230 -1993.7741 LINE MINIMIZER BRACKET: DX 0.00120122 9.98891e-06 DU -13.6221 0.0464358 DUDX -22604 -51.0825 137.273 PRESSURE: 1955 19675 5.08471 19.163 29.9293 19552.2 103.701 23.1701 97.2364 19663.9 GPRESSURE: 1955 -1691.66 -53.3172 6.05859 -61.0938 -2031.25 22.2883 -39.2597 39.3281 -2258.33 ENERGY: 1955 169.1040 560.2379 1690.3401 17.8815 -258356.1705 26257.0845 57.1807 0.0000 0.0000 -229604.3419 0.0000 -229604.3419 -229604.3419 0.0000 19630.3591 -1993.7450 609237.9502 19630.3591 -1993.7450 LINE MINIMIZER BRACKET: DX 0.00120122 9.98891e-07 DU -13.6221 0.0300867 DUDX -22604 -51.0825 -32.1895 PRESSURE: 1956 19675 5.08563 19.1562 29.9285 19552.2 103.703 23.1639 97.2388 19663.9 GPRESSURE: 1956 -1691.66 -53.3144 6.05087 -61.0896 -2031.24 22.2877 -39.2682 39.3315 -2258.35 ENERGY: 1956 169.0986 560.2348 1690.3400 17.8815 -258356.1825 26257.0759 57.1807 0.0000 0.0000 -229604.3711 0.0000 -229604.3711 -229604.3711 0.0000 19630.3555 -1993.7480 609237.9502 19630.3555 -1993.7480 LINE MINIMIZER REDUCING GRADIENT FROM 22788.7 TO 22.7887 PRESSURE: 1957 19655.6 13.61 20.8173 38.8869 19547 105.198 23.5093 98.9136 19660.1 GPRESSURE: 1957 -1713.3 -46.7641 9.23225 -58.212 -2033.66 24.9293 -32.8011 44.9864 -2261.27 ENERGY: 1957 179.3948 562.0581 1690.5384 18.3751 -258376.5442 26259.0828 57.1989 0.0000 0.0000 -229609.8962 0.0000 -229609.8962 -229609.8962 0.0000 19620.9197 -2002.7436 609237.9502 19620.9197 -2002.7436 PRESSURE: 1958 19633.3 21.2074 22.5978 46.9173 19540.3 107.152 23.9745 101.048 19655.2 GPRESSURE: 1958 -1737.52 -39.9939 12.4746 -55.3129 -2037.99 27.079 -26.452 50.4598 -2265.25 ENERGY: 1958 229.7405 586.7332 1692.3013 21.5186 -258384.3268 26267.7507 57.3251 0.0000 0.0000 -229528.9573 0.0000 -229528.9573 -229528.9573 0.0000 19609.5663 -2013.5894 609237.9502 19609.5663 -2013.5894 LINE MINIMIZER BRACKET: DX 0.00212362 0.00212362 DU -5.52519 80.9389 DUDX -22788.7 17653.1 58670.9 PRESSURE: 1959 19664.5 10.0267 20.0829 35.1154 19549.5 104.494 23.3481 98.1296 19661.9 GPRESSURE: 1959 -1703.51 -49.6139 7.8376 -59.4209 -2032.31 23.8638 -35.6005 42.5414 -2259.83 ENERGY: 1959 169.9835 558.4401 1690.2494 17.8379 -258369.1732 26257.4571 57.1777 0.0000 0.0000 -229618.0276 0.0000 -229618.0276 -229618.0276 0.0000 19625.3015 -1998.5480 609237.9502 19625.3015 -1998.5480 LINE MINIMIZER BRACKET: DX 0.0011982 0.000925416 DU -13.6565 8.13136 DUDX -22788.7 -61.3454 17653.1 PRESSURE: 1960 19663.6 10.3907 20.1545 35.4989 19549.3 104.547 23.363 98.1926 19661.7 GPRESSURE: 1960 -1702.92 -45.1406 9.18663 -54.2374 -2035.01 23.6464 -34.2897 41.1603 -2257.94 TIMING: 1960 CPU: 6.33976, 0.00313772/step Wall: 6.33976, 0.00313772/step, 3.48636e-05 hours remaining, 215.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 170.5820 558.6047 1690.2643 17.8691 -258370.0383 26257.5621 57.1789 0.0000 0.0000 -229617.9773 0.0000 -229617.9773 -229617.9773 0.0000 19624.8703 -1998.6244 609237.9502 19624.8703 -1998.6244 LINE MINIMIZER BRACKET: DX 0.0011982 9.25416e-05 DU -13.6565 0.0503484 DUDX -22788.7 -61.3454 1702.96 PRESSURE: 1961 19664.4 10.0641 20.0865 35.1558 19549.5 104.494 23.3463 98.1321 19661.9 GPRESSURE: 1961 -1702.08 -45.3932 9.05738 -54.3419 -2034.9 23.5531 -34.5474 40.9408 -2257.81 ENERGY: 1961 170.0399 558.4546 1690.2507 17.8408 -258369.3295 26257.4664 57.1778 0.0000 0.0000 -229618.0992 0.0000 -229618.0992 -229618.0992 0.0000 19625.2479 -1998.2635 609237.9502 19625.2479 -1998.2635 LINE MINIMIZER BRACKET: DX 9.25416e-06 8.32875e-05 DU -0.071633 0.121981 DUDX -61.3454 114.848 1702.96 PRESSURE: 1962 19664.4 10.0586 20.09 35.1491 19549.5 104.493 23.3507 98.1307 19661.9 GPRESSURE: 1962 -1702.06 -45.3975 9.06125 -54.3473 -2034.89 23.5526 -34.5434 40.9358 -2257.81 ENERGY: 1962 170.0342 558.4532 1690.2506 17.8405 -258369.2775 26257.4700 57.1778 0.0000 0.0000 -229618.0512 0.0000 -229618.0512 -229618.0512 0.0000 19625.2605 -1998.2510 609237.9502 19625.2605 -1998.2510 LINE MINIMIZER BRACKET: DX 9.25416e-07 8.32875e-05 DU -0.0480028 0.121981 DUDX 97.3266 114.848 1702.96 PRESSURE: 1963 19664.4 10.064 20.0863 35.1557 19549.5 104.494 23.3463 98.1321 19661.9 GPRESSURE: 1963 -1702.08 -45.3933 9.05718 -54.3419 -2034.9 23.553 -34.5475 40.9408 -2257.81 ENERGY: 1963 170.0399 558.4546 1690.2507 17.8408 -258369.3295 26257.4664 57.1778 0.0000 0.0000 -229618.0992 0.0000 -229618.0992 -229618.0992 0.0000 19625.2479 -1998.2635 609237.9502 19625.2479 -1998.2635 LINE MINIMIZER REDUCING GRADIENT FROM 19742.2 TO 19.7422 PRESSURE: 1964 19670.9 9.18329 16.9943 34.5927 19537.9 98.6504 19.1604 92.6036 19678 GPRESSURE: 1964 -1694.42 -51.9927 -0.271313 -60.6495 -2053 18.3871 -37.7949 35.1186 -2242.29 ENERGY: 1964 179.0979 560.8205 1690.5559 18.9065 -258388.7931 26256.7237 57.1790 0.0000 0.0000 -229625.5097 0.0000 -229625.5097 -229625.5097 0.0000 19628.9169 -1996.5670 609237.9502 19628.9169 -1996.5670 PRESSURE: 1965 19675.8 9.13539 14.0178 34.8647 19525.5 93.5136 15.0911 87.7795 19691.9 GPRESSURE: 1965 -1687.64 -57.3142 -9.5134 -65.6474 -2071.35 13.7015 -41.0179 30.0586 -2228.67 ENERGY: 1965 226.0628 582.4468 1692.0538 22.0914 -258395.9803 26262.7084 57.2890 0.0000 0.0000 -229553.3283 0.0000 -229553.3283 -229553.3283 0.0000 19631.0726 -1995.8879 609237.9502 19631.0726 -1995.8879 LINE MINIMIZER BRACKET: DX 0.00238284 0.00238284 DU -7.41042 72.1814 DUDX -19742.2 13520.7 47226.3 PRESSURE: 1966 19668.5 9.44839 18.2564 34.7284 19542.8 100.921 20.8668 94.7472 19671.7 GPRESSURE: 1966 -1697.37 -49.4541 3.52641 -58.2301 -2045.54 20.4174 -36.4527 37.3622 -2248.35 ENERGY: 1966 170.8275 557.5366 1690.2798 18.2132 -258382.3195 26256.2797 57.1654 0.0000 0.0000 -229632.0173 0.0000 -229632.0173 -229632.0173 0.0000 19627.6464 -1997.0873 609237.9502 19627.6464 -1997.0873 LINE MINIMIZER BRACKET: DX 0.00141421 0.000968624 DU -13.9181 6.50766 DUDX -19742.2 -56.6774 13520.7 PRESSURE: 1967 19668.7 9.41007 18.1316 34.7043 19542.3 100.692 20.6979 94.5294 19672.3 GPRESSURE: 1967 -1697.08 -49.7248 3.15049 -58.4863 -2046.31 20.2168 -36.5859 37.1313 -2247.74 ENERGY: 1967 171.3721 557.7212 1690.2982 18.2666 -258383.0875 26256.2644 57.1659 0.0000 0.0000 -229631.9990 0.0000 -229631.9990 -229631.9990 0.0000 19627.7709 -1997.0426 609237.9502 19627.7709 -1997.0426 LINE MINIMIZER BRACKET: DX 0.00141421 9.68624e-05 DU -13.9181 0.0182993 DUDX -19742.2 -56.6774 1296.97 PRESSURE: 1968 19668.5 9.44394 18.2406 34.7244 19542.7 100.902 20.8464 94.7293 19671.8 GPRESSURE: 1968 -1697.35 -49.4862 3.48245 -58.2623 -2045.65 20.4023 -36.4706 37.3452 -2248.28 ENERGY: 1968 170.8872 557.5562 1690.2818 18.2191 -258382.4178 26256.2711 57.1654 0.0000 0.0000 -229632.0369 0.0000 -229632.0369 -229632.0369 0.0000 19627.6518 -1997.0917 609237.9502 19627.6518 -1997.0917 LINE MINIMIZER BRACKET: DX 1.11766e-05 8.56858e-05 DU -0.0195497 0.037849 DUDX -56.6774 99.4231 1296.97 PRESSURE: 1969 19668.5 9.43978 18.2391 34.721 19542.7 100.905 20.845 94.7317 19671.8 GPRESSURE: 1969 -1697.35 -49.4904 3.48419 -58.264 -2045.64 20.4068 -36.4717 37.3457 -2248.29 ENERGY: 1969 170.8812 557.5543 1690.2816 18.2185 -258382.4169 26256.2732 57.1654 0.0000 0.0000 -229632.0426 0.0000 -229632.0426 -229632.0426 0.0000 19627.6513 -1997.0913 609237.9502 19627.6513 -1997.0913 LINE MINIMIZER BRACKET: DX 1.00589e-05 1.11766e-06 DU -0.025292 0.00574232 DUDX -56.6774 83.5976 99.4231 PRESSURE: 1970 19668.5 9.44387 18.2394 34.7243 19542.7 100.909 20.8459 94.7343 19671.8 GPRESSURE: 1970 -1697.35 -49.4835 3.48481 -58.258 -2045.63 20.4082 -36.4709 37.3464 -2248.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 170.8758 557.5525 1690.2815 18.2180 -258382.4154 26256.2774 57.1654 0.0000 0.0000 -229632.0448 0.0000 -229632.0448 -229632.0448 0.0000 19627.6509 -1997.0909 609237.9502 19627.6509 -1997.0909 LINE MINIMIZER BRACKET: DX 9.05304e-06 1.00589e-06 DU -0.027522 0.00222996 DUDX -56.6774 69.6778 83.5976 PRESSURE: 1971 19668.5 9.43759 18.2435 34.7199 19542.7 100.905 20.8503 94.7307 19671.8 GPRESSURE: 1971 -1697.34 -49.4861 3.49158 -58.2591 -2045.62 20.4042 -36.4649 37.3437 -2248.29 ENERGY: 1971 170.8709 557.5509 1690.2813 18.2175 -258382.3581 26256.2778 57.1654 0.0000 0.0000 -229631.9943 0.0000 -229631.9943 -229631.9943 0.0000 19627.6582 -1997.0818 609237.9502 19627.6582 -1997.0818 LINE MINIMIZER BRACKET: DX 9.05304e-07 1.00589e-06 DU -0.0504993 0.00222996 DUDX 56.9785 69.6778 83.5976 PRESSURE: 1972 19668.5 9.4439 18.2391 34.7244 19542.7 100.909 20.8458 94.7344 19671.8 GPRESSURE: 1972 -1697.35 -49.4835 3.48454 -58.2579 -2045.63 20.4081 -36.4709 37.3465 -2248.29 ENERGY: 1972 170.8758 557.5525 1690.2815 18.2180 -258382.4155 26256.2775 57.1654 0.0000 0.0000 -229632.0449 0.0000 -229632.0449 -229632.0449 0.0000 19627.6510 -1997.0908 609237.9502 19627.6510 -1997.0908 LINE MINIMIZER REDUCING GRADIENT FROM 22976.8 TO 22.9768 PRESSURE: 1973 19661.8 12.912 16.842 38.5388 19541.2 114.362 18.654 108.108 19668.7 GPRESSURE: 1973 -1708.89 -44.5529 -4.04067 -52.359 -2048.42 37.4951 -37.7726 51.4037 -2259.53 ENERGY: 1973 176.3604 563.8519 1690.4880 18.5660 -258401.8888 26256.7732 57.1848 0.0000 0.0000 -229638.6645 0.0000 -229638.6645 -229638.6645 0.0000 19623.9087 -2005.6122 609237.9502 19623.9087 -2005.6122 PRESSURE: 1974 19651.5 16.3803 15.788 42.3571 19539.9 127.882 16.8048 121.544 19664.6 GPRESSURE: 1974 -1723.13 -39.4852 -11.3215 -46.3632 -2051.15 53.9847 -39.0328 65.0721 -2271.14 ENERGY: 1974 221.9651 588.7075 1691.9060 20.7728 -258408.4696 26263.9970 57.2991 0.0000 0.0000 -229563.8222 0.0000 -229563.8222 -229563.8222 0.0000 19618.6670 -2015.1408 609237.9502 19618.6670 -2015.1408 LINE MINIMIZER BRACKET: DX 0.00204154 0.00204154 DU -6.6196 74.8423 DUDX -22976.8 16592.7 56790.3 PRESSURE: 1975 19665.1 11.4615 17.375 36.9454 19541.9 108.729 19.5203 102.507 19670.1 GPRESSURE: 1975 -1703.7 -46.6309 -0.935035 -54.8352 -2047.2 30.4319 -37.2399 45.563 -2254.75 ENERGY: 1975 169.1888 558.9592 1690.2496 18.1931 -258395.2617 26255.7992 57.1651 0.0000 0.0000 -229645.7067 0.0000 -229645.7067 -229645.7067 0.0000 19625.6904 -2001.8835 609237.9502 19625.6904 -2001.8835 LINE MINIMIZER BRACKET: DX 0.00118763 0.000853904 DU -13.6619 7.04226 DUDX -22976.8 -39.8711 16592.7 PRESSURE: 1976 19664.8 11.6007 17.3165 37.0983 19541.8 109.297 19.4283 103.071 19670 GPRESSURE: 1976 -1704.2 -46.4276 -1.25149 -54.5948 -2047.31 31.1503 -37.2952 46.1524 -2255.24 ENERGY: 1976 169.5901 559.3019 1690.2637 18.2157 -258396.0235 26255.8389 57.1664 0.0000 0.0000 -229645.6468 0.0000 -229645.6468 -229645.6468 0.0000 19625.5200 -2002.2511 609237.9502 19625.5200 -2002.2511 LINE MINIMIZER BRACKET: DX 0.00118763 8.53904e-05 DU -13.6619 0.0599229 DUDX -22976.8 -39.8711 1617.54 PRESSURE: 1977 19665.1 11.4764 17.3682 36.96 19541.9 108.786 19.509 102.563 19670.1 GPRESSURE: 1977 -1703.75 -46.6121 -0.968602 -54.8088 -2047.22 30.5049 -37.2457 45.6215 -2254.8 ENERGY: 1977 169.2257 558.9920 1690.2509 18.1952 -258395.3365 26255.8007 57.1653 0.0000 0.0000 -229645.7067 0.0000 -229645.7067 -229645.7067 0.0000 19625.6708 -2001.9239 609237.9502 19625.6708 -2001.9239 LINE MINIMIZER BRACKET: DX 8.53904e-06 7.68514e-05 DU -3.08739e-06 0.059926 DUDX -39.8711 125.96 1617.54 LINE MINIMIZER REDUCING GRADIENT FROM 19781.6 TO 19.7816 PRESSURE: 1978 19667 0.837963 22.9633 26.6901 19545.7 105.177 24.4448 98.5358 19675 GPRESSURE: 1978 -1703.98 -54.3989 1.51476 -63.7158 -2042.56 24.5481 -29.7004 38.5302 -2256.38 ENERGY: 1978 179.7479 562.9725 1690.8809 17.8315 -258414.3472 26257.1743 57.2185 0.0000 0.0000 -229648.5216 0.0000 -229648.5216 -229648.5216 0.0000 19629.2293 -2000.9759 609237.9502 19629.2293 -2000.9759 PRESSURE: 1979 19663.9 -9.85116 27.845 16.3683 19548.5 100.936 28.6687 93.8757 19678.9 GPRESSURE: 1979 -1708.77 -62.1259 3.47413 -72.5602 -2038.85 17.4879 -22.7762 30.4607 -2258.42 ENERGY: 1979 232.2359 586.0237 1693.1924 19.9937 -258421.2337 26264.2623 57.3685 0.0000 0.0000 -229568.1572 0.0000 -229568.1572 -229568.1572 0.0000 19630.4208 -2002.0109 609237.9502 19630.4208 -2002.0109 LINE MINIMIZER BRACKET: DX 0.00222777 0.00222777 DU -2.81484 80.3644 DUDX -19781.6 17335.8 54857.3 PRESSURE: 1980 19666.7 5.80111 20.4136 31.4819 19544.1 106.912 22.2033 100.464 19672.8 GPRESSURE: 1980 -1705.93 -49.6067 4.17921 -57.7904 -2042.93 29.1399 -32.8732 40.7803 -2257.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 169.6163 558.7487 1690.3769 17.6845 -258407.0092 26255.8664 57.1816 0.0000 0.0000 -229657.5348 0.0000 -229657.5348 -229657.5348 0.0000 19627.8780 -2002.1699 609237.9502 19627.8780 -2002.1699 LINE MINIMIZER BRACKET: DX 0.00118956 0.00103822 DU -11.828 9.0132 DUDX -19781.6 -33.6829 17335.8 PRESSURE: 1981 19666.8 5.30452 20.675 31.0022 19544.3 106.748 22.4336 100.282 19673.1 GPRESSURE: 1981 -1705.94 -49.9678 4.29737 -58.2046 -2042.72 28.8671 -32.522 40.4558 -2257.71 ENERGY: 1981 170.2189 558.9841 1690.4104 17.6744 -258407.8281 26255.9470 57.1844 0.0000 0.0000 -229657.4090 0.0000 -229657.4090 -229657.4090 0.0000 19628.0426 -2002.1252 609237.9502 19628.0426 -2002.1252 LINE MINIMIZER BRACKET: DX 0.00118956 0.000103822 DU -11.828 0.125785 DUDX -19781.6 -33.6829 1697.68 PRESSURE: 1982 19666.7 5.7521 20.4457 31.4343 19544.1 106.901 22.231 100.453 19672.9 GPRESSURE: 1982 -1705.93 -49.6439 4.19622 -57.8332 -2042.9 29.1207 -32.8335 40.758 -2257.64 ENERGY: 1982 169.6725 558.7704 1690.3801 17.6832 -258407.0422 26255.8759 57.1819 0.0000 0.0000 -229657.4782 0.0000 -229657.4782 -229657.4782 0.0000 19627.9026 -2002.1565 609237.9502 19627.9026 -2002.1565 LINE MINIMIZER BRACKET: DX 0.00118956 1.03822e-05 DU -11.828 0.0565841 DUDX -19781.6 -33.6829 139.183 PRESSURE: 1983 19666.7 5.79602 20.4191 31.4766 19544.1 106.913 22.2081 100.466 19672.8 GPRESSURE: 1983 -1705.91 -49.6117 4.18377 -57.7949 -2042.92 29.1403 -32.8661 40.782 -2257.64 ENERGY: 1983 169.6219 558.7508 1690.3772 17.6844 -258406.9633 26255.8716 57.1816 0.0000 0.0000 -229657.4757 0.0000 -229657.4757 -229657.4757 0.0000 19627.8904 -2002.1580 609237.9502 19627.8904 -2002.1580 LINE MINIMIZER BRACKET: DX 0.00118956 1.03822e-06 DU -11.828 0.0590759 DUDX -19781.6 -33.6829 -16.5137 PRESSURE: 1984 19666.7 5.80115 20.414 31.4818 19544.1 106.911 22.2033 100.464 19672.8 GPRESSURE: 1984 -1705.93 -49.6066 4.17952 -57.7905 -2042.93 29.1398 -32.8731 40.7803 -2257.66 ENERGY: 1984 169.6163 558.7487 1690.3769 17.6845 -258407.0090 26255.8663 57.1816 0.0000 0.0000 -229657.5347 0.0000 -229657.5347 -229657.5347 0.0000 19627.8780 -2002.1699 609237.9502 19627.8780 -2002.1699 LINE MINIMIZER REDUCING GRADIENT FROM 19990.1 TO 19.9901 PRESSURE: 1985 19652.8 11.5605 20.1274 37.4578 19547.4 107.191 21.2935 100.203 19672.6 GPRESSURE: 1985 -1723 -38.4228 -1.92981 -46.4646 -2043.5 26.3934 -32.5352 43.9228 -2261.71 ENERGY: 1985 176.5303 562.5739 1690.6382 18.0342 -258426.6818 26255.8869 57.2355 0.0000 0.0000 -229665.7829 0.0000 -229665.7829 -229665.7829 0.0000 19624.2942 -2009.4023 609237.9502 19624.2942 -2009.4023 PRESSURE: 1986 19635.9 17.3412 19.7381 43.4523 19550.1 106.937 20.2813 99.4078 19671.1 GPRESSURE: 1986 -1742.2 -27.0336 -7.98452 -34.9406 -2044.48 22.7172 -32.3208 46.3478 -2267 ENERGY: 1986 215.6803 580.7717 1692.0986 21.1818 -258435.1013 26260.8391 57.3773 0.0000 0.0000 -229607.1525 0.0000 -229607.1525 -229607.1525 0.0000 19619.0402 -2017.8919 609237.9502 19619.0402 -2017.8919 LINE MINIMIZER BRACKET: DX 0.00208392 0.00208392 DU -8.24812 58.6303 DUDX -19990.1 12008.8 44254.7 PRESSURE: 1987 19658.4 9.39529 20.2445 35.2102 19546.3 107.146 21.6442 100.363 19672.8 GPRESSURE: 1987 -1716.33 -42.6507 0.36197 -50.7508 -2043.22 27.5348 -32.6517 42.8198 -2260.04 ENERGY: 1987 170.1342 559.4492 1690.3969 17.5790 -258420.6191 26255.3248 57.2049 0.0000 0.0000 -229670.5300 0.0000 -229670.5300 -229670.5300 0.0000 19625.8341 -2006.5284 609237.9502 19625.8341 -2006.5284 LINE MINIMIZER BRACKET: DX 0.00130025 0.000783672 DU -12.9953 4.74719 DUDX -19990.1 -60.7034 12008.8 PRESSURE: 1988 19657.9 9.60192 20.2319 35.4254 19546.4 107.152 21.6081 100.348 19672.8 GPRESSURE: 1988 -1716.97 -42.237 0.133193 -50.3326 -2043.25 27.4293 -32.6414 42.9283 -2260.21 ENERGY: 1988 170.5682 559.6698 1690.4132 17.6068 -258421.3141 26255.3481 57.2074 0.0000 0.0000 -229670.5006 0.0000 -229670.5006 -229670.5006 0.0000 19625.6880 -2006.8097 609237.9502 19625.6880 -2006.8097 LINE MINIMIZER BRACKET: DX 0.00130025 7.83672e-05 DU -12.9953 0.0294943 DUDX -19990.1 -60.7034 1143.8 PRESSURE: 1989 19658.3 9.41878 20.2355 35.2341 19546.3 107.148 21.6331 100.364 19672.8 GPRESSURE: 1989 -1716.4 -42.6045 0.330993 -50.7061 -2043.22 27.5274 -32.658 42.8331 -2260.07 ENERGY: 1989 170.1756 559.4704 1690.3984 17.5816 -258420.7151 26255.3192 57.2052 0.0000 0.0000 -229670.5648 0.0000 -229670.5648 -229670.5648 0.0000 19625.8108 -2006.5647 609237.9502 19625.8108 -2006.5647 LINE MINIMIZER BRACKET: DX 7.83672e-06 7.05305e-05 DU -0.0347362 0.0642305 DUDX -60.7034 59.8142 1143.8 PRESSURE: 1990 19658.3 9.41599 20.2369 35.2309 19546.3 107.154 21.6344 100.368 19672.8 GPRESSURE: 1990 -1716.38 -42.6105 0.334892 -50.7115 -2043.23 27.5369 -32.6546 42.8354 -2260.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 170.1714 559.4682 1690.3983 17.5813 -258420.6978 26255.3190 57.2052 0.0000 0.0000 -229670.5544 0.0000 -229670.5544 -229670.5544 0.0000 19625.8150 -2006.5584 609237.9502 19625.8150 -2006.5584 LINE MINIMIZER BRACKET: DX 7.83672e-07 7.05305e-05 DU -0.0104294 0.0642305 DUDX 47.5853 59.8142 1143.8 PRESSURE: 1991 19658.3 9.41857 20.2355 35.234 19546.3 107.148 21.6331 100.364 19672.8 GPRESSURE: 1991 -1716.4 -42.6047 0.331057 -50.7061 -2043.22 27.5277 -32.658 42.8333 -2260.07 ENERGY: 1991 170.1756 559.4704 1690.3984 17.5816 -258420.7152 26255.3192 57.2052 0.0000 0.0000 -229670.5649 0.0000 -229670.5649 -229670.5649 0.0000 19625.8108 -2006.5647 609237.9502 19625.8108 -2006.5647 LINE MINIMIZER REDUCING GRADIENT FROM 21153.1 TO 21.1531 PRESSURE: 1992 19669.8 10.7976 15.0112 36.5543 19540.5 104.344 15.9641 97.0678 19659 GPRESSURE: 1992 -1703.27 -41.2937 -9.42811 -42.8544 -2050.73 24.1016 -37.529 41.4097 -2273.73 ENERGY: 1992 172.3147 561.0230 1690.6882 18.0034 -258439.8838 26256.3703 57.2975 0.0000 0.0000 -229684.1867 0.0000 -229684.1867 -229684.1867 0.0000 19623.1205 -2009.2417 609237.9502 19623.1205 -2009.2417 PRESSURE: 1993 19680 12.0985 9.67677 37.7955 19534.6 101.298 10.1843 93.5377 19644.9 GPRESSURE: 1993 -1690.43 -40.1799 -19.2343 -35.051 -2057.77 20.1063 -42.6076 39.5524 -2287.06 ENERGY: 1993 197.9454 573.9297 1691.6878 19.5020 -258448.6075 26261.9450 57.4560 0.0000 0.0000 -229646.1415 0.0000 -229646.1415 -229646.1415 0.0000 19619.8641 -2011.7514 609237.9502 19619.8641 -2011.7514 LINE MINIMIZER BRACKET: DX 0.00185308 0.00185308 DU -13.6218 38.0452 DUDX -21153.1 6524.1 34516.3 PRESSURE: 1994 19667.3 10.48 16.2439 36.25 19541.9 105.012 17.3019 97.8536 19662.3 GPRESSURE: 1994 -1706.31 -41.5815 -7.12952 -44.7029 -2048.96 24.9502 -36.3704 41.7647 -2270.52 ENERGY: 1994 169.6989 559.6350 1690.5537 17.8087 -258436.2465 26255.7465 57.2699 0.0000 0.0000 -229685.5339 0.0000 -229685.5339 -229685.5339 0.0000 19623.8302 -2008.5976 609237.9502 19623.8302 -2008.5976 LINE MINIMIZER BRACKET: DX 0.00141742 0.000435665 DU -14.969 1.34719 DUDX -21153.1 -16.1889 6524.1 LINE MINIMIZER REDUCING GRADIENT FROM 23308.4 TO 23.3084 PRESSURE: 1995 19653.3 12.1815 19.0872 37.8492 19534.3 106.005 19.6647 98.3494 19663.7 GPRESSURE: 1995 -1726.82 -42.3155 -3.74885 -42.4058 -2057.04 22.5345 -29.9459 43.5066 -2267.31 ENERGY: 1995 172.9412 561.2256 1691.1210 18.0861 -258453.4144 26257.4454 57.4286 0.0000 0.0000 -229695.1667 0.0000 -229695.1667 -229695.1667 0.0000 19617.0839 -2017.0554 609237.9502 19617.0839 -2017.0554 PRESSURE: 1996 19637.8 14.1163 22.4752 39.6846 19525.2 106.69 22.573 98.538 19663.8 GPRESSURE: 1996 -1748 -42.8999 0.231259 -39.8015 -2066.4 19.4257 -23.1251 44.5874 -2264.72 ENERGY: 1996 203.1385 575.9643 1692.6638 20.1395 -258461.1630 26263.2466 57.6574 0.0000 0.0000 -229648.3529 0.0000 -229648.3529 -229648.3529 0.0000 19608.9098 -2026.3745 609237.9502 19608.9098 -2026.3745 LINE MINIMIZER BRACKET: DX 0.00161124 0.00161124 DU -9.63281 46.8138 DUDX -23308.4 11458.7 46741 PRESSURE: 1997 19658.1 11.5863 18.0994 37.2899 19536.9 105.7 18.8357 98.2078 19663.4 GPRESSURE: 1997 -1719.98 -42.0965 -4.91842 -43.2022 -2054.22 23.3976 -32.0962 42.9903 -2268.3 ENERGY: 1997 168.9144 559.2460 1690.8263 17.8021 -258448.8110 26256.4543 57.3687 0.0000 0.0000 -229698.1994 0.0000 -229698.1994 -229698.1994 0.0000 19619.4663 -2014.1710 609237.9502 19619.4663 -2014.1710 LINE MINIMIZER BRACKET: DX 0.00108183 0.000529405 DU -12.6655 3.03271 DUDX -23308.4 -26.1571 11458.7 PRESSURE: 1998 19657.6 11.6443 18.2019 37.3433 19536.7 105.735 18.9211 98.2252 19663.4 GPRESSURE: 1998 -1720.67 -42.1173 -4.79689 -43.1313 -2054.51 23.3184 -31.8804 43.0458 -2268.19 ENERGY: 1998 169.1863 559.3797 1690.8510 17.8219 -258449.3228 26256.5317 57.3743 0.0000 0.0000 -229698.1779 0.0000 -229698.1779 -229698.1779 0.0000 19619.2345 -2014.4553 609237.9502 19619.2345 -2014.4553 LINE MINIMIZER BRACKET: DX 0.00108183 5.29405e-05 DU -12.6655 0.0214365 DUDX -23308.4 -26.1571 1119.37 PRESSURE: 1999 19658 11.595 18.1121 37.2974 19536.9 105.711 18.846 98.2189 19663.4 GPRESSURE: 1999 -1720.07 -42.0957 -4.90346 -43.1968 -2054.27 23.3996 -32.073 43.0047 -2268.28 ENERGY: 1999 168.9403 559.2587 1690.8287 17.8040 -258448.8670 26256.4526 57.3693 0.0000 0.0000 -229698.2134 0.0000 -229698.2134 -229698.2134 0.0000 19619.4367 -2014.2058 609237.9502 19619.4367 -2014.2058 LINE MINIMIZER BRACKET: DX 5.29405e-06 4.76464e-05 DU -0.0140757 0.0355122 DUDX -26.1571 88.3329 1119.37 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 0.044 seconds, 215.922 MB of memory in use PRESSURE: 2000 19658 11.5953 18.1128 37.2974 19536.9 105.712 18.8457 98.2182 19663.4 GPRESSURE: 2000 -1719.52 -42.3073 -5.15958 -43.5292 -2053.32 25.0606 -32.5129 43.4688 -2268.79 TIMING: 2000 CPU: 6.51063, 0.00427172/step Wall: 6.51063, 0.00427172/step, 0 hours remaining, 215.921875 MB of memory 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 168.9403 559.2587 1690.8287 17.8040 -258448.8667 26256.4530 57.3693 0.0000 0.0000 -229698.2128 0.0000 -229698.2128 -229698.2128 0.0000 19619.4369 -2013.8756 609237.9502 19619.4369 -2013.8756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.004 seconds, 215.926 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 0.234 seconds, 215.926 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 The last velocity output (seq=-2) takes 0.152 seconds, 217.262 MB of memory in use ==================================================== WallClock: 12.051246 CPUTime: 12.051247 Memory: 217.261719 MB [Partition 0][Node 0] End of program Application 48676211 resources: utime ~1899s, stime ~40s, Rss ~226432, inblocks ~412367, outblocks ~694365