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-rc1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Apr-16-49226 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 1 physical rank 1 will use CUDA device of pe 4 Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 0 physical rank 0 will use CUDA device of pe 4 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 2 physical rank 2 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 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 8 physical rank 1 will use CUDA device of pe 7 Pe 12 physical rank 5 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 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 Tue Sep 13 16:23:43 CDT 2016 by jphillip on h2ologin1 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0286539 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.0234 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/trudack/md/qwikMD/1qhj_membrane_0925/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 1 102.681 0 0 Info: PERIODIC CELL BASIS 2 0 100.864 0 Info: PERIODIC CELL BASIS 3 0 0 90.996 Info: PERIODIC CELL CENTER -0.380358 -0.725538 1.44908 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 2.5 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19 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 ANISOTROPIC Info: SHAPE OF CELL IS CONSTRAINED IN X-Y PLANE 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 108 108 96 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 1474837135 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 1qhj_membrane_QwikMD.pdb Info: STRUCTURE FILE 1qhj_membrane_QwikMD.psf Info: PARAMETER file: CHARMM format! 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: SUMMARY OF PARAMETERS: Info: 942 BONDS Info: 2731 ANGLES Info: 6593 DIHEDRAL Info: 211 IMPROPER Info: 6 CROSSTERM Info: 357 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: VDW TYPE NAME CR15 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR14 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR13 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR12 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR11 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR10 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR9 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR8 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR7 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR6 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR5 MATCHES PARAMETER TYPE NAME CR* Info: TIME FOR READING PSF FILE: 10.7345 Info: Reading pdb file 1qhj_membrane_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.229324 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 80594 ATOMS Info: 65063 BONDS Info: 81337 ANGLES Info: 92351 DIHEDRALS Info: 987 IMPROPERS Info: 225 CROSSTERMS Info: 0 EXCLUSIONS Info: 913 CONSTRAINTS Info: 66657 RIGID BONDS Info: 175125 DEGREES OF FREEDOM Info: 29198 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 29198 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 479053 amu Info: TOTAL CHARGE = 1.41375e-05 e Info: MASS DENSITY = 0.844101 g/cm^3 Info: ATOM DENSITY = 0.0855173 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 14.4956 s, 182.711 MB of memory in use Info: Startup phase 0 took 0.000346731 s, 182.969 MB of memory in use Info: ADDED 238567 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.193622 s, 204.824 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 357 x 357 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.0101243 s, 210.352 MB of memory in use Info: Startup phase 3 took 0.000236476 s, 210.504 MB of memory in use Info: Startup phase 4 took 0.00176528 s, 212.742 MB of memory in use Info: Startup phase 5 took 0.000223599 s, 212.871 MB of memory in use Info: PATCH GRID IS 10 (PERIODIC) BY 5 (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 (72) HAS 596 ATOMS Info: TORUS A SIZE 24 USING 3 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 19 20 21 22 23 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 0.0444665 s, 227.043 MB of memory in use Info: PME using 54 and 54 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 2 6 9 13 15 16 20 23 25 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.253409 s, 227.594 MB of memory in use Info: Startup phase 8 took 0.00381237 s, 227.594 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00232426 s, 227.605 MB of memory in use Info: CREATING 7174 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 347 unique exclusion lists needing 1248 bytes Pe 10 hosts 0 local and 5 remote patches for pe 7 Pe 11 hosts 0 local and 5 remote patches for pe 7 Pe 13 hosts 0 local and 5 remote patches for pe 7 Pe 12 hosts 0 local and 8 remote patches for pe 7 Pe 8 hosts 0 local and 9 remote patches for pe 7 Pe 9 hosts 0 local and 7 remote patches for pe 7 Pe 7 hosts 0 local and 6 remote patches for pe 7 Pe 5 hosts 0 local and 8 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 1 hosts 0 local and 8 remote patches for pe 4 Pe 6 hosts 0 local and 8 remote patches for pe 4 Pe 3 hosts 0 local and 5 remote patches for pe 4 Pe 2 hosts 0 local and 10 remote patches for pe 4 Pe 4 hosts 0 local and 9 remote patches for pe 4 Info: Startup phase 10 took 0.0522595 s, 232.832 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 0.000458028 s, 232.863 MB of memory in use Info: Startup phase 12 took 8.4616e-05 s, 232.863 MB of memory in use Info: Finished startup at 15.0587 s, 232.863 MB of memory in use TCL: Minimizing for 2000 steps Pe 4 has 0 local and 52 remote patches and 0 local and 230 remote computes. Pe 7 has 0 local and 45 remote patches and 0 local and 230 remote computes. PRESSURE: 0 2.63305e+07 -484250 4.55709e+06 -484251 4.04443e+07 -4.19939e+06 4.55709e+06 -4.19937e+06 2.99792e+07 GPRESSURE: 0 2.43908e+07 285087 4.42152e+06 -41326.9 4.04561e+07 -4.0923e+06 4.78076e+06 -4.00897e+06 2.94157e+07 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 3834.0021 19425.0163 15008.2306 126.4716 -116209.1261 135587903.8885 0.0000 0.0000 0.0000 135510088.4830 0.0000 135510088.4830 135510088.4830 0.0000 32251322.9448 31420904.2796 942428.8637 32251322.9448 31420904.2796 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 2150 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 1.14702e+07 -1.80618e+06 1.4092e+06 -1.80617e+06 1.75302e+07 -812241 1.4092e+06 -812239 1.64852e+07 GPRESSURE: 1 1.10123e+07 -1.17465e+06 1.50105e+06 -2.46943e+06 1.94552e+07 -668626 2.17023e+06 -472679 1.62667e+07 ENERGY: 1 5540.6508 20359.4501 15031.8560 131.5274 -116487.6263 63051673.5828 0.0000 0.0000 0.0000 62976249.4408 0.0000 62976249.4408 62976249.4408 0.0000 15161859.3751 15578063.3284 942428.8637 15161859.3751 15578063.3284 MINIMIZER SLOWLY MOVING 1792 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 6.01752e+06 -1.11067e+06 832402 -1.11067e+06 9.46269e+06 -328857 832401 -328860 9.63907e+06 GPRESSURE: 2 6.58237e+06 -925721 1.00399e+06 -2.2207e+06 1.1308e+07 -183620 1.59592e+06 -688392 9.73189e+06 ENERGY: 2 9804.0942 22785.2629 15083.6474 150.7337 -116518.8066 32817886.9244 0.0000 0.0000 0.0000 32749191.8562 0.0000 32749191.8562 32749191.8562 0.0000 8373092.5123 9207430.2540 942428.8637 8373092.5123 9207430.2540 MINIMIZER SLOWLY MOVING 1422 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.62191e+06 -207171 156358 -207172 3.80162e+06 568362 156359 568363 4.13752e+06 GPRESSURE: 3 3.37777e+06 -505982 336927 -1.06572e+06 5.01698e+06 691050 450978 507908 4.24858e+06 ENERGY: 3 15613.5023 26061.5198 15154.8339 171.1494 -116492.9694 13947321.8622 0.0000 0.0000 0.0000 13887829.8983 0.0000 13887829.8983 13887829.8983 0.0000 3520347.9014 4214445.3963 942428.8637 3520347.9014 4214445.3963 MINIMIZER SLOWLY MOVING 1172 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 1.62258e+06 -3031.84 34966.4 -3031.02 2.11539e+06 96890.6 34966.6 96889.5 1.80564e+06 GPRESSURE: 4 2.65865e+06 -390244 239863 -545776 3.2101e+06 96050.3 290841 139891 1.92936e+06 ENERGY: 4 22214.3829 29794.6008 15241.3817 205.4139 -116628.0673 7309151.9397 0.0000 0.0000 0.0000 7259979.6519 0.0000 7259979.6519 7259979.6519 0.0000 1847867.9607 2599368.8143 942428.8637 1847867.9607 2599368.8143 MINIMIZER SLOWLY MOVING 986 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.16308e+06 -216378 -94730.1 -216377 1.29634e+06 113624 -94730.6 113625 934432 GPRESSURE: 5 2.08613e+06 -643332 -1342.21 -704420 2.09243e+06 75973.8 -95317.5 257287 971821 ENERGY: 5 28295.5185 33481.1468 15309.9197 248.7268 -116709.6054 4138911.3709 0.0000 0.0000 0.0000 4099537.0773 0.0000 4099537.0773 4099537.0773 0.0000 1131283.5699 1716794.0530 942428.8637 1131283.5699 1716794.0530 MINIMIZER SLOWLY MOVING 764 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 672032 -66741.4 10890.8 -66741.5 523810 -21381.8 10890.8 -21381.5 433173 GPRESSURE: 6 1.20361e+06 -85562.6 3274.96 -212017 837886 -23947 45058.6 -283.118 452910 ENERGY: 6 34026.4307 36938.5587 15372.2629 248.6736 -116762.1742 1907885.9566 0.0000 0.0000 0.0000 1877709.7084 0.0000 1877709.7084 1877709.7084 0.0000 543005.1186 831470.2875 942428.8637 543005.1186 831470.2875 MINIMIZER SLOWLY MOVING 594 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 263492 16096.8 -1102.84 16096.8 312900 -33608.4 -1102.89 -33608.4 251438 GPRESSURE: 7 420729 39649 -7420.26 -21991.5 515560 -46060.6 9433.93 -50699.6 271959 ENERGY: 7 38218.1785 39579.0666 15397.1297 243.3658 -116781.7507 940253.2354 0.0000 0.0000 0.0000 916909.2254 0.0000 916909.2254 916909.2254 0.0000 275943.1916 402749.4346 942428.8637 275943.1916 402749.4346 MINIMIZER SLOWLY MOVING 488 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 151659 3589.66 5085.3 3589.69 161614 -9673.49 5085.27 -9673.55 167615 GPRESSURE: 8 241779 5782.83 -808.282 -19269.9 256704 -14468.7 20246.4 -16554.1 179242 ENERGY: 8 42299.4912 41882.5529 15412.7804 243.3658 -116757.7748 540760.2865 0.0000 0.0000 0.0000 523840.7021 0.0000 523840.7021 523840.7021 0.0000 160296.0574 225908.1744 942428.8637 160296.0574 225908.1744 MINIMIZER SLOWLY MOVING 310 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 119232 -3585.16 6570.54 -3585.16 120670 -5017.97 6570.53 -5017.98 126950 GPRESSURE: 9 191711 -14348.5 1461.39 -21915.6 186959 -7603.98 22056.4 -10189.2 133460 ENERGY: 9 44962.2175 43595.3696 15422.1181 243.3658 -116760.7433 405318.0757 0.0000 0.0000 0.0000 392780.4035 0.0000 392780.4035 392780.4035 0.0000 122283.7175 170710.3080 942428.8637 122283.7175 170710.3080 MINIMIZER SLOWLY MOVING 199 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 98782.7 -3477.04 6940.05 -3477.03 105612 -2091.36 6940.07 -2091.34 106897 GPRESSURE: 10 152262 -18429.6 6635.12 -19113.2 156284 -7324.87 23256.2 -5957.61 109445 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 45924.3948 44156.7530 15428.7025 243.3658 -116761.2550 338843.4252 0.0000 0.0000 0.0000 327835.3863 0.0000 327835.3863 327835.3863 0.0000 103764.0685 139330.4680 942428.8637 103764.0685 139330.4680 MINIMIZER SLOWLY MOVING 121 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 11 93788.8 -3367.14 7063.77 -3367.12 101919 -1812.27 7063.8 -1812.25 98853.1 GPRESSURE: 11 143901 -19865 8024.18 -17214.1 147693 -8020.59 26108.4 -6886.96 100538 ENERGY: 11 46935.4672 44802.7509 15436.4783 243.3658 -116765.0749 317896.0548 0.0000 0.0000 0.0000 308549.0422 0.0000 308549.0422 308549.0422 0.0000 98187.0053 130710.7995 942428.8637 98187.0053 130710.7995 MINIMIZER SLOWLY MOVING 79 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 12 92085.6 -1183.43 7436.59 -1183.42 97371.7 -519.602 7436.6 -519.585 96014.5 GPRESSURE: 12 140672 -15216 7685.1 -8591.76 137401 -3905.65 25263.1 -4564.45 96730.9 ENERGY: 12 47291.6214 44987.4285 15435.4397 243.3658 -116769.0439 306056.2886 0.0000 0.0000 0.0000 297245.1002 0.0000 297245.1002 297245.1002 0.0000 95157.2486 124934.8777 942428.8637 95157.2486 124934.8777 MINIMIZER SLOWLY MOVING 45 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 13 91291.8 346.06 6830.67 346.072 93919.7 2142.36 6830.68 2142.38 93222.5 GPRESSURE: 13 138218 -13069.6 5485.92 -1103.9 130635 1853.65 21690.5 473.189 91012.6 ENERGY: 13 47392.9174 45077.8178 15439.2494 243.3658 -116769.9190 296347.6104 0.0000 0.0000 0.0000 287731.0418 0.0000 287731.0418 287731.0418 0.0000 92811.3299 119955.0385 942428.8637 92811.3299 119955.0385 MINIMIZER SLOWLY MOVING 22 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 14 92194.2 1454.65 7411.33 1454.67 93783.2 3070.53 7411.33 3070.55 93190.7 GPRESSURE: 14 139480 -13070.3 5311.22 2592.36 129077 3288.21 22350.7 1224.43 90199.2 ENERGY: 14 47388.7711 45122.7615 15442.7483 243.3658 -116769.2341 294724.1119 0.0000 0.0000 0.0000 286152.5245 0.0000 286152.5245 286152.5245 0.0000 93056.0407 119585.3215 942428.8637 93056.0407 119585.3215 MINIMIZER SLOWLY MOVING 15 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 15 86657.9 -1033.94 5693.63 -1033.93 92447.6 2239.28 5693.64 2239.3 92586 GPRESSURE: 15 122182 -11851.6 4041.65 -5102.8 129288 2723.27 17018.1 1440.91 89733 ENERGY: 15 47389.2038 45162.9705 15445.8873 243.3658 -116769.0617 285886.3013 0.0000 0.0000 0.0000 277358.6671 0.0000 277358.6671 277358.6671 0.0000 90563.8439 113734.3605 942428.8637 90563.8439 113734.3605 MINIMIZER SLOWLY MOVING 12 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 16 85011.2 -1868.54 5082.09 -1868.53 91952.2 1935.28 5082.1 1935.3 92317.6 GPRESSURE: 16 117532 -11698.8 3645.37 -7546.41 129386 2554.55 15234.6 1532.23 89532.1 ENERGY: 16 47389.1883 45208.5844 15449.1143 243.3658 -116768.7692 283173.9678 0.0000 0.0000 0.0000 274695.4515 0.0000 274695.4515 274695.4515 0.0000 89760.3410 112149.9768 942428.8637 89760.3410 112149.9768 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 17 84784.4 -1962.77 4998.29 -1962.76 91868.8 1896.35 4998.3 1896.36 92239.8 GPRESSURE: 17 116669 -11505.6 3598.27 -7936.01 129488 2565.83 14871.4 1619.03 89448.8 ENERGY: 17 47388.9305 45229.3993 15449.2446 243.3658 -116768.5955 282738.8946 0.0000 0.0000 0.0000 274281.2393 0.0000 274281.2393 274281.2393 0.0000 89630.9691 111868.5855 942428.8637 89630.9691 111868.5855 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.91216e+09 TO 3.91216e+06 PRESSURE: 18 59558.6 -1640.53 3436.34 -1640.54 65380.5 1847.9 3436.44 1848 61657 GPRESSURE: 18 71036.4 -5429.49 2778.94 -5189.94 81320.4 1868.69 8706.66 3041.55 59466.8 ENERGY: 18 48031.5146 46124.5390 15492.0027 264.5274 -116814.1524 189603.9205 0.0039 0.0000 0.0000 182702.3558 0.0000 182702.3558 182702.3558 0.0000 62198.6947 70607.8695 942428.8637 62198.6947 70607.8695 PRESSURE: 19 45606.1 -1502.15 2780.85 -1502.18 50471.2 1698.91 2781.01 1699.09 44766.2 GPRESSURE: 19 51133.1 -3285.19 2239.62 -3969.56 58953.8 1491.9 6046.65 2512.65 41557.1 ENERGY: 19 49095.1551 47550.8690 15546.8988 289.4155 -116871.4041 137610.6950 0.0156 0.0000 0.0000 133221.6449 0.0000 133221.6449 133221.6449 0.0000 46947.8468 50547.9866 942428.8637 46947.8468 50547.9866 LDB: ============= START OF LOAD BALANCING ============== 15.1793 LDB: ============== END OF LOAD BALANCING =============== 15.1795 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.1812 PRESSURE: 20 37246.7 -1690.11 2345.18 -1690.17 41294.3 1324.88 2345.41 1325.15 34722.3 GPRESSURE: 20 39013.1 -2613.65 1995.26 -4213.39 45740.8 1145.8 3896.19 1076.78 31270.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 50559.5545 49497.3178 15611.0398 318.0671 -116944.2516 106186.5242 0.0350 0.0000 0.0000 105228.2869 0.0000 105228.2869 105228.2869 0.0000 37754.4362 38674.8506 942428.8637 37754.4362 38674.8506 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.29472e+08 TO 429472 PRESSURE: 21 35341.2 -1750.71 2239.73 -1750.79 39214 1516.17 2240.01 1516.49 32532.2 GPRESSURE: 21 36429.9 -2866.88 1920.04 -3791.25 42688.7 1431.51 3490.41 2415.16 28808.8 ENERGY: 21 48711.5197 48864.4996 15606.9399 306.1029 -117020.3784 98596.6354 0.0475 0.0000 0.0000 95065.3665 0.0000 95065.3665 95065.3665 0.0000 35695.7985 35975.7656 942428.8637 35695.7985 35975.7656 PRESSURE: 22 33824.6 -1746.02 2185.81 -1746.12 37614.8 1494.91 2186.13 1495.28 31278.5 GPRESSURE: 22 34380.6 -3039.92 1877.54 -3634.22 40590.6 1439.22 3691.16 2521.7 27452.8 ENERGY: 22 46947.2718 48278.4496 15603.5631 294.4852 -117097.2818 93057.1997 0.0620 0.0000 0.0000 87083.7496 0.0000 87083.7496 87083.7496 0.0000 34239.2926 34141.3013 942428.8637 34239.2926 34141.3013 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.35577e+08 TO 235577 PRESSURE: 23 30286.4 -1577.92 1982.51 -1578.08 34090.2 1222.18 1982.96 1222.73 27761.8 GPRESSURE: 23 29657.6 -2803 1716.33 -3486.93 35877.4 1103.41 3224.92 1853.7 23508.1 ENERGY: 23 41020.8150 46308.3566 15585.5872 261.6797 -117408.6917 79077.5066 0.1275 0.0000 0.0000 64845.3809 0.0000 64845.3809 64845.3809 0.0000 30712.8156 29681.0577 942428.8637 30712.8156 29681.0577 PRESSURE: 24 27643.4 -1414.1 1794.46 -1414.32 31526.8 1052.34 1795.07 1053.06 25434 GPRESSURE: 24 26111.5 -2639.7 1573.05 -3403.19 32452.5 864.963 2772 1416.75 20865.3 ENERGY: 24 35906.2999 44766.0615 15574.7744 232.5957 -117720.9135 68728.6064 0.2165 0.0000 0.0000 47487.6409 0.0000 47487.6409 47487.6409 0.0000 28201.4241 26476.4293 942428.8637 28201.4241 26476.4293 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.40373e+08 TO 140373 PRESSURE: 25 25876.2 -1494.13 1893.17 -1494.43 28992.9 1121.94 1893.92 1122.81 23369.1 GPRESSURE: 25 23712 -2791.49 1644.21 -2773.44 28709.5 1030.12 3148.76 1721.41 18678.1 ENERGY: 25 32195.9925 43606.1951 15564.0588 222.0575 -118081.3483 60268.6368 0.2888 0.0000 0.0000 33775.8812 0.0000 33775.8812 33775.8812 0.0000 26079.3851 23699.8399 942428.8637 26079.3851 23699.8399 PRESSURE: 26 24768.7 -1387.41 2201.16 -1387.79 27220.7 1243.19 2202.05 1244.22 22679.9 GPRESSURE: 26 22259.1 -2719.34 1972.62 -2023.79 25951.8 1250.18 4078.57 1726.68 18060.9 ENERGY: 26 28963.3204 42757.4408 15558.5316 212.8531 -118440.6323 55078.1334 0.3726 0.0000 0.0000 24130.0196 0.0000 24130.0196 24130.0196 0.0000 24889.7515 22090.5986 942428.8637 24889.7515 22090.5986 PRESSURE: 27 24362.8 -1181.17 2878.38 -1181.62 25900.2 1485.39 2879.41 1486.57 23225.5 GPRESSURE: 27 21930.2 -2565.62 2808.25 -1072.9 23727.2 1662.35 6023.68 1713 18913 ENERGY: 27 26212.8798 42216.7001 15557.8411 204.9692 -118795.9053 52697.9287 0.4679 0.0000 0.0000 18094.8815 0.0000 18094.8815 18094.8815 0.0000 24496.1859 21523.4823 942428.8637 24496.1859 21523.4823 PRESSURE: 28 24938.6 -961.473 4090.52 -962.01 24901.9 1835.16 4091.7 1836.48 25188.3 GPRESSURE: 28 23273.9 -2333.96 4494.88 56.3098 21897.7 2277.54 9424.37 1793.68 21550 ENERGY: 28 23947.3963 41975.8411 15561.8034 198.3941 -119145.5349 53507.4480 0.5746 0.0000 0.0000 16045.9226 0.0000 16045.9226 16045.9226 0.0000 25009.5977 22240.5307 942428.8637 25009.5977 22240.5307 PRESSURE: 29 26775.8 -924.613 5746.4 -925.217 24201.8 2263.19 5747.71 2264.67 28849 GPRESSURE: 29 26792.5 -1994.72 7166.45 917.637 20543 2956.24 14003.9 2215.86 26281.6 ENERGY: 29 22167.7976 42010.2728 15570.3986 193.1180 -119491.4988 58116.3463 0.6929 0.0000 0.0000 18567.1273 0.0000 18567.1273 18567.1273 0.0000 26608.8804 24539.0256 942428.8637 26608.8804 24539.0256 LINE MINIMIZER BRACKET: DX 0.000120201 0.000120201 DU -2048.96 2521.2 DUDX -3.21849e+07 6.81472e+06 5.28224e+07 PRESSURE: 30 24744.9 -987.526 3849.69 -988.053 25026.5 1779.21 3850.86 1780.51 24779.5 GPRESSURE: 30 22883.6 -2378.27 4140.58 -118.862 22133.8 2171.65 8762.7 1764.95 20987.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 24243.6334 41983.1034 15560.8062 199.2537 -119095.7756 53093.3899 0.5587 0.0000 0.0000 15984.9698 0.0000 15984.9698 15984.9698 0.0000 24850.3075 22001.6185 942428.8637 24850.3075 22001.6185 LINE MINIMIZER BRACKET: DX 0.000103036 1.71649e-05 DU -2109.91 60.9528 DUDX -3.21849e+07 332127 6.81472e+06 PRESSURE: 31 24664.9 -1005.03 3730.51 -1005.55 25104.3 1746.43 3731.66 1747.73 24568.8 GPRESSURE: 31 22715.5 -2400.43 3969.53 -218.022 22280.3 2113.81 8429.91 1752.53 20707.3 ENERGY: 31 24424.8771 41995.6776 15560.3380 199.7822 -119065.9945 52929.4089 0.5492 0.0000 0.0000 16044.6386 0.0000 16044.6386 16044.6386 0.0000 24779.3407 21901.0326 942428.8637 24779.3407 21901.0326 LINE MINIMIZER BRACKET: DX 1.03036e-05 1.71649e-05 DU -59.6688 60.9528 DUDX -3.24054e+06 332127 6.81472e+06 PRESSURE: 32 24736.3 -989.233 3837.46 -989.761 25034.2 1775.9 3838.62 1777.21 24757.8 GPRESSURE: 32 22865.8 -2380.54 4122.92 -128.792 22148.3 2165.79 8728.61 1763.59 20958.5 ENERGY: 32 24261.6079 41984.2245 15560.7572 199.3061 -119092.7808 53075.4315 0.5577 0.0000 0.0000 15989.1041 0.0000 15989.1041 15989.1041 0.0000 24842.7652 21990.8554 942428.8637 24842.7652 21990.8554 LINE MINIMIZER BRACKET: DX 1.03036e-06 1.71649e-05 DU -4.13438 60.9528 DUDX -29538.3 332127 6.81472e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.22618e+09 TO 1.22618e+06 PRESSURE: 33 22899 -1265.14 1969.23 -1265.67 24762.2 1216.67 1970.4 1217.98 20716.1 GPRESSURE: 33 19467.9 -2391.95 1716.53 -1626.65 22337.7 1219.2 3621.82 1747.2 16052 ENERGY: 33 24316.7834 42003.8544 15560.2593 199.2590 -119120.9929 46192.4797 0.5608 0.0000 0.0000 9152.2038 0.0000 9152.2038 9152.2038 0.0000 22792.4099 19285.8913 942428.8637 22792.4099 19285.8913 PRESSURE: 34 22427 -1348.81 1439.97 -1349.34 24585.2 1015.8 1441.15 1017.12 19471.9 GPRESSURE: 34 18683.9 -2358.14 1120.46 -1949.67 22235.8 944.934 2363.88 1628.69 14652.8 ENERGY: 34 24407.9715 42046.5472 15559.7209 199.2168 -119149.0618 44118.5552 0.5640 0.0000 0.0000 7183.5137 0.0000 7183.5137 7183.5137 0.0000 22161.3779 18524.1728 942428.8637 22161.3779 18524.1728 PRESSURE: 35 22271.1 -1391.9 1192.79 -1392.44 24451.9 914.461 1193.98 915.793 19053.1 GPRESSURE: 35 18443.3 -2318.03 878.209 -2036.7 22093.3 829.078 1916.95 1516.18 14199 ENERGY: 35 24535.1683 42112.2341 15559.1092 199.1793 -119177.1758 43388.3505 0.5671 0.0000 0.0000 6617.4328 0.0000 6617.4328 6617.4328 0.0000 21925.3905 18245.1829 942428.8637 21925.3905 18245.1829 PRESSURE: 36 22250 -1430.79 1002.44 -1431.34 24349.2 848.029 1003.64 849.371 18969.6 GPRESSURE: 36 18389.8 -2273.59 708.804 -2079.01 21961.3 762.443 1657.72 1429.75 14101.3 ENERGY: 36 24698.4481 42200.7820 15558.4007 199.1467 -119205.1560 43231.1466 0.5703 0.0000 0.0000 6683.3384 0.0000 6683.3384 6683.3384 0.0000 21856.2599 18150.7874 942428.8637 21856.2599 18150.7874 LINE MINIMIZER BRACKET: DX 1.00915e-05 1.00915e-05 DU -566.081 65.9056 DUDX -1.0299e+08 -2.10353e+07 2.93542e+07 PRESSURE: 37 22249.4 -1406.37 1118.21 -1406.91 24409.1 886.233 1119.4 887.566 18991.6 GPRESSURE: 37 18405.9 -2301.91 810.414 -2054.24 22040.4 799.834 1808.23 1479.49 14131.3 ENERGY: 37 24593.2120 42143.3599 15558.8531 199.1663 -119187.8435 43274.3046 0.5683 0.0000 0.0000 6581.6207 0.0000 6581.6207 6581.6207 0.0000 21883.3546 18192.5331 942428.8637 21883.3546 18192.5331 LINE MINIMIZER BRACKET: DX 3.85033e-06 6.24114e-06 DU -35.8121 101.718 DUDX -2.10353e+07 -603417 2.93542e+07 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8.63061e+07 TO 86306.1 PRESSURE: 38 21568.1 -1318.6 1157.96 -1319.19 24023.3 767.175 1159.22 768.568 18366.1 GPRESSURE: 38 17568.9 -2157.14 867.575 -2013.36 21338.7 684.133 1826.23 1162.38 13480.5 ENERGY: 38 23086.9379 41342.6890 15553.3695 197.7830 -119359.5808 40924.9992 0.5882 0.0000 0.0000 1746.7858 0.0000 1746.7858 1746.7858 0.0000 21319.1828 17462.6902 942428.8637 21319.1828 17462.6902 PRESSURE: 39 21064.3 -1242.39 1187.14 -1243.02 23859.2 765.035 1188.46 766.485 18114.6 GPRESSURE: 39 16935 -2065.66 924.207 -2057.79 20931.5 676.611 1811.64 1083.26 13187.1 ENERGY: 39 21691.5702 40612.3957 15548.4649 196.5363 -119530.8623 39473.4882 0.6090 0.0000 0.0000 -2007.7981 0.0000 -2007.7981 -2007.7981 0.0000 21012.6598 17017.8558 942428.8637 21012.6598 17017.8558 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.76182e+07 TO 47618.2 PRESSURE: 40 20327.3 -1146.11 1122.19 -1146.86 22820.7 648.993 1123.68 650.592 17285.4 GPRESSURE: 40 15992.2 -1923.75 900.1 -1949.66 19583.6 481.631 1641.08 1074.78 12221.6 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.28938, 0.00538145/step Wall: 0.28938, 0.00538145/step, 0.0029299 hours remaining, 242.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 19337.7757 39372.2488 15535.0240 188.6196 -120017.4910 35923.4151 0.6690 0.0000 0.0000 -9659.7388 0.0000 -9659.7388 -9659.7388 0.0000 20144.5053 15932.4813 942428.8637 20144.5053 15932.4813 PRESSURE: 41 19735.4 -1036.64 1122.54 -1037.51 22023.4 548.949 1124.2 550.699 16706.4 GPRESSURE: 41 15245.1 -1772.58 940.506 -1822.03 18503.8 314.415 1635.48 1080.98 11522.2 ENERGY: 41 17340.7920 38348.4089 15524.8999 181.6758 -120499.2421 33181.5410 0.7361 0.0000 0.0000 -15921.1885 0.0000 -15921.1885 -15921.1885 0.0000 19488.3838 15090.3513 942428.8637 19488.3838 15090.3513 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.59219e+07 TO 35921.9 PRESSURE: 42 19341.3 -1004.42 1050.49 -1005.35 21750.8 620.103 1052.26 621.939 16565 GPRESSURE: 42 14662 -1734.77 847.328 -1779.08 17933.9 415.156 1470.37 1062.54 11333.3 ENERGY: 42 15913.3338 37467.0071 15516.0569 176.1910 -120832.5220 31841.1031 0.7783 0.0000 0.0000 -19918.0519 0.0000 -19918.0519 -19918.0519 0.0000 19219.0319 14643.0875 942428.8637 19219.0319 14643.0875 PRESSURE: 43 19055.5 -988.211 947.493 -989.224 21629.2 770.253 949.373 772.174 16903.4 GPRESSURE: 43 14229.3 -1738.95 731.226 -1800.09 17511.6 594.419 1302.77 1201.91 11636.6 ENERGY: 43 14596.5554 36661.3856 15508.1076 171.0544 -121164.2642 31362.3411 0.8231 0.0000 0.0000 -22863.9970 0.0000 -22863.9970 -22863.9970 0.0000 19196.0230 14459.1595 942428.8637 19196.0230 14459.1595 PRESSURE: 44 18916.7 -1014.27 700.873 -1015.36 21674 1069.43 702.858 1071.44 18180.6 GPRESSURE: 44 13991.2 -1827.98 474.974 -1924.3 17245 930.081 991.991 1594.16 12902.1 ENERGY: 44 13389.8889 35931.9306 15501.0891 166.2651 -121493.9780 32323.6874 0.8705 0.0000 0.0000 -24180.2463 0.0000 -24180.2463 -24180.2463 0.0000 19590.4113 14712.7852 942428.8637 19590.4113 14712.7852 PRESSURE: 45 19122.6 -1164.92 20.2151 -1166.08 21954.2 1707.5 22.3102 1709.59 21665.3 GPRESSURE: 45 14164.8 -2113.2 -211.074 -2267.73 17187.1 1627.28 34.7644 2576.83 16448.2 ENERGY: 45 12292.8303 35278.8535 15495.0540 161.8219 -121821.3018 36457.0426 0.9205 0.0000 0.0000 -22134.7790 0.0000 -22134.7790 -22134.7790 0.0000 20914.0494 15933.3454 942428.8637 20914.0494 15933.3454 LINE MINIMIZER BRACKET: DX 0.000124418 0.000124418 DU -1316.25 2045.47 DUDX -1.84196e+07 -720479 3.9657e+07 PRESSURE: 46 18915.9 -1021.46 659.736 -1022.56 21689.8 1113.2 661.734 1115.22 18396.9 GPRESSURE: 46 13984.1 -1845 433.043 -1945.94 17228.9 978.31 940.303 1656.67 13119.7 ENERGY: 46 13275.3391 35862.9749 15500.4355 165.8052 -121526.7639 32548.8719 0.8754 0.0000 0.0000 -24172.4617 0.0000 -24172.4617 -24172.4617 0.0000 19667.5404 14777.5676 942428.8637 19667.5404 14777.5676 LINE MINIMIZER BRACKET: DX 0.000124418 1.24418e-05 DU -1316.25 7.78454 DUDX -1.84196e+07 -720479 1.89772e+06 PRESSURE: 47 18916.3 -1016.14 690.288 -1017.23 21678.2 1080.89 692.279 1082.9 18236.5 GPRESSURE: 47 13989.1 -1832.51 464.213 -1930.1 17240.9 942.651 978.802 1610.51 12958.3 ENERGY: 47 13359.1896 35913.2439 15500.9095 166.1417 -121502.6889 32381.4141 0.8718 0.0000 0.0000 -24180.9183 0.0000 -24180.9183 -24180.9183 0.0000 19610.3160 14729.4091 942428.8637 19610.3160 14729.4091 LINE MINIMIZER BRACKET: DX 3.32951e-06 9.1123e-06 DU -0.671997 8.45654 DUDX -720479 -41710.2 1.89772e+06 PRESSURE: 48 18916.2 -1016.65 687.334 -1017.74 21679.3 1084.05 689.325 1086.06 18252 GPRESSURE: 48 13988.5 -1833.72 461.197 -1931.65 17239.6 946.139 975.096 1615 12973.9 ENERGY: 48 13350.7781 35908.1985 15500.8618 166.1080 -121505.0997 32397.4192 0.8722 0.0000 0.0000 -24180.8619 0.0000 -24180.8619 -24180.8619 0.0000 19615.8206 14733.9981 942428.8637 19615.8206 14733.9981 LINE MINIMIZER BRACKET: DX 3.32951e-06 9.1123e-07 DU -0.671997 0.0563981 DUDX -720479 -41710.2 147017 PRESSURE: 49 18916.2 -1016.25 689.69 -1017.33 21678.4 1081.53 691.681 1083.54 18239.6 GPRESSURE: 49 13989 -1832.76 463.602 -1930.42 17240.6 943.356 978.058 1611.41 12961.4 ENERGY: 49 13357.4959 35912.2280 15500.8999 166.1349 -121503.1778 32384.6373 0.8719 0.0000 0.0000 -24180.9099 0.0000 -24180.9099 -24180.9099 0.0000 19611.4252 14730.3344 942428.8637 19611.4252 14730.3344 LINE MINIMIZER BRACKET: DX 3.32951e-06 1.8343e-07 DU -0.671997 0.00834169 DUDX -720479 -41710.2 -3739.35 PRESSURE: 50 18916.3 -1016.14 690.289 -1017.23 21678.2 1080.89 692.279 1082.9 18236.5 GPRESSURE: 50 13989.1 -1832.51 464.214 -1930.1 17240.9 942.652 978.802 1610.51 12958.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 13359.1896 35913.2439 15500.9095 166.1417 -121502.6892 32381.4139 0.8718 0.0000 0.0000 -24180.9187 0.0000 -24180.9187 -24180.9187 0.0000 19610.3166 14729.4097 942428.8637 19610.3166 14729.4097 LINE MINIMIZER REDUCING GRADIENT FROM 2.24679e+08 TO 224679 PRESSURE: 51 18745.6 -952.071 845.47 -953.183 21342.8 830.315 847.491 832.348 16648.1 GPRESSURE: 51 13769.3 -1697.24 628.983 -1789.63 16923.1 685.127 1050.32 1244.28 11325.9 ENERGY: 51 13280.8942 35817.3948 15499.0983 164.8728 -121600.9037 30031.3254 0.8861 0.0000 0.0000 -26806.4320 0.0000 -26806.4320 -26806.4320 0.0000 18912.1725 14006.0939 942428.8637 18912.1725 14006.0939 PRESSURE: 52 18644.3 -911.502 860.775 -912.635 21064.8 695.437 862.827 697.495 15972.8 GPRESSURE: 52 13648.5 -1608.84 651.098 -1684.04 16649.9 548.529 1037.42 1057.87 10620.2 ENERGY: 52 13218.9507 35733.0281 15497.3761 163.6305 -121698.8607 28857.1642 0.9007 0.0000 0.0000 -28227.8106 0.0000 -28227.8106 -28227.8106 0.0000 18560.6318 13639.5200 942428.8637 18560.6318 13639.5200 PRESSURE: 53 18584.3 -879.404 814.099 -880.559 20819.8 598.912 816.185 600.993 15659.2 GPRESSURE: 53 13576.6 -1535.77 611.639 -1595.04 16402.5 451.771 972.109 936.101 10280 ENERGY: 53 13173.1376 35659.8375 15495.7033 162.4148 -121796.4888 28178.4582 0.9154 0.0000 0.0000 -29126.0221 0.0000 -29126.0221 -29126.0221 0.0000 18354.4269 13419.7223 942428.8637 18354.4269 13419.7223 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.95327e+07 TO 29532.7 PRESSURE: 54 18166.4 -858.196 921.567 -859.397 20369.9 452.457 923.721 454.586 15171.8 GPRESSURE: 54 13145 -1522.63 716.695 -1484.15 15968.7 280.781 1162.55 813.418 9762.89 ENERGY: 54 12961.8116 35416.2196 15489.0645 160.2333 -122019.5554 26681.2465 0.9452 0.0000 0.0000 -31310.0347 0.0000 -31310.0347 -31310.0347 0.0000 17902.7019 12958.8778 942428.8637 17902.7019 12958.8778 PRESSURE: 55 17855.6 -847.575 959.275 -848.823 20068.9 390.008 961.496 392.181 14944.4 GPRESSURE: 55 12802.4 -1550.74 766.933 -1423.94 15709.9 185.86 1234.42 816.631 9487.81 ENERGY: 55 12807.2178 35205.7828 15482.6845 158.1370 -122242.2364 25778.1990 0.9760 0.0000 0.0000 -32809.2394 0.0000 -32809.2394 -32809.2394 0.0000 17622.9685 12666.6971 942428.8637 17622.9685 12666.6971 PRESSURE: 56 17635.6 -868.98 941.452 -870.276 19899.1 397.489 943.742 399.711 14967.1 GPRESSURE: 56 12530.4 -1668.51 779.986 -1424.71 15648.8 135.606 1196.95 967.517 9433.51 ENERGY: 56 12708.9948 35028.4162 15476.5764 156.1256 -122463.9315 25419.9071 1.0077 0.0000 0.0000 -33672.9036 0.0000 -33672.9036 -33672.9036 0.0000 17500.6216 12537.5819 942428.8637 17500.6216 12537.5819 PRESSURE: 57 17533.9 -952.653 845.652 -953.994 19884.2 495.881 848.009 498.148 15356.2 GPRESSURE: 57 12342.6 -1965.02 753.514 -1513.02 15884.1 114.97 977.083 1376.13 9685.86 ENERGY: 57 12666.7427 34883.9516 15470.7500 154.1991 -122684.6622 25795.0555 1.0404 0.0000 0.0000 -33712.9228 0.0000 -33712.9228 -33712.9228 0.0000 17591.4317 12637.5322 942428.8637 17591.4317 12637.5322 PRESSURE: 58 17643.8 -1162.54 607.076 -1163.93 20105.7 765.096 609.502 767.406 16457.6 GPRESSURE: 58 12282.9 -2640.29 684.017 -1757.83 16668.2 116.17 331.684 2360.5 10523.6 ENERGY: 58 12680.0379 34772.1516 15465.2106 152.3576 -122904.2495 27491.0904 1.0741 0.0000 0.0000 -32342.3273 0.0000 -32342.3273 -32342.3273 0.0000 18069.0329 13158.2368 942428.8637 18069.0329 13158.2368 LINE MINIMIZER BRACKET: DX 8.88582e-05 8.88582e-05 DU -40.0191 1370.6 DUDX -5.7035e+06 5.81359e+06 2.7689e+07 PRESSURE: 59 17562.8 -903.373 902.687 -904.693 19868.8 435.866 905.014 438.111 15116 GPRESSURE: 59 12417.5 -1796.65 771.211 -1458.6 15727.8 121.409 1110.9 1141.8 9519.51 ENERGY: 59 12679.5357 34946.6801 15473.4163 155.0826 -122582.2960 25506.3813 1.0251 0.0000 0.0000 -33820.1749 0.0000 -33820.1749 -33820.1749 0.0000 17515.8738 12554.9389 942428.8637 17515.8738 12554.9389 LINE MINIMIZER BRACKET: DX 4.76235e-05 4.12347e-05 DU -147.271 107.252 DUDX -5.7035e+06 -289668 5.81359e+06 PRESSURE: 60 17558.3 -907.376 898.077 -908.699 19868.5 440.617 900.406 442.864 15134.8 GPRESSURE: 60 12396.2 -1807.31 767.995 -1461.61 15739 119.143 1101.7 1159.13 9526.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 12677.7273 34940.0681 15473.1467 154.9934 -122592.5623 25525.3094 1.0267 0.0000 0.0000 -33820.2908 0.0000 -33820.2908 -33820.2908 0.0000 17520.5258 12554.0196 942428.8637 17520.5258 12554.0196 LINE MINIMIZER BRACKET: DX 4.12347e-06 3.71112e-05 DU -0.115843 107.368 DUDX -289668 250383 5.81359e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.10156e+07 TO 71015.6 PRESSURE: 61 17274.4 -808.917 1023.27 -810.291 19489.1 303.861 1025.67 306.157 14470.5 GPRESSURE: 61 12122.4 -1599.89 861.6 -1334.92 15216.1 33.4931 1293.39 921.71 8861.72 ENERGY: 61 12295.9043 34600.1400 15465.7359 152.6751 -122836.1270 23987.1250 1.0628 0.0000 0.0000 -36333.4839 0.0000 -36333.4839 -36333.4839 0.0000 17077.9872 12066.7564 942428.8637 17077.9872 12066.7564 PRESSURE: 62 17044.1 -736.463 1093.68 -737.889 19163 221.495 1096.16 223.839 14113.9 GPRESSURE: 62 11899.1 -1447.22 911.535 -1241.06 14768.1 -9.61104 1409.71 815.784 8501.61 ENERGY: 62 11944.5435 34285.0496 15458.7294 150.4592 -123078.3050 22924.4309 1.1000 0.0000 0.0000 -38313.9924 0.0000 -38313.9924 -38313.9924 0.0000 16773.6532 11722.9393 942428.8637 16773.6532 11722.9393 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.00922e+07 TO 30092.2 PRESSURE: 63 16988.2 -698.434 1086.83 -699.892 19000 231.896 1089.36 234.265 14022.6 GPRESSURE: 63 11845.9 -1287.94 882.257 -1232.68 14339.7 57.3073 1411.4 672.706 8432.65 ENERGY: 63 11233.1438 33784.9830 15453.0042 148.6740 -123248.7620 22360.1965 1.1237 0.0000 0.0000 -40267.6369 0.0000 -40267.6369 -40267.6369 0.0000 16670.2832 11539.4148 942428.8637 16670.2832 11539.4148 PRESSURE: 64 17020.1 -718.653 1051.03 -720.145 18998.9 322.687 1053.6 325.085 14098 GPRESSURE: 64 11845.5 -1270.05 840.065 -1309.08 14166.1 172.996 1354.1 712.394 8496.22 ENERGY: 64 10563.8739 33308.1490 15447.4742 146.9318 -123420.0655 22273.9154 1.1478 0.0000 0.0000 -41678.5734 0.0000 -41678.5734 -41678.5734 0.0000 16705.6359 11502.6279 942428.8637 16705.6359 11502.6279 PRESSURE: 65 17132.3 -771.138 993.239 -772.663 19167.3 528.838 995.866 531.261 14409.1 GPRESSURE: 65 11902.3 -1331.29 784.704 -1463.86 14170 401.717 1254.55 927.305 8795.33 ENERGY: 65 9936.2448 32854.7378 15442.1537 145.2328 -123591.6446 22744.0054 1.1724 0.0000 0.0000 -42468.0978 0.0000 -42468.0978 -42468.0978 0.0000 16902.9146 11622.5486 942428.8637 16902.9146 11622.5486 PRESSURE: 66 17348.5 -833.981 914.09 -835.54 19622.2 979.554 916.767 982.004 15173.1 GPRESSURE: 66 12032.4 -1464.84 725.709 -1721.8 14393.6 902.054 1118.18 1459.82 9577.78 ENERGY: 66 9349.8300 32424.9368 15437.0431 143.5769 -123762.6238 24173.1402 1.1974 0.0000 0.0000 -42232.8992 0.0000 -42232.8992 -42232.8992 0.0000 17381.2806 12001.2481 942428.8637 17381.2806 12001.2481 LINE MINIMIZER BRACKET: DX 7.11302e-05 7.11302e-05 DU -789.524 235.199 DUDX -1.59738e+07 -5.37654e+06 1.42994e+07 PRESSURE: 67 17186.2 -790.921 970.922 -792.456 19267.8 632.149 973.564 634.58 14580.9 GPRESSURE: 67 11933.7 -1364.3 765.797 -1530.71 14210.5 515.479 1215.89 1046.23 8967.6 ENERGY: 67 9750.3094 32719.1355 15440.5494 144.7155 -123644.6707 23052.3759 1.1801 0.0000 0.0000 -42536.4048 0.0000 -42536.4048 -42536.4048 0.0000 17011.6297 11703.9320 942428.8637 17011.6297 11703.9320 LINE MINIMIZER BRACKET: DX 2.20217e-05 4.91085e-05 DU -68.307 303.506 DUDX -5.37654e+06 -684597 1.42994e+07 PRESSURE: 68 17199.6 -795.408 965.654 -796.946 19294.4 658.824 968.3 661.258 14625.9 GPRESSURE: 68 11941.7 -1372.62 761.554 -1547.05 14222.6 544.924 1206.79 1077.4 9013.17 ENERGY: 68 9709.3822 32689.2067 15440.1944 144.6007 -123656.4336 23135.0753 1.1818 0.0000 0.0000 -42536.7924 0.0000 -42536.7924 -42536.7924 0.0000 17039.9681 11725.8282 942428.8637 17039.9681 11725.8282 LINE MINIMIZER BRACKET: DX 4.91085e-06 4.41977e-05 DU -0.387607 303.893 DUDX -684597 499950 1.42994e+07 PRESSURE: 69 17193.7 -793.466 967.943 -795.003 19282.7 647.12 970.588 649.553 14606.2 GPRESSURE: 69 11938.2 -1368.98 763.388 -1539.92 14217.2 531.999 1210.74 1063.71 8993.15 ENERGY: 69 9727.0316 32702.1169 15440.3476 144.6503 -123651.3659 23098.6942 1.1811 0.0000 0.0000 -42537.3443 0.0000 -42537.3443 -42537.3443 0.0000 17027.5359 11716.1949 942428.8637 17027.5359 11716.1949 LINE MINIMIZER BRACKET: DX 2.79022e-06 2.12064e-06 DU -0.939427 0.55182 DUDX -684597 -18450.2 499950 LINE MINIMIZER REDUCING GRADIENT FROM 3.36264e+07 TO 33626.4 PRESSURE: 70 17053.2 -797.584 940.959 -799.186 19057.5 562.74 943.699 565.222 14285.2 GPRESSURE: 70 11769.5 -1311.96 753.333 -1538.03 13960.3 550.332 1103.72 946.726 8693.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 9347.1687 32199.7622 15431.7074 141.5437 -123988.5448 22266.5241 1.2304 0.0000 0.0000 -44600.6083 0.0000 -44600.6083 -44600.6083 0.0000 16798.6709 11474.4154 942428.8637 16798.6709 11474.4154 PRESSURE: 71 16951.1 -791.956 914.928 -793.623 18913.6 532.83 917.764 535.36 14058.7 GPRESSURE: 71 11612.9 -1243.74 748.998 -1561.18 13762.6 696.875 966.054 897.854 8539.26 ENERGY: 71 8996.9533 31726.6780 15424.1335 138.5909 -124323.3009 21684.0435 1.2816 0.0000 0.0000 -46351.6201 0.0000 -46351.6201 -46351.6201 0.0000 16641.1532 11304.9135 942428.8637 16641.1532 11304.9135 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.74546e+07 TO 27454.6 PRESSURE: 72 16554.6 -698.032 929.719 -699.731 18365.7 299.297 932.602 301.847 13624.3 GPRESSURE: 72 11263 -1167.16 709.02 -1276.11 13208.6 228.793 1047.52 575.677 7921.07 ENERGY: 72 9113.4041 31657.8209 15419.4553 137.2682 -124496.4603 20247.5305 1.3066 0.0000 0.0000 -47919.6747 0.0000 -47919.6747 -47919.6747 0.0000 16181.5435 10797.5788 942428.8637 16181.5435 10797.5788 PRESSURE: 73 16234.9 -603.12 956.903 -604.852 18023.5 188.334 959.833 190.905 13369.6 GPRESSURE: 73 10963.2 -1072.39 735.044 -1078.19 12885.6 71.1031 1069.5 446.268 7615.73 ENERGY: 73 9252.0469 31602.7319 15414.7059 135.9749 -124668.9022 19335.4803 1.3321 0.0000 0.0000 -48926.6302 0.0000 -48926.6302 -48926.6302 0.0000 15875.9869 10488.1727 942428.8637 15875.9869 10488.1727 PRESSURE: 74 15972.3 -521.958 976.973 -523.723 17776.3 121.535 979.951 124.125 13222.8 GPRESSURE: 74 10728.7 -991.429 769.289 -927.576 12658.4 -10.0047 1038.44 391.621 7444.69 ENERGY: 74 9412.9216 31561.3141 15409.7687 134.7110 -124840.7188 18720.6737 1.3580 0.0000 0.0000 -49599.9716 0.0000 -49599.9716 -49599.9716 0.0000 15657.1191 10277.2853 942428.8637 15657.1191 10277.2853 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.74947e+07 TO 17494.7 PRESSURE: 75 15962.8 -557.988 943.191 -559.792 17731.6 211.386 946.227 213.998 13172 GPRESSURE: 75 10636 -994.308 727.011 -996.554 12545.7 96.3198 1090.12 409.461 7373.33 ENERGY: 75 8860.0869 31109.5754 15402.3340 133.0874 -125062.1016 18458.5530 1.3909 0.0000 0.0000 -51097.0740 0.0000 -51097.0740 -51097.0740 0.0000 15622.1448 10185.0285 942428.8637 15622.1448 10185.0285 PRESSURE: 76 16024.7 -607.219 853.347 -609.063 17763.3 365.079 856.445 367.713 13416 GPRESSURE: 76 10601.1 -1000.44 618.981 -1085.7 12500.1 266.584 991.207 504.526 7619.09 ENERGY: 76 8344.2052 30680.7336 15395.0144 131.5082 -125282.4899 18702.8869 1.4246 0.0000 0.0000 -52026.7170 0.0000 -52026.7170 -52026.7170 0.0000 15734.6570 10240.1169 942428.8637 15734.6570 10240.1169 PRESSURE: 77 16208.6 -667.561 664.785 -669.446 17937.7 654.2 667.941 656.857 14127.1 GPRESSURE: 77 10652.5 -992.349 387.894 -1210.11 12575 578.789 711.918 685.74 8367.54 ENERGY: 77 7864.6111 30274.8726 15387.8067 129.9737 -125501.8721 19779.4651 1.4589 0.0000 0.0000 -52063.6839 0.0000 -52063.6839 -52063.6839 0.0000 16091.1267 10531.6920 942428.8637 16091.1267 10531.6920 PRESSURE: 78 16645.6 -730.111 268.333 -732.038 18429.8 1263.53 271.548 1266.21 15861.9 GPRESSURE: 78 10857.6 -925.837 -114.874 -1401.35 12911.8 1227.02 68.541 1015.66 10219.8 ENERGY: 78 7420.6631 29892.0648 15380.7182 128.4840 -125720.1940 22660.5812 1.4940 0.0000 0.0000 -50236.1887 0.0000 -50236.1887 -50236.1887 0.0000 16979.1198 11329.7313 942428.8637 16979.1198 11329.7313 LINE MINIMIZER BRACKET: DX 9.98265e-05 9.98265e-05 DU -36.967 1827.5 DUDX -5.73629e+06 6.48605e+06 3.42424e+07 PRESSURE: 79 16100.9 -637.852 770.91 -639.719 17830.3 492.922 774.038 495.568 13710.3 GPRESSURE: 79 10614.6 -999.821 518.746 -1145.32 12518.8 405.238 873.178 586.847 7926.7 ENERGY: 79 8087.0330 30463.9272 15391.2017 130.6940 -125398.1960 19127.2415 1.4426 0.0000 0.0000 -52196.6560 0.0000 -52196.6560 -52196.6560 0.0000 15880.4936 10353.3800 942428.8637 15880.4936 10353.3800 LINE MINIMIZER BRACKET: DX 5.26091e-05 4.72174e-05 DU -169.939 132.972 DUDX -5.73629e+06 -399933 6.48605e+06 PRESSURE: 80 16109.8 -640.738 761.86 -642.605 17838.7 506.745 764.99 509.392 13744.5 GPRESSURE: 80 10605.9 -991.452 506.798 -1156.62 12532 423.225 866.103 591.406 7963.19 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.474093, 0.0046178/step Wall: 0.474092, 0.00461781/step, 0.00246283 hours remaining, 242.718750 MB of memory 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 8064.4353 30444.7855 15390.8611 130.6215 -125408.6027 19179.1783 1.4442 0.0000 0.0000 -52197.2769 0.0000 -52197.2769 -52197.2769 0.0000 15897.6427 10367.0248 942428.8637 15897.6427 10367.0248 LINE MINIMIZER BRACKET: DX 4.72174e-06 4.24957e-05 DU -0.620823 133.593 DUDX -399933 182108 6.48605e+06 PRESSURE: 81 16107.2 -639.896 764.522 -641.763 17836.2 502.685 767.652 505.332 13734.4 GPRESSURE: 81 10605.2 -991.598 510.07 -1154.9 12530.9 418.844 870.078 588.853 7952.57 ENERGY: 81 8070.9885 30450.3382 15390.9600 130.6425 -125405.5746 19163.8267 1.4438 0.0000 0.0000 -52197.3750 0.0000 -52197.3750 -52197.3750 0.0000 15892.5837 10362.8767 942428.8637 15892.5837 10362.8767 LINE MINIMIZER BRACKET: DX 3.35074e-06 1.37101e-06 DU -0.718916 0.0980936 DUDX -399933 10995.1 182108 LINE MINIMIZER REDUCING GRADIENT FROM 3.24423e+07 TO 32442.3 PRESSURE: 82 15875.6 -657.775 835.549 -659.722 17591.3 448.326 838.795 451.013 13305.7 GPRESSURE: 82 10336.4 -1026.58 609.104 -1204.14 12229.7 388.75 988.37 628.239 7491.56 ENERGY: 82 7705.1657 29876.8354 15377.8404 127.6997 -125841.7842 18129.5361 1.5123 0.0000 0.0000 -54623.1945 0.0000 -54623.1945 -54623.1945 0.0000 15590.8564 10019.2195 942428.8637 15590.8564 10019.2195 PRESSURE: 83 15719.3 -668.265 865.646 -670.291 17441.8 450.866 869.008 453.594 13081.1 GPRESSURE: 83 10112.1 -1031.14 683.171 -1284.44 12000.8 467.483 1013.38 689.698 7288.76 ENERGY: 83 7373.7069 29341.3290 15365.4692 124.9249 -126274.0880 17527.3048 1.5836 0.0000 0.0000 -56539.7695 0.0000 -56539.7695 -56539.7695 0.0000 15414.1012 9800.5255 942428.8637 15414.1012 9800.5255 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.32247e+07 TO 23224.7 PRESSURE: 84 15448.1 -601.784 901.917 -603.832 17102 298.953 905.312 301.688 12721.3 GPRESSURE: 84 9903.08 -975.225 713.119 -1076.25 11684.7 225.204 1102.39 525.957 6844.54 ENERGY: 84 7483.5401 29282.3001 15361.1184 124.1354 -126403.2998 16520.2997 1.6034 0.0000 0.0000 -57630.3027 0.0000 -57630.3027 -57630.3027 0.0000 15090.4567 9477.4435 942428.8637 15090.4567 9477.4435 PRESSURE: 85 15243.5 -543.11 932.363 -545.181 16912.8 238.504 935.791 241.245 12525 GPRESSURE: 85 9732.45 -928.703 758.091 -954.316 11512.6 143.717 1157.23 468.251 6608.56 ENERGY: 85 7614.3534 29236.3481 15356.7053 123.3572 -126532.2378 15946.5502 1.6234 0.0000 0.0000 -58253.3001 0.0000 -58253.3001 -58253.3001 0.0000 14893.7763 9284.5446 942428.8637 14893.7763 9284.5446 PRESSURE: 86 15082.4 -496.974 954.341 -499.066 16785.3 208.467 957.8 211.217 12399.5 GPRESSURE: 86 9598.14 -894.853 795.547 -871.118 11398.7 107.337 1187.97 445.189 6456.73 ENERGY: 86 7766.6156 29203.4293 15352.2502 122.5903 -126660.8165 15575.5072 1.6437 0.0000 0.0000 -58638.7802 0.0000 -58638.7802 -58638.7802 0.0000 14755.7321 9151.1995 942428.8637 14755.7321 9151.1995 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.19663e+07 TO 11966.3 PRESSURE: 87 15075.3 -521.701 932.775 -523.825 16727.6 224.748 936.279 227.506 12368.5 GPRESSURE: 87 9545.31 -902.446 764.313 -891.232 11298.7 130.523 1161.97 445.07 6415 ENERGY: 87 7443.3887 28895.7835 15346.3437 121.5381 -126842.5258 15392.0363 1.6723 0.0000 0.0000 -59641.7632 0.0000 -59641.7632 -59641.7632 0.0000 14723.7936 9086.3467 942428.8637 14723.7936 9086.3467 PRESSURE: 88 15102.4 -556.163 903.874 -558.317 16697.8 254.241 907.422 257.007 12378 GPRESSURE: 88 9517.28 -913.932 718.458 -925.151 11226.1 174.207 1125.56 454.598 6424.8 ENERGY: 88 7140.4906 28601.0195 15340.5478 120.5070 -127023.5797 15329.1805 1.7013 0.0000 0.0000 -60490.1329 0.0000 -60490.1329 -60490.1329 0.0000 14726.0758 9056.0723 942428.8637 14726.0758 9056.0723 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 9.42279e+06 TO 9422.79 PRESSURE: 89 14901.8 -541.881 900.959 -544.103 16520.5 280.963 904.607 283.747 12292.8 GPRESSURE: 89 9315.58 -920.999 756.064 -901.626 11015 184.422 1109.78 505.429 6272.01 ENERGY: 89 6831.7095 28097.7344 15326.9842 118.3000 -127429.9703 14797.4833 1.7668 0.0000 0.0000 -62255.9922 0.0000 -62255.9922 -62255.9922 0.0000 14571.7088 8867.5122 942428.8637 14571.7088 8867.5122 PRESSURE: 90 14731.2 -531.491 876.799 -533.782 16362.1 330.955 880.547 333.753 12277.7 GPRESSURE: 90 9140.66 -927.158 754.026 -894.933 10823.7 221.514 1054.68 579.533 6200.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 6541.7041 27619.2396 15313.6597 116.1913 -127833.2362 14406.8558 1.8343 0.0000 0.0000 -63833.7515 0.0000 -63833.7515 -63833.7515 0.0000 14457.0075 8721.6968 942428.8637 14457.0075 8721.6968 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.01187e+07 TO 10118.7 PRESSURE: 91 14583.6 -511.727 918.494 -514.058 16195.7 245.358 922.298 248.161 11975.2 GPRESSURE: 91 8957.17 -884.287 790.866 -845.058 10635.1 135.774 1136.64 460.448 5883.4 ENERGY: 91 6535.2002 27405.6545 15306.1907 114.9742 -128082.6166 13769.0068 1.8751 0.0000 0.0000 -64949.7150 0.0000 -64949.7150 -64949.7150 0.0000 14251.4862 8491.8805 942428.8637 14251.4862 8491.8805 PRESSURE: 92 14467 -497.017 932.189 -499.39 16059.9 200.029 936.052 202.837 11790.4 GPRESSURE: 92 8819.27 -857.641 806.237 -813.041 10480.9 89.0725 1163.27 401.383 5677.95 ENERGY: 92 6540.4108 27205.0337 15298.6599 113.7884 -128330.6972 13337.4497 1.9166 0.0000 0.0000 -65833.4380 0.0000 -65833.4380 -65833.4380 0.0000 14105.7593 8326.0274 942428.8637 14105.7593 8326.0274 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.27729e+06 TO 8277.29 PRESSURE: 93 14391 -512.168 913.756 -514.593 15991.8 250.605 917.692 253.416 11826.3 GPRESSURE: 93 8714.52 -875.634 791.542 -839.34 10371.1 142.801 1134.56 459.102 5686.55 ENERGY: 93 6204.1517 26752.7721 15288.0565 112.3069 -128654.1713 13160.9594 1.9708 0.0000 0.0000 -67133.9539 0.0000 -67133.9539 -67133.9539 0.0000 14069.7087 8257.3964 942428.8637 14069.7087 8257.3964 PRESSURE: 94 14335.3 -529.127 897.234 -531.604 15971.9 352.134 901.244 354.949 11959.1 GPRESSURE: 94 8633.33 -903.379 784.423 -880.475 10311.7 246.195 1102.29 587.642 5788.27 ENERGY: 94 5886.9493 26319.3736 15277.5972 110.8739 -128975.6484 13177.1456 2.0263 0.0000 0.0000 -68201.6825 0.0000 -68201.6825 -68201.6825 0.0000 14088.7493 8244.4318 942428.8637 14088.7493 8244.4318 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.00863e+07 TO 10086.3 PRESSURE: 95 14206.7 -500.364 898.591 -502.867 15796.4 236.744 902.637 239.557 11671.9 GPRESSURE: 95 8511.7 -862.526 789.125 -808.926 10130.3 127.197 1106.03 449.308 5487.52 ENERGY: 95 5996.5792 26239.6611 15273.1047 110.1898 -129137.9089 12592.2359 2.0536 0.0000 0.0000 -68924.0846 0.0000 -68924.0846 -68924.0846 0.0000 13891.6830 8043.1594 942428.8637 13891.6830 8043.1594 PRESSURE: 96 14095.7 -473.463 903.818 -475.99 15676 179.119 907.9 181.933 11490.8 GPRESSURE: 96 8403.85 -831.073 801.17 -755.355 10008.6 65.9671 1113.96 385.98 5291.89 ENERGY: 96 6116.9718 26167.4618 15268.6230 109.5164 -129299.7941 12210.8953 2.0813 0.0000 0.0000 -69424.2445 0.0000 -69424.2445 -69424.2445 0.0000 13754.1603 7901.4488 942428.8637 13754.1603 7901.4488 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.58959e+06 TO 7589.59 PRESSURE: 97 14056.9 -490.883 896.413 -493.451 15626.7 223.187 900.552 225.998 11533 GPRESSURE: 97 8324.75 -838.551 791.923 -769.847 9919.93 116.675 1116.17 428.991 5319.22 ENERGY: 97 5828.4855 25815.0725 15260.4545 108.4680 -129557.3658 12106.7352 2.1258 0.0000 0.0000 -70436.0244 0.0000 -70436.0244 -70436.0244 0.0000 13738.8546 7854.6355 942428.8637 13738.8546 7854.6355 PRESSURE: 98 14032.9 -510.055 890.126 -512.665 15613.3 302.711 894.32 305.52 11646.8 GPRESSURE: 98 8254.72 -851.011 784.163 -790.234 9869.53 202.317 1122.97 516.086 5418.9 ENERGY: 98 5554.7813 25474.6841 15252.4359 107.4457 -129813.5834 12144.4553 2.1710 0.0000 0.0000 -71277.6101 0.0000 -71277.6101 -71277.6101 0.0000 13764.3239 7847.7169 942428.8637 13764.3239 7847.7169 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.60805e+06 TO 7608.05 PRESSURE: 99 13862.4 -476.489 887.945 -479.138 15433.7 203.503 892.193 206.308 11358 GPRESSURE: 99 8105.15 -817.823 793.825 -746.254 9684.14 95.0452 1106.52 401.724 5107.66 ENERGY: 99 5669.8348 25312.2694 15245.0168 106.4696 -130071.2632 11526.3110 2.2159 0.0000 0.0000 -72209.1457 0.0000 -72209.1457 -72209.1457 0.0000 13551.3568 7632.3167 942428.8637 13551.3568 7632.3167 LDB: ============= START OF LOAD BALANCING ============== 15.5619 LDB: Largest compute 6446 load 0.036314 is 18.9% of average load 0.192520 LDB: Average compute 0.004178 is 2.2% of average load 0.192520 LDB: Partitioning computes with target load 0.019252 LDB: Increased migratable compute count from 1200 to 1200 LDB: Largest unpartitionable compute is 0.036314 LDB: ============== END OF LOAD BALANCING =============== 15.5668 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.5716 PRESSURE: 100 13718.3 -449.219 884.215 -451.907 15299.6 151.101 888.517 153.9 11163.7 GPRESSURE: 100 7967.95 -786.442 804.011 -722.476 9553.05 28.5503 1096.72 361.262 4887.27 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00486969 s/step 0.0281811 days/ns 244.973 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 5800.5986 25161.0519 15237.7267 105.5171 -130327.5221 11098.8859 2.2615 0.0000 0.0000 -72921.4804 0.0000 -72921.4804 -72921.4804 0.0000 13393.8738 7469.4236 942428.8637 13393.8738 7469.4236 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.45965e+06 TO 7459.65 PRESSURE: 101 13707.4 -470.651 878.217 -473.373 15275.8 199.388 882.566 202.181 11236.3 GPRESSURE: 101 7910.2 -796.507 789.595 -739.708 9486.43 87.425 1106.21 408.147 4951.91 ENERGY: 101 5496.9739 24837.1762 15230.8903 104.7239 -130547.8565 11071.7170 2.3008 0.0000 0.0000 -73804.0744 0.0000 -73804.0744 -73804.0744 0.0000 13406.4912 7449.5123 942428.8637 13406.4912 7449.5123 PRESSURE: 102 13714.9 -495.965 872.372 -498.722 15291.5 283.194 876.765 285.982 11379.4 GPRESSURE: 102 7865.59 -814.903 776.114 -764.275 9462.52 180.036 1119.2 500.386 5085.94 ENERGY: 102 5209.8089 24525.2656 15224.1762 103.9468 -130767.2743 11193.8027 2.3407 0.0000 0.0000 -74507.9334 0.0000 -74507.9334 -74507.9334 0.0000 13461.9563 7471.3515 942428.8637 13461.9563 7471.3515 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.50906e+06 TO 6509.06 PRESSURE: 103 13438.4 -441.962 870.075 -444.791 15011.7 153.595 874.566 156.366 10963.2 GPRESSURE: 103 7623.45 -763.314 791.222 -699.711 9177.52 39.4245 1091.43 350.715 4631.77 ENERGY: 103 5410.9008 24218.1494 15210.3034 102.3290 -131249.7523 10274.9236 2.4281 0.0000 0.0000 -76030.7181 0.0000 -76030.7181 -76030.7181 0.0000 13137.7541 7144.2439 942428.8637 13137.7541 7144.2439 PRESSURE: 104 13210.4 -404.075 862.215 -406.977 14808.4 97.7013 866.804 100.456 10692.3 GPRESSURE: 104 7419.09 -738.586 803.521 -658.137 8976.18 -32.7464 1058.45 300.578 4317.85 ENERGY: 104 5645.7186 23938.5546 15196.9728 100.7819 -131729.3615 9668.6533 2.5182 0.0000 0.0000 -77176.1621 0.0000 -77176.1621 -77176.1621 0.0000 12903.6981 6904.3741 942428.8637 12903.6981 6904.3741 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.81424e+06 TO 8814.24 PRESSURE: 105 13243.6 -433.721 855.82 -436.651 14805.2 142.109 860.445 144.856 10796.6 GPRESSURE: 105 7390.49 -744.323 781.566 -686.287 8914.02 31.211 1073.81 332.785 4425.6 ENERGY: 105 5224.2834 23605.4721 15191.3840 100.2205 -131913.8418 9698.3248 2.5524 0.0000 0.0000 -78091.6045 0.0000 -78091.6045 -78091.6045 0.0000 12948.4463 6910.0351 942428.8637 12948.4463 6910.0351 PRESSURE: 106 13311.4 -473.726 847.015 -476.684 14861.1 228.496 851.675 231.235 10989.1 GPRESSURE: 106 7388.49 -770.378 761.758 -729.292 8925.21 133.256 1088.82 427.004 4618.07 ENERGY: 106 4832.8109 23290.1569 15186.0894 99.6681 -132097.7230 9940.3870 2.5871 0.0000 0.0000 -78746.0237 0.0000 -78746.0237 -78746.0237 0.0000 13053.8700 6977.2558 942428.8637 13053.8700 6977.2558 PRESSURE: 107 13423.7 -516.968 845.482 -519.953 15021.6 403.056 850.178 405.786 11341 GPRESSURE: 107 7411.5 -807.108 750.026 -784.908 9038.63 327.56 1128.92 632.571 4973.45 ENERGY: 107 4471.1574 22992.6938 15181.1277 99.1244 -132280.8020 10536.8308 2.6221 0.0000 0.0000 -78997.2458 0.0000 -78997.2458 -78997.2458 0.0000 13262.0616 7141.1939 942428.8637 13262.0616 7141.1939 PRESSURE: 108 13602.2 -543.466 873.641 -546.478 15410.5 789.14 878.371 791.861 12021.1 GPRESSURE: 108 7459.62 -846.561 765.319 -848.831 9351.67 744.771 1252.77 1096.6 5666.08 ENERGY: 108 4139.2616 22713.2434 15176.4076 98.5897 -132463.2350 11842.2904 2.6575 0.0000 0.0000 -78490.7849 0.0000 -78490.7849 -78490.7849 0.0000 13677.9399 7492.4549 942428.8637 13677.9399 7492.4549 LINE MINIMIZER BRACKET: DX 0.000110936 0.000110936 DU -251.222 506.461 DUDX -4.40672e+06 358352 1.0005e+07 PRESSURE: 109 13410 -512.88 844.855 -515.861 14998.3 379.094 849.547 381.824 11295 GPRESSURE: 109 7408.09 -803.17 750.467 -778.877 9020.73 301.222 1122.57 604.031 4926.8 ENERGY: 109 4505.9879 23021.6199 15181.6104 99.1784 -132262.5270 10453.7846 2.6186 0.0000 0.0000 -78997.7272 0.0000 -78997.7272 -78997.7272 0.0000 13234.4104 7118.5392 942428.8637 13234.4104 7118.5392 LINE MINIMIZER BRACKET: DX 9.9842e-05 1.10936e-05 DU -251.704 0.481421 DUDX -4.40672e+06 -267232 358352 PRESSURE: 110 13415.8 -514.658 845.092 -517.642 15008 389.168 849.785 391.899 11314.4 GPRESSURE: 110 7409.54 -804.871 750.245 -781.477 9028.21 312.3 1125.21 616.024 4946.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 4490.9711 23009.1500 15181.4023 99.1552 -132270.3718 10488.7382 2.6201 0.0000 0.0000 -78998.3349 0.0000 -78998.3349 -78998.3349 0.0000 13246.0817 7128.0829 942428.8637 13246.0817 7128.0829 LINE MINIMIZER BRACKET: DX 4.77186e-06 6.32169e-06 DU -0.607691 1.08911 DUDX -267232 -3406.28 358352 LINE MINIMIZER REDUCING GRADIENT FROM 1.11774e+07 TO 11177.4 PRESSURE: 111 13338.5 -509.786 832.268 -512.819 14920.6 375.513 837.024 378.225 11257.3 GPRESSURE: 111 7288.52 -772.199 724.558 -764.078 8917.2 325.142 1131.46 576.995 4911.05 ENERGY: 111 4397.2978 22712.5214 15172.2361 98.1936 -132606.8031 10262.7900 2.6843 0.0000 0.0000 -79961.0798 0.0000 -79961.0798 -79961.0798 0.0000 13172.1071 7038.9250 942428.8637 13172.1071 7038.9250 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.11735e+07 TO 11173.5 PRESSURE: 112 13111.5 -466.081 831.436 -469.136 14657.8 203.362 836.222 206.065 10813.7 GPRESSURE: 112 7143 -742.207 744.787 -708.812 8660.91 119.284 1078.17 382.642 4420.03 ENERGY: 112 4663.7175 22712.8217 15167.8858 97.7786 -132760.8976 9353.0905 2.7130 0.0000 0.0000 -80762.8904 0.0000 -80762.8904 -80762.8904 0.0000 12861.0210 6741.3116 942428.8637 12861.0210 6741.3116 PRESSURE: 113 12944.2 -426.984 832.786 -430.062 14504.3 125.602 837.599 128.298 10552.9 GPRESSURE: 113 7030.32 -714.475 764.299 -667.576 8512.8 22.2424 1052.36 298.178 4131.58 ENERGY: 113 4955.5216 22727.0871 15163.6855 97.3686 -132914.6116 8844.1282 2.7420 0.0000 0.0000 -81124.0785 0.0000 -81124.0785 -81124.0785 0.0000 12667.1635 6558.2322 942428.8637 12667.1635 6558.2322 PRESSURE: 114 12817.7 -397.32 831.002 -400.42 14404.9 86.5991 835.844 89.2858 10380 GPRESSURE: 114 6948.49 -696.24 781.533 -637.701 8425.54 -33.2627 1031.4 263.039 3936.52 ENERGY: 114 5273.0500 22755.2902 15159.6061 96.9638 -133067.8836 8546.0655 2.7713 0.0000 0.0000 -81234.1368 0.0000 -81234.1368 -81234.1368 0.0000 12534.2201 6436.8499 942428.8637 12534.2201 6436.8499 PRESSURE: 115 12725 -378.997 822.9 -382.118 14343.1 68.503 827.77 71.1816 10258.3 GPRESSURE: 115 6900.57 -696.395 798.197 -619.377 8392.44 -73.6745 1004.06 263.548 3788.59 ENERGY: 115 5616.6571 22797.4129 15155.6111 96.5642 -133220.5931 8391.4346 2.8008 0.0000 0.0000 -81160.1124 0.0000 -81160.1124 -81160.1124 0.0000 12442.1294 6360.5370 942428.8637 12442.1294 6360.5370 LINE MINIMIZER BRACKET: DX 9.40838e-05 9.40838e-05 DU -110.058 74.0244 DUDX -2.32082e+06 -141762 1.69382e+06 PRESSURE: 116 12807 -394.939 830.531 -398.039 14397.1 83.9714 835.375 86.6574 10365.9 GPRESSURE: 116 6942.07 -695.222 783.179 -635.309 8419.65 -37.71 1029.1 261.463 3920.08 ENERGY: 116 5306.2300 22758.8786 15159.2034 96.9236 -133083.2325 8524.6537 2.7742 0.0000 0.0000 -81234.5688 0.0000 -81234.5688 -81234.5688 0.0000 12523.3177 6427.2681 942428.8637 12523.3177 6427.2681 LINE MINIMIZER BRACKET: DX 9.40838e-06 8.46754e-05 DU -0.432044 74.4564 DUDX -141762 47600.4 1.69382e+06 PRESSURE: 117 12809.7 -395.533 830.65 -398.634 14399.1 84.6206 835.493 87.3069 10369.4 GPRESSURE: 117 6943.68 -695.463 782.754 -635.908 8421.11 -36.5909 1029.69 261.833 3924.23 ENERGY: 117 5297.7610 22757.9528 15159.3058 96.9339 -133079.2804 8529.9715 2.7735 0.0000 0.0000 -81234.5819 0.0000 -81234.5819 -81234.5819 0.0000 12526.0602 6429.6713 942428.8637 12526.0602 6429.6713 LINE MINIMIZER BRACKET: DX 7.01405e-06 2.39433e-06 DU -0.445151 0.0131062 DUDX -141762 -315.823 47600.4 LINE MINIMIZER REDUCING GRADIENT FROM 8.3935e+06 TO 8393.5 PRESSURE: 118 12726.9 -397.647 813.434 -400.802 14313.6 95.4912 818.345 98.1554 10313.2 GPRESSURE: 118 6870.19 -713.846 789.454 -637.223 8353.98 -42.2298 1006.34 296.315 3828.72 ENERGY: 118 5120.9572 22446.6764 15147.7261 95.9602 -133454.6595 8304.5412 2.8466 0.0000 0.0000 -82335.9520 0.0000 -82335.9520 -82335.9520 0.0000 12451.2107 6350.9602 942428.8637 12451.2107 6350.9602 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.24752e+06 TO 8247.52 PRESSURE: 119 12752.7 -418.11 811.045 -421.29 14308 123.524 815.987 126.177 10400.2 GPRESSURE: 119 6834.68 -712.474 770.958 -658.979 8292.2 1.37445 1018.81 306.838 3915.24 ENERGY: 119 4726.4953 22147.4485 15143.2392 95.5337 -133625.1223 8309.8668 2.8798 0.0000 0.0000 -83199.6589 0.0000 -83199.6589 -83199.6589 0.0000 12486.9430 6347.3720 942428.8637 12486.9430 6347.3720 LDB: ============= START OF LOAD BALANCING ============== 15.6601 LDB: ============== END OF LOAD BALANCING =============== 15.6602 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.662 PRESSURE: 120 12806.2 -444.747 806.467 -447.95 14349.1 177.358 811.44 179.998 10543.9 GPRESSURE: 120 6828.79 -729.308 756.947 -688.494 8289.87 63.3174 1031.71 360.317 4051.47 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.663081, 0.00472471/step Wall: 0.66308, 0.0047247/step, 0.00246735 hours remaining, 244.933594 MB of memory 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 4362.0303 21865.5503 15138.9370 95.1130 -133794.9668 8470.3141 2.9134 0.0000 0.0000 -83860.1087 0.0000 -83860.1087 -83860.1087 0.0000 12566.3957 6390.0424 942428.8637 12566.3957 6390.0424 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.86371e+06 TO 4863.71 PRESSURE: 121 12637 -402.31 808.141 -405.586 14240.3 227.465 813.2 230.072 10516.3 GPRESSURE: 121 6618.69 -707.206 750.736 -626.2 8143.51 127.091 1052.81 414.155 4005.49 ENERGY: 121 4170.6051 21418.2301 15125.4554 93.9302 -134293.6685 8145.5412 3.0122 0.0000 0.0000 -85336.8943 0.0000 -85336.8943 -85336.8943 0.0000 12464.5321 6255.8940 942428.8637 12464.5321 6255.8940 PRESSURE: 122 12483.3 -350.579 815.103 -353.926 14204.5 330.403 820.248 332.975 10559.5 GPRESSURE: 122 6415.76 -682.965 747.712 -569.461 8048.01 239.318 1093.31 531.465 4036.17 ENERGY: 122 3997.3478 20996.7523 15112.2225 92.7940 -134787.6059 8006.9239 3.1137 0.0000 0.0000 -86578.4518 0.0000 -86578.4518 -86578.4518 0.0000 12415.7832 6166.6438 942428.8637 12415.7832 6166.6438 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.32471e+06 TO 8324.71 PRESSURE: 123 12438.2 -370.521 794.743 -373.886 14029.7 206.774 799.912 209.336 10342.2 GPRESSURE: 123 6393.39 -683.02 737.546 -574.112 7905.89 115.208 1040.33 389.169 3802.79 ENERGY: 123 4053.6537 20943.4828 15108.6201 92.5034 -134923.1185 7568.3631 3.1409 0.0000 0.0000 -87153.3545 0.0000 -87153.3545 -87153.3545 0.0000 12270.0256 6034.0246 942428.8637 12270.0256 6034.0246 PRESSURE: 124 12405.2 -375.362 784.393 -378.745 13946 158.535 789.583 161.087 10227 GPRESSURE: 124 6371.79 -679.714 735.289 -574.419 7832.03 64.048 1013.84 339.787 3672.92 ENERGY: 124 4120.0742 20898.0192 15104.9995 92.2157 -135058.3531 7363.4607 3.1682 0.0000 0.0000 -87476.4155 0.0000 -87476.4155 -87476.4155 0.0000 12192.7295 5958.9122 942428.8637 12192.7295 5958.9122 PRESSURE: 125 12379.6 -377.542 775.717 -380.943 13899.8 138.857 780.93 141.398 10160.5 GPRESSURE: 125 6354.18 -679.564 735.496 -576.746 7792.3 38.9702 995.905 328.06 3592.54 ENERGY: 125 4196.8812 20860.3783 15101.3698 91.9310 -135193.1706 7266.4312 3.1958 0.0000 0.0000 -87672.9834 0.0000 -87672.9834 -87672.9834 0.0000 12146.6121 5913.0100 942428.8637 12146.6121 5913.0100 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.61615e+06 TO 5616.15 PRESSURE: 126 12368.8 -384.472 771.917 -387.903 13873.3 146.959 777.163 149.482 10184.5 GPRESSURE: 126 6308.06 -677.149 726.715 -581.47 7733.46 53.117 998.388 327.734 3608.18 ENERGY: 126 3962.6763 20619.3379 15095.8155 91.5063 -135397.5908 7198.0297 3.2378 0.0000 0.0000 -88426.9873 0.0000 -88426.9873 -88426.9873 0.0000 12142.1916 5883.2340 942428.8637 12142.1916 5883.2340 PRESSURE: 127 12368.2 -390.723 768.184 -394.182 13878.1 172.623 773.463 175.131 10244.6 GPRESSURE: 127 6269.12 -678.499 718.874 -586.198 7706.15 82.9833 1005.5 352.478 3659.95 ENERGY: 127 3749.7562 20392.2844 15090.3103 91.0880 -135601.1659 7222.6087 3.2803 0.0000 0.0000 -89051.8379 0.0000 -89051.8379 -89051.8379 0.0000 12163.6475 5878.4081 942428.8637 12163.6475 5878.4081 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.16825e+06 TO 4168.25 PRESSURE: 128 12159.7 -359.311 760.79 -362.865 13733.9 211.258 766.179 213.709 10149.1 GPRESSURE: 128 6027.24 -674.184 711.173 -565.673 7518.24 120.582 990.558 410.421 3525.26 ENERGY: 128 3560.6801 19868.6294 15071.6710 89.7664 -136274.3889 6765.2004 3.4225 0.0000 0.0000 -90915.0190 0.0000 -90915.0190 -90915.0190 0.0000 12014.2434 5690.2459 942428.8637 12014.2434 5690.2459 PRESSURE: 129 11971.7 -326.963 753.088 -330.609 13636.4 271.342 758.586 273.737 10093.8 GPRESSURE: 129 5790.55 -668.144 697.507 -546.544 7354.95 177.94 974.344 492.551 3432.8 ENERGY: 129 3402.5781 19388.2666 15053.7707 88.5118 -136938.5908 6439.2265 3.5695 0.0000 0.0000 -92562.6676 0.0000 -92562.6676 -92562.6676 0.0000 11900.6603 5526.0994 942428.8637 11900.6603 5526.0994 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.81959e+06 TO 5819.59 PRESSURE: 130 11937.5 -342.52 740.067 -346.193 13491.9 194.04 745.594 196.418 9943.86 GPRESSURE: 130 5770.44 -654.528 695.964 -545.9 7245.02 107.223 949.001 401.358 3269 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 3387.6834 19281.1811 15048.7205 88.1774 -137131.4390 6103.6467 3.6111 0.0000 0.0000 -93218.4188 0.0000 -93218.4188 -93218.4188 0.0000 11791.0745 5428.1559 942428.8637 11791.0745 5428.1559 PRESSURE: 131 11923.6 -349.606 729.698 -353.304 13428.7 166.01 735.254 168.37 9866.01 GPRESSURE: 131 5758.56 -644.281 694.297 -549.332 7198.31 79.7619 926.973 375.288 3175.25 ENERGY: 131 3391.2805 19185.8193 15043.6654 87.8476 -137323.5201 5968.3268 3.6532 0.0000 0.0000 -93642.9272 0.0000 -93642.9272 -93642.9272 0.0000 11739.4388 5377.3724 942428.8637 11739.4388 5377.3724 PRESSURE: 132 11930.6 -358.496 716.468 -362.222 13410 160.15 722.055 162.492 9832.1 GPRESSURE: 132 5764.22 -648.037 690.921 -564.548 7203.02 68.3025 899.692 388.635 3122.83 ENERGY: 132 3413.5976 19102.1731 15038.6010 87.5224 -137514.8104 5960.7331 3.6956 0.0000 0.0000 -93908.4877 0.0000 -93908.4877 -93908.4877 0.0000 11724.2284 5363.3585 942428.8637 11724.2284 5363.3585 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.42621e+06 TO 5426.21 PRESSURE: 133 11873.4 -354.86 717.978 -358.613 13342 143.651 723.594 145.975 9811.41 GPRESSURE: 133 5680.59 -619.38 686.101 -541.461 7079.4 62.0174 915.131 336.955 3097.4 ENERGY: 133 3246.5739 18923.2430 15033.4413 87.1967 -137711.7548 5768.9273 3.7393 0.0000 0.0000 -94648.6334 0.0000 -94648.6334 -94648.6334 0.0000 11675.6200 5285.7962 942428.8637 11675.6200 5285.7962 PRESSURE: 134 11842 -362.469 713.34 -366.248 13316.2 144.813 718.986 147.12 9821.9 GPRESSURE: 134 5622.72 -626.363 678.085 -543.614 7025.57 64.9669 914.331 328.482 3097.14 ENERGY: 134 3101.5052 18757.9318 15028.3140 86.8756 -137907.9047 5693.8731 3.7833 0.0000 0.0000 -95235.6216 0.0000 -95235.6216 -95235.6216 0.0000 11660.0324 5248.4777 942428.8637 11660.0324 5248.4777 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.53764e+06 TO 3537.64 PRESSURE: 135 11715.7 -340.7 708.914 -344.553 13242.9 184.429 714.64 186.685 9799.52 GPRESSURE: 135 5454.71 -624.702 669.107 -527.122 6905.88 108.517 912.963 382.656 3043.08 ENERGY: 135 2875.8351 18368.5641 15013.6402 86.0185 -138448.0837 5447.5366 3.9060 0.0000 0.0000 -96652.5833 0.0000 -96652.5833 -96652.5833 0.0000 11586.0291 5134.5556 942428.8637 11586.0291 5134.5556 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.23677e+06 TO 3236.77 PRESSURE: 136 11525.2 -328.608 693.716 -332.571 13034.1 164.875 699.561 167.053 9616.89 GPRESSURE: 136 5220.3 -600.115 656.244 -502.555 6658.05 100.924 881.307 364.978 2815.73 ENERGY: 136 2741.9050 17889.9364 14991.5551 84.8063 -139254.8288 4876.2171 4.0939 0.0000 0.0000 -98666.3150 0.0000 -98666.3150 -98666.3150 0.0000 11392.0604 4898.0271 942428.8637 11392.0604 4898.0271 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.04282e+06 TO 3042.82 PRESSURE: 137 11409.5 -321.737 680.495 -325.794 12937.9 181.065 686.442 183.174 9560.51 GPRESSURE: 137 5049.19 -593.137 642.102 -494.438 6509.58 121.665 862.472 388.312 2714.24 ENERGY: 137 2493.2323 17439.1949 14972.2806 83.8153 -139957.0096 4591.7139 4.2617 0.0000 0.0000 -100372.5108 0.0000 -100372.5108 -100372.5108 0.0000 11302.6417 4757.6732 942428.8637 11302.6417 4757.6732 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.86338e+06 TO 2863.38 PRESSURE: 138 11218.9 -313.426 665.581 -317.593 12730 166.007 671.646 168.034 9385.82 GPRESSURE: 138 4817.97 -571.63 629.622 -476.431 6260.87 116.355 838.728 376.617 2497.95 ENERGY: 138 2401.4552 16996.1207 14949.5937 82.7244 -140778.8855 4044.5078 4.4635 0.0000 0.0000 -102300.0202 0.0000 -102300.0202 -102300.0202 0.0000 11111.5885 4525.5978 942428.8637 11111.5885 4525.5978 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.68203e+06 TO 2682.03 PRESSURE: 139 11113.1 -308.569 647.601 -312.837 12634 173.204 653.769 175.16 9323.67 GPRESSURE: 139 4655.74 -564.227 611.83 -470.342 6111.16 126.733 815.099 389.22 2390.48 ENERGY: 139 2176.0715 16571.9623 14929.3971 81.8080 -141509.9043 3773.2017 4.6479 0.0000 0.0000 -103972.8157 0.0000 -103972.8157 -103972.8157 0.0000 11023.6033 4385.7960 942428.8637 11023.6033 4385.7960 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.50215e+06 TO 2502.15 PRESSURE: 140 10916.4 -297.789 630.092 -302.18 12422.8 164.25 636.392 166.111 9152.67 GPRESSURE: 140 4407.29 -542.695 596.558 -455.708 5845.97 123.53 796.062 381.528 2176.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2091.1223 16104.3869 14903.7300 80.7104 -142444.1011 3233.6102 4.8901 0.0000 0.0000 -106025.6512 0.0000 -106025.6512 -106025.6512 0.0000 10830.6496 4143.3455 942428.8637 10830.6496 4143.3455 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.32752e+06 TO 2327.52 PRESSURE: 141 10800.5 -293.049 606.676 -297.554 12312.3 165.196 613.094 166.973 9073.68 GPRESSURE: 141 4228.88 -533.253 576.102 -451.485 5675.27 127.226 767.342 385.211 2048.82 ENERGY: 141 1888.7678 15668.5886 14880.5174 79.7734 -143289.0534 2936.4823 5.1161 0.0000 0.0000 -107829.8078 0.0000 -107829.8078 -107829.8078 0.0000 10728.8139 3984.3270 942428.8637 10728.8139 3984.3270 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.16579e+06 TO 2165.79 PRESSURE: 142 10615.3 -280.328 587.633 -284.962 12110.6 156.486 594.186 158.167 8917.79 GPRESSURE: 142 3991.66 -512.967 559.332 -437.37 5412.39 124.92 753.051 379.148 1850.28 ENERGY: 142 1831.8497 15220.2202 14854.2663 78.7710 -144254.1077 2446.3699 5.3829 0.0000 0.0000 -109817.2477 0.0000 -109817.2477 -109817.2477 0.0000 10547.9033 3751.4472 942428.8637 10547.9033 3751.4472 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.01599e+06 TO 2015.99 PRESSURE: 143 10522.2 -276.543 566.776 -281.272 12018.9 155.003 573.428 156.615 8851.5 GPRESSURE: 143 3848.41 -505.264 542.24 -435.318 5270.97 125.128 728.605 379.13 1744.78 ENERGY: 143 1693.4260 14884.0074 14834.9341 78.0531 -144969.0138 2211.2668 5.5862 0.0000 0.0000 -111261.7402 0.0000 -111261.7402 -111261.7402 0.0000 10464.2030 3621.3880 942428.8637 10464.2030 3621.3880 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.87569e+06 TO 1875.69 PRESSURE: 144 10336.8 -263.221 542.625 -268.099 11819.1 145.689 549.433 147.193 8705.48 GPRESSURE: 144 3597.17 -485.082 521.08 -423.242 4996.67 121.695 711.133 370.66 1549.51 ENERGY: 144 1620.4048 14399.2894 14805.6630 77.0376 -146077.1372 1748.7408 5.9116 0.0000 0.0000 -113420.0899 0.0000 -113420.0899 -113420.0899 0.0000 10287.1367 3381.1161 942428.8637 10287.1367 3381.1161 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.73801e+06 TO 1738.01 PRESSURE: 145 10235 -258.075 521.703 -263.061 11717.4 143.984 528.624 145.411 8630.31 GPRESSURE: 145 3442.63 -472.913 506.37 -421.484 4841.68 122.353 688.417 367.576 1432.78 ENERGY: 145 1515.1031 14058.6712 14785.0237 76.2769 -146874.9007 1494.2370 6.1531 0.0000 0.0000 -114939.4357 0.0000 -114939.4357 -114939.4357 0.0000 10194.2217 3239.0297 942428.8637 10194.2217 3239.0297 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.62992e+06 TO 1629.92 PRESSURE: 146 10060.8 -245.82 497.664 -250.949 11526.5 132.415 504.738 133.741 8497.93 GPRESSURE: 146 3202.91 -454.537 484.494 -410.272 4577.14 116.494 670.104 355.216 1252.92 ENERGY: 146 1463.9285 13625.0988 14758.1841 75.5356 -147936.7326 1100.7411 6.4861 0.0000 0.0000 -116906.7585 0.0000 -116906.7585 -116906.7585 0.0000 10028.4113 3010.9896 942428.8637 10028.4113 3010.9896 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.52841e+06 TO 1528.41 PRESSURE: 147 9997.44 -239.321 482.686 -244.547 11465.8 136.042 489.863 137.302 8448.78 GPRESSURE: 147 3096.27 -441.021 476.448 -407.985 4471.31 122.192 653.352 355.764 1167.32 ENERGY: 147 1391.0464 13335.9005 14740.3112 74.5963 -148650.7239 885.9170 6.7178 0.0000 0.0000 -118216.2348 0.0000 -118216.2348 -118216.2348 0.0000 9970.6740 2911.6326 942428.8637 9970.6740 2911.6326 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.45285e+06 TO 1452.85 PRESSURE: 148 9768.89 -232.155 453.622 -237.52 11213.9 110.391 460.95 111.557 8285.53 GPRESSURE: 148 2800.4 -428.352 449.449 -399.704 4143.86 101.861 626.351 328.6 955.927 ENERGY: 148 1366.9186 12961.7571 14716.8928 74.9212 -149648.3243 559.6826 7.0487 0.0000 0.0000 -119961.1033 0.0000 -119961.1033 -119961.1033 0.0000 9756.0931 2633.3964 942428.8637 9756.0931 2633.3964 PRESSURE: 149 9540.27 -225.966 424.971 -231.468 10963.1 85.3163 432.449 86.3908 8120.83 GPRESSURE: 149 2504.2 -416.447 422.041 -393.261 3816.55 81.2076 596.726 300.587 744.907 ENERGY: 149 1452.5749 12626.6033 14694.9145 75.3456 -150623.6619 257.6423 7.3921 0.0000 0.0000 -121509.1891 0.0000 -121509.1891 -121509.1891 0.0000 9541.4122 2355.2165 942428.8637 9541.4122 2355.2165 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.46682e+06 TO 2466.82 PRESSURE: 150 9748.28 -210.248 436.874 -215.791 11197.6 131.52 444.394 132.566 8255.48 GPRESSURE: 150 2712.35 -398.271 440.041 -383.8 4051 127.406 611.477 343.851 868.768 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 1310.0534 12466.0697 14685.7757 72.1318 -150911.4265 166.5557 7.5018 0.0000 0.0000 -122203.3383 0.0000 -122203.3383 -122203.3383 0.0000 9733.7899 2544.0387 942428.8637 9733.7899 2544.0387 PRESSURE: 151 9919.97 -197.089 452.032 -202.675 11386.3 171.83 459.596 172.847 8369.19 GPRESSURE: 151 2881.27 -382.949 459.632 -377.674 4236.83 167.409 626.387 381.395 971.89 ENERGY: 151 1843.7963 12391.7059 14677.0412 69.6983 -151196.4065 85.4512 7.6129 0.0000 0.0000 -122121.1008 0.0000 -122121.1008 -122121.1008 0.0000 9891.8045 2696.6638 942428.8637 9891.8045 2696.6638 LINE MINIMIZER BRACKET: DX 0.00043899 0.00043899 DU -694.149 82.2376 DUDX -2.46682e+06 -695733 1.0717e+06 PRESSURE: 152 9820.27 -204.752 442.451 -210.313 11277.4 148.09 449.989 149.125 8302.77 GPRESSURE: 152 2783.62 -391.926 447.549 -380.946 4129.99 143.88 617.34 359.325 911.861 ENERGY: 152 1439.4293 12426.7297 14682.2887 71.0957 -151023.9978 133.3883 7.5454 0.0000 0.0000 -122263.5206 0.0000 -122263.5206 -122263.5206 0.0000 9800.1383 2608.4910 942428.8637 9800.1383 2608.4910 LINE MINIMIZER BRACKET: DX 0.000172932 0.000266059 DU -60.1823 142.42 DUDX -695733 880.568 1.0717e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.57079e+06 TO 2570.79 PRESSURE: 153 9726.87 -201.142 432.57 -206.789 11184.6 144.037 440.202 145.015 8237.31 GPRESSURE: 153 2651.14 -381.954 444.84 -381.06 3993.83 141.604 604.396 353.161 813.984 ENERGY: 153 1373.9424 12206.0110 14668.5896 70.8929 -151633.8439 -21.8248 7.7660 0.0000 0.0000 -123328.4667 0.0000 -123328.4667 -123328.4667 0.0000 9716.2573 2486.3188 942428.8637 9716.2573 2486.3188 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.33589e+06 TO 2335.89 PRESSURE: 154 9459.23 -209.072 402.961 -214.762 10886.6 93.343 410.647 94.2937 8055.45 GPRESSURE: 154 2349.68 -388.435 414.893 -382.144 3657.76 93.3427 575.01 302.961 611.511 ENERGY: 154 1235.8558 12108.0977 14663.4972 73.3653 -151949.3047 -110.6138 7.8726 0.0000 0.0000 -123971.2299 0.0000 -123971.2299 -123971.2299 0.0000 9467.1055 2206.3201 942428.8637 9467.1055 2206.3201 PRESSURE: 155 9156.43 -220.132 374.483 -225.865 10544.6 36.4819 382.223 37.4049 7852.54 GPRESSURE: 155 2010.81 -398.194 384.837 -387.189 3276.1 38.5391 544.044 246.599 388.145 ENERGY: 155 1751.5278 12096.1005 14658.7997 76.7069 -152262.2500 -190.2241 7.9807 0.0000 0.0000 -123861.3584 0.0000 -123861.3584 -123861.3584 0.0000 9184.5212 1891.6849 942428.8637 9184.5212 1891.6849 LINE MINIMIZER BRACKET: DX 0.000436189 0.000436189 DU -642.763 109.871 DUDX -2.33589e+06 -610872 1.11558e+06 PRESSURE: 156 9356.04 -212.633 392.75 -218.338 10770.6 73.9408 400.455 74.8808 7986.04 GPRESSURE: 156 2233.98 -391.498 404.275 -383.511 3527.89 74.7147 564.21 283.726 534.848 ENERGY: 156 1343.8396 12093.8061 14661.7864 74.4309 -152060.3777 -139.7974 7.9107 0.0000 0.0000 -124018.4016 0.0000 -124018.4016 -124018.4016 0.0000 9370.9023 2098.9052 942428.8637 9370.9023 2098.9052 LINE MINIMIZER BRACKET: DX 0.00015442 0.000281769 DU -47.1716 157.043 DUDX -610872 55.7858 1.11558e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.31845e+06 TO 2318.45 PRESSURE: 157 9269.33 -201.857 371.864 -207.689 10673.7 73.8379 379.714 74.6961 7913.73 GPRESSURE: 157 2093.64 -380.56 380.993 -371.449 3370.19 77.1383 541.269 282.338 422.192 ENERGY: 157 1311.1227 11783.1075 14641.4153 73.3876 -152927.5993 -389.8775 8.2404 0.0000 0.0000 -125500.2033 0.0000 -125500.2033 -125500.2033 0.0000 9285.5786 1962.0066 942428.8637 9285.5786 1962.0066 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.09394e+06 TO 2093.94 PRESSURE: 158 9474.48 -186.513 392.079 -192.387 10903.7 120.563 399.973 121.39 8059.38 GPRESSURE: 158 2300.18 -362.957 407.964 -362.48 3599.3 123.882 565.515 326.719 558.082 ENERGY: 158 1218.1828 11638.1580 14632.4062 70.3662 -153211.9192 -476.3171 8.3585 0.0000 0.0000 -126120.7647 0.0000 -126120.7647 -126120.7647 0.0000 9479.1731 2152.5192 942428.8637 9479.1731 2152.5192 PRESSURE: 159 9640.81 -173.177 415.423 -179.094 11087.2 161.208 423.359 162.006 8180.34 GPRESSURE: 159 2464.29 -347.577 435.944 -355.725 3778.89 164.284 589.681 365.052 669.321 ENERGY: 159 1837.1401 11583.9323 14623.7720 68.0790 -153493.4280 -553.3510 8.4783 0.0000 0.0000 -125925.3774 0.0000 -125925.3774 -125925.3774 0.0000 9636.1263 2304.1645 942428.8637 9636.1263 2304.1645 LINE MINIMIZER BRACKET: DX 0.000491499 0.000491499 DU -620.561 195.387 DUDX -2.09394e+06 -431506 1.22672e+06 PRESSURE: 160 9521.55 -182.857 397.849 -188.742 10955.9 131.714 405.755 132.535 8093.25 GPRESSURE: 160 2350.25 -359.894 418.225 -357.887 3647.39 133.563 573.003 335.355 591.837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.840776, 0.00444237/step Wall: 0.840775, 0.00444237/step, 0.00227054 hours remaining, 245.562500 MB of memory 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 1310.6256 11615.4726 14630.1242 69.7113 -153285.4013 -497.2496 8.3895 0.0000 0.0000 -126148.3279 0.0000 -126148.3279 -126148.3279 0.0000 9523.5641 2196.4936 942428.8637 9523.5641 2196.4936 LINE MINIMIZER BRACKET: DX 0.00012791 0.000363589 DU -27.5632 222.951 DUDX -431506 392.365 1.22672e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.22259e+06 TO 2222.59 PRESSURE: 161 9428.9 -178.189 390.469 -184.162 10863.8 126.156 398.475 126.917 8028.02 GPRESSURE: 161 2219.07 -349.595 418.743 -355.613 3510.9 129.566 563.387 328.005 494.571 ENERGY: 161 1257.8385 11414.6418 14616.6613 69.6219 -153890.6812 -643.2455 8.6268 0.0000 0.0000 -127166.5365 0.0000 -127166.5365 -127166.5365 0.0000 9440.2312 2074.8484 942428.8637 9440.2312 2074.8484 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.00956e+06 TO 2009.56 PRESSURE: 162 9164.23 -186.211 352.433 -192.23 10567.4 74.1308 360.499 74.8642 7836.17 GPRESSURE: 162 1920.07 -357.981 379.907 -355.885 3177.09 79.4013 523.367 276.643 281.351 ENERGY: 162 1156.5460 11330.3077 14611.7993 72.1667 -154204.0887 -721.3992 8.7413 0.0000 0.0000 -127745.9269 0.0000 -127745.9269 -127745.9269 0.0000 9189.2634 1792.8365 942428.8637 9189.2634 1792.8365 PRESSURE: 163 8861.28 -196.835 315.685 -202.9 10226.6 16.2003 323.809 16.903 7618.75 GPRESSURE: 163 1579.68 -369.168 340.674 -359.204 2796.9 22.8457 481.591 219.101 42.588 ENERGY: 163 1753.5347 11339.3390 14607.3505 75.6341 -154514.9656 -790.2351 8.8576 0.0000 0.0000 -127520.4849 0.0000 -127520.4849 -127520.4849 0.0000 8902.2177 1473.0533 942428.8637 8902.2177 1473.0533 LINE MINIMIZER BRACKET: DX 0.000488402 0.000488402 DU -579.39 225.442 DUDX -2.00956e+06 -362561 1.28633e+06 PRESSURE: 164 9100.86 -188.328 344.245 -194.357 10496.3 61.9064 352.324 62.6325 7790.53 GPRESSURE: 164 1848.73 -360.173 371.328 -356.377 3097.43 67.5167 514.327 264.505 231.024 ENERGY: 164 1228.0788 11324.1752 14610.7834 72.8371 -154272.6772 -737.3450 8.7667 0.0000 0.0000 -127765.3810 0.0000 -127765.3810 -127765.3810 0.0000 9129.2171 1725.7293 942428.8637 9129.2171 1725.7293 LINE MINIMIZER BRACKET: DX 0.000107429 0.000380973 DU -19.454 244.896 DUDX -362561 -108.95 1.28633e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.00041e+06 TO 2000.41 PRESSURE: 165 9032.12 -179.968 324.594 -186.116 10416.4 64.5926 332.814 65.2375 7732.38 GPRESSURE: 165 1729.44 -355.167 347.837 -344.537 2961.82 71.2735 489.741 266.671 135.148 ENERGY: 165 1204.1678 11064.3678 14592.2778 71.8573 -155064.6167 -948.9305 9.0917 0.0000 0.0000 -129071.7847 0.0000 -129071.7847 -129071.7847 0.0000 9060.3099 1608.8030 942428.8637 9060.3099 1608.8030 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.80181e+06 TO 1801.81 PRESSURE: 166 9220.85 -166.394 353.377 -172.582 10626.5 108.623 361.638 109.237 7883.09 GPRESSURE: 166 1920.08 -338.903 383.96 -336.923 3170.03 115.755 523.816 309.217 277.429 ENERGY: 166 1136.4567 10937.7604 14583.6260 69.0766 -155334.5521 -1027.4071 9.2123 0.0000 0.0000 -129625.8272 0.0000 -129625.8272 -129625.8272 0.0000 9243.4900 1789.1791 942428.8637 9243.4900 1789.1791 PRESSURE: 167 9371.92 -153.89 385.089 -160.12 10796.2 148.336 393.392 148.919 8006.61 GPRESSURE: 167 2068.15 -323.787 420.084 -330.033 3333.77 155.585 557.082 347 392.14 ENERGY: 167 1747.3502 10900.3507 14575.3101 66.9449 -155601.9721 -1096.5658 9.3351 0.0000 0.0000 -129399.2467 0.0000 -129399.2467 -129399.2467 0.0000 9391.5650 1931.3551 942428.8637 9391.5650 1931.3551 LINE MINIMIZER BRACKET: DX 0.000524465 0.000524465 DU -554.043 226.581 DUDX -1.80181e+06 -311327 1.17495e+06 PRESSURE: 168 9255.65 -163.702 359.768 -169.899 10665.4 117.287 368.04 117.894 7911.22 GPRESSURE: 168 1954.67 -335.72 391.503 -335.424 3208.02 124.468 530.833 317.558 303.745 ENERGY: 168 1208.1402 10922.6201 14581.8572 68.5842 -155390.7543 -1042.6029 9.2378 0.0000 0.0000 -129642.9176 0.0000 -129642.9176 -129642.9176 0.0000 9277.4229 1822.1437 942428.8637 9277.4229 1822.1437 LINE MINIMIZER BRACKET: DX 0.000109827 0.000414638 DU -17.0904 243.671 DUDX -311327 221.839 1.17495e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.94752e+06 TO 1947.52 PRESSURE: 169 9167.9 -158.734 355.116 -165.016 10576.6 110.596 363.487 111.144 7848.62 GPRESSURE: 169 1829.96 -325.529 394.433 -331.046 3076.56 119.591 524.179 309.465 211.646 ENERGY: 169 1164.6117 10754.4075 14569.3714 68.6005 -155950.5954 -1168.7045 9.4732 0.0000 0.0000 -130552.8356 0.0000 -130552.8356 -130552.8356 0.0000 9197.7199 1706.0561 942428.8637 9197.7199 1706.0561 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.73567e+06 TO 1735.67 PRESSURE: 170 8904.69 -166.154 305.023 -172.486 10278.5 57.3112 313.464 57.8259 7640.2 GPRESSURE: 170 1531.14 -335.495 342.965 -329.539 2741.54 67.7668 469.46 257.041 -19.2441 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 1108.3610 10680.2832 14564.4598 71.2658 -156273.9067 -1240.7058 9.6002 0.0000 0.0000 -131080.6425 0.0000 -131080.6425 -131080.6425 0.0000 8941.1177 1417.8110 942428.8637 8941.1177 1417.8110 PRESSURE: 171 8597.49 -175.377 256.305 -181.759 9935.2 -0.698741 264.815 -0.217805 7398.95 GPRESSURE: 171 1183.32 -347.438 290.233 -329.755 2358.21 10.5263 412.014 198.907 -283.456 ENERGY: 171 1835.7798 10714.5640 14560.0096 74.9375 -156594.4679 -1301.3280 9.7299 0.0000 0.0000 -130700.7751 0.0000 -130700.7751 -130700.7751 0.0000 8643.8792 1086.0225 942428.8637 8643.8792 1086.0225 LINE MINIMIZER BRACKET: DX 0.00056542 0.00056542 DU -527.807 379.867 DUDX -1.73567e+06 -130976 1.47435e+06 PRESSURE: 172 8875.9 -166.991 300.101 -173.326 10246.2 51.7312 308.549 52.243 7617.55 GPRESSURE: 172 1498.51 -336.534 337.773 -329.482 2705.35 62.2903 463.856 251.427 -44.1822 ENERGY: 172 1145.8949 10678.8689 14563.9931 71.5807 -156306.0778 -1247.3430 9.6130 0.0000 0.0000 -131083.4702 0.0000 -131083.4702 -131083.4702 0.0000 8913.2007 1386.5586 942428.8637 8913.2007 1386.5586 LINE MINIMIZER BRACKET: DX 5.6542e-05 0.000508878 DU -2.8277 382.695 DUDX -130976 29413.9 1.47435e+06 PRESSURE: 173 8881.25 -166.839 301.012 -173.173 10252.2 52.7673 309.459 53.2796 7621.76 GPRESSURE: 173 1504.58 -336.331 338.74 -329.492 2712.07 63.3066 464.899 252.454 -39.5462 ENERGY: 173 1138.3507 10679.0740 14564.0792 71.5216 -156300.1194 -1246.1403 9.6106 0.0000 0.0000 -131083.6235 0.0000 -131083.6235 -131083.6235 0.0000 8918.3937 1392.3692 942428.8637 8918.3937 1392.3692 LINE MINIMIZER BRACKET: DX 4.60722e-05 1.04698e-05 DU -2.98101 0.153308 DUDX -130976 -313.546 29413.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.76351e+06 TO 1763.51 PRESSURE: 174 8827.49 -160.374 282.802 -166.828 10186.2 61.0958 291.396 61.5197 7574.73 GPRESSURE: 174 1399.44 -335.666 314.551 -317.788 2592.05 71.7928 437.952 260.286 -123.744 ENERGY: 174 1123.8811 10450.6194 14546.0327 70.4877 -157069.7637 -1437.5329 9.9491 0.0000 0.0000 -132306.3265 0.0000 -132306.3265 -132306.3265 0.0000 8862.8218 1289.2488 942428.8637 8862.8218 1289.2488 PRESSURE: 175 8771.35 -154.855 270.21 -161.429 10124.1 72.7442 278.952 73.0812 7520.06 GPRESSURE: 175 1286.97 -334.047 292.216 -306.604 2471.18 81.6378 411.458 268.893 -216.931 ENERGY: 175 1200.2524 10257.1974 14528.8900 69.5403 -157824.8396 -1615.7345 10.2970 0.0000 0.0000 -133374.3970 0.0000 -133374.3970 -133374.3970 0.0000 8805.1578 1180.4080 942428.8637 8805.1578 1180.4080 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.83836e+06 TO 1838.36 PRESSURE: 176 8831.36 -150.221 283.083 -156.813 10181.8 79.4932 291.839 79.8146 7589.79 GPRESSURE: 176 1351.76 -333.607 312.242 -308.512 2533.29 92.6196 429.782 286.663 -147.227 ENERGY: 176 1033.7575 10179.1239 14525.2119 68.7725 -157942.7302 -1635.0246 10.3520 0.0000 0.0000 -133760.5370 0.0000 -133760.5370 -133760.5370 0.0000 8867.6373 1245.9426 942428.8637 8867.6373 1245.9426 PRESSURE: 177 8886.72 -147.696 298.29 -154.305 10239.6 90.7028 307.061 91.0088 7651.76 GPRESSURE: 177 1408.06 -339.321 333.916 -312.823 2596.3 107.012 447.975 312.298 -85.4286 ENERGY: 177 1003.5354 10127.0090 14521.6034 68.0566 -158060.2503 -1640.4178 10.4080 0.0000 0.0000 -133970.0557 0.0000 -133970.0557 -133970.0557 0.0000 8926.0427 1306.3106 942428.8637 8926.0427 1306.3106 PRESSURE: 178 8939.53 -148.544 314.855 -155.168 10299.6 107.691 323.639 107.983 7707.78 GPRESSURE: 178 1457.72 -355.667 356.267 -321.596 2663.88 125.691 464.118 350.469 -29.2892 ENERGY: 178 1109.6628 10100.5487 14518.0714 67.3876 -158177.3053 -1625.5131 10.4648 0.0000 0.0000 -133996.6831 0.0000 -133996.6831 -133996.6831 0.0000 8982.2951 1364.1036 942428.8637 8982.2951 1364.1036 PRESSURE: 179 8993.45 -154.781 331.191 -161.422 10365.2 132.729 339.991 133.005 7761.03 GPRESSURE: 179 1504.31 -390.371 378.023 -337.938 2743.17 150.131 475.64 409.228 24.9712 ENERGY: 179 1351.5632 10099.4850 14514.6247 66.7613 -158293.9958 -1578.6019 10.5226 0.0000 0.0000 -133829.6408 0.0000 -133829.6408 -133829.6408 0.0000 9039.8807 1424.1485 942428.8637 9039.8807 1424.1485 LINE MINIMIZER BRACKET: DX 0.000259858 0.000259858 DU -26.6274 167.042 DUDX -460164 261014 1.03591e+06 PRESSURE: 180 8920.67 -147.747 308.841 -154.365 10277.6 100.826 317.621 101.122 7688.22 GPRESSURE: 180 1440.13 -345.696 349.305 -319.543 2633.94 117.17 458.812 333.187 -51.6388 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 1055.8636 10107.1779 14519.3303 67.6227 -158135.2670 -1633.7790 10.4443 0.0000 0.0000 -134008.6072 0.0000 -134008.6072 -134008.6072 0.0000 8962.1785 1340.8101 942428.8637 8962.1785 1340.8101 LINE MINIMIZER BRACKET: DX 0.000166557 9.3301e-05 DU -38.5515 11.9241 DUDX -460164 -2886.36 261014 PRESSURE: 181 8922.56 -147.8 309.446 -154.42 10279.8 101.468 318.227 101.763 7690.19 GPRESSURE: 181 1441.88 -346.351 350.117 -319.89 2636.39 117.861 459.38 334.636 -49.6563 ENERGY: 181 1060.4501 10106.3717 14519.2039 67.5989 -158139.4889 -1633.1179 10.4464 0.0000 0.0000 -134008.5358 0.0000 -134008.5358 -134008.5358 0.0000 8964.1859 1342.8713 942428.8637 8964.1859 1342.8713 LINE MINIMIZER BRACKET: DX 0.000166557 9.3301e-06 DU -38.5515 0.0713428 DUDX -460164 -2886.36 23211.2 PRESSURE: 182 8920.93 -147.753 308.924 -154.372 10277.9 100.911 317.703 101.207 7688.49 GPRESSURE: 182 1440.37 -345.785 349.416 -319.588 2634.27 117.26 458.888 333.383 -51.3667 ENERGY: 182 1056.4816 10107.0656 14519.3129 67.6194 -158135.8385 -1633.6939 10.4446 0.0000 0.0000 -134008.6082 0.0000 -134008.6082 -134008.6082 0.0000 8962.4541 1341.0926 942428.8637 8962.4541 1341.0926 LINE MINIMIZER BRACKET: DX 1.27838e-06 8.05172e-06 DU -0.00101144 0.0723542 DUDX -2886.36 687.089 23211.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.44676e+06 TO 1446.76 PRESSURE: 183 8873.29 -146.903 296.242 -153.564 10223.5 94.5142 305.078 94.7778 7636.12 GPRESSURE: 183 1373.3 -357.513 343.276 -322.094 2569.32 112.452 442.882 345.392 -114.763 ENERGY: 183 1021.1015 10037.3619 14513.6196 68.0280 -158402.2981 -1647.2407 10.5641 0.0000 0.0000 -134398.8637 0.0000 -134398.8637 -134398.8637 0.0000 8910.9596 1275.9528 942428.8637 8910.9596 1275.9528 PRESSURE: 184 8826.5 -148.485 284.895 -155.189 10173.9 92.9564 293.787 93.1873 7583.17 GPRESSURE: 184 1304.55 -378.213 338.102 -328.016 2512.71 110.959 426.387 369.381 -177.615 ENERGY: 184 1053.7156 9982.1355 14508.0702 68.4722 -158667.1907 -1640.6861 10.6848 0.0000 0.0000 -134684.7984 0.0000 -134684.7984 -134684.7984 0.0000 8861.1718 1213.2164 942428.8637 8861.1718 1213.2164 PRESSURE: 185 8782.22 -152.606 274.654 -159.353 10133.1 98.0857 283.602 98.2827 7532.23 GPRESSURE: 185 1236.07 -411.147 333.67 -337.942 2470.25 114.02 409.34 410.601 -236.383 ENERGY: 185 1153.3108 9941.5231 14502.6689 68.9537 -158930.4878 -1604.8214 10.8067 0.0000 0.0000 -134858.0459 0.0000 -134858.0459 -134858.0459 0.0000 8815.8462 1156.6459 942428.8637 8815.8462 1156.6459 PRESSURE: 186 8742.46 -158.788 265.813 -165.577 10108.2 113.153 274.817 113.316 7487.18 GPRESSURE: 186 1170.43 -460.1 330.435 -352.047 2451.26 123.97 392.416 477.091 -285.703 ENERGY: 186 1318.4535 9915.8531 14497.4190 69.4743 -159192.1014 -1525.3156 10.9298 0.0000 0.0000 -134905.2874 0.0000 -134905.2874 -134905.2874 0.0000 8779.2675 1111.9962 942428.8637 8779.2675 1111.9962 PRESSURE: 187 8709.18 -165.684 259.848 -172.515 10110.7 144.048 268.906 144.179 7453.5 GPRESSURE: 187 1110.53 -528.864 330.452 -369.981 2470.41 145.41 377.698 581.07 -317.91 ENERGY: 187 1547.1773 9905.8083 14492.3207 70.0360 -159451.9493 -1380.8922 11.0542 0.0000 0.0000 -134806.4449 0.0000 -134806.4449 -134806.4449 0.0000 8757.8011 1087.6755 942428.8637 8757.8011 1087.6755 LINE MINIMIZER BRACKET: DX 0.000312816 0.000312816 DU -47.2415 98.8425 DUDX -361954 66476.9 568798 PRESSURE: 188 8748.18 -157.751 267.031 -164.533 10110.6 110.009 276.025 110.178 7493.48 GPRESSURE: 188 1180.21 -451.448 330.806 -349.641 2452.17 121.852 394.924 464.881 -279.073 ENERGY: 188 1288.9763 9918.7979 14498.2103 69.3921 -159152.1459 -1541.0456 10.9109 0.0000 0.0000 -134906.9041 0.0000 -134906.9041 -134906.9041 0.0000 8784.0747 1117.7699 942428.8637 8784.0747 1117.7699 LINE MINIMIZER BRACKET: DX 0.000265011 4.78052e-05 DU -48.8582 1.61668 DUDX -361954 -3256.47 66476.9 PRESSURE: 189 8747.6 -157.85 266.911 -164.634 10110.3 110.304 275.907 110.473 7492.84 GPRESSURE: 189 1179.23 -452.292 330.772 -349.876 2452.04 122.051 394.677 466.063 -279.76 ENERGY: 189 1291.8502 9918.4880 14498.1309 69.4003 -159156.1360 -1539.5403 10.9128 0.0000 0.0000 -134906.8942 0.0000 -134906.8942 -134906.8942 0.0000 8783.5759 1117.1707 942428.8637 8783.5759 1117.1707 LINE MINIMIZER BRACKET: DX 0.000265011 4.78052e-06 DU -48.8582 0.00992768 DUDX -361954 -3256.47 3635.48 PRESSURE: 190 8748 -157.782 266.997 -164.565 10110.5 110.098 275.991 110.267 7493.29 GPRESSURE: 190 1179.91 -451.708 330.8 -349.715 2452.13 121.914 394.85 465.24 -279.285 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 1289.8521 9918.7029 14498.1860 69.3946 -159153.3749 -1540.5860 10.9115 0.0000 0.0000 -134906.9138 0.0000 -134906.9138 -134906.9138 0.0000 8783.9215 1117.5861 942428.8637 8783.9215 1117.5861 LINE MINIMIZER BRACKET: DX 1.45951e-06 3.32101e-06 DU -0.00965225 0.0195799 DUDX -3256.47 -1153.29 3635.48 LINE MINIMIZER REDUCING GRADIENT FROM 4.11745e+06 TO 4117.45 PRESSURE: 191 8649.59 -114.195 266.327 -121.05 10010.9 74.132 275.417 74.2431 7414.56 GPRESSURE: 191 1066.9 -325.929 322.926 -286.417 2262.77 93.928 413.252 336.36 -377.613 ENERGY: 191 1190.8231 9811.4764 14487.3228 69.0391 -159596.9543 -1835.5740 11.1270 0.0000 0.0000 -135862.7399 0.0000 -135862.7399 -135862.7399 0.0000 8691.6945 984.0201 942428.8637 8691.6945 984.0201 PRESSURE: 192 8596.82 -96.208 251.105 -103.137 9948.35 61.9579 260.289 62.0096 7370.07 GPRESSURE: 192 997.461 -281.781 302.415 -262.468 2150.51 89.2684 400.116 293.302 -438.698 ENERGY: 192 1119.3861 9720.5998 14476.7438 68.7027 -160035.4169 -1992.0759 11.3460 0.0000 0.0000 -136630.7145 0.0000 -136630.7145 -136630.7145 0.0000 8638.4132 903.0913 942428.8637 8638.4132 903.0913 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.67855e+06 TO 1678.55 PRESSURE: 193 8620.38 -103.285 249.466 -110.232 9949.56 69.0992 258.67 69.1321 7422.18 GPRESSURE: 193 1013.52 -274.664 296.965 -264.254 2141.31 95.527 401.009 282.709 -411.858 ENERGY: 193 964.0579 9651.4890 14473.3293 67.9612 -160152.8710 -2082.2068 11.4044 0.0000 0.0000 -137066.8359 0.0000 -137066.8359 -137066.8359 0.0000 8664.0375 914.3251 942428.8637 8664.0375 914.3251 PRESSURE: 194 8639.46 -109.427 253.528 -116.391 9957.4 82.166 262.748 82.1808 7471.9 GPRESSURE: 194 1023.37 -272.072 297.471 -265.685 2137.47 106.691 405.369 283.821 -378.148 ENERGY: 194 932.5542 9608.1593 14469.9915 67.2699 -160269.9586 -2145.8716 11.4635 0.0000 0.0000 -137326.3918 0.0000 -137326.3918 -137326.3918 0.0000 8689.5882 927.5628 942428.8637 8689.5882 927.5628 PRESSURE: 195 8652.03 -116.723 262.952 -123.705 9967.41 100.117 272.191 100.114 7515.62 GPRESSURE: 195 1025.04 -273.624 303.086 -268.712 2136.03 122.247 413.415 292.995 -346.292 ENERGY: 195 1026.0297 9590.4805 14466.7380 66.6241 -160386.6044 -2194.3095 11.5233 0.0000 0.0000 -137419.5182 0.0000 -137419.5182 -137419.5182 0.0000 8711.6864 938.2611 942428.8637 8711.6864 938.2611 PRESSURE: 196 8657.24 -125.645 277.668 -132.642 9977.93 122.302 286.925 122.279 7551.27 GPRESSURE: 196 1017.78 -278.421 313.727 -273.513 2135.55 141.865 425.534 307.895 -320.699 ENERGY: 196 1244.7965 9598.0924 14463.5828 66.0200 -160502.8488 -2232.5750 11.5839 0.0000 0.0000 -137351.3482 0.0000 -137351.3482 -137351.3482 0.0000 8728.8133 944.2109 942428.8637 8728.8133 944.2109 LINE MINIMIZER BRACKET: DX 0.000291513 0.000291513 DU -93.1264 68.17 DUDX -600666 -40845.9 505056 PRESSURE: 197 8652.9 -117.549 264.183 -124.532 9968.47 102.149 273.424 102.142 7519.56 GPRESSURE: 197 1024.73 -273.972 303.922 -269.124 2135.97 124.03 414.436 294.258 -343.4 ENERGY: 197 1042.2657 9590.0899 14466.4176 66.5619 -160398.2521 -2198.5391 11.5294 0.0000 0.0000 -137419.9269 0.0000 -137419.9269 -137419.9269 0.0000 8713.6409 939.1021 942428.8637 8713.6409 939.1021 LINE MINIMIZER BRACKET: DX 2.91513e-05 0.000262362 DU -0.408674 68.5787 DUDX -40845.9 14192.7 505056 PRESSURE: 198 8652.69 -117.338 263.867 -124.319 9968.21 101.623 273.107 101.617 7518.58 GPRESSURE: 198 1024.82 -273.876 303.706 -269.017 2135.99 123.568 414.173 293.927 -344.115 ENERGY: 198 1038.0627 9590.1589 14466.4980 66.5775 -160395.3126 -2197.4833 11.5278 0.0000 0.0000 -137419.9709 0.0000 -137419.9709 -137419.9709 0.0000 8713.1565 938.8990 942428.8637 8713.1565 938.8990 LINE MINIMIZER BRACKET: DX 2.18186e-05 7.33268e-06 DU -0.452739 0.0440654 DUDX -40845.9 336.914 14192.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.58004e+06 TO 1580.04 PRESSURE: 199 8582.29 -121.737 246.082 -128.757 9882.65 92.8379 255.377 92.798 7459.36 GPRESSURE: 199 930.932 -271.737 289.127 -268.21 2029.81 114.307 396.146 277.14 -420.134 ENERGY: 199 988.8322 9529.9096 14462.1801 67.0356 -160626.8097 -2250.3649 11.6380 0.0000 0.0000 -137817.5791 0.0000 -137817.5791 -137817.5791 0.0000 8641.4320 846.8703 942428.8637 8641.4320 846.8703 LDB: ============= START OF LOAD BALANCING ============== 16.0158 LDB: Largest compute 6446 load 0.036546 is 18.9% of average load 0.193235 LDB: Average compute 0.004145 is 2.1% of average load 0.193235 LDB: TIME 16.0194 LOAD: AVG 0.193235 MAX 0.336276 PROXIES: TOTAL 1180 MAXPE 14 MAXPATCH 8 None MEM: 245.574 MB LDB: TIME 16.0208 LOAD: AVG 0.193235 MAX 0.227702 PROXIES: TOTAL 1180 MAXPE 14 MAXPATCH 8 TorusLB MEM: 245.586 MB LDB: ============== END OF LOAD BALANCING =============== 16.0243 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.0292 PRESSURE: 200 8507.65 -126.907 229.447 -133.966 9796.23 85.4464 238.797 85.3723 7396.66 GPRESSURE: 200 1055.19 -257.384 275.248 -253.17 2166.25 102.313 351.517 269.053 -9.28338 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00441605 s/step 0.0255559 days/ns 247.965 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 1.03002, 0.00473106/step Wall: 1.03002, 0.00473106/step, 0.00236553 hours remaining, 248.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 1014.3665 9487.2052 14457.9895 67.5251 -160857.1678 -2296.4816 11.7493 0.0000 0.0000 -138114.8137 0.0000 -138114.8137 -138114.8137 0.0000 8566.8464 1070.7196 942428.8637 8566.8464 1070.7196 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.12357e+06 TO 1123.57 PRESSURE: 201 8521.66 -116.644 224.291 -123.724 9802.32 78.263 233.67 78.1711 7394.21 GPRESSURE: 201 1066.15 -248.588 274.427 -244.922 2169.98 97.7001 348.344 266.62 -15.1582 ENERGY: 201 915.0145 9423.0601 14455.2480 67.3822 -160977.2229 -2311.6335 11.8085 0.0000 0.0000 -138416.3430 0.0000 -138416.3430 -138416.3430 0.0000 8572.7333 1073.6581 942428.8637 8572.7333 1073.6581 PRESSURE: 202 8532.61 -108.264 223.739 -115.365 9810.9 73.9231 233.146 73.812 7387.18 GPRESSURE: 202 1070.68 -243.676 277.058 -238.963 2176.02 95.2199 347.868 267.9 -25.9091 ENERGY: 202 877.1790 9373.3621 14452.5669 67.2420 -161096.8685 -2319.4505 11.8680 0.0000 0.0000 -138634.1010 0.0000 -138634.1010 -138634.1010 0.0000 8576.8964 1073.5978 942428.8637 8576.8964 1073.5978 PRESSURE: 203 8541.34 -102.617 227.472 -109.737 9822.94 73.1207 236.91 72.9908 7376.43 GPRESSURE: 203 1069.49 -244.988 283.081 -236.442 2186.43 95.6647 349.482 275.223 -40.2906 ENERGY: 203 899.9625 9338.2906 14449.9539 67.1045 -161216.3107 -2316.9370 11.9279 0.0000 0.0000 -138766.0084 0.0000 -138766.0084 -138766.0084 0.0000 8580.2365 1071.8752 942428.8637 8580.2365 1071.8752 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 752341 TO 752.341 PRESSURE: 204 8447.33 -114.37 221.803 -121.534 9719.31 69.8615 231.291 69.685 7346.5 GPRESSURE: 204 955.738 -258.831 273.691 -245.668 2055.45 90.4887 339.677 271.804 -86.5056 ENERGY: 204 874.3267 9265.0541 14443.4707 67.5452 -161508.6127 -2391.9805 12.0710 0.0000 0.0000 -139238.1255 0.0000 -139238.1255 -139238.1255 0.0000 8504.3790 974.8944 942428.8637 8504.3790 974.8944 PRESSURE: 205 8346.61 -127.283 222.607 -134.492 9615.31 69.3104 232.145 69.0842 7306.03 GPRESSURE: 205 828.316 -274.944 265.967 -256.398 1919.99 85.7871 331.22 270.003 -145.969 ENERGY: 205 975.0129 9221.5498 14437.3300 68.0352 -161799.0871 -2461.8400 12.2166 0.0000 0.0000 -139546.7825 0.0000 -139546.7825 -139546.7825 0.0000 8422.6520 867.4464 942428.8637 8422.6520 867.4464 PRESSURE: 206 8239.02 -141.242 229.855 -148.492 9510.86 71.2526 239.443 70.9791 7254.89 GPRESSURE: 206 687.852 -291.654 261.02 -267.379 1780.64 80.9632 325.231 268.412 -219.414 ENERGY: 206 1202.5013 9207.4121 14431.4660 68.5776 -162087.6472 -2526.8886 12.3648 0.0000 0.0000 -139692.2140 0.0000 -139692.2140 -139692.2140 0.0000 8334.9233 749.6930 942428.8637 8334.9233 749.6930 PRESSURE: 207 8124.44 -156.232 243.361 -163.526 9405.87 75.5086 253.001 75.1871 7193.01 GPRESSURE: 207 535.413 -307.768 260.483 -277.72 1638.37 76.0788 323.421 266.389 -307.383 ENERGY: 207 1555.8634 9222.3222 14425.8218 69.1760 -162374.2054 -2587.4677 12.5156 0.0000 0.0000 -139675.9740 0.0000 -139675.9740 -139675.9740 0.0000 8241.1037 622.1347 942428.8637 8241.1037 622.1347 LINE MINIMIZER BRACKET: DX 0.000735859 0.000735859 DU -145.431 16.24 DUDX -311619 -100097 99153.2 PRESSURE: 208 8192.91 -147.264 234.605 -154.532 9467.9 72.7246 244.213 72.4301 7230.87 GPRESSURE: 208 626.852 -298.292 260.23 -271.723 1722.7 79.0268 323.944 267.594 -253.616 ENERGY: 208 1331.8712 9209.8626 14429.1277 68.8157 -162205.3385 -2552.2228 12.4263 0.0000 0.0000 -139705.4577 0.0000 -139705.4577 -139705.4577 0.0000 8297.2248 698.6466 942428.8637 8297.2248 698.6466 LINE MINIMIZER BRACKET: DX 0.000301463 0.000434396 DU -13.2437 29.4836 DUDX -100097 -16943.7 99153.2 PRESSURE: 209 8186.18 -148.147 235.379 -155.418 9461.71 72.9703 244.99 72.6734 7227.25 GPRESSURE: 209 617.895 -299.258 260.168 -272.342 1714.32 78.737 323.81 267.481 -258.756 ENERGY: 209 1352.2971 9210.6406 14428.7942 68.8509 -162222.1910 -2555.8157 12.4352 0.0000 0.0000 -139704.9887 0.0000 -139704.9887 -139704.9887 0.0000 8291.7131 691.1515 942428.8637 8291.7131 691.1515 LINE MINIMIZER BRACKET: DX 0.000301463 4.34396e-05 DU -13.2437 0.468926 DUDX -100097 -16943.7 -5109.46 PRESSURE: 210 8192.91 -147.264 234.604 -154.533 9467.9 72.7244 244.213 72.43 7230.87 GPRESSURE: 210 626.853 -298.291 260.23 -271.723 1722.7 79.0271 323.945 267.593 -253.615 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 1331.8693 9209.8615 14429.1277 68.8157 -162205.3383 -2552.2227 12.4263 0.0000 0.0000 -139705.4605 0.0000 -139705.4605 -139705.4605 0.0000 8297.2248 698.6471 942428.8637 8297.2248 698.6471 LINE MINIMIZER REDUCING GRADIENT FROM 3.29687e+06 TO 3296.87 PRESSURE: 211 8383.79 -115.111 201.324 -122.447 9625.05 88.5167 211.043 88.1666 7294.9 GPRESSURE: 211 815.804 -267.486 239.454 -242.302 1882.07 100.955 301.407 284.011 -197.286 ENERGY: 211 965.8732 9036.0949 14420.7322 66.5269 -162533.8224 -2603.7272 12.6017 0.0000 0.0000 -140635.7209 0.0000 -140635.7209 -140635.7209 0.0000 8434.5793 833.5300 942428.8637 8434.5793 833.5300 PRESSURE: 212 8543.93 -83.4081 169.845 -90.8104 9759.63 102.442 179.672 102.035 7339.59 GPRESSURE: 212 969.907 -238.231 217.867 -211.391 2017.71 120.008 277.881 297.576 -161.932 ENERGY: 212 1079.0338 8932.6256 14412.6594 64.7874 -162859.0826 -2644.6345 12.7866 0.0000 0.0000 -141001.8243 0.0000 -141001.8243 -141001.8243 0.0000 8547.7160 941.8964 942428.8637 8547.7160 941.8964 PRESSURE: 213 8674.35 -53.1888 140.248 -60.6577 9872.65 114.591 150.184 114.124 7365.65 GPRESSURE: 213 1089.8 -214.183 194.816 -180.01 2131.65 136.838 252.543 309.719 -147.008 ENERGY: 213 1671.0365 8897.0395 14404.8637 63.4557 -163181.0178 -2671.8920 12.9813 0.0000 0.0000 -140803.5332 0.0000 -140803.5332 -140803.5332 0.0000 8637.5517 1024.8141 942428.8637 8637.5517 1024.8141 LINE MINIMIZER BRACKET: DX 0.000368632 0.000368632 DU -366.103 198.291 DUDX -1.76248e+06 -231368 1.3004e+06 PRESSURE: 214 8565.44 -78.7451 165.258 -86.1575 9777.98 104.384 175.101 103.967 7344.69 GPRESSURE: 214 990.131 -234.29 214.473 -206.691 2036.19 122.656 274.147 299.581 -158.395 ENERGY: 214 1137.5666 8922.9684 14411.4686 64.5638 -162907.7080 -2649.6257 12.8153 0.0000 0.0000 -141007.9510 0.0000 -141007.9510 -141007.9510 0.0000 8562.7034 955.9758 942428.8637 8562.7034 955.9758 LINE MINIMIZER BRACKET: DX 5.54348e-05 0.000313197 DU -6.12664 204.418 DUDX -231368 -1444.01 1.3004e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.79916e+06 TO 2799.16 PRESSURE: 215 8452.77 -83.7085 176.185 -91.1759 9663.87 84.1311 186.098 83.6548 7287.41 GPRESSURE: 215 852.393 -247.488 231.975 -213.176 1902.16 105.267 290.339 291.867 -229.455 ENERGY: 215 918.9877 8825.6553 14404.3368 65.2444 -163256.1396 -2686.5648 12.9952 0.0000 0.0000 -141715.4850 0.0000 -141715.4850 -141715.4850 0.0000 8468.0173 841.6977 942428.8637 8468.0173 841.6977 PRESSURE: 216 8334.11 -93.4045 191.388 -100.927 9550.05 67.1416 201.371 66.6048 7221.25 GPRESSURE: 216 704.459 -275.126 252.191 -224.434 1773.37 90.304 308.7 291.894 -310.452 ENERGY: 216 875.0836 8759.9711 14397.4376 66.0305 -163601.6683 -2704.3926 13.1777 0.0000 0.0000 -142194.3605 0.0000 -142194.3605 -142194.3605 0.0000 8368.4698 722.4578 942428.8637 8368.4698 722.4578 PRESSURE: 217 8212.56 -110.245 210.071 -117.821 9439.43 54.9846 220.123 54.3875 7147.67 GPRESSURE: 217 548.913 -327.627 273.777 -243.428 1657.6 79.4789 328.228 305.048 -399.936 ENERGY: 217 1003.1589 8726.7344 14390.7800 66.9334 -163944.0663 -2695.0018 13.3627 0.0000 0.0000 -142438.0987 0.0000 -142438.0987 -142438.0987 0.0000 8266.5514 602.1910 942428.8637 8266.5514 602.1910 PRESSURE: 218 8093.41 -138.02 231.346 -145.651 9336.97 49.7986 241.468 49.141 7068.68 GPRESSURE: 218 390.13 -423.562 294.561 -274.761 1568.87 75.2857 347.942 338.696 -496.083 ENERGY: 218 1299.4611 8727.1302 14384.3683 67.9676 -164283.3155 -2644.9581 13.5503 0.0000 0.0000 -142435.7961 0.0000 -142435.7961 -142435.7961 0.0000 8166.3542 487.6405 942428.8637 8166.3542 487.6405 LINE MINIMIZER BRACKET: DX 0.000296605 0.000296605 DU -243.738 2.30265 DUDX -1.22372e+06 -417946 433010 PRESSURE: 219 8153.32 -122.199 220.238 -129.802 9387.7 51.4084 230.325 50.7813 7109.42 GPRESSURE: 219 471.027 -367.674 284.274 -256.889 1609.46 76.389 337.932 318.481 -446.429 ENERGY: 219 1127.8299 8722.6228 14387.6015 67.4236 -164110.9857 -2676.6375 13.4545 0.0000 0.0000 -142468.6909 0.0000 -142468.6909 -142468.6909 0.0000 8216.8119 544.6855 942428.8637 8216.8119 544.6855 LINE MINIMIZER BRACKET: DX 0.000145598 0.000151007 DU -30.5922 32.8948 DUDX -417946 -7615.27 433010 PRESSURE: 220 8147.25 -123.606 221.322 -131.212 9382.48 51.145 231.411 50.5148 7105.39 GPRESSURE: 220 462.14 -370.327 285.136 -256.447 1601.76 77.7136 339.303 321.037 -451.032 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 1143.0652 8722.6681 14387.2753 67.4763 -164128.2395 -2674.0883 13.4641 0.0000 0.0000 -142468.3788 0.0000 -142468.3788 -142468.3788 0.0000 8211.7044 537.6215 942428.8637 8211.7044 537.6215 LINE MINIMIZER BRACKET: DX 0.000145598 1.51007e-05 DU -30.5922 0.312115 DUDX -417946 -7615.27 35688.9 PRESSURE: 221 8152.5 -122.383 220.387 -129.988 9387.01 51.3785 230.474 50.751 7108.88 GPRESSURE: 221 469.148 -366.114 284.224 -255.072 1605.69 77.9027 338.436 319.565 -446.783 ENERGY: 221 1129.8557 8722.6236 14387.5575 67.4307 -164113.2852 -2676.2949 13.4558 0.0000 0.0000 -142468.6568 0.0000 -142468.6568 -142468.6568 0.0000 8216.1294 542.6856 942428.8637 8216.1294 542.6856 LINE MINIMIZER BRACKET: DX 0.000145598 2.03286e-06 DU -30.5922 0.0340748 DUDX -417946 -7615.27 -1794.68 PRESSURE: 222 8153.32 -122.198 220.239 -129.802 9387.7 51.4081 230.325 50.7811 7109.42 GPRESSURE: 222 470.237 -365.474 284.076 -254.861 1606.3 77.9234 338.296 319.331 -446.128 ENERGY: 222 1127.8297 8722.6227 14387.6015 67.4236 -164110.9902 -2676.6375 13.4545 0.0000 0.0000 -142468.6956 0.0000 -142468.6956 -142468.6956 0.0000 8216.8128 543.4696 942428.8637 8216.8128 543.4696 LINE MINIMIZER REDUCING GRADIENT FROM 2.66885e+06 TO 2668.85 PRESSURE: 223 8123.12 -93.9199 223.406 -101.605 9361.52 45.9238 233.594 45.2004 7131.44 GPRESSURE: 223 428.979 -285.01 284.351 -226.882 1515.67 76.9548 339.233 297.244 -431.681 ENERGY: 223 1018.2377 8620.8530 14375.7484 66.5240 -164599.8923 -2828.4627 13.7365 0.0000 0.0000 -143333.2554 0.0000 -143333.2554 -143333.2554 0.0000 8205.3609 504.3240 942428.8637 8205.3609 504.3240 PRESSURE: 224 8115.44 -82.9551 219.753 -90.7217 9355.29 50.3952 230.043 49.5745 7160.31 GPRESSURE: 224 406.991 -269.237 274.773 -218.582 1472.46 85.6224 330.073 306.032 -411.641 ENERGY: 224 954.1955 8537.9008 14364.2048 65.6971 -165081.8220 -2914.5696 14.0252 0.0000 0.0000 -144060.3682 0.0000 -144060.3682 -144060.3682 0.0000 8210.3440 489.2694 942428.8637 8210.3440 489.2694 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.2977e+06 TO 1297.7 PRESSURE: 225 8167.2 -72.2226 182.486 -80.0183 9363.81 55.1217 192.836 54.2748 7152.67 GPRESSURE: 225 447.241 -235.045 234.481 -198.539 1454.38 87.8413 291.577 280.993 -441.678 ENERGY: 225 807.9181 8490.0273 14361.4516 65.2964 -165197.9645 -2990.9998 14.0889 0.0000 0.0000 -144450.1820 0.0000 -144450.1820 -144450.1820 0.0000 8227.8944 486.6464 942428.8637 8227.8944 486.6464 PRESSURE: 226 8209.08 -66.3008 147.662 -74.125 9377.23 67.2783 158.072 66.405 7137.1 GPRESSURE: 226 472.72 -217.999 195.185 -185.094 1447.07 95.159 251.014 273.708 -479.611 ENERGY: 226 856.5718 8479.7420 14358.8593 64.9404 -165313.8294 -3041.4342 14.1593 0.0000 0.0000 -144580.9907 0.0000 -144580.9907 -144580.9907 0.0000 8241.1364 480.0592 942428.8637 8241.1364 480.0592 PRESSURE: 227 8238.32 -63.1617 116.859 -71.015 9392.74 84.7999 127.328 83.9005 7111.37 GPRESSURE: 227 480.427 -210.308 158.645 -174.608 1444.55 106.504 211.38 276.449 -528.588 ENERGY: 227 1101.0659 8506.6896 14356.3778 64.6271 -165429.4763 -3074.4513 14.2366 0.0000 0.0000 -144460.9305 0.0000 -144460.9305 -144460.9305 0.0000 8247.4768 465.4634 942428.8637 8247.4768 465.4634 LINE MINIMIZER BRACKET: DX 0.000393376 0.000393376 DU -130.809 120.06 DUDX -656336 -11914.4 610656 PRESSURE: 228 8212.59 -65.8882 144.359 -73.7149 9378.71 68.8151 154.776 67.9394 7135.01 GPRESSURE: 228 474.331 -216.881 191.384 -183.961 1446.66 96.1431 246.977 273.605 -483.973 ENERGY: 228 872.1871 8480.6649 14358.6067 64.9072 -165325.4604 -3045.4386 14.1668 0.0000 0.0000 -144580.3662 0.0000 -144580.3662 -144580.3662 0.0000 8242.1020 479.0072 942428.8637 8242.1020 479.0072 LINE MINIMIZER BRACKET: DX 0.000393376 3.93376e-05 DU -130.809 0.624526 DUDX -656336 -11914.4 51063.5 PRESSURE: 229 8209.83 -66.2173 146.938 -74.0423 9377.53 67.5994 157.349 66.7254 7136.66 GPRESSURE: 229 473.087 -217.742 194.376 -184.858 1446.97 95.3778 250.157 273.659 -480.537 ENERGY: 229 859.7394 8479.8286 14358.8049 64.9332 -165316.3903 -3042.3164 14.1609 0.0000 0.0000 -144581.2396 0.0000 -144581.2396 -144581.2396 0.0000 8241.3404 479.8414 942428.8637 8241.3404 479.8414 LINE MINIMIZER BRACKET: DX 8.43243e-06 3.09051e-05 DU -0.24886 0.873386 DUDX -11914.4 1438.46 51063.5 PRESSURE: 230 8209.76 -66.2242 147.007 -74.0491 9377.5 67.5713 157.419 66.6974 7136.71 GPRESSURE: 230 473.057 -217.764 194.458 -184.879 1446.99 95.3616 250.243 273.664 -480.442 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 859.4167 8479.8090 14358.8104 64.9340 -165316.1131 -3042.2259 14.1608 0.0000 0.0000 -144581.2082 0.0000 -144581.2082 -144581.2082 0.0000 8241.3233 479.8683 942428.8637 8241.3233 479.8683 LINE MINIMIZER BRACKET: DX 8.43243e-07 3.09051e-05 DU -0.0314532 0.873386 DUDX 82.5517 1438.46 51063.5 PRESSURE: 231 8209.83 -66.2172 146.938 -74.0423 9377.53 67.5993 157.349 66.7254 7136.66 GPRESSURE: 231 473.087 -217.742 194.376 -184.858 1446.97 95.3777 250.157 273.659 -480.537 ENERGY: 231 859.7394 8479.8286 14358.8049 64.9332 -165316.3903 -3042.3164 14.1609 0.0000 0.0000 -144581.2396 0.0000 -144581.2396 -144581.2396 0.0000 8241.3404 479.8414 942428.8637 8241.3404 479.8414 LINE MINIMIZER REDUCING GRADIENT FROM 1.0731e+06 TO 1073.1 PRESSURE: 232 8140.26 -79.8957 160.437 -87.7511 9306.22 64.8022 170.884 63.8783 7123.09 GPRESSURE: 232 377.841 -220.674 207.457 -194.791 1347.24 88.8509 263.868 257.409 -516.976 ENERGY: 232 824.2465 8444.0774 14353.7322 65.3206 -165534.6582 -3104.5674 14.2749 0.0000 0.0000 -144937.5740 0.0000 -144937.5740 -144937.5740 0.0000 8189.8539 402.7004 942428.8637 8189.8539 402.7004 PRESSURE: 233 8065.32 -94.2364 174.861 -102.124 9236.19 64.2615 185.342 63.2858 7107.01 GPRESSURE: 233 276.712 -227.03 220.834 -205.601 1251.28 85.2353 277.091 246.364 -553.735 ENERGY: 233 874.7816 8426.2521 14348.7428 65.7564 -165751.9155 -3155.7131 14.3921 0.0000 0.0000 -145177.7036 0.0000 -145177.7036 -145177.7036 0.0000 8136.1749 324.7516 942428.8637 8136.1749 324.7516 PRESSURE: 234 7984.4 -108.756 190.346 -116.676 9166.8 65.4289 200.863 64.4035 7087.57 GPRESSURE: 234 169.035 -235.001 234.982 -216.478 1158.08 84.0574 290.442 238.087 -592.753 ENERGY: 234 1011.4803 8426.4152 14343.8329 66.2437 -165968.2461 -3198.0628 14.5126 0.0000 0.0000 -145303.8243 0.0000 -145303.8243 -145303.8243 0.0000 8079.5904 244.7865 942428.8637 8079.5904 244.7865 PRESSURE: 235 7897.16 -123.116 206.881 -131.068 9097.91 67.8434 217.432 66.766 7064.25 GPRESSURE: 235 54.5463 -243.31 250.174 -226.808 1067.58 84.9982 304.19 230.63 -635.254 ENERGY: 235 1234.2462 8444.5861 14338.9959 66.7859 -166183.5805 -3232.7039 14.6364 0.0000 0.0000 -145317.0339 0.0000 -145317.0339 -145317.0339 0.0000 8019.7727 162.2908 942428.8637 8019.7727 162.2908 PRESSURE: 236 7803.4 -137.047 224.394 -145.03 9029.69 71.0861 234.978 69.9599 7036.98 GPRESSURE: 236 -66.8054 -250.945 266.603 -236.022 980.507 87.8625 318.395 222.075 -681.929 ENERGY: 236 1542.7288 8480.7612 14334.2214 67.3871 -166397.8145 -3259.8205 14.7634 0.0000 0.0000 -145217.7731 0.0000 -145217.7731 -145217.7731 0.0000 7956.6887 77.2574 942428.8637 7956.6887 77.2574 LINE MINIMIZER BRACKET: DX 0.000387092 0.000387092 DU -13.2096 99.2608 DUDX -183733 104342 391266 PRESSURE: 237 7930.79 -117.748 200.527 -125.687 9123.8 66.817 211.065 65.7601 7073.5 GPRESSURE: 237 98.5083 -240.223 244.298 -223.023 1101.31 84.4144 298.952 233.486 -618.769 ENERGY: 237 1140.2197 8435.6163 14340.8096 66.5749 -166102.5123 -3220.5441 14.5894 0.0000 0.0000 -145325.2465 0.0000 -145325.2465 -145325.2465 0.0000 8042.6955 193.6819 942428.8637 8042.6955 193.6819 LINE MINIMIZER BRACKET: DX 0.000241245 0.000145847 DU -21.4222 8.21267 DUDX -183733 -4054.34 104342 PRESSURE: 238 7927.46 -118.284 201.162 -126.224 9121.2 66.9148 211.7 65.8548 7072.6 GPRESSURE: 238 94.153 -240.533 244.883 -223.404 1097.91 84.463 299.477 233.205 -620.391 ENERGY: 238 1149.0735 8436.3966 14340.6277 66.5957 -166110.6204 -3221.8138 14.5941 0.0000 0.0000 -145325.1466 0.0000 -145325.1466 -145325.1466 0.0000 8040.4209 190.5560 942428.8637 8040.4209 190.5560 LINE MINIMIZER BRACKET: DX 0.000241245 1.45847e-05 DU -21.4222 0.0999588 DUDX -183733 -4054.34 6788.55 PRESSURE: 239 7930.17 -117.849 200.644 -125.788 9123.31 66.8378 211.181 65.7801 7073.33 GPRESSURE: 239 97.7002 -240.282 244.403 -223.095 1100.67 84.4252 299.048 233.436 -619.073 ENERGY: 239 1141.8559 8435.7593 14340.7758 66.5788 -166104.0244 -3220.7831 14.5902 0.0000 0.0000 -145325.2475 0.0000 -145325.2475 -145325.2475 0.0000 8042.2716 193.0991 942428.8637 8042.2716 193.0991 LINE MINIMIZER BRACKET: DX 2.71045e-06 1.18742e-05 DU -0.000944602 0.100903 DUDX -4054.34 -2038.82 6788.55 LINE MINIMIZER REDUCING GRADIENT FROM 2.28346e+06 TO 2283.46 PRESSURE: 240 7966.08 -108.117 187.82 -116.105 9146.19 63.6436 198.432 62.5191 7093.08 GPRESSURE: 240 125.763 -218.557 239.339 -206.871 1115.35 86.5806 292.856 216.644 -609.632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 1.1901, 0.00400195/step Wall: 1.1901, 0.00400195/step, 0.00195651 hours remaining, 248.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 995.2184 8359.7383 14334.1609 65.8588 -166375.0857 -3255.2942 14.7465 0.0000 0.0000 -145860.6571 0.0000 -145860.6571 -145860.6571 0.0000 8068.4528 210.4952 942428.8637 8068.4528 210.4952 PRESSURE: 241 7999.64 -98.1439 176.292 -106.182 9170 60.1726 186.979 58.9806 7112.42 GPRESSURE: 241 151.089 -196.985 233.448 -193.649 1130.58 88.7777 284.103 198.362 -600.527 ENERGY: 241 891.6463 8301.9862 14327.5984 65.1890 -166644.2925 -3283.5301 14.9044 0.0000 0.0000 -146326.4983 0.0000 -146326.4983 -146326.4983 0.0000 8094.0197 227.0475 942428.8637 8094.0197 227.0475 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 967266 TO 967.266 PRESSURE: 242 8023.73 -79.8362 158.563 -87.9019 9174.96 47.6977 169.307 46.473 7087.33 GPRESSURE: 242 179.318 -177.195 219.572 -177.359 1128.48 81.4229 271.432 191.595 -625.573 ENERGY: 242 767.8510 8238.7453 14324.8707 64.9458 -166765.8433 -3300.0400 14.9726 0.0000 0.0000 -146654.4980 0.0000 -146654.4980 -146654.4980 0.0000 8095.3390 227.4087 942428.8637 8095.3390 227.4087 PRESSURE: 243 8035.82 -61.1999 147.602 -69.2936 9181.02 37.1432 158.402 35.8879 7050.12 GPRESSURE: 243 187.687 -157.311 208.559 -159.902 1125.03 76.4287 261.119 184.688 -668.873 ENERGY: 243 798.4372 8207.7717 14322.1862 64.7236 -166887.0848 -3311.4947 15.0458 0.0000 0.0000 -146790.4149 0.0000 -146790.4149 -146790.4149 0.0000 8088.9872 214.6161 942428.8637 8088.9872 214.6161 PRESSURE: 244 8036.13 -42.6146 143.531 -50.7373 9188.11 28.7247 154.388 27.4377 7000.98 GPRESSURE: 244 176 -138.793 199.986 -142.193 1119.79 73.9901 252.989 178.94 -729.426 ENERGY: 244 980.3796 8209.0880 14319.5268 64.5225 -167008.0474 -3317.7977 15.1241 0.0000 0.0000 -146737.2042 0.0000 -146737.2042 -146737.2042 0.0000 8075.0726 188.7884 942428.8637 8075.0726 188.7884 LINE MINIMIZER BRACKET: DX 0.000439045 0.000439045 DU -135.917 53.2108 DUDX -529301 -95161.2 324369 PRESSURE: 245 8036.9 -57.0753 146.118 -65.176 9182.5 35.1058 156.93 33.8428 7040.32 GPRESSURE: 245 186.851 -153.105 206.48 -155.983 1124.07 75.648 259.16 183.348 -680.728 ENERGY: 245 825.5336 8205.2123 14321.5992 64.6776 -166913.7235 -3313.3301 15.0626 0.0000 0.0000 -146794.9684 0.0000 -146794.9684 -146794.9684 0.0000 8086.5726 210.0635 942428.8637 8086.5726 210.0635 LINE MINIMIZER BRACKET: DX 9.6553e-05 0.000342492 DU -4.55347 57.7642 DUDX -95161.2 -1647.33 324369 PRESSURE: 246 8037.14 -55.6272 145.664 -63.7292 9183.03 34.4102 156.481 33.1451 7036.7 GPRESSURE: 246 186.32 -151.621 205.761 -154.602 1123.69 75.4123 258.477 182.866 -685.148 ENERGY: 246 836.9210 8204.7035 14321.3914 64.6615 -166923.1723 -3313.9220 15.0686 0.0000 0.0000 -146794.3484 0.0000 -146794.3484 -146794.3484 0.0000 8085.6249 208.2874 942428.8637 8085.6249 208.2874 LINE MINIMIZER BRACKET: DX 9.6553e-05 3.42492e-05 DU -4.55347 0.620019 DUDX -95161.2 -1647.33 31485.2 PRESSURE: 247 8036.94 -56.931 146.068 -65.0316 9182.56 35.0355 156.881 33.7724 7039.96 GPRESSURE: 247 186.815 -152.957 206.406 -155.844 1124.04 75.6229 259.087 183.302 -681.167 ENERGY: 247 826.6305 8205.1521 14321.5784 64.6760 -166914.6205 -3313.3886 15.0632 0.0000 0.0000 -146794.9089 0.0000 -146794.9089 -146794.9089 0.0000 8086.4859 209.8959 942428.8637 8086.4859 209.8959 LINE MINIMIZER BRACKET: DX 9.6553e-05 3.42492e-06 DU -4.55347 0.0595018 DUDX -95161.2 -1647.33 1668.38 PRESSURE: 248 8036.9 -57.0594 146.112 -65.1603 9182.5 35.1001 156.924 33.837 7040.28 GPRESSURE: 248 186.851 -153.09 206.472 -155.967 1124.06 75.6467 259.153 183.347 -680.774 ENERGY: 248 825.6423 8205.2058 14321.5971 64.6774 -166913.8309 -3313.3324 15.0626 0.0000 0.0000 -146794.9780 0.0000 -146794.9780 -146794.9780 0.0000 8086.5633 210.0464 942428.8637 8086.5633 210.0464 LINE MINIMIZER BRACKET: DX 3.42492e-07 3.08242e-06 DU -0.00963735 0.0691391 DUDX -1647.33 -1317.91 1668.38 PRESSURE: 249 8036.9 -57.0509 146.108 -65.1518 9182.51 35.0945 156.921 33.832 7040.25 GPRESSURE: 249 186.846 -153.081 206.467 -155.96 1124.06 75.6454 259.148 183.343 -680.817 ENERGY: 249 825.7408 8205.2003 14321.5952 64.6773 -166913.9207 -3313.3436 15.0627 0.0000 0.0000 -146794.9879 0.0000 -146794.9879 -146794.9879 0.0000 8086.5528 210.0285 942428.8637 8086.5528 210.0285 LINE MINIMIZER BRACKET: DX 3.08242e-07 2.77418e-06 DU -0.00989972 0.0790388 DUDX -1317.91 -1019.42 1668.38 PRESSURE: 250 8036.9 -57.0386 146.104 -65.1388 9182.51 35.0866 156.917 33.825 7040.22 GPRESSURE: 250 186.841 -153.068 206.459 -155.947 1124.05 75.6415 259.141 183.339 -680.854 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 825.8295 8205.1954 14321.5935 64.6772 -166914.0034 -3313.3501 15.0627 0.0000 0.0000 -146794.9951 0.0000 -146794.9951 -146794.9951 0.0000 8086.5438 210.0129 942428.8637 8086.5438 210.0129 LINE MINIMIZER BRACKET: DX 2.77418e-07 2.49676e-06 DU -0.00721586 0.0862547 DUDX -1019.42 -750.524 1668.38 LINE MINIMIZER REDUCING GRADIENT FROM 990589 TO 990.589 PRESSURE: 251 7961.41 -60.9662 180.785 -69.1093 9121.58 25.5404 191.643 24.1955 7024.45 GPRESSURE: 251 93.1201 -160.457 241.207 -161.529 1042.71 67.8501 296.94 185.129 -710.361 ENERGY: 251 821.8710 8129.7045 14314.1575 64.6410 -167218.0267 -3363.3051 15.2280 0.0000 0.0000 -147235.7296 0.0000 -147235.7296 -147235.7296 0.0000 8035.8113 141.8241 942428.8637 8035.8113 141.8241 PRESSURE: 252 7875.9 -64.2642 214.966 -72.4503 9061.32 17.6265 225.869 16.1972 7002.73 GPRESSURE: 252 -12.8373 -169.382 273.97 -165.516 965.073 61.5995 331.285 187.05 -746.901 ENERGY: 252 952.4940 8088.2195 14306.9188 64.6260 -167520.3030 -3400.7781 15.4019 0.0000 0.0000 -147493.4208 0.0000 -147493.4208 -147493.4208 0.0000 7979.9862 68.4451 942428.8637 7979.9862 68.4451 PRESSURE: 253 7781.57 -67.8696 247.994 -76.0989 9001.77 12.1839 258.941 10.6705 6975.09 GPRESSURE: 253 -129.915 -183.882 304.276 -169.916 891.634 57.4161 361.827 192.578 -790.365 ENERGY: 253 1216.9061 8080.7413 14299.9144 64.6316 -167820.6164 -3424.5140 15.5843 0.0000 0.0000 -147567.3526 0.0000 -147567.3526 -147567.3526 0.0000 7919.4804 -9.5485 942428.8637 7919.4804 -9.5485 PRESSURE: 254 7680.68 -73.5077 278.797 -81.7792 8944.04 10.2888 289.788 8.69113 6942.11 GPRESSURE: 254 -255.566 -211.293 331.776 -177.515 825.942 56.0074 387.679 206.296 -840.459 ENERGY: 254 1613.6658 8107.1051 14293.1941 64.6572 -168118.9781 -3430.1630 15.7753 0.0000 0.0000 -147454.7435 0.0000 -147454.7435 -147454.7435 0.0000 7855.6093 -90.0277 942428.8637 7855.6093 -90.0277 LINE MINIMIZER BRACKET: DX 0.000537569 0.000537569 DU -73.9318 112.609 DUDX -310434 30753.3 378441 PRESSURE: 255 7791.32 -67.4419 244.782 -75.6663 9007.68 12.5832 255.725 11.0777 6978.11 GPRESSURE: 255 -117.732 -181.938 301.418 -169.367 898.724 57.7399 359.019 191.75 -785.662 ENERGY: 255 1184.3201 8079.9516 14300.5995 64.6301 -167790.6098 -3422.9111 15.5657 0.0000 0.0000 -147568.4539 0.0000 -147568.4539 -147568.4539 0.0000 7925.7022 -1.5566 942428.8637 7925.7022 -1.5566 LINE MINIMIZER BRACKET: DX 0.000483812 5.37569e-05 DU -75.0331 1.1013 DUDX -310434 -3733.51 30753.3 PRESSURE: 256 7790.34 -67.4808 245.1 -75.7055 9007.08 12.5437 256.042 11.037 6977.81 GPRESSURE: 256 -118.941 -182.118 301.703 -169.418 898.006 57.711 359.301 191.831 -786.127 ENERGY: 256 1187.5033 8080.0137 14300.5305 64.6302 -167793.6052 -3423.0829 15.5676 0.0000 0.0000 -147568.4428 0.0000 -147568.4428 -147568.4428 0.0000 7925.0775 -2.3541 942428.8637 7925.0775 -2.3541 LINE MINIMIZER BRACKET: DX 0.000483812 5.37569e-06 DU -75.0331 0.0111494 DUDX -310434 -3733.51 -305.487 PRESSURE: 257 7791.32 -67.442 244.782 -75.6662 9007.68 12.5833 255.725 11.0778 6978.11 GPRESSURE: 257 -117.733 -181.938 301.418 -169.367 898.724 57.74 359.019 191.75 -785.662 ENERGY: 257 1184.3200 8079.9516 14300.5995 64.6301 -167790.6099 -3422.9111 15.5657 0.0000 0.0000 -147568.4540 0.0000 -147568.4540 -147568.4540 0.0000 7925.7020 -1.5568 942428.8637 7925.7020 -1.5568 LINE MINIMIZER REDUCING GRADIENT FROM 2.65814e+06 TO 2658.14 PRESSURE: 258 7856.8 -66.6192 192.226 -74.9194 9011.22 21.8485 203.295 20.23 6980.7 GPRESSURE: 258 -61.2093 -206.598 262.061 -169.315 904.52 62.3412 312.233 209.679 -797.803 ENERGY: 258 903.7125 7938.5060 14291.4374 63.9053 -168182.3589 -3455.4213 15.7940 0.0000 0.0000 -148424.4250 0.0000 -148424.4250 -148424.4250 0.0000 7949.5729 15.1692 942428.8637 7949.5729 15.1692 PRESSURE: 259 7912.57 -68.2766 141.179 -76.6533 9016.21 34.0395 152.376 32.3084 6974.54 GPRESSURE: 259 -14.825 -246.934 216.975 -175.41 912.817 73.2131 259.622 236.116 -821.034 ENERGY: 259 794.0163 7843.4040 14282.4024 63.2468 -168570.3309 -3470.7391 16.0302 0.0000 0.0000 -149041.9702 0.0000 -149041.9702 -149041.9702 0.0000 7967.7762 25.6526 942428.8637 7967.7762 25.6526 PRESSURE: 260 7957.28 -72.7191 92.7512 -81.1714 9022.43 48.631 104.075 46.7874 6958.66 GPRESSURE: 260 22.1337 -294.941 165.228 -185.38 922.788 91.007 201.101 266.582 -858.183 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 856.2633 7792.4302 14273.6081 62.6491 -168954.2510 -3471.5571 16.2744 0.0000 0.0000 -149424.5830 0.0000 -149424.5830 -149424.5830 0.0000 7979.4583 28.9130 942428.8637 7979.4583 28.9130 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.44971e+06 TO 1449.71 PRESSURE: 261 7855.5 -71.443 134.611 -79.9012 8943.02 32.5596 145.93 30.6954 6951.52 GPRESSURE: 261 -103.038 -244.135 206.141 -176.04 798.871 73.3921 249.846 230.448 -870.004 ENERGY: 261 734.5780 7775.7547 14271.6660 63.4548 -169029.3214 -3537.4106 16.3108 0.0000 0.0000 -149704.9678 0.0000 -149704.9678 -149704.9678 0.0000 7916.6788 -58.0568 942428.8637 7916.6788 -58.0568 PRESSURE: 262 7749.22 -74.7665 168.752 -83.23 8862.16 20.7504 180.067 18.8651 6938.81 GPRESSURE: 262 -229.233 -218.808 237.517 -174.447 684.37 60.6548 286.464 206.258 -889.129 ENERGY: 262 790.8561 7789.7016 14269.7513 64.3830 -169104.2025 -3579.9251 16.3508 0.0000 0.0000 -149753.0849 0.0000 -149753.0849 -149753.0849 0.0000 7850.0641 -144.6638 942428.8637 7850.0641 -144.6638 PRESSURE: 263 7633.91 -79.2853 196.442 -87.7543 8776.96 11.8372 207.753 9.92939 6919.2 GPRESSURE: 263 -362.957 -205.863 261.541 -175.705 571.203 51.058 314.33 188.894 -916.055 ENERGY: 263 1026.4104 7834.4960 14267.8867 65.4522 -169178.9705 -3608.7427 16.3945 0.0000 0.0000 -149577.0733 0.0000 -149577.0733 -149577.0733 0.0000 7776.6907 -235.9365 942428.8637 7776.6907 -235.9365 LINE MINIMIZER BRACKET: DX 0.000276527 0.000276527 DU -48.1171 176.012 DUDX -584820 236890 1.0365e+06 PRESSURE: 264 7780.7 -73.6069 159.599 -82.0682 8885.87 23.8291 170.915 21.9488 6943.15 GPRESSURE: 264 -192.194 -224.608 229.262 -174.518 717.111 63.9648 276.884 212.432 -882.823 ENERGY: 264 756.2959 7782.4901 14270.2998 64.1019 -169082.6195 -3569.2570 16.3389 0.0000 0.0000 -149762.3499 0.0000 -149762.3499 -149762.3499 0.0000 7869.9079 -119.3021 942428.8637 7869.9079 -119.3021 LINE MINIMIZER BRACKET: DX 0.000196815 7.97119e-05 DU -57.3822 9.26507 DUDX -584820 2532.09 236890 PRESSURE: 265 7788.35 -73.336 157.244 -81.7972 8891.67 24.626 168.562 22.7465 6944.13 GPRESSURE: 265 -183.153 -226.184 227.119 -174.571 725.2 64.8228 274.394 214.04 -881.368 ENERGY: 265 750.0520 7781.1133 14270.4356 64.0342 -169077.3043 -3566.4548 16.3360 0.0000 0.0000 -149761.7881 0.0000 -149761.7881 -149761.7881 0.0000 7874.7175 -113.1067 942428.8637 7874.7175 -113.1067 LINE MINIMIZER BRACKET: DX 1.96815e-05 7.97119e-05 DU -0.561816 9.26507 DUDX -55569.4 2532.09 236890 PRESSURE: 266 7781.47 -73.581 159.361 -82.0417 8886.45 23.9095 170.678 22.0296 6943.26 GPRESSURE: 266 -191.28 -224.764 229.045 -174.523 717.918 64.0504 276.634 212.591 -882.669 ENERGY: 266 755.6307 7782.3453 14270.3133 64.0951 -169082.0684 -3568.9749 16.3386 0.0000 0.0000 -149762.3203 0.0000 -149762.3203 -149762.3203 0.0000 7870.3942 -118.6771 942428.8637 7870.3942 -118.6771 LINE MINIMIZER BRACKET: DX 1.96815e-06 7.97119e-05 DU -0.0296497 9.26507 DUDX -3272.98 2532.09 236890 PRESSURE: 267 7780.78 -73.6045 159.576 -82.0664 8885.93 23.8359 170.892 21.9561 6943.16 GPRESSURE: 267 -192.105 -224.625 229.24 -174.519 717.195 63.9718 276.86 212.448 -882.806 ENERGY: 267 756.2290 7782.4755 14270.3011 64.1012 -169082.5526 -3569.2295 16.3389 0.0000 0.0000 -149762.3365 0.0000 -149762.3365 -149762.3365 0.0000 7869.9571 -119.2389 942428.8637 7869.9571 -119.2389 LINE MINIMIZER BRACKET: DX 1.96815e-07 7.97119e-05 DU -0.0134627 9.26507 DUDX 1950.66 2532.09 236890 PRESSURE: 268 7780.7 -73.6071 159.599 -82.0685 8885.87 23.8294 170.915 21.9488 6943.15 GPRESSURE: 268 -192.195 -224.609 229.261 -174.519 717.111 63.9651 276.884 212.432 -882.823 ENERGY: 268 756.2959 7782.4900 14270.2998 64.1019 -169082.6196 -3569.2565 16.3389 0.0000 0.0000 -149762.3496 0.0000 -149762.3496 -149762.3496 0.0000 7869.9076 -119.3023 942428.8637 7869.9076 -119.3023 LINE MINIMIZER REDUCING GRADIENT FROM 606464 TO 606.464 PRESSURE: 269 7807.62 -61.372 159.478 -69.8664 8907.19 22.3549 170.845 20.4109 6972.47 GPRESSURE: 269 -193.55 -189.766 227.106 -158.023 699.201 62.1363 277.638 197.245 -867.371 ENERGY: 269 722.1971 7757.3514 14265.3387 63.7114 -169264.7691 -3617.9008 16.4472 0.0000 0.0000 -150057.6241 0.0000 -150057.6241 -150057.6241 0.0000 7895.7627 -120.5733 942428.8637 7895.7627 -120.5733 PRESSURE: 270 7837.89 -53.0141 157.707 -61.5405 8929.84 21.9929 169.125 19.9877 7002.2 GPRESSURE: 270 -189.873 -169.418 222.6 -147.962 687.754 61.3066 274.788 186.629 -851.947 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 713.2721 7751.1773 14260.3439 63.3366 -169446.1605 -3654.3300 16.5563 0.0000 0.0000 -150295.8042 0.0000 -150295.8042 -150295.8042 0.0000 7923.3125 -118.0218 942428.8637 7923.3125 -118.0218 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 396582 TO 396.582 PRESSURE: 271 7767.74 -51.3227 123.709 -59.8956 8849.66 16.1511 135.213 14.0671 6906.01 GPRESSURE: 271 -266.997 -171.918 194.489 -143.871 603.247 59.1622 240.612 184.971 -961.523 ENERGY: 271 718.4201 7699.1015 14256.1290 63.9699 -169678.9916 -3664.0342 16.6903 0.0000 0.0000 -150588.7151 0.0000 -150588.7151 -150588.7151 0.0000 7841.1339 -208.4244 942428.8637 7841.1339 -208.4244 PRESSURE: 272 7688.62 -48.6123 86.9362 -57.2314 8766.19 10.8086 98.5262 8.64469 6802.52 GPRESSURE: 272 -355.58 -174.597 162.096 -138.23 514.474 57.7566 201.457 183.833 -1079.42 ENERGY: 272 851.1689 7677.4253 14252.0073 64.6571 -169910.9026 -3668.6240 16.8299 0.0000 0.0000 -150717.4381 0.0000 -150717.4381 -150717.4381 0.0000 7752.4410 -306.8410 942428.8637 7752.4410 -306.8410 PRESSURE: 273 7601.07 -45.5331 47.8178 -54.1989 8680.12 5.55538 59.4929 3.31232 6692.3 GPRESSURE: 273 -455.601 -178.659 125.802 -131.132 422.651 56.7913 157.307 182.809 -1205.02 ENERGY: 273 1108.6664 7685.5730 14247.9625 65.4031 -170141.8608 -3666.3534 16.9754 0.0000 0.0000 -150683.6339 0.0000 -150683.6339 -150683.6339 0.0000 7657.8266 -412.6565 942428.8637 7657.8266 -412.6565 LINE MINIMIZER BRACKET: DX 0.000946873 0.000946873 DU -128.723 33.8043 DUDX -222566 -49987.3 120614 PRESSURE: 274 7663.95 -47.7212 75.7452 -56.3537 8741.32 9.29223 87.3595 7.10565 6771.04 GPRESSURE: 274 -383.548 -175.589 151.89 -136.319 487.956 57.4447 189.105 183.555 -1115.27 ENERGY: 274 913.5040 7676.7318 14250.8200 64.8684 -169978.3178 -3668.7457 16.8718 0.0000 0.0000 -150724.2675 0.0000 -150724.2675 -150724.2675 0.0000 7725.4360 -336.9551 942428.8637 7725.4360 -336.9551 LINE MINIMIZER BRACKET: DX 0.000276185 0.000670688 DU -6.82935 40.6336 DUDX -49987.3 -47.8958 120614 LINE MINIMIZER REDUCING GRADIENT FROM 1.90446e+06 TO 1904.46 PRESSURE: 275 7724.47 -52.5485 108.43 -61.1978 8799.6 19.8059 120.054 17.5707 6855.41 GPRESSURE: 275 -323.667 -179.503 184.827 -143.488 543.047 67.6489 225.258 195.01 -1032.65 ENERGY: 275 756.9870 7623.1187 14246.5163 63.7089 -170104.5672 -3690.9513 16.9443 0.0000 0.0000 -151088.2433 0.0000 -151088.2433 -151088.2433 0.0000 7793.1605 -271.0905 942428.8637 7793.1605 -271.0905 PRESSURE: 276 7775.04 -55.9701 137.941 -64.6351 8853.79 30.5255 149.573 28.2442 6934.96 GPRESSURE: 276 -274.367 -182.68 214.416 -148.232 594.761 78.3053 257.441 206.432 -954.931 ENERGY: 276 722.4942 7587.2442 14242.2836 62.6586 -170230.4571 -3709.5813 17.0219 0.0000 0.0000 -151308.3358 0.0000 -151308.3358 -151308.3358 0.0000 7854.5973 -211.5122 942428.8637 7854.5973 -211.5122 PRESSURE: 277 7815.51 -57.6459 163.891 -66.3266 8903.51 41.7795 175.532 39.451 7009.34 GPRESSURE: 277 -235.552 -184.65 240.322 -150.626 642.504 89.6435 285.54 218.298 -882.424 ENERGY: 277 811.9433 7569.1141 14238.1296 61.7044 -170356.0114 -3725.4263 17.1047 0.0000 0.0000 -151383.4417 0.0000 -151383.4417 -151383.4417 0.0000 7909.4561 -158.4908 942428.8637 7909.4561 -158.4908 PRESSURE: 278 7845.79 -57.3953 185.966 -66.0916 8948.56 53.7612 197.617 51.3856 7078.33 GPRESSURE: 278 -207.153 -185.175 262.252 -150.717 685.93 101.803 309.406 230.889 -815.333 ENERGY: 278 1026.8556 7568.5637 14234.0616 60.8353 -170481.1930 -3738.9201 17.1925 0.0000 0.0000 -151312.6043 0.0000 -151312.6043 -151312.6043 0.0000 7957.5608 -112.1850 942428.8637 7957.5608 -112.1850 LINE MINIMIZER BRACKET: DX 0.000228654 0.000228654 DU -75.1059 70.8374 DUDX -646313 -9854.26 629907 PRESSURE: 279 7819 -57.7116 166.278 -66.3945 8908.23 42.9398 177.92 40.6061 7016.49 GPRESSURE: 279 -232.249 -184.773 242.7 -150.742 647.043 90.8178 288.121 219.518 -875.466 ENERGY: 279 827.7676 7568.2722 14237.7188 61.6139 -170368.5479 -3726.8796 17.1132 0.0000 0.0000 -151382.9418 0.0000 -151382.9418 -151382.9418 0.0000 7914.5721 -153.5571 942428.8637 7914.5721 -153.5571 LINE MINIMIZER BRACKET: DX 0.000228654 2.28654e-05 DU -75.1059 0.499859 DUDX -646313 -9854.26 53999.7 PRESSURE: 280 7816.06 -57.6581 164.265 -66.3394 8904.24 41.955 175.907 39.6263 7010.45 GPRESSURE: 280 -235.409 -184.209 240.651 -150.46 643.086 88.9646 286.425 217.453 -880.629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.35016, 0.0040016/step Wall: 1.35016, 0.0040016/step, 0.00191188 hours remaining, 248.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 814.3193 7568.9724 14238.0657 61.6903 -170357.9685 -3725.6614 17.1060 0.0000 0.0000 -151383.4762 0.0000 -151383.4762 -151383.4762 0.0000 7910.2508 -157.6505 942428.8637 7910.2508 -157.6505 LINE MINIMIZER BRACKET: DX 3.55227e-06 1.93131e-05 DU -0.0344803 0.534339 DUDX -9854.26 63.0703 53999.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.06503e+06 TO 1065.03 PRESSURE: 281 7686.49 -58.2406 141.589 -67.0054 8740.54 4.99604 153.369 2.49661 6904.85 GPRESSURE: 281 -415.08 -181.71 217.622 -148.865 431.417 52.5738 264.885 175.85 -1016.77 ENERGY: 281 706.7050 7503.1805 14228.7875 63.1772 -170827.4477 -3767.3868 17.3801 0.0000 0.0000 -152075.6041 0.0000 -152075.6041 -152075.6041 0.0000 7777.2908 -333.4765 942428.8637 7777.2908 -333.4765 PRESSURE: 282 7535.27 -59.6973 121.335 -68.5466 8564.41 -33.5561 133.253 -36.2245 6783.65 GPRESSURE: 282 -621.028 -179.867 194.308 -147.597 203.491 14.7673 243.165 132.383 -1169.64 ENERGY: 282 908.6217 7493.1627 14219.8853 65.0327 -171292.6222 -3802.9502 17.6613 0.0000 0.0000 -152391.2087 0.0000 -152391.2087 -152391.2087 0.0000 7627.7759 -529.0579 942428.8637 7627.7759 -529.0579 PRESSURE: 283 7362.18 -62.1293 103.613 -71.0634 8375.92 -73.739 115.669 -76.5763 6647.01 GPRESSURE: 283 -852.738 -178.62 171.063 -146.595 -40.2292 -24.3881 221.549 87.0949 -1339.61 ENERGY: 283 1419.7549 7539.9873 14211.3259 67.3597 -171753.2769 -3832.2799 17.9496 0.0000 0.0000 -152329.1795 0.0000 -152329.1795 -152329.1795 0.0000 7461.7034 -744.1930 942428.8637 7461.7034 -744.1930 LINE MINIMIZER BRACKET: DX 0.00082597 0.00082597 DU -315.605 62.0292 DUDX -610291 -154636 299195 PRESSURE: 284 7479.45 -60.4013 115.076 -69.279 8502.33 -46.9009 127.041 -49.6256 6739.38 GPRESSURE: 284 -696.151 -179.369 186.462 -147.225 123.189 1.72657 235.854 117.336 -1224.91 ENERGY: 284 1046.1132 7502.4746 14216.9685 65.7570 -171448.0952 -3813.5591 17.7575 0.0000 0.0000 -152412.5836 0.0000 -152412.5836 -152412.5836 0.0000 7573.7194 -599.2923 942428.8637 7573.7194 -599.2923 LINE MINIMIZER BRACKET: DX 0.000277983 0.000547987 DU -21.3748 83.404 DUDX -154636 -1657.96 299195 PRESSURE: 285 7468.15 -60.5525 113.884 -69.4361 8489.93 -49.551 125.858 -52.2872 6730.44 GPRESSURE: 285 -711.314 -179.282 184.923 -147.156 107.146 -0.855974 234.422 114.348 -1236.04 ENERGY: 285 1077.3598 7505.0813 14216.3980 65.9064 -171478.7415 -3815.5546 17.7766 0.0000 0.0000 -152411.7739 0.0000 -152411.7739 -152411.7739 0.0000 7562.8392 -613.4038 942428.8637 7562.8392 -613.4038 LINE MINIMIZER BRACKET: DX 0.000277983 5.47987e-05 DU -21.3748 0.809686 DUDX -154636 -1657.96 28488.8 PRESSURE: 286 7478.32 -60.4148 114.954 -69.2928 8501.1 -47.1661 126.92 -49.8916 6738.49 GPRESSURE: 286 -697.666 -179.356 186.307 -147.216 121.593 1.46831 235.708 117.035 -1226.02 ENERGY: 286 1049.1762 7502.7236 14216.9114 65.7718 -171451.1582 -3813.7602 17.7594 0.0000 0.0000 -152412.5759 0.0000 -152412.5759 -152412.5759 0.0000 7572.6359 -600.6984 942428.8637 7572.6359 -600.6984 LINE MINIMIZER BRACKET: DX 0.000277983 5.47987e-06 DU -21.3748 0.00767624 DUDX -154636 -1657.96 1356.66 PRESSURE: 287 7479.14 -60.4072 115.043 -69.2859 8501.99 -46.974 127.008 -49.699 6739.13 GPRESSURE: 287 -696.568 -179.367 186.422 -147.226 122.752 1.65653 235.815 117.253 -1225.22 ENERGY: 287 1046.9417 7502.5416 14216.9531 65.7610 -171448.9648 -3813.6130 17.7581 0.0000 0.0000 -152412.6224 0.0000 -152412.6224 -152412.6224 0.0000 7573.4220 -599.6780 942428.8637 7573.4220 -599.6780 LINE MINIMIZER BRACKET: DX 1.48514e-06 3.99472e-06 DU -0.0388619 0.0465382 DUDX -1657.96 -841.493 1356.66 LINE MINIMIZER REDUCING GRADIENT FROM 2.89741e+06 TO 2897.41 PRESSURE: 288 7698.9 -39.8938 134.683 -48.8558 8725.75 7.49281 146.774 4.57989 6928.71 GPRESSURE: 288 -491.854 -161.807 204.968 -127.747 326.88 56.114 254.206 167.673 -1056.12 ENERGY: 288 727.1986 7376.5045 14202.6941 61.6501 -171911.4816 -3864.4132 18.0705 0.0000 0.0000 -153389.7771 0.0000 -153389.7771 -153389.7771 0.0000 7784.4519 -407.0321 942428.8637 7784.4519 -407.0321 PRESSURE: 289 7874.67 -21.799 159.093 -30.8434 8907.73 52.9021 171.309 49.8033 7089.88 GPRESSURE: 289 -331.136 -146.539 227.418 -110.22 489.105 101.488 276.318 208.96 -915.238 ENERGY: 289 1125.2107 7341.2953 14189.0057 58.8721 -172367.7037 -3906.5945 18.3888 0.0000 0.0000 -153541.5256 0.0000 -153541.5256 -153541.5256 0.0000 7957.4253 -252.4230 942428.8637 7957.4253 -252.4230 PRESSURE: 290 8006.78 -6.02149 188.157 -15.1508 9047.89 88.9706 200.5 85.6846 7222.28 GPRESSURE: 290 -214.124 -133.547 253.678 -94.6018 609.465 137.46 302.146 240.835 -802.796 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2242.4405 7391.7116 14175.8511 56.9448 -172817.1326 -3940.1898 18.7131 0.0000 0.0000 -152871.6612 0.0000 -152871.6612 -152871.6612 0.0000 8092.3149 -135.8184 942428.8637 8092.3149 -135.8184 LINE MINIMIZER BRACKET: DX 0.0004802 0.0004802 DU -151.748 669.864 DUDX -1.17435e+06 540278 2.2469e+06 PRESSURE: 291 7823.98 -27.2582 150.869 -36.2767 8854.84 39.5751 163.047 36.5355 7042.13 GPRESSURE: 291 -377.073 -151.155 219.9 -115.552 442.498 88.1784 268.934 196.966 -956.605 ENERGY: 291 922.0672 7342.8831 14193.2660 59.6393 -172224.2487 -3894.1758 18.2878 0.0000 0.0000 -153582.2810 0.0000 -153582.2810 -153582.2810 0.0000 7906.9847 -297.0600 942428.8637 7906.9847 -297.0600 LINE MINIMIZER BRACKET: DX 0.000328708 0.000151492 DU -192.504 40.7554 DUDX -1.17435e+06 143.647 540278 LINE MINIMIZER REDUCING GRADIENT FROM 2.06662e+06 TO 2066.62 PRESSURE: 292 7636.81 -41.2732 133.205 -50.372 8669.76 17.2301 145.5 14.0042 6920.38 GPRESSURE: 292 -598.01 -162.802 204.401 -124.404 215.793 69.0769 245.221 176.15 -1111.47 ENERGY: 292 675.3828 7274.3101 14183.2453 61.0480 -172707.6839 -3923.8366 18.5932 0.0000 0.0000 -154418.9410 0.0000 -154418.9410 -154418.9410 0.0000 7742.3179 -497.8962 942428.8637 7742.3179 -497.8962 PRESSURE: 293 7431.7 -57.6434 120.015 -66.8219 8467.68 -9.00146 132.429 -12.4138 6779.15 GPRESSURE: 293 -842.598 -177.228 189.745 -135.667 -32.4502 46.335 222.606 151.947 -1286.85 ENERGY: 293 780.9982 7263.1901 14173.6426 62.9414 -173185.5977 -3946.9969 18.9047 0.0000 0.0000 -154832.9176 0.0000 -154832.9176 -154832.9176 0.0000 7559.5099 -720.6334 942428.8637 7559.5099 -720.6334 PRESSURE: 294 7208.85 -76.3119 111.162 -85.5701 8248.64 -39.0174 123.691 -42.6184 6618.72 GPRESSURE: 294 -1110.98 -194.93 176.573 -149.637 -301.521 19.7733 201.871 124.291 -1481.6 ENERGY: 294 1236.7241 7311.0585 14164.4831 65.4882 -173657.7129 -3963.1964 19.2222 0.0000 0.0000 -154823.9333 0.0000 -154823.9333 -154823.9333 0.0000 7358.7358 -964.7014 942428.8637 7358.7358 -964.7014 LINE MINIMIZER BRACKET: DX 0.000506876 0.000506876 DU -413.977 8.98428 DUDX -1.23436e+06 -403188 421165 PRESSURE: 295 7327.19 -66.3105 115.217 -75.5283 8364.9 -22.8999 127.686 -26.402 6704.69 GPRESSURE: 295 -968.14 -185.347 183.196 -142.025 -158.717 34.1074 212.394 139.186 -1377.76 ENERGY: 295 955.6935 7278.4839 14169.2010 64.0661 -173412.3730 -3955.6193 19.0560 0.0000 0.0000 -154881.4918 0.0000 -154881.4918 -154881.4918 0.0000 7465.5930 -834.8712 942428.8637 7465.5930 -834.8712 LINE MINIMIZER BRACKET: DX 0.000242766 0.00026411 DU -48.5742 57.5585 DUDX -403188 -7393.29 421165 PRESSURE: 296 7315.57 -67.2859 114.758 -76.5078 8353.48 -24.4619 127.234 -27.9748 6696.32 GPRESSURE: 296 -982.137 -186.269 182.508 -142.755 -172.746 32.7255 211.313 137.743 -1387.92 ENERGY: 296 979.5383 7280.9974 14168.7237 64.1985 -173436.9979 -3956.4589 19.0725 0.0000 0.0000 -154880.9265 0.0000 -154880.9265 -154880.9265 0.0000 7455.1235 -847.5996 942428.8637 7455.1235 -847.5996 LINE MINIMIZER BRACKET: DX 0.000242766 2.6411e-05 DU -48.5742 0.565351 DUDX -403188 -7393.29 35579.5 PRESSURE: 297 7325.71 -66.4338 115.161 -75.651 8363.42 -23.0956 127.63 -26.5997 6703.61 GPRESSURE: 297 -969.926 -185.464 183.11 -142.116 -160.531 33.9354 212.257 139.005 -1379.07 ENERGY: 297 958.7010 7278.7965 14169.1396 64.0830 -173415.5808 -3955.7325 19.0581 0.0000 0.0000 -154881.5351 0.0000 -154881.5351 -154881.5351 0.0000 7464.2456 -836.5087 942428.8637 7464.2456 -836.5087 LINE MINIMIZER BRACKET: DX 3.39011e-06 2.30209e-05 DU -0.0432716 0.608622 DUDX -7393.29 -1877.38 35579.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.54319e+06 TO 2543.19 PRESSURE: 298 7512 -35.1276 99.1283 -44.478 8510.32 1.00478 111.815 -2.78755 6797.53 GPRESSURE: 298 -806.758 -154.054 169.927 -108.534 -39.3662 62.8275 198.614 161.193 -1316.46 ENERGY: 298 709.6948 7141.0323 14152.7583 60.9095 -174063.7949 -3983.7576 19.5265 0.0000 0.0000 -155963.6311 0.0000 -155963.6311 -155963.6311 0.0000 7606.6137 -720.8614 942428.8637 7606.6137 -720.8614 PRESSURE: 299 7670.46 -5.36715 85.6162 -14.8489 8633.87 19.0044 98.5219 14.9236 6877.13 GPRESSURE: 299 -670.569 -124.393 158.837 -76.1568 59.7917 85.2891 187.2 177.137 -1266.89 ENERGY: 299 891.8785 7063.5698 14137.1675 58.5854 -174698.2089 -3998.8501 20.0106 0.0000 0.0000 -156525.8473 0.0000 -156525.8473 -156525.8473 0.0000 7727.1527 -625.8875 942428.8637 7727.1527 -625.8875 LDB: ============= START OF LOAD BALANCING ============== 16.4296 LDB: Largest compute 6446 load 0.045105 is 18.5% of average load 0.243669 LDB: Average compute 0.005206 is 2.1% of average load 0.243669 LDB: TIME 16.4332 LOAD: AVG 0.243669 MAX 0.29215 PROXIES: TOTAL 1180 MAXPE 14 MAXPATCH 8 None MEM: 248.324 MB LDB: TIME 16.4336 LOAD: AVG 0.243669 MAX 0.29215 PROXIES: TOTAL 1180 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 248.402 MB LDB: TIME 16.4337 LOAD: AVG 0.243669 MAX 0.29215 PROXIES: TOTAL 1180 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 248.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16.4356 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.4405 PRESSURE: 300 7800.92 22.861 74.8596 13.2458 8734.23 30.7741 87.9824 26.4051 6942.55 GPRESSURE: 300 -567.061 -95.803 152.049 -47.9778 136.198 104.027 175.745 183.485 -1229.77 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00399949 s/step 0.0231452 days/ns 249.141 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 1509.4067 7043.4628 14122.3513 56.8567 -175317.6872 -4000.6639 20.5105 0.0000 0.0000 -156565.7632 0.0000 -156565.7632 -156565.7632 0.0000 7825.9024 -553.5438 942428.8637 7825.9024 -553.5438 PRESSURE: 301 7903.37 49.5139 67.0217 39.7677 8811.55 36.1862 80.3636 31.5289 6993.89 GPRESSURE: 301 -484.933 -69.8052 145.73 -17.9262 192.176 112.903 169.599 186.407 -1205.93 ENERGY: 301 2565.9747 7077.7969 14108.3040 55.5647 -175921.0319 -3988.7502 21.0262 0.0000 0.0000 -156081.1156 0.0000 -156081.1156 -156081.1156 0.0000 7902.9386 -499.5626 942428.8637 7902.9386 -499.5626 LINE MINIMIZER BRACKET: DX 0.00052734 0.00052734 DU -39.9159 484.648 DUDX -573152 418976 1.41499e+06 PRESSURE: 302 7749.1 11.1007 79.0569 1.54237 8694.57 26.5701 92.0879 22.3237 6916.58 GPRESSURE: 302 -609.911 -107.36 155.454 -61.1032 106.087 98.2042 179.149 180.232 -1243.63 ENERGY: 302 1194.4786 7045.1698 14128.5346 57.5279 -175056.2478 -4001.5917 20.2969 0.0000 0.0000 -156611.8318 0.0000 -156611.8318 -156611.8318 0.0000 7786.7503 -582.4859 942428.8637 7786.7503 -582.4859 LINE MINIMIZER BRACKET: DX 0.000304016 0.000223324 DU -85.9846 46.0687 DUDX -573152 -1873.37 418976 LINE MINIMIZER REDUCING GRADIENT FROM 4.19517e+06 TO 4195.17 PRESSURE: 303 7580.55 -5.38864 97.4878 -15.0812 8522.65 9.51846 110.718 4.9413 6864.52 GPRESSURE: 303 -821.641 -119.72 177.431 -75.9091 -114.144 83.7845 207.36 157.95 -1329.62 ENERGY: 303 761.5939 6919.8688 14113.0335 58.3661 -175787.7374 -4012.4841 20.8441 0.0000 0.0000 -157926.5151 0.0000 -157926.5151 -157926.5151 0.0000 7655.9059 -755.1344 942428.8637 7655.9059 -755.1344 PRESSURE: 304 7392.02 -22.835 118.48 -32.6616 8340.04 -9.03273 131.907 -13.9393 6798.69 GPRESSURE: 304 -1055.25 -133.647 199.829 -91.3107 -345.578 67.5844 236.341 133.71 -1428.35 ENERGY: 304 650.2451 6848.1897 14098.4107 59.5096 -176500.4038 -4005.7989 21.4080 0.0000 0.0000 -158828.4396 0.0000 -158828.4396 -158828.4396 0.0000 7510.2508 -943.0566 942428.8637 7510.2508 -943.0566 PRESSURE: 305 7184.02 -41.1643 141.792 -51.125 8146.81 -28.9624 155.419 -34.1969 6719.45 GPRESSURE: 305 -1309.89 -148.954 222.064 -107.294 -588.37 49.8398 265.495 107.811 -1539.67 ENERGY: 305 858.5010 6831.5562 14084.7078 61.0214 -177192.6186 -3980.8337 21.9887 0.0000 0.0000 -159315.6773 0.0000 -159315.6773 -159315.6773 0.0000 7350.0905 -1145.9756 942428.8637 7350.0905 -1145.9756 PRESSURE: 306 6957.11 -60.2733 167.111 -70.3683 7943.12 -50.2155 180.936 -55.7809 6627.25 GPRESSURE: 306 -1584.53 -165.427 243.676 -123.791 -842.332 30.6701 294.361 80.3973 -1663.36 ENERGY: 306 1383.5768 6871.2583 14071.9684 62.9955 -177863.0058 -3936.5755 22.5861 0.0000 0.0000 -159387.1961 0.0000 -159387.1961 -159387.1961 0.0000 7175.8251 -1363.4076 942428.8637 7175.8251 -1363.4076 PRESSURE: 307 6712.16 -80.0946 194.047 -90.3243 7729.08 -72.7438 208.072 -78.6387 6522.71 GPRESSURE: 307 -1877.73 -182.93 264.331 -140.76 -1107.1 10.1716 322.613 51.5601 -1799.09 ENERGY: 307 2221.8455 6968.3296 14060.2345 65.5710 -178510.2538 -3871.6933 23.2003 0.0000 0.0000 -159042.7663 0.0000 -159042.7663 -159042.7663 0.0000 6987.9801 -1594.6409 942428.8637 6987.9801 -1594.6409 LINE MINIMIZER BRACKET: DX 0.000362371 0.000362371 DU -71.5188 344.43 DUDX -771669 374977 1.51689e+06 PRESSURE: 308 7033.4 -53.9177 158.598 -63.9685 8010.95 -43.1177 172.358 -48.5747 6658.92 GPRESSURE: 308 -1492.43 -159.828 236.689 -118.33 -757.947 37.0862 284.919 89.4661 -1621.37 ENERGY: 308 1176.7451 6852.0685 14076.0368 62.2905 -177644.8249 -3953.3838 22.3886 0.0000 0.0000 -159408.6792 0.0000 -159408.6792 -159408.6792 0.0000 7234.4233 -1290.5845 942428.8637 7234.4233 -1290.5845 LINE MINIMIZER BRACKET: DX 0.000243665 0.000118706 DU -93.0019 21.4831 DUDX -771669 -1324.22 374977 LINE MINIMIZER REDUCING GRADIENT FROM 4.29155e+06 TO 4291.55 PRESSURE: 309 7213.53 -23.5446 127.284 -33.7269 8157.84 -30.9182 141.255 -36.6917 6758.18 GPRESSURE: 309 -1336.27 -133.685 205.973 -86.1979 -636.094 50.5338 255.905 96.1444 -1546.25 ENERGY: 309 767.3003 6718.6683 14063.0131 59.6487 -178210.7921 -3919.5769 22.9287 0.0000 0.0000 -160498.8098 0.0000 -160498.8098 -160498.8098 0.0000 7376.5159 -1172.8705 942428.8637 7376.5159 -1172.8705 PRESSURE: 310 7373.28 7.74302 91.4288 -2.56909 8288.85 -20.6708 105.61 -26.7599 6846.53 GPRESSURE: 310 -1199.61 -106.774 170.082 -52.5638 -527.967 62.0979 221.677 100.992 -1480.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 694.6789 6636.4153 14050.8227 57.5917 -178758.5371 -3868.9691 23.4817 0.0000 0.0000 -161164.5158 0.0000 -161164.5158 -161164.5158 0.0000 7502.8905 -1069.4650 942428.8637 7502.8905 -1069.4650 PRESSURE: 311 7512.94 39.6933 51.4877 29.2499 8404.45 -12.6306 65.8807 -19.0351 6924.52 GPRESSURE: 311 -1082.25 -79.4006 129.458 -17.4607 -432.852 71.5757 182.563 103.726 -1424.59 ENERGY: 311 956.8796 6604.3387 14039.4368 55.9749 -179287.0543 -3800.4510 24.0474 0.0000 0.0000 -161406.8278 0.0000 -161406.8278 -161406.8278 0.0000 7613.9718 -979.8990 942428.8637 7613.9718 -979.8990 PRESSURE: 312 7632.93 71.908 8.01719 61.3344 8505.09 -7.22368 22.6213 -13.9431 6992.89 GPRESSURE: 312 -983.93 -52.0592 84.6498 19.0807 -349.947 78.6018 138.876 103.844 -1376.89 ENERGY: 312 1551.1583 6621.2589 14028.8274 54.6990 -179795.5239 -3712.5012 24.6259 0.0000 0.0000 -161227.4556 0.0000 -161227.4556 -161227.4556 0.0000 7710.3005 -903.5886 942428.8637 7710.3005 -903.5886 LINE MINIMIZER BRACKET: DX 0.00030353 0.00030353 DU -242.312 179.372 DUDX -1.49513e+06 -102654 1.28328e+06 PRESSURE: 313 7525.81 42.9091 47.2767 32.4531 8415.17 -11.9619 61.6907 -18.3979 6931.79 GPRESSURE: 313 -1071.56 -76.6491 125.139 -13.8777 -424.039 72.3935 178.383 103.865 -1419.44 ENERGY: 313 1001.4073 6603.8444 14038.3432 55.8333 -179338.5716 -3792.5942 24.1047 0.0000 0.0000 -161407.6329 0.0000 -161407.6329 -161407.6329 0.0000 7624.2558 -971.6795 942428.8637 7624.2558 -971.6795 LINE MINIMIZER BRACKET: DX 3.0353e-05 0.000273177 DU -0.805041 180.177 DUDX -102654 36085.5 1.28328e+06 PRESSURE: 314 7522.13 41.9812 48.4937 31.5292 8412.09 -12.1546 62.9019 -18.5817 6929.72 GPRESSURE: 314 -1074.62 -77.4388 126.386 -14.9148 -426.564 72.1573 179.592 103.825 -1420.9 ENERGY: 314 988.2321 6603.9359 14038.6581 55.8738 -179323.6310 -3794.8838 24.0882 0.0000 0.0000 -161407.7268 0.0000 -161407.7268 -161407.7268 0.0000 7621.3124 -974.0277 942428.8637 7621.3124 -974.0277 LINE MINIMIZER BRACKET: DX 2.16057e-05 8.74729e-06 DU -0.899004 0.0939626 DUDX -102654 -3944.43 36085.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.81062e+06 TO 2810.62 PRESSURE: 315 7401.18 12.2366 67.0982 1.64963 8268.28 -27.7694 81.7214 -34.5329 6876.8 GPRESSURE: 315 -1251.87 -106.294 145.029 -41.0994 -631.625 58.6721 193.277 88.2876 -1515.45 ENERGY: 315 631.6949 6531.5786 14027.7264 57.3163 -179893.8958 -3748.3390 24.6633 0.0000 0.0000 -162369.2552 0.0000 -162369.2552 -162369.2552 0.0000 7515.4196 -1132.9825 942428.8637 7515.4196 -1132.9825 PRESSURE: 316 7261.91 -18.0751 85.3167 -28.7979 8104.07 -42.7063 100.156 -49.8041 6799.17 GPRESSURE: 316 -1450.97 -136.148 159.863 -66.9866 -858.9 45.5948 203.161 73.0841 -1634.9 ENERGY: 316 720.8232 6529.8592 14017.7415 59.2809 -180445.2534 -3682.9025 25.2511 0.0000 0.0000 -162775.1999 0.0000 -162775.1999 -162775.1999 0.0000 7388.3797 -1314.9228 942428.8637 7388.3797 -1314.9228 PRESSURE: 317 7104.32 -48.6978 102.668 -59.5561 7919.46 -56.7067 117.721 -64.1423 6697.17 GPRESSURE: 317 -1671.99 -166.588 170.727 -92.5583 -1108.25 33.2612 209.274 58.6438 -1778.27 ENERGY: 317 1255.5707 6600.9388 14008.7190 61.9404 -180976.9922 -3598.1208 25.8516 0.0000 0.0000 -162622.0927 0.0000 -162622.0927 -162622.0927 0.0000 7240.3169 -1519.5006 942428.8637 7240.3169 -1519.5006 LINE MINIMIZER BRACKET: DX 0.000440477 0.000440477 DU -405.945 153.107 DUDX -1.55321e+06 -287857 982677 PRESSURE: 318 7227.82 -24.9899 89.3224 -35.7427 8064.03 -45.9665 104.209 -53.1413 6778.17 GPRESSURE: 318 -1499.11 -143.001 162.659 -72.8081 -913.442 42.7299 204.88 69.7373 -1665.31 ENERGY: 318 802.9097 6539.4530 14015.6142 59.8146 -180567.3617 -3665.4202 25.3860 0.0000 0.0000 -162789.6043 0.0000 -162789.6043 -162789.6043 0.0000 7356.6724 -1359.2875 942428.8637 7356.6724 -1359.2875 LINE MINIMIZER BRACKET: DX 9.97672e-05 0.00034071 DU -14.4045 167.512 DUDX -287857 -629.649 982677 LINE MINIMIZER REDUCING GRADIENT FROM 1.81193e+06 TO 1811.93 PRESSURE: 319 7458.9 15.9414 63.0507 5.05861 8314.02 -23.2015 78.1273 -30.7193 6959.22 GPRESSURE: 319 -1306.08 -103.915 132.842 -32.8497 -704.566 66.3601 173.426 94.0404 -1511.98 ENERGY: 319 613.1123 6452.5958 14003.2055 56.6695 -181036.3880 -3632.3844 25.9280 0.0000 0.0000 -163517.2613 0.0000 -163517.2613 -163517.2613 0.0000 7577.3804 -1174.2072 942428.8637 7577.3804 -1174.2072 PRESSURE: 320 7666.16 54.2262 37.6966 43.2147 8526.36 -5.01615 52.9618 -12.8765 7118.62 GPRESSURE: 320 -1136.09 -65.4239 101.416 0.514239 -538.799 83.8948 146.078 112.513 -1382.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.52019, 0.0042508/step Wall: 1.52019, 0.00425079/step, 0.0019837 hours remaining, 249.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 985.5005 6443.1702 13991.6251 54.3557 -181490.3108 -3582.9757 26.4845 0.0000 0.0000 -163572.1506 0.0000 -163572.1506 -163572.1506 0.0000 7770.3791 -1019.1013 942428.8637 7770.3791 -1019.1013 PRESSURE: 321 7849.65 89.9182 13.355 78.7775 8701.18 8.36157 28.8094 0.158273 7256.18 GPRESSURE: 321 -993.302 -32.3877 71.0314 35.5294 -404.453 98.0149 114.777 127.601 -1269.68 ENERGY: 321 1923.1107 6506.5464 13980.8491 52.6249 -181928.6252 -3516.9886 27.0555 0.0000 0.0000 -162955.4273 0.0000 -162955.4273 -162955.4273 0.0000 7935.6717 -889.1436 942428.8637 7935.6717 -889.1436 LINE MINIMIZER BRACKET: DX 0.000587464 0.000587464 DU -54.8892 616.723 DUDX -665794 477705 1.61828e+06 PRESSURE: 322 7582.38 38.5285 48.1809 27.571 8442.12 -12.0418 63.3675 -19.7587 7054.6 GPRESSURE: 322 -1203.13 -80.1401 114.108 -14.8435 -605.994 76.4874 159.293 104.724 -1435.56 ENERGY: 322 761.1263 6437.9707 13996.3727 55.2409 -181302.1292 -3605.6535 26.2500 0.0000 0.0000 -163630.8221 0.0000 -163630.8221 -163630.8221 0.0000 7693.0342 -1081.5614 942428.8637 7693.0342 -1081.5614 LINE MINIMIZER BRACKET: DX 0.000341784 0.000245679 DU -113.561 58.6716 DUDX -665794 -373.02 477705 LINE MINIMIZER REDUCING GRADIENT FROM 1.48871e+06 TO 1488.71 PRESSURE: 323 7390.84 24.0228 38.8945 12.8811 8223.73 -32.0177 54.3795 -40.1941 6937.16 GPRESSURE: 323 -1473.45 -90.4314 104.634 -30.5411 -900.519 61.1841 151.61 85.2543 -1599.16 ENERGY: 323 607.1740 6403.5420 13984.4200 57.3840 -181941.3328 -3566.8150 26.9076 0.0000 0.0000 -164428.7202 0.0000 -164428.7202 -164428.7202 0.0000 7517.2442 -1324.3761 942428.8637 7517.2442 -1324.3761 PRESSURE: 324 7173.4 5.60541 31.6133 -5.7205 7967.94 -52.1495 47.3973 -60.7866 6793.43 GPRESSURE: 324 -1773.51 -105.435 92.9617 -49.3351 -1235.4 44.6577 142.431 64.6103 -1788.35 ENERGY: 324 1087.4611 6467.0695 13973.7591 60.5436 -182561.1692 -3502.2812 27.5873 0.0000 0.0000 -164447.0297 0.0000 -164447.0297 -164447.0297 0.0000 7311.5876 -1599.0878 942428.8637 7311.5876 -1599.0878 PRESSURE: 325 6930.47 -16.8429 26.377 -28.353 7675.1 -72.1774 42.4597 -81.2726 6624.33 GPRESSURE: 325 -2102.18 -124.994 79.2507 -71.1819 -1609.66 27.2094 131.683 42.8361 -2002.58 ENERGY: 325 2197.1468 6634.4805 13964.4389 65.2549 -183160.3183 -3410.6512 28.2891 0.0000 0.0000 -163681.3592 0.0000 -163681.3592 -163681.3592 0.0000 7076.6367 -1904.8064 942428.8637 7076.6367 -1904.8064 LINE MINIMIZER BRACKET: DX 0.000796899 0.000796899 DU -18.3095 765.671 DUDX -513503 465805 1.44807e+06 PRESSURE: 326 7280.13 14.9019 34.865 3.66385 8094.38 -42.5682 50.5067 -50.9854 6865.2 GPRESSURE: 326 -1626.86 -97.5435 98.9059 -39.9573 -1071.02 52.6354 147.018 74.4531 -1694.99 ENERGY: 326 779.7162 6424.3094 13978.6782 58.8845 -182267.8278 -3536.4615 27.2607 0.0000 0.0000 -164535.4403 0.0000 -164535.4403 -164535.4403 0.0000 7413.2377 -1464.2906 942428.8637 7413.2377 -1464.2906 LINE MINIMIZER BRACKET: DX 0.000417179 0.000379719 DU -106.72 88.4106 DUDX -513503 -1756.2 465805 PRESSURE: 327 7269.71 14.0082 34.5168 2.76122 8082.11 -43.5319 50.1719 -51.9715 6858.28 GPRESSURE: 327 -1641.23 -98.2757 98.3417 -40.8689 -1087.06 51.8423 146.572 73.4621 -1704.08 ENERGY: 327 804.0311 6427.5431 13978.1731 59.0368 -182297.3357 -3533.3303 27.2931 0.0000 0.0000 -164534.5888 0.0000 -164534.5888 -164534.5888 0.0000 7403.3677 -1477.4545 942428.8637 7403.3677 -1477.4545 LINE MINIMIZER BRACKET: DX 0.000417179 3.79719e-05 DU -106.72 0.851472 DUDX -513503 -1756.2 44921.9 PRESSURE: 328 7279.1 14.8099 34.8323 3.57134 8093.16 -42.6645 50.4747 -51.085 6864.51 GPRESSURE: 328 -1628.29 -97.6175 98.8522 -40.0524 -1072.61 52.5579 146.972 74.3519 -1695.89 ENERGY: 328 782.0831 6424.6225 13978.6276 58.8996 -182270.7473 -3536.1521 27.2639 0.0000 0.0000 -164535.4027 0.0000 -164535.4027 -164535.4027 0.0000 7412.2579 -1465.5990 942428.8637 7412.2579 -1465.5990 LINE MINIMIZER BRACKET: DX 0.000417179 3.79719e-06 DU -106.72 0.0376146 DUDX -513503 -1756.2 2910.74 PRESSURE: 329 7280.03 14.8939 34.8618 3.65496 8094.26 -42.5796 50.5037 -50.9963 6865.13 GPRESSURE: 329 -1627 -97.5498 98.8995 -39.9674 -1071.18 52.6262 147.012 74.4419 -1695.08 ENERGY: 329 779.9522 6424.3407 13978.6731 58.8860 -182268.1186 -3536.4297 27.2610 0.0000 0.0000 -164535.4352 0.0000 -164535.4352 -164535.4352 0.0000 7413.1409 -1464.4203 942428.8637 7413.1409 -1464.4203 LINE MINIMIZER BRACKET: DX 0.000417179 3.79719e-07 DU -106.72 0.00509336 DUDX -513503 -1756.2 -1289.69 PRESSURE: 330 7280.13 14.9021 34.8649 3.66382 8094.38 -42.5685 50.5069 -50.9852 6865.2 GPRESSURE: 330 -1626.86 -97.5431 98.9058 -39.9575 -1071.02 52.6349 147.018 74.4532 -1694.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 779.7162 6424.3095 13978.6782 58.8845 -182267.8272 -3536.4618 27.2607 0.0000 0.0000 -164535.4400 0.0000 -164535.4400 -164535.4400 0.0000 7413.2382 -1464.2902 942428.8637 7413.2382 -1464.2902 LINE MINIMIZER REDUCING GRADIENT FROM 1.82014e+06 TO 1820.14 PRESSURE: 331 7393.54 33.1353 53.2856 21.7481 8222.8 -33.1675 69.144 -41.9878 6975.42 GPRESSURE: 331 -1534.37 -81.5103 115.802 -24.9576 -965.314 63.2782 170.73 80.2854 -1606.59 ENERGY: 331 594.0553 6338.6175 13966.0049 56.8432 -182744.2508 -3517.4222 27.7971 0.0000 0.0000 -165278.3551 0.0000 -165278.3551 -165278.3551 0.0000 7530.5874 -1368.7597 942428.8637 7530.5874 -1368.7597 PRESSURE: 332 7498.41 51.4759 70.0132 39.9399 8335.55 -22.4371 86.0886 -31.6611 7074.39 GPRESSURE: 332 -1450.59 -65.658 129.737 -9.1451 -874.572 75.5789 191.564 87.4695 -1528.37 ENERGY: 332 677.1231 6298.0942 13954.1241 55.1710 -183207.5768 -3481.2218 28.3463 0.0000 0.0000 -165675.9399 0.0000 -165675.9399 -165675.9399 0.0000 7636.1204 -1284.5099 942428.8637 7636.1204 -1284.5099 PRESSURE: 333 7594.63 70.1973 84.7904 58.5125 8432.67 -10.2945 101.083 -19.9209 7161.95 GPRESSURE: 333 -1375.28 -49.5176 140.516 7.6172 -798.692 89.5795 209.415 96.0819 -1460.68 ENERGY: 333 1030.6805 6301.7278 13943.0130 53.7954 -183657.1845 -3428.0406 28.9085 0.0000 0.0000 -165727.0998 0.0000 -165727.0998 -165727.0998 0.0000 7729.7492 -1211.5513 942428.8637 7729.7492 -1211.5513 PRESSURE: 334 7682.19 89.552 97.3896 77.7178 8514.22 3.28268 113.897 -6.74702 7238.12 GPRESSURE: 334 -1308.1 -32.7253 148.007 25.4788 -737.442 105.254 224.217 106.12 -1403.71 ENERGY: 334 1655.9289 6348.5443 13932.6521 52.6644 -184092.4087 -3357.6870 29.4835 0.0000 0.0000 -165430.8225 0.0000 -165430.8225 -165430.8225 0.0000 7811.5106 -1149.7480 942428.8637 7811.5106 -1149.7480 LINE MINIMIZER BRACKET: DX 0.000502811 0.000502811 DU -51.1599 296.277 DUDX -448054 240511 929726 PRESSURE: 335 7561.75 63.573 79.8434 51.9407 8400.28 -14.7413 96.0587 -24.2266 7132.52 GPRESSURE: 335 -1400.81 -55.1577 137.161 1.62812 -823.745 84.4291 203.503 92.8326 -1483.22 ENERGY: 335 875.4857 6295.4455 13946.8340 54.2485 -183500.5277 -3448.7510 28.7095 0.0000 0.0000 -165748.5555 0.0000 -165748.5555 -165748.5555 0.0000 7698.1848 -1235.9244 942428.8637 7698.1848 -1235.9244 LINE MINIMIZER BRACKET: DX 0.000326144 0.000176667 DU -72.6156 21.4557 DUDX -448054 -1752.37 240511 LINE MINIMIZER REDUCING GRADIENT FROM 2.36748e+06 TO 2367.48 PRESSURE: 336 7440.83 51.3497 36.9379 39.4827 8242.72 -32.4854 53.4748 -42.6118 7047.91 GPRESSURE: 336 -1560.22 -70.8067 99.799 -13.273 -1020.3 71.5961 159.031 73.5286 -1606.96 ENERGY: 336 590.0600 6220.1510 13931.4289 55.4045 -184233.6361 -3366.1076 29.5438 0.0000 0.0000 -166773.1557 0.0000 -166773.1557 -166773.1557 0.0000 7577.1500 -1395.8273 942428.8637 7577.1500 -1395.8273 PRESSURE: 337 7299.98 38.9436 -9.28667 26.8429 8061.9 -46.946 7.57181 -57.7135 6950.13 GPRESSURE: 337 -1739.36 -86.21 56.8298 -27.5972 -1238.21 61.4208 108.87 56.8185 -1742.17 ENERGY: 337 760.3352 6219.9054 13917.6589 56.9778 -184934.8823 -3246.8912 30.4065 0.0000 0.0000 -167196.4896 0.0000 -167196.4896 -167196.4896 0.0000 7437.3368 -1573.2474 942428.8637 7437.3368 -1573.2474 PRESSURE: 338 7139.94 26.3773 -58.3286 14.0425 7858.67 -57.9374 -41.1486 -69.345 6840.79 GPRESSURE: 338 -1937.43 -101.287 8.77723 -41.0356 -1476.32 54.0661 53.424 42.9386 -1887 ENERGY: 338 1380.9361 6297.9118 13905.5602 59.1162 -185601.8537 -3088.2567 31.2978 0.0000 0.0000 -167015.2884 0.0000 -167015.2884 -167015.2884 0.0000 7279.7996 -1766.9185 942428.8637 7279.7996 -1766.9185 LINE MINIMIZER BRACKET: DX 0.000559254 0.000559254 DU -423.334 181.201 DUDX -1.29628e+06 -218378 864496 PRESSURE: 339 7269.27 36.4324 -18.9539 24.2843 8022.76 -49.4374 -2.03081 -60.334 6929.01 GPRESSURE: 339 -1777.74 -89.256 47.5469 -30.3656 -1284.57 59.7237 98.121 53.7903 -1770.58 ENERGY: 339 849.2382 6229.2163 13915.0924 57.3567 -185071.6914 -3218.2591 30.5836 0.0000 0.0000 -167208.4633 0.0000 -167208.4633 -167208.4633 0.0000 7407.0110 -1610.9624 942428.8637 7407.0110 -1610.9624 LINE MINIMIZER BRACKET: DX 0.000112586 0.000446669 DU -11.9737 193.175 DUDX -218378 -938.453 864496 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.36218e+06 TO 2362.18 PRESSURE: 340 7399.41 58.426 11.3065 46.2668 8205.22 -25.8488 28.2359 -36.7598 7025.61 GPRESSURE: 340 -1642.6 -63.6715 78.2604 -3.87084 -1097.76 82.3754 130.6 77.2063 -1674.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 571.0695 6162.3043 13912.5176 55.5313 -185073.4998 -3245.0695 30.5827 0.0000 0.0000 -167586.5639 0.0000 -167586.5639 -167586.5639 0.0000 7543.4151 -1471.5537 942428.8637 7543.4151 -1471.5537 PRESSURE: 341 7504.43 79.9431 39.9779 67.7709 8353.51 -0.120385 56.9136 -11.0457 7107.13 GPRESSURE: 341 -1532.01 -37.8909 106.519 18.2967 -947.775 106.36 159.433 101.965 -1597.01 ENERGY: 341 752.2415 6157.7399 13910.0755 54.1224 -185074.6475 -3267.7521 30.5828 0.0000 0.0000 -167437.6375 0.0000 -167437.6375 -167437.6375 0.0000 7655.0231 -1358.9308 942428.8637 7655.0231 -1358.9308 LINE MINIMIZER BRACKET: DX 0.000271891 0.000271891 DU -378.101 148.926 DUDX -2.36218e+06 -420242 1.51349e+06 PRESSURE: 342 7424.35 63.1326 17.6725 50.9696 8240.32 -20.4389 34.6041 -31.3535 7044.61 GPRESSURE: 342 -1616.29 -58.0257 84.6149 0.94626 -1062.19 87.4057 137.087 82.4049 -1656.19 ENERGY: 342 571.3276 6156.1147 13911.9760 55.1944 -185073.7788 -3250.3219 30.5827 0.0000 0.0000 -167598.9054 0.0000 -167598.9054 -167598.9054 0.0000 7569.7604 -1444.8898 942428.8637 7569.7604 -1444.8898 LINE MINIMIZER BRACKET: DX 5.90197e-05 0.000212872 DU -12.3415 161.268 DUDX -420242 264.061 1.51349e+06 LINE MINIMIZER REDUCING GRADIENT FROM 246852 TO 246.852 PRESSURE: 343 7407.08 63.6296 29.3016 51.4283 8219.12 -19.0455 46.2158 -30.0284 7034.47 GPRESSURE: 343 -1664.81 -43.8319 97.9845 4.80548 -1118.59 86.4662 145.126 82.67 -1684.58 ENERGY: 343 561.5317 6146.9187 13907.6268 55.6176 -185173.6061 -3302.4948 30.5783 0.0000 0.0000 -167773.8279 0.0000 -167773.8279 -167773.8279 0.0000 7553.5576 -1489.3230 942428.8637 7553.5576 -1489.3230 PRESSURE: 344 7389.33 63.7026 45.2126 51.4627 8197.22 -14.6691 62.1097 -25.7204 7015.64 GPRESSURE: 344 -1722.07 -31.332 111.467 8.22192 -1182.68 87.9342 154.169 85.1806 -1722.36 ENERGY: 344 645.4397 6172.7452 13903.4753 56.0936 -185272.3190 -3346.6610 30.5748 0.0000 0.0000 -167810.6514 0.0000 -167810.6514 -167810.6514 0.0000 7534.0653 -1542.3677 942428.8637 7534.0653 -1542.3677 PRESSURE: 345 7370.48 63.1245 65.2102 50.8454 8174.21 -7.50611 82.0905 -18.6257 6987.91 GPRESSURE: 345 -1788.44 -20.6766 125.589 10.7562 -1254.63 90.9837 164.605 89.0087 -1769.42 ENERGY: 345 822.0483 6233.4002 13899.5764 56.6249 -185369.9906 -3384.2107 30.5723 0.0000 0.0000 -167711.9793 0.0000 -167711.9793 -167711.9793 0.0000 7510.8687 -1604.1648 942428.8637 7510.8687 -1604.1648 LINE MINIMIZER BRACKET: DX 0.00099119 0.00099119 DU -36.8236 98.6721 DUDX -106645 29559.5 159561 PRESSURE: 346 7393.36 63.7326 41.3032 51.5005 8202.18 -15.8446 58.2046 -26.8796 7020.57 GPRESSURE: 346 -1708.49 -34.0391 108.436 7.51531 -1167.67 87.4908 152.086 84.5014 -1713.17 ENERGY: 346 618.6426 6163.7943 13904.3773 55.9834 -185250.5210 -3337.4523 30.5755 0.0000 0.0000 -167814.6003 0.0000 -167814.6003 -167814.6003 0.0000 7538.7056 -1529.7786 942428.8637 7538.7056 -1529.7786 LINE MINIMIZER BRACKET: DX 0.000771591 0.000219599 DU -40.7725 3.94892 DUDX -106645 -440.154 29559.5 PRESSURE: 347 7392.97 63.7329 41.6828 51.4998 8201.7 -15.7276 58.5838 -26.7651 7020.11 GPRESSURE: 347 -1709.82 -33.7697 108.739 7.58845 -1169.13 87.5353 152.293 84.5697 -1714.06 ENERGY: 347 621.0987 6164.5877 13904.2867 55.9943 -185252.6751 -3338.3821 30.5754 0.0000 0.0000 -167814.5143 0.0000 -167814.5143 -167814.5143 0.0000 7538.2560 -1531.0044 942428.8637 7538.2560 -1531.0044 LINE MINIMIZER BRACKET: DX 0.000771591 2.19599e-05 DU -40.7725 0.0860492 DUDX -106645 -440.154 2547.58 PRESSURE: 348 7393.33 63.7343 41.3431 51.502 8202.13 -15.8334 58.2451 -26.8689 7020.53 GPRESSURE: 348 -1708.62 -34.0108 108.467 7.52312 -1167.82 87.4944 152.11 84.5072 -1713.26 ENERGY: 348 618.8861 6163.8728 13904.3682 55.9845 -185250.7140 -3337.5439 30.5755 0.0000 0.0000 -167814.5708 0.0000 -167814.5708 -167814.5708 0.0000 7538.6631 -1529.8981 942428.8637 7538.6631 -1529.8981 LINE MINIMIZER BRACKET: DX 0.000771591 2.19599e-06 DU -40.7725 0.0295248 DUDX -106645 -440.154 -141.268 PRESSURE: 349 7393.37 63.7326 41.3032 51.5004 8202.18 -15.8442 58.2045 -26.8796 7020.57 GPRESSURE: 349 -1708.49 -34.0392 108.436 7.51526 -1167.67 87.4912 152.086 84.5014 -1713.17 ENERGY: 349 618.6425 6163.7942 13904.3773 55.9834 -185250.5209 -3337.4523 30.5755 0.0000 0.0000 -167814.6003 0.0000 -167814.6003 -167814.6003 0.0000 7538.7057 -1529.7785 942428.8637 7538.7057 -1529.7785 LINE MINIMIZER REDUCING GRADIENT FROM 475284 TO 475.284 PRESSURE: 350 7431.22 72.9283 -13.0039 60.5937 8244.19 -28.8858 3.83446 -40.1193 7038.51 GPRESSURE: 350 -1694.66 -21.7857 55.188 22.6419 -1150.52 70.8218 95.6169 64.6308 -1711.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 609.8776 6115.8769 13894.0147 55.3102 -185496.5679 -3415.4434 30.5675 0.0000 0.0000 -168206.3644 0.0000 -168206.3644 -168206.3644 0.0000 7571.3060 -1518.9042 942428.8637 7571.3060 -1518.9042 PRESSURE: 351 7459.57 83.7345 -68.0763 71.2977 8281.28 -37.4017 -51.3015 -48.8322 7057.39 GPRESSURE: 351 -1692.06 -8.98528 -0.592278 40.2328 -1139.26 58.096 37.1738 48.9526 -1709.02 ENERGY: 351 812.3201 6112.4388 13884.1785 54.7807 -185733.2683 -3465.6503 30.5673 0.0000 0.0000 -168304.6332 0.0000 -168304.6332 -168304.6332 0.0000 7599.4114 -1513.4499 942428.8637 7599.4114 -1513.4499 PRESSURE: 352 7477.68 95.5038 -124.244 82.9645 8313.39 -40.4563 -107.533 -52.0841 7081.05 GPRESSURE: 352 -1701.57 3.99833 -59.3504 59.7938 -1133.99 50.3104 -23.6744 38.2543 -1702.45 ENERGY: 352 1224.4852 6153.1175 13874.8418 54.3931 -185960.1775 -3484.7950 30.5748 0.0000 0.0000 -168107.5602 0.0000 -168107.5602 -168107.5602 0.0000 7624.0409 -1512.6692 942428.8637 7624.0409 -1512.6692 LINE MINIMIZER BRACKET: DX 0.00113511 0.00113511 DU -98.2688 197.073 DUDX -215639 42881.2 305749 PRESSURE: 353 7455.58 81.8733 -58.8956 69.4537 8275.51 -36.3232 -42.1104 -47.7211 7054.11 GPRESSURE: 353 -1691.67 -11.1136 8.83796 37.1573 -1140.67 59.9068 47.0036 51.2654 -1709.56 ENERGY: 353 764.2429 6109.9180 13885.7723 54.8586 -185694.6027 -3459.2902 30.5668 0.0000 0.0000 -168308.5343 0.0000 -168308.5343 -168308.5343 0.0000 7595.0631 -1513.9654 942428.8637 7595.0631 -1513.9654 LINE MINIMIZER BRACKET: DX 0.000947108 0.000188001 DU -102.17 3.90112 DUDX -215639 -151.551 42881.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.63448e+06 TO 1634.48 PRESSURE: 354 7366.21 59.5245 -4.97718 47.0436 8176.59 -26.9358 11.8071 -38.4385 7004.61 GPRESSURE: 354 -1787.24 -32.2716 63.1462 16.4773 -1245.19 69.7673 104.509 59.1713 -1770.47 ENERGY: 354 568.4844 6083.2582 13880.0804 55.6784 -185845.1520 -3486.0214 30.5677 0.0000 0.0000 -168713.1043 0.0000 -168713.1043 -168713.1043 0.0000 7515.8042 -1600.9657 942428.8637 7515.8042 -1600.9657 PRESSURE: 355 7258.57 39.0455 46.5389 26.5053 8063.24 -14.932 63.3213 -26.5394 6947.84 GPRESSURE: 355 -1902.62 -51.7251 114.414 -1.83221 -1364.58 82.2191 158.642 69.4945 -1838.71 ENERGY: 355 628.4434 6096.5274 13874.5407 56.6149 -185992.7649 -3506.0133 30.5726 0.0000 0.0000 -168812.0792 0.0000 -168812.0792 -168812.0792 0.0000 7423.2185 -1701.9666 942428.8637 7423.2185 -1701.9666 PRESSURE: 356 7132.78 20.6518 95.1628 8.05163 7935.3 -0.292601 111.944 -12.0044 6883.72 GPRESSURE: 356 -2037.58 -69.2151 162.121 -17.6789 -1499.04 97.2844 208.998 82.3325 -1914.43 ENERGY: 356 942.7605 6150.1477 13869.1837 57.6901 -186137.5129 -3519.4731 30.5814 0.0000 0.0000 -168606.6226 0.0000 -168606.6226 -168606.6226 0.0000 7317.2635 -1817.0145 942428.8637 7317.2635 -1817.0145 LINE MINIMIZER BRACKET: DX 0.000341039 0.000341039 DU -98.9749 205.457 DUDX -737916 157022 1.04729e+06 PRESSURE: 357 7278.78 42.4939 37.696 29.9641 8084.19 -17.23 54.4783 -28.8181 6958.33 GPRESSURE: 357 -1880.94 -48.4461 105.662 1.20248 -1342.54 79.8416 149.403 67.507 -1826.19 ENERGY: 357 599.4569 6091.2839 13875.5007 56.4412 -185967.0695 -3502.9884 30.5714 0.0000 0.0000 -168816.8038 0.0000 -168816.8038 -168816.8038 0.0000 7440.4332 -1683.2237 942428.8637 7440.4332 -1683.2237 LINE MINIMIZER BRACKET: DX 0.00028117 5.98682e-05 DU -103.699 4.72456 DUDX -737916 125.462 157022 LINE MINIMIZER REDUCING GRADIENT FROM 505883 TO 505.883 PRESSURE: 358 7322 64.1297 -1.41003 51.5405 8156.24 -27.439 15.3246 -39.1919 6951.93 GPRESSURE: 358 -1803.99 -30.8826 72.0059 15.6461 -1236.84 72.8229 118.859 62.5028 -1836.88 ENERGY: 358 593.2290 6028.5287 13867.0480 54.9579 -186164.4479 -3536.3657 30.5760 0.0000 0.0000 -169126.4739 0.0000 -169126.4739 -169126.4739 0.0000 7476.7224 -1625.9024 942428.8637 7476.7224 -1625.9024 PRESSURE: 359 7347.26 87.7005 -40.428 75.0528 8199.62 -31.4522 -23.7422 -43.3695 6935.08 GPRESSURE: 359 -1747.83 -11.7749 36.4611 32.9391 -1163.35 70.9195 86.7605 62.7138 -1859.13 ENERGY: 359 974.5048 6040.0583 13859.1247 53.7837 -186356.7480 -3555.9315 30.5846 0.0000 0.0000 -168954.6235 0.0000 -168954.6235 -168954.6235 0.0000 7493.9891 -1590.1018 942428.8637 7493.9891 -1590.1018 LINE MINIMIZER BRACKET: DX 0.00109102 0.00109102 DU -309.67 171.85 DUDX -505883 -62619.4 376961 PRESSURE: 360 7326.68 67.365 -6.96128 54.7676 8164.18 -28.3568 9.76533 -40.1338 6950.26 GPRESSURE: 360 -1794.73 -28.7085 66.3025 18.1858 -1224.76 71.1736 113.13 62.1208 -1840.06 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.67824, 0.0039511/step Wall: 1.67824, 0.00395111/step, 0.00179995 hours remaining, 249.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 623.7542 6025.7070 13865.8888 54.7733 -186192.0800 -3539.9000 30.5770 0.0000 0.0000 -169131.2797 0.0000 -169131.2797 -169131.2797 0.0000 7480.3704 -1619.8521 942428.8637 7480.3704 -1619.8521 LINE MINIMIZER BRACKET: DX 0.000155176 0.000935842 DU -4.80578 176.656 DUDX -62619.4 44.007 376961 LINE MINIMIZER REDUCING GRADIENT FROM 708104 TO 708.104 PRESSURE: 361 7180.45 44.7318 18.682 32.0745 7975.96 -34.2622 35.3244 -46.25 6842.16 GPRESSURE: 361 -1942.99 -57.7057 95.7931 -14.2549 -1412.74 68.674 142.722 64.1188 -1965.65 ENERGY: 361 578.2722 6009.0608 13855.4683 55.7096 -186512.8181 -3564.5695 30.5947 0.0000 0.0000 -169548.2819 0.0000 -169548.2819 -169548.2819 0.0000 7332.8535 -1773.7951 942428.8637 7332.8535 -1773.7951 PRESSURE: 362 7028.9 22.1846 45.0878 9.46716 7761.45 -37.3753 61.645 -49.5742 6729.07 GPRESSURE: 362 -2096.74 -90.0852 123.873 -46.4125 -1626.69 68.9579 172.213 70.0951 -2095.94 ENERGY: 362 815.9941 6053.1165 13845.6810 57.0295 -186826.1493 -3572.8804 30.6184 0.0000 0.0000 -169596.5902 0.0000 -169596.5902 -169596.5902 0.0000 7173.1396 -1939.7880 942428.8637 7173.1396 -1939.7880 PRESSURE: 363 6873.28 -0.907948 71.9858 -13.6856 7520.76 -37.8496 88.4595 -50.2606 6610.21 GPRESSURE: 363 -2254.36 -129.826 149.232 -79.0851 -1865.01 72.3241 201.111 81.2785 -2231.38 ENERGY: 363 1335.3289 6160.3440 13836.5557 58.8431 -187131.6139 -3564.3530 30.6480 0.0000 0.0000 -169274.2472 0.0000 -169274.2472 -169274.2472 0.0000 7001.4156 -2116.9171 942428.8637 7001.4156 -2116.9171 LINE MINIMIZER BRACKET: DX 0.000849653 0.000849653 DU -48.3083 322.343 DUDX -274015 159862 597505 PRESSURE: 364 7085.34 30.5116 35.2757 17.8163 7843.63 -36.5322 51.865 -48.6543 6771.45 GPRESSURE: 364 -2039.45 -77.5604 113.745 -34.5388 -1544.82 68.5331 161.379 67.3779 -2047.26 ENERGY: 364 695.4129 6029.6057 13849.2160 56.4922 -186711.3536 -3571.6910 30.6090 0.0000 0.0000 -169621.7088 0.0000 -169621.7088 -169621.7088 0.0000 7233.4728 -1877.1775 942428.8637 7233.4728 -1877.1775 LINE MINIMIZER BRACKET: DX 0.000536281 0.000313373 DU -73.4269 25.1186 DUDX -274015 -522.621 159862 LINE MINIMIZER REDUCING GRADIENT FROM 1.1605e+06 TO 1160.5 PRESSURE: 365 7156.16 35.9225 31.895 23.1814 7965.12 -25.7866 48.3593 -38.1398 6813 GPRESSURE: 365 -1988.05 -82.7673 107.698 -33.5257 -1437.93 78.4696 153.418 84.0235 -2027.62 ENERGY: 365 574.6164 5977.2745 13836.3557 55.2710 -187049.1424 -3582.7577 30.6498 0.0000 0.0000 -170157.7328 0.0000 -170157.7328 -170157.7328 0.0000 7311.4277 -1817.8670 942428.8637 7311.4277 -1817.8670 PRESSURE: 366 7224.11 40.196 29.6359 27.4103 8066.04 -11.8945 45.975 -24.4783 6850.79 GPRESSURE: 366 -1939.39 -94.1781 99.7711 -33.7014 -1349.6 92.2092 145.561 105.565 -2011.1 ENERGY: 366 693.1482 5965.5625 13824.1249 54.2806 -187377.5273 -3576.5404 30.6992 0.0000 0.0000 -170386.2523 0.0000 -170386.2523 -170386.2523 0.0000 7380.3097 -1766.6955 942428.8637 7380.3097 -1766.6955 PRESSURE: 367 7290.47 42.8646 28.3501 30.0316 8146.82 5.39334 44.5637 -7.42035 6884.97 GPRESSURE: 367 -1891.65 -115.93 88.4298 -35.8966 -1278.06 110.473 137.517 133.383 -1997.2 ENERGY: 367 1051.8960 5992.6673 13812.5015 53.4906 -187696.0552 -3550.8316 30.7573 0.0000 0.0000 -170305.5741 0.0000 -170305.5741 -170305.5741 0.0000 7440.7544 -1722.3023 942428.8637 7440.7544 -1722.3023 LINE MINIMIZER BRACKET: DX 0.000594238 0.000594238 DU -228.52 80.6782 DUDX -643660 -125418 396897 PRESSURE: 368 7240.1 41.0057 29.2405 28.2076 8087.24 -8.06506 45.5497 -20.7041 6859.29 GPRESSURE: 368 -1927.95 -98.2421 97.4445 -34.0052 -1330.99 96.1437 143.669 111.597 -2007.56 ENERGY: 368 757.3370 5968.5613 13821.2799 54.0736 -187454.9261 -3572.2800 30.7124 0.0000 0.0000 -170395.2419 0.0000 -170395.2419 -170395.2419 0.0000 7395.5413 -1755.5005 942428.8637 7395.5413 -1755.5005 LINE MINIMIZER BRACKET: DX 0.000142673 0.000451566 DU -8.98958 89.6678 DUDX -125418 -558.951 396897 LINE MINIMIZER REDUCING GRADIENT FROM 1.73457e+06 TO 1734.57 PRESSURE: 369 7218.25 46.4947 -1.04731 33.6782 8034.25 -24.7451 15.0377 -37.6728 6851.78 GPRESSURE: 369 -2026.1 -79.5171 68.4927 -25.1394 -1453.35 73.2007 105.005 90.4043 -2047.41 ENERGY: 369 568.0445 5940.1117 13807.6672 54.6668 -187896.0329 -3555.4800 30.7900 0.0000 0.0000 -171050.2326 0.0000 -171050.2326 -171050.2326 0.0000 7368.0929 -1842.2850 942428.8637 7368.0929 -1842.2850 PRESSURE: 370 7189.16 53.6639 -31.8303 40.827 7966.96 -39.1384 -15.9687 -52.3543 6842.36 GPRESSURE: 370 -2130.57 -62.2264 37.7879 -14.5336 -1588 52.4064 65.4775 72.3113 -2088.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 596.5602 5957.7061 13794.8503 55.4275 -188323.2311 -3516.7531 30.8801 0.0000 0.0000 -171404.5600 0.0000 -171404.5600 -171404.5600 0.0000 7332.8242 -1935.5404 942428.8637 7332.8242 -1935.5404 PRESSURE: 371 7153.31 62.868 -62.1684 50.0127 7885.65 -51.0134 -46.5301 -64.5177 6832.01 GPRESSURE: 371 -2241.05 -45.2986 6.58458 -1.89721 -1734.87 33.8077 26.0934 57.2691 -2128.51 ENERGY: 371 840.8540 6022.7859 13782.8125 56.3927 -188735.6188 -3454.4210 30.9827 0.0000 0.0000 -171456.2122 0.0000 -171456.2122 -171456.2122 0.0000 7290.3209 -2034.8092 942428.8637 7290.3209 -2034.8092 PRESSURE: 372 7111.84 74.5153 -90.7849 61.6407 7790.68 -60.0535 -75.3704 -73.8445 6822.04 GPRESSURE: 372 -2356.56 -27.9202 -23.6361 13.0105 -1893.6 17.5457 -11.9158 45.4286 -2167.57 ENERGY: 372 1298.5068 6136.6726 13771.5431 57.6169 -189132.1574 -3365.6287 31.0979 0.0000 0.0000 -171202.3489 0.0000 -171202.3489 -171202.3489 0.0000 7241.5218 -2139.2452 942428.8637 7241.5218 -2139.2452 LINE MINIMIZER BRACKET: DX 0.000463977 0.000463977 DU -51.6522 253.863 DUDX -439315 214189 873174 PRESSURE: 373 7165.79 59.5958 -52.3053 46.7471 7913.93 -47.4036 -36.5937 -60.8128 6835.45 GPRESSURE: 373 -2204.05 -50.8877 16.8446 -6.2952 -1685.19 39.6893 38.9772 61.8696 -2115.27 ENERGY: 373 736.7820 5995.9574 13786.6862 56.0497 -188601.4606 -3477.6938 30.9475 0.0000 0.0000 -171472.7316 0.0000 -171472.7316 -171472.7316 0.0000 7305.0560 -2001.5007 942428.8637 7305.0560 -2001.5007 LINE MINIMIZER BRACKET: DX 0.000311328 0.000152649 DU -68.1716 16.5194 DUDX -439315 -1604.72 214189 LINE MINIMIZER REDUCING GRADIENT FROM 1.78226e+06 TO 1782.26 PRESSURE: 374 7261.68 58.7215 -7.52349 45.8778 8050.36 -40.5984 7.87948 -54.3738 6926.08 GPRESSURE: 374 -2164.12 -34.8744 64.2573 -7.65758 -1609.29 38.1358 85.1028 57.1675 -2058.85 ENERGY: 374 541.1862 5928.0530 13768.5543 55.5270 -189107.9280 -3425.4835 31.1050 0.0000 0.0000 -172208.9860 0.0000 -172208.9860 -172208.9860 0.0000 7412.7045 -1944.0878 942428.8637 7412.7045 -1944.0878 PRESSURE: 375 7344.2 58.6193 33.2122 45.7804 8167.11 -28.4758 48.3056 -42.618 7008.54 GPRESSURE: 375 -2136.47 -21.5268 105.529 -8.45966 -1551.09 41.9457 126.149 58.0502 -2009.41 ENERGY: 375 697.0983 5926.1581 13751.5174 55.2008 -189592.5246 -3342.5249 31.2816 0.0000 0.0000 -172473.7934 0.0000 -172473.7934 -172473.7934 0.0000 7506.6140 -1898.9892 942428.8637 7506.6140 -1898.9892 PRESSURE: 376 7413.34 59.7908 69.5906 46.9557 8264.38 -11.1779 84.375 -25.6865 7082.88 GPRESSURE: 376 -2121.03 -8.95295 140.762 -8.22187 -1510.66 50.8232 161.875 64.1294 -1966.94 ENERGY: 376 1204.1719 5989.6881 13735.5968 55.0689 -190053.5887 -3228.7133 31.4773 0.0000 0.0000 -172266.2989 0.0000 -172266.2989 -172266.2989 0.0000 7586.8674 -1866.2111 942428.8637 7586.8674 -1866.2111 LINE MINIMIZER BRACKET: DX 0.000545265 0.000545265 DU -264.807 207.494 DUDX -918907 -54276.5 811134 PRESSURE: 377 7351.7 58.6726 37.0602 45.8341 8177.7 -26.9715 52.124 -41.1497 7016.33 GPRESSURE: 377 -2134.38 -20.2679 109.343 -8.48246 -1546.25 42.6276 129.965 58.4217 -2004.85 ENERGY: 377 732.0056 5929.5494 13749.8732 55.1789 -189639.6592 -3332.5542 31.3003 0.0000 0.0000 -172474.3061 0.0000 -172474.3061 -172474.3061 0.0000 7515.2440 -1895.1586 942428.8637 7515.2440 -1895.1586 LINE MINIMIZER BRACKET: DX 5.45265e-05 0.000490738 DU -0.512755 208.007 DUDX -54276.5 32049.4 811134 PRESSURE: 378 7348.82 58.6499 35.5797 45.8115 8173.63 -27.5596 50.654 -41.7234 7013.34 GPRESSURE: 378 -2135.16 -20.7596 107.883 -8.47198 -1548.09 42.364 128.49 58.2658 -2006.59 ENERGY: 378 718.0916 5928.1514 13750.5068 55.1871 -189621.3707 -3336.4463 31.2930 0.0000 0.0000 -172474.5872 0.0000 -172474.5872 -172474.5872 0.0000 7511.9315 -1896.6142 942428.8637 7511.9315 -1896.6142 LINE MINIMIZER BRACKET: DX 3.3448e-05 2.10785e-05 DU -0.793773 0.281018 DUDX -54276.5 -1402.62 32049.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.52783e+06 TO 1527.83 PRESSURE: 379 7309.22 60.836 -13.5751 48.0451 8083.86 -56.7165 1.07955 -71.288 6967.04 GPRESSURE: 379 -2206.1 -8.62108 64.4335 -6.9644 -1674.71 9.07181 86.7834 27.7133 -2086.86 ENERGY: 379 552.9352 5863.8297 13732.9160 56.1851 -190201.6890 -3209.9568 31.5357 0.0000 0.0000 -173174.2441 0.0000 -173174.2441 -173174.2441 0.0000 7453.3764 -1989.2237 942428.8637 7453.3764 -1989.2237 PRESSURE: 380 7245.04 71.1161 -65.8998 58.3734 7965.19 -74.2354 -51.6649 -89.2132 6913.18 GPRESSURE: 380 -2304.22 6.73169 13.1735 3.51546 -1834.9 -18.8277 39.3778 5.10422 -2178.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 883.9797 5885.7067 13716.6452 57.5064 -190757.5607 -3043.1464 31.8014 0.0000 0.0000 -173225.0676 0.0000 -173225.0676 -173225.0676 0.0000 7374.4715 -2105.9450 942428.8637 7374.4715 -2105.9450 PRESSURE: 381 7157.01 88.6013 -120.86 75.9065 7817.56 -81.1308 -107.045 -96.5166 6852.05 GPRESSURE: 381 -2423.12 30.3988 -40.5569 21.8524 -2013.81 -30.7496 -12.0091 -2.08642 -2270.82 ENERGY: 381 1700.5140 5996.5926 13701.7174 59.2200 -191286.6340 -2836.0707 32.0903 0.0000 0.0000 -172632.5704 0.0000 -172632.5704 -172632.5704 0.0000 7275.5376 -2235.9173 942428.8637 7275.5376 -2235.9173 LINE MINIMIZER BRACKET: DX 0.000671298 0.000671298 DU -50.8236 592.497 DUDX -558077 404329 1.3558e+06 PRESSURE: 382 7275.04 65.8479 -43.472 53.0847 8018.7 -68.1982 -29.0604 -83.0055 6936.86 GPRESSURE: 382 -2261.08 -1.54203 34.5028 -1.76203 -1767.25 -10.8039 59.6359 11.2128 -2141.47 ENERGY: 382 684.5806 5865.8975 13723.3398 56.9071 -190526.2617 -3118.2628 31.6867 0.0000 0.0000 -173282.1128 0.0000 -173282.1128 -173282.1128 0.0000 7410.1992 -2056.6000 942428.8637 7410.1992 -2056.6000 LINE MINIMIZER BRACKET: DX 0.000388586 0.000282712 DU -107.869 57.0452 DUDX -558077 -377.33 404329 LINE MINIMIZER REDUCING GRADIENT FROM 1.31816e+06 TO 1318.16 PRESSURE: 383 7313.47 60.5102 -16.6255 47.8342 8106.07 -52.8398 -2.65191 -67.9852 6965.93 GPRESSURE: 383 -2202.53 -10.4938 62.1194 -7.74466 -1668.09 4.6545 90.908 32.6202 -2134 ENERGY: 383 533.8055 5772.8213 13707.5686 56.5775 -191005.9587 -2988.8922 31.9366 0.0000 0.0000 -173892.1415 0.0000 -173892.1415 -173892.1415 0.0000 7461.8232 -2001.5402 942428.8637 7461.8232 -2001.5402 PRESSURE: 384 7344.95 57.641 10.2741 45.0527 8169.99 -30.9038 23.8099 -46.3861 6987.51 GPRESSURE: 384 -2150.89 -16.8373 89.3372 -11.1761 -1591.01 26.2802 121.666 60.1621 -2132.88 ENERGY: 384 669.4606 5758.2886 13692.9413 56.4050 -191470.9915 -2834.4305 32.2034 0.0000 0.0000 -174096.1231 0.0000 -174096.1231 -174096.1231 0.0000 7500.8187 -1958.2607 942428.8637 7500.8187 -1958.2607 PRESSURE: 385 7369.87 57.2412 36.6345 44.7394 8210.65 -2.69746 49.7318 -18.5177 7001.41 GPRESSURE: 385 -2105.63 -20.4187 115.566 -11.9929 -1535.9 53.5543 151.381 93.4099 -2137.98 ENERGY: 385 1092.0262 5819.2740 13679.5317 56.3806 -191919.9701 -2654.6435 32.4870 0.0000 0.0000 -173894.9142 0.0000 -173894.9142 -173894.9142 0.0000 7527.3080 -1926.5022 942428.8637 7527.3080 -1926.5022 LINE MINIMIZER BRACKET: DX 0.00061703 0.00061703 DU -203.982 201.209 DUDX -659716 -2260.3 653841 PRESSURE: 386 7347.73 57.4801 12.9314 44.9002 8175.1 -28.3701 26.4242 -43.8872 6989.26 GPRESSURE: 386 -2146.08 -17.3288 92.0071 -11.384 -1584.52 28.7541 124.681 63.2253 -2133.09 ENERGY: 386 698.7923 5761.0079 13691.5454 56.3960 -191516.5492 -2817.6058 32.2310 0.0000 0.0000 -174094.1823 0.0000 -174094.1823 -174094.1823 0.0000 7504.0289 -1954.5626 942428.8637 7504.0289 -1954.5626 LINE MINIMIZER BRACKET: DX 0.00061703 6.1703e-05 DU -203.982 1.94087 DUDX -659716 -2260.3 63237 PRESSURE: 387 7345.23 57.6168 10.5355 45.0302 8170.52 -30.6566 24.0667 -46.1429 6987.7 GPRESSURE: 387 -2150.4 -16.8915 89.6049 -11.2012 -1590.35 26.5236 121.963 60.4631 -2132.88 ENERGY: 387 672.2588 5758.5002 13692.8022 56.4041 -191475.4588 -2832.7639 32.2061 0.0000 0.0000 -174096.0512 0.0000 -174096.0512 -174096.0512 0.0000 7501.1495 -1957.8740 942428.8637 7501.1495 -1957.8740 LINE MINIMIZER BRACKET: DX 0.00061703 6.1703e-06 DU -203.982 0.0718979 DUDX -659716 -2260.3 4119.42 PRESSURE: 388 7344.99 57.6366 10.298 45.0483 8170.05 -30.8822 23.8337 -46.3648 6987.54 GPRESSURE: 388 -2150.83 -16.8423 89.3691 -11.179 -1590.94 26.3045 121.694 60.1881 -2132.86 ENERGY: 388 669.7333 5758.2831 13692.9284 56.4049 -191471.3508 -2834.2629 32.2037 0.0000 0.0000 -174096.0603 0.0000 -174096.0603 -174096.0603 0.0000 7500.8574 -1958.2092 942428.8637 7500.8574 -1958.2092 LINE MINIMIZER BRACKET: DX 0.00061703 6.1703e-07 DU -203.982 0.0628636 DUDX -659716 -2260.3 -1792.26 PRESSURE: 389 7344.95 57.6347 10.2716 45.0464 8170 -30.9074 23.8071 -46.3896 6987.52 GPRESSURE: 389 -2150.88 -16.84 89.3438 -11.1792 -1591 26.2809 121.663 60.159 -2132.86 ENERGY: 389 669.4541 5758.2593 13692.9425 56.4050 -191470.8953 -2834.4366 32.2034 0.0000 0.0000 -174096.0675 0.0000 -174096.0675 -174096.0675 0.0000 7500.8225 -1958.2495 942428.8637 7500.8225 -1958.2495 LINE MINIMIZER REDUCING GRADIENT FROM 1.24514e+06 TO 1245.14 PRESSURE: 390 7319.63 50.8491 -14.93 38.3639 8103.14 -46.7703 -1.76569 -62.4737 6958.88 GPRESSURE: 390 -2187.61 -26.7172 64.2195 -20.3089 -1670.33 10.5886 99.1257 46.6555 -2183.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 539.2580 5739.5105 13683.2458 56.6968 -191873.1560 -2709.8674 32.4299 0.0000 0.0000 -174531.8823 0.0000 -174531.8823 -174531.8823 0.0000 7460.5495 -2013.9716 942428.8637 7460.5495 -2013.9716 PRESSURE: 391 7291.27 45.8302 -40.7006 33.4475 8009.44 -56.4415 -27.906 -72.3663 6926.23 GPRESSURE: 391 -2227.16 -34.6677 38.2823 -27.8468 -1775.85 0.579628 75.793 38.79 -2238.51 ENERGY: 391 653.0290 5764.5164 13674.1374 57.0780 -192267.2190 -2571.9090 32.6669 0.0000 0.0000 -174657.7003 0.0000 -174657.7003 -174657.7003 0.0000 7408.9821 -2080.5064 942428.8637 7408.9821 -2080.5064 PRESSURE: 392 7260.18 42.5445 -66.9195 30.2654 7888.87 -59.8782 -54.4951 -76.0234 6889.97 GPRESSURE: 392 -2269.25 -40.756 11.6616 -33.8491 -1907.55 -3.69559 51.7847 36.6655 -2296.01 ENERGY: 392 1009.6515 5835.2785 13665.6233 57.5793 -192652.4432 -2420.0315 32.9144 0.0000 0.0000 -174471.4277 0.0000 -174471.4277 -174471.4277 0.0000 7346.3415 -2157.6035 942428.8637 7346.3415 -2157.6035 LINE MINIMIZER BRACKET: DX 0.000473919 0.000473919 DU -125.818 186.273 DUDX -592942 64076.1 725762 PRESSURE: 393 7294.24 46.2549 -38.102 33.8612 8020.02 -55.7592 -25.2702 -71.6617 6929.67 GPRESSURE: 393 -2223.09 -33.9543 40.9118 -27.1641 -1764.11 1.32482 78.1587 39.3223 -2232.9 ENERGY: 393 630.6929 5759.9667 13675.0223 57.0352 -192228.1337 -2586.3222 32.6427 0.0000 0.0000 -174659.0961 0.0000 -174659.0961 -174659.0961 0.0000 7414.6451 -2073.3674 942428.8637 7414.6451 -2073.3674 LINE MINIMIZER BRACKET: DX 0.000426527 4.73919e-05 DU -127.214 1.39585 DUDX -592942 -1912.14 64076.1 PRESSURE: 394 7293.94 46.2065 -38.3604 33.8149 8018.97 -55.8287 -25.5331 -71.7337 6929.33 GPRESSURE: 394 -2223.5 -34.0317 40.6515 -27.2376 -1765.28 1.25142 77.924 39.2674 -2233.47 ENERGY: 394 632.8162 5760.3986 13674.9336 57.0394 -192232.0381 -2584.8980 32.6451 0.0000 0.0000 -174659.1031 0.0000 -174659.1031 -174659.1031 0.0000 7414.0788 -2074.0813 942428.8637 7414.0788 -2074.0813 LINE MINIMIZER BRACKET: DX 4.73919e-06 4.26527e-05 DU -0.00704238 1.40289 DUDX -1912.14 4677.75 64076.1 PRESSURE: 395 7294.05 46.2254 -38.2649 33.8334 8019.37 -55.8023 -25.4354 -71.7061 6929.46 GPRESSURE: 395 -2223.34 -34.0019 40.7491 -27.2091 -1764.84 1.2804 78.0102 39.2877 -2233.25 ENERGY: 395 632.0076 5760.2342 13674.9673 57.0378 -192230.5642 -2585.4348 32.6442 0.0000 0.0000 -174659.1078 0.0000 -174659.1078 -174659.1078 0.0000 7414.2948 -2073.8094 942428.8637 7414.2948 -2073.8094 LINE MINIMIZER BRACKET: DX 2.94087e-06 1.79832e-06 DU -0.0117334 0.00469101 DUDX -1912.14 2176.56 4677.75 PRESSURE: 396 7294.08 46.2277 -38.2341 33.8352 8019.48 -55.7947 -25.4039 -71.6985 6929.5 GPRESSURE: 396 -2223.3 -33.9969 40.7788 -27.2037 -1764.71 1.28771 78.0399 39.2932 -2233.19 ENERGY: 396 631.7749 5760.1869 13674.9770 57.0374 -192230.1741 -2585.5927 32.6440 0.0000 0.0000 -174659.1467 0.0000 -174659.1467 -174659.1467 0.0000 7414.3523 -2073.7360 942428.8637 7414.3523 -2073.7360 LINE MINIMIZER BRACKET: DX 2.42184e-06 5.19028e-07 DU -0.050571 0.0388376 DUDX -1912.14 1455.95 2176.56 PRESSURE: 397 7294.09 46.2283 -38.2219 33.8364 8019.54 -55.7935 -25.3916 -71.697 6929.52 GPRESSURE: 397 -2223.28 -33.9937 40.7901 -27.2019 -1764.65 1.28901 78.0501 39.2943 -2233.16 ENERGY: 397 631.6664 5760.1648 13674.9815 57.0371 -192229.9516 -2585.6693 32.6438 0.0000 0.0000 -174659.1272 0.0000 -174659.1272 -174659.1272 0.0000 7414.3835 -2073.6972 942428.8637 7414.3835 -2073.6972 LINE MINIMIZER BRACKET: DX 2.42184e-07 5.19028e-07 DU -0.0195015 0.0388376 DUDX 1118.75 1455.95 2176.56 PRESSURE: 398 7294.08 46.228 -38.2343 33.8353 8019.48 -55.7947 -25.4039 -71.6987 6929.5 GPRESSURE: 398 -2223.3 -33.9967 40.7787 -27.2037 -1764.71 1.28771 78.0399 39.293 -2233.19 ENERGY: 398 631.7749 5760.1868 13674.9770 57.0374 -192230.1738 -2585.5927 32.6440 0.0000 0.0000 -174659.1464 0.0000 -174659.1464 -174659.1464 0.0000 7414.3517 -2073.7365 942428.8637 7414.3517 -2073.7365 LINE MINIMIZER REDUCING GRADIENT FROM 923035 TO 923.035 PRESSURE: 399 7378.67 51.3248 -50.4761 39.0736 8154.86 -65.9054 -38.0462 -81.9701 6998.63 GPRESSURE: 399 -2168.51 -28.4173 25.7064 -22.8364 -1661.75 -10.9121 66.3066 28.0522 -2187.46 ENERGY: 399 540.0509 5720.6112 13666.1422 56.4326 -192592.5208 -2481.0258 32.8736 0.0000 0.0000 -175057.4362 0.0000 -175057.4362 -175057.4362 0.0000 7510.7182 -2005.9068 942428.8637 7510.7182 -2005.9068 LDB: ============= START OF LOAD BALANCING ============== 16.8372 LDB: Largest compute 6446 load 0.044010 is 18.0% of average load 0.243877 LDB: Average compute 0.005188 is 2.1% of average load 0.243877 LDB: TIME 16.8408 LOAD: AVG 0.243877 MAX 0.292651 PROXIES: TOTAL 1180 MAXPE 14 MAXPATCH 8 None MEM: 249.344 MB LDB: TIME 16.8412 LOAD: AVG 0.243877 MAX 0.292651 PROXIES: TOTAL 1180 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 249.344 MB LDB: TIME 16.8413 LOAD: AVG 0.243877 MAX 0.292651 PROXIES: TOTAL 1180 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 249.344 MB LDB: ============== END OF LOAD BALANCING =============== 16.8432 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.8479 PRESSURE: 400 7463.13 56.7822 -62.2418 44.6726 8270.45 -72.6619 -50.2133 -88.8884 7066.72 GPRESSURE: 400 -2116.28 -22.6876 9.85274 -15.8419 -1576.94 -20.2372 52.7672 16.2425 -2143.21 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00396534 s/step 0.0229476 days/ns 249.176 MB memory TIMING: 400 CPU: 1.84835, 0.00425284/step Wall: 1.84835, 0.00425284/step, 0.00189015 hours remaining, 249.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 606.9147 5707.9622 13657.7774 55.9327 -192948.0015 -2366.6580 33.1115 0.0000 0.0000 -175252.9608 0.0000 -175252.9608 -175252.9608 0.0000 7600.1013 -1945.4757 942428.8637 7600.1013 -1945.4757 PRESSURE: 401 7547.49 62.621 -73.561 50.6533 8366.37 -76.1443 -61.9331 -92.5323 7133.79 GPRESSURE: 401 -2061.65 -15.7636 -5.02781 -10.589 -1512.26 -26.1972 41.2981 11.2547 -2098.18 ENERGY: 401 833.5098 5720.7282 13649.8819 55.5242 -193296.1851 -2242.2502 33.3578 0.0000 0.0000 -175245.4334 0.0000 -175245.4334 -175245.4334 0.0000 7682.5517 -1890.6962 942428.8637 7682.5517 -1890.6962 LINE MINIMIZER BRACKET: DX 0.000541352 0.000541352 DU -195.525 7.5274 DUDX -548579 -173793 201479 PRESSURE: 402 7502.19 59.4466 -67.5334 47.4022 8317.29 -74.682 -55.6905 -90.9833 7097.9 GPRESSURE: 402 -2090.99 -19.5537 2.9558 -13.4573 -1544.64 -23.3788 47.4502 13.5447 -2122.32 ENERGY: 402 691.8987 5710.7948 13654.0640 55.7328 -193110.1019 -2310.3272 33.2245 0.0000 0.0000 -175274.7144 0.0000 -175274.7144 -175274.7144 0.0000 7639.1294 -1919.3168 942428.8637 7639.1294 -1919.3168 LINE MINIMIZER BRACKET: DX 0.000250624 0.000290728 DU -21.7535 29.2809 DUDX -173793 -139.067 201479 LINE MINIMIZER REDUCING GRADIENT FROM 1.49706e+06 TO 1497.06 PRESSURE: 403 7539.12 54.3383 -45.8492 42.5085 8315.49 -69.0593 -34.5439 -85.5515 7154.41 GPRESSURE: 403 -2121.75 -20.8779 21.1828 -19.8324 -1611.5 -20.4698 72.4065 20.1285 -2099.92 ENERGY: 403 537.2205 5688.7489 13643.1795 55.6171 -193629.8842 -2157.1972 33.5655 0.0000 0.0000 -175828.7500 0.0000 -175828.7500 -175828.7500 0.0000 7669.6730 -1944.3916 942428.8637 7669.6730 -1944.3916 PRESSURE: 404 7574.01 49.1007 -23.7061 37.4849 8290.84 -59.7071 -12.9397 -76.3881 7210.3 GPRESSURE: 404 -2153.47 -22.1086 39.4047 -26.4064 -1700.28 -14.224 97.32 30.0602 -2077.03 ENERGY: 404 594.6880 5707.2286 13633.0410 55.6352 -194135.5656 -1986.1938 33.9207 0.0000 0.0000 -176097.2459 0.0000 -176097.2459 -176097.2459 0.0000 7691.7193 -1976.9285 942428.8637 7691.7193 -1976.9285 PRESSURE: 405 7607.21 43.7546 -1.11512 32.3517 8243.52 -46.5388 9.1148 -63.4107 7266.1 GPRESSURE: 405 -2185.76 -23.2695 57.5986 -33.2205 -1810.69 -4.54812 122.189 43.4712 -2053.04 ENERGY: 405 862.3482 5768.7292 13623.6607 55.8098 -194626.2463 -1796.3032 34.2902 0.0000 0.0000 -176077.7114 0.0000 -176077.7114 -176077.7114 0.0000 7705.6119 -2016.4976 942428.8637 7705.6119 -2016.4976 LINE MINIMIZER BRACKET: DX 0.00046482 0.00046482 DU -268.496 19.5345 DUDX -885784 -269435 352253 PRESSURE: 406 7588.54 46.8032 -13.9936 35.28 8273.15 -54.4916 -3.45868 -71.2559 7234.41 GPRESSURE: 406 -2167.41 -22.6156 47.2719 -29.321 -1745.39 -10.4689 108.078 35.4121 -2066.84 ENERGY: 406 684.7806 5728.3902 13628.8905 55.6897 -194349.6936 -1906.4473 34.0788 0.0000 0.0000 -176124.3112 0.0000 -176124.3112 -176124.3112 0.0000 7698.6973 -1993.2154 942428.8637 7698.6973 -1993.2154 LINE MINIMIZER BRACKET: DX 0.00020105 0.000263769 DU -27.0653 46.5997 DUDX -269435 -1246.55 352253 LINE MINIMIZER REDUCING GRADIENT FROM 1.39632e+06 TO 1396.32 PRESSURE: 407 7666.05 51.5489 -57.1912 40.2732 8413.34 -69.6593 -47.1925 -86.6021 7289.7 GPRESSURE: 407 -2123.77 -21.8074 3.95425 -30.3539 -1639.02 -26.6119 65.6048 23.3359 -2038.65 ENERGY: 407 532.5683 5668.3445 13618.8856 55.5178 -194850.9174 -1723.4404 34.4657 0.0000 0.0000 -176664.5759 0.0000 -176664.5759 -176664.5759 0.0000 7789.6976 -1933.8120 942428.8637 7789.6976 -1933.8120 PRESSURE: 408 7737.87 58.601 -100.991 47.5723 8533.35 -79.0559 -91.5289 -96.1768 7342.7 GPRESSURE: 408 -2084.74 -18.6026 -40.3736 -29.1686 -1551.44 -37.6072 22.2968 16.5382 -2011.27 ENERGY: 408 609.8463 5651.1283 13609.6839 55.4520 -195334.6627 -1520.3047 34.8678 0.0000 0.0000 -176893.9891 0.0000 -176893.9891 -176893.9891 0.0000 7871.3071 -1882.4819 942428.8637 7871.3071 -1882.4819 PRESSURE: 409 7804.44 67.863 -145.161 57.082 8633.5 -82.7342 -136.235 -100.035 7393.85 GPRESSURE: 409 -2049.8 -13.0859 -85.447 -25.8296 -1482.22 -43.532 -21.5979 14.9233 -1984.13 ENERGY: 409 917.1777 5675.5809 13601.2789 55.4789 -195800.0867 -1295.7764 35.2852 0.0000 0.0000 -176811.0615 0.0000 -176811.0615 -176811.0615 0.0000 7943.9309 -1838.7144 942428.8637 7943.9309 -1838.7144 LINE MINIMIZER BRACKET: DX 0.000497744 0.000497744 DU -229.413 82.9276 DUDX -774080 -148380 480128 PRESSURE: 410 7754 60.5853 -111.377 49.6143 8558.71 -80.4445 -102.041 -97.6071 7354.9 GPRESSURE: 410 -2076.17 -17.5058 -50.9394 -28.5751 -1533.5 -39.4615 11.9945 15.6789 -2004.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 661.5147 5653.1713 13607.6330 55.4504 -195445.9646 -1469.4016 34.9647 0.0000 0.0000 -176902.6321 0.0000 -176902.6321 -176902.6321 0.0000 7889.2016 -1871.5140 942428.8637 7889.2016 -1871.5140 LINE MINIMIZER BRACKET: DX 0.000117235 0.000380509 DU -8.64297 91.5706 DUDX -148380 -638.485 480128 LINE MINIMIZER REDUCING GRADIENT FROM 1.2876e+06 TO 1287.6 PRESSURE: 411 7796.96 42.7577 -77.5004 32.1344 8535.75 -68.7183 -68.8209 -86.0776 7401.96 GPRESSURE: 411 -2054.03 -39.9549 -14.3322 -53.2996 -1571.53 -23.3544 46.5037 31.4446 -1984.27 ENERGY: 411 525.5840 5613.6582 13594.8677 55.7271 -196052.7618 -1239.1119 35.4532 0.0000 0.0000 -177466.5833 0.0000 -177466.5833 -177466.5833 0.0000 7911.5570 -1869.9453 942428.8637 7911.5570 -1869.9453 PRESSURE: 412 7834.81 28.2383 -47.4216 17.9617 8484.27 -47.8951 -39.3986 -65.4496 7439.9 GPRESSURE: 412 -2035.83 -59.0201 17.9669 -74.7262 -1636.47 1.35506 76.5853 55.8824 -1970.69 ENERGY: 412 738.9950 5639.8394 13583.3000 56.2145 -196632.7650 -979.7230 35.9639 0.0000 0.0000 -177558.1751 0.0000 -177558.1751 -177558.1751 0.0000 7919.6598 -1880.9962 942428.8637 7919.6598 -1880.9962 PRESSURE: 413 7868 17.1515 -21.3332 7.22281 8404.87 -18.0001 -13.9675 -35.7482 7469.49 GPRESSURE: 413 -2020.87 -74.4622 45.7634 -92.6376 -1727.61 34.5784 102.097 88.9484 -1963.23 ENERGY: 413 1299.7784 5733.9806 13572.9713 56.9837 -197184.4800 -689.5098 36.4968 0.0000 0.0000 -177173.7790 0.0000 -177173.7790 -177173.7790 0.0000 7914.1205 -1903.9064 942428.8637 7914.1205 -1903.9064 LINE MINIMIZER BRACKET: DX 0.000620379 0.000620379 DU -91.5918 384.396 DUDX -529680 234645 1.00448e+06 PRESSURE: 414 7823.7 32.3291 -56.2346 21.9462 8503.06 -55.2544 -48.0101 -72.7486 7429.2 GPRESSURE: 414 -2041.03 -53.5331 8.5218 -68.5104 -1613.74 -7.13449 67.8248 47.4356 -1974.14 ENERGY: 414 636.4394 5624.6691 13586.7215 56.0393 -196457.6096 -1062.5277 35.8048 0.0000 0.0000 -177580.4632 0.0000 -177580.4632 -177580.4632 0.0000 7918.6541 -1876.3008 942428.8637 7918.6541 -1876.3008 LINE MINIMIZER BRACKET: DX 0.000429985 0.000190394 DU -113.88 22.2881 DUDX -529680 -818.349 234645 LINE MINIMIZER REDUCING GRADIENT FROM 1.01128e+06 TO 1011.28 PRESSURE: 415 7857.94 40.384 -78.822 30.352 8616.45 -77.644 -71.1481 -95.2302 7451.72 GPRESSURE: 415 -2006.86 -47.6193 -7.86892 -66.8054 -1499.9 -21.8832 50.2193 28.6396 -1975.25 ENERGY: 415 527.4400 5573.2784 13577.0952 56.3816 -196958.4331 -864.9776 36.2491 0.0000 0.0000 -178052.9662 0.0000 -178052.9662 -178052.9662 0.0000 7975.3674 -1827.3390 942428.8637 7975.3674 -1827.3390 PRESSURE: 416 7887.82 53.8804 -103.146 44.1997 8703.71 -91.6556 -96.0226 -109.333 7466.89 GPRESSURE: 416 -1975.61 -36.1897 -26.8752 -59.5278 -1411.71 -29.0591 29.9471 17.473 -1982.22 ENERGY: 416 702.4525 5582.4896 13568.5048 56.9005 -197438.4099 -645.7129 36.7097 0.0000 0.0000 -178137.0656 0.0000 -178137.0656 -178137.0656 0.0000 8019.4761 -1789.8446 942428.8637 8019.4761 -1789.8446 PRESSURE: 417 7914.09 72.6556 -128.789 63.3252 8764.96 -97.4162 -122.215 -115.186 7475.22 GPRESSURE: 417 -1946.31 -19.4906 -48.0129 -46.8491 -1348.82 -28.7767 7.41962 13.7753 -1994.59 ENERGY: 417 1159.8993 5650.7916 13560.9405 57.5821 -197896.5822 -403.5156 37.1867 0.0000 0.0000 -177833.6977 0.0000 -177833.6977 -177833.6977 0.0000 8051.4240 -1763.2423 942428.8637 8051.4240 -1763.2423 LINE MINIMIZER BRACKET: DX 0.000659389 0.000659389 DU -84.0993 303.368 DUDX -422137 166618 752827 PRESSURE: 418 7879.77 49.5098 -96.1018 39.7282 8681.64 -88.5302 -88.8223 -106.183 7463.34 GPRESSURE: 418 -1984.2 -39.9828 -21.2461 -62.1418 -1434.08 -27.7905 35.9272 19.8684 -1979.65 ENERGY: 418 624.1120 5573.7530 13570.8342 56.7366 -197304.5412 -710.0767 36.5776 0.0000 0.0000 -178152.6046 0.0000 -178152.6046 -178152.6046 0.0000 8008.2541 -1799.3103 942428.8637 8008.2541 -1799.3103 LINE MINIMIZER BRACKET: DX 0.000472643 0.000186746 DU -99.6383 15.539 DUDX -422137 -151.486 166618 LINE MINIMIZER REDUCING GRADIENT FROM 960428 TO 960.428 PRESSURE: 419 7952.16 40.0416 -78.0608 30.6594 8668.96 -77.6255 -71.356 -95.2819 7528.52 GPRESSURE: 419 -1937.18 -51.4391 0.630794 -77.7041 -1471.67 -13.4347 56.6226 27.2375 -1936.92 ENERGY: 419 530.3843 5557.2438 13561.4803 56.6735 -197793.2906 -537.8278 37.0149 0.0000 0.0000 -178588.3216 0.0000 -178588.3216 -178588.3216 0.0000 8049.8793 -1781.9218 942428.8637 8049.8793 -1781.9218 PRESSURE: 420 8023.57 31.6149 -61.1031 22.6315 8629.68 -59.4966 -54.972 -77.1577 7588.46 GPRESSURE: 420 -1892.12 -61.6527 19.8522 -93.4567 -1538.59 9.16667 72.0981 36.7111 -1909.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 701.4236 5590.9422 13553.0941 56.8604 -198262.9272 -344.8804 37.4666 0.0000 0.0000 -178668.0208 0.0000 -178668.0208 -178668.0208 0.0000 8080.5696 -1780.1993 942428.8637 8080.5696 -1780.1993 PRESSURE: 421 8094.32 24.3363 -45.2352 15.7511 8564.06 -34.1926 -39.6782 -51.8583 7643.51 GPRESSURE: 421 -1844.6 -70.8034 38.3934 -106.89 -1627.58 36.4882 89.631 57.3154 -1874.52 ENERGY: 421 1135.3968 5676.8568 13545.6889 57.3844 -198712.6165 -130.4412 37.9327 0.0000 0.0000 -178389.7982 0.0000 -178389.7982 -178389.7982 0.0000 8100.6281 -1782.2353 942428.8637 8100.6281 -1782.2353 LINE MINIMIZER BRACKET: DX 0.000638282 0.000638282 DU -79.6992 278.223 DUDX -404022 155470 717869 PRESSURE: 422 8003.86 33.8421 -65.7034 24.748 8643.22 -65.2473 -59.4126 -82.907 7572.35 GPRESSURE: 422 -1905.18 -58.9032 14.4002 -89.5095 -1518.39 2.734 66.938 32.164 -1920.28 ENERGY: 422 627.5558 5576.4278 13555.3223 56.7797 -198134.5894 -400.4993 37.3399 0.0000 0.0000 -178681.6630 0.0000 -178681.6630 -178681.6630 0.0000 8073.1445 -1781.2825 942428.8637 8073.1445 -1781.2825 LINE MINIMIZER BRACKET: DX 0.000461291 0.000176991 DU -93.3414 13.6422 DUDX -404022 -79.848 155470 LINE MINIMIZER REDUCING GRADIENT FROM 939469 TO 939.469 PRESSURE: 423 8045.03 26.7945 -60.3924 18.0984 8747.02 -78.3137 -54.6411 -95.9202 7615.25 GPRESSURE: 423 -1903.17 -62.7227 21.038 -94.7599 -1455.48 -9.79709 68.2804 12.5661 -1903.05 ENERGY: 423 530.8901 5544.5612 13547.6958 56.5065 -198556.7139 -254.8326 37.7446 0.0000 0.0000 -179094.1484 0.0000 -179094.1484 -179094.1484 0.0000 8135.7647 -1753.8999 942428.8637 8135.7647 -1753.8999 PRESSURE: 424 8086.63 20.6052 -55.1889 12.3069 8831.62 -86.8579 -49.9759 -104.412 7657.13 GPRESSURE: 424 -1899.44 -65.8233 27.1665 -99.0614 -1410.58 -18.1088 69.2119 -2.56839 -1885.64 ENERGY: 424 614.7141 5547.9163 13540.8186 56.4233 -198962.8756 -91.6635 38.1610 0.0000 0.0000 -179256.5056 0.0000 -179256.5056 -179256.5056 0.0000 8191.7923 -1731.8869 942428.8637 8191.7923 -1731.8869 PRESSURE: 425 8128.8 15.3263 -50.1839 7.42468 8897.25 -90.9348 -45.5086 -108.435 7698.03 GPRESSURE: 425 -1893.81 -68.1039 32.6952 -102.345 -1383.44 -22.2399 69.6616 -13.294 -1867.9 ENERGY: 425 880.4471 5584.9767 13534.6952 56.4948 -199352.5582 89.4726 38.5891 0.0000 0.0000 -179167.8827 0.0000 -179167.8827 -179167.8827 0.0000 8241.3618 -1715.0489 942428.8637 8241.3618 -1715.0489 LINE MINIMIZER BRACKET: DX 0.000571973 0.000571973 DU -162.357 88.6229 DUDX -502839 -64912.9 374449 PRESSURE: 426 8092.82 19.7706 -54.4412 11.5302 8842.5 -87.7371 -49.3068 -105.283 7663.23 GPRESSURE: 426 -1898.73 -66.2097 28.0113 -99.6094 -1405.46 -18.9773 69.3069 -4.42408 -1883.04 ENERGY: 426 642.4665 5551.2988 13539.8673 56.4247 -199021.3993 -66.0709 38.2235 0.0000 0.0000 -179259.1895 0.0000 -179259.1895 -179259.1895 0.0000 8199.5161 -1729.0760 942428.8637 8199.5161 -1729.0760 LINE MINIMIZER BRACKET: DX 8.44383e-05 0.000487535 DU -2.68381 91.3067 DUDX -64912.9 -187.592 374449 LINE MINIMIZER REDUCING GRADIENT FROM 1.09787e+06 TO 1097.87 PRESSURE: 427 8177.43 27.9179 -75.0189 20.1207 8872.87 -80.7986 -70.4621 -98.2521 7724.12 GPRESSURE: 427 -1866 -53.5188 6.53047 -86.2633 -1421.84 -11.4002 38.8774 -8.29455 -1849.87 ENERGY: 427 529.8464 5530.9944 13532.0877 55.6977 -199474.3866 101.1490 38.6768 0.0000 0.0000 -179685.9348 0.0000 -179685.9348 -179685.9348 0.0000 8258.1439 -1712.5725 942428.8637 8258.1439 -1712.5725 PRESSURE: 428 8261.76 36.042 -94.6568 28.6881 8881.78 -71.0545 -90.676 -88.4138 7784.7 GPRESSURE: 428 -1832.24 -41.0649 -14.7833 -72.9364 -1458.49 -1.42287 8.67293 -9.44262 -1815.48 ENERGY: 428 629.2364 5549.5700 13525.0763 55.1603 -199907.5777 289.7512 39.1446 0.0000 0.0000 -179819.6389 0.0000 -179819.6389 -179819.6389 0.0000 8309.4133 -1702.0690 942428.8637 8309.4133 -1702.0690 PRESSURE: 429 8346.2 44.1649 -113.219 37.2521 8869.47 -58.4506 -109.816 -75.7154 7845.37 GPRESSURE: 429 -1797 -28.8472 -35.7186 -59.6234 -1515.11 11.0104 -21.0926 -7.81897 -1779.3 ENERGY: 429 938.4999 5609.2859 13518.8353 54.8431 -200320.4194 500.7510 39.6268 0.0000 0.0000 -179658.5775 0.0000 -179658.5775 -179658.5775 0.0000 8353.6822 -1697.1379 942428.8637 8353.6822 -1697.1379 LINE MINIMIZER BRACKET: DX 0.000521606 0.000521606 DU -133.704 161.061 DUDX -538064 24984.3 591452 PRESSURE: 430 8253.32 35.2334 -92.742 27.8333 8881.84 -72.1543 -88.7044 -89.5225 7778.64 GPRESSURE: 430 -1835.68 -42.3025 -12.6707 -74.2712 -1453.93 -2.52611 11.6864 -9.44362 -1818.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 609.8094 5545.8894 13525.7432 55.2049 -199865.1845 269.8928 39.0972 0.0000 0.0000 -179819.5476 0.0000 -179819.5476 -179819.5476 0.0000 8304.6025 -1702.8633 942428.8637 8304.6025 -1702.8633 LINE MINIMIZER BRACKET: DX 5.21606e-05 0.000521606 DU -0.0912776 161.061 DUDX -31568.5 24984.3 591452 PRESSURE: 431 8257.8 35.6677 -93.7658 28.2926 8881.82 -71.5726 -89.7585 -88.9365 7781.86 GPRESSURE: 431 -1833.86 -41.6421 -13.8012 -73.5567 -1456.34 -1.94131 10.0843 -9.44581 -1817.12 ENERGY: 431 619.8935 5547.7929 13525.3872 55.1809 -199887.8437 280.4352 39.1224 0.0000 0.0000 -179820.0316 0.0000 -179820.0316 -179820.0316 0.0000 8307.1631 -1702.4424 942428.8637 8307.1631 -1702.4424 LINE MINIMIZER BRACKET: DX 2.77874e-05 2.43732e-05 DU -0.483971 0.392693 DUDX -31568.5 -1495.39 24984.3 PRESSURE: 432 8258.21 35.7068 -93.8516 28.3332 8881.83 -71.5237 -89.846 -88.8861 7782.14 GPRESSURE: 432 -1833.69 -41.5831 -13.8969 -73.4956 -1456.55 -1.89166 9.94878 -9.44804 -1816.96 ENERGY: 432 620.8065 5547.9654 13525.3561 55.1788 -199889.7770 281.3649 39.1246 0.0000 0.0000 -179819.9807 0.0000 -179819.9807 -179819.9807 0.0000 8307.3939 -1702.4001 942428.8637 8307.3939 -1702.4001 LINE MINIMIZER BRACKET: DX 2.77874e-05 2.43732e-06 DU -0.483971 0.0508232 DUDX -31568.5 -1495.39 1142.58 PRESSURE: 433 8257.85 35.6724 -93.7724 28.2974 8881.82 -71.5706 -89.7655 -88.9339 7781.89 GPRESSURE: 433 -1833.84 -41.6354 -13.8086 -73.5491 -1456.36 -1.94084 10.0728 -9.4493 -1817.11 ENERGY: 433 619.9846 5547.8101 13525.3841 55.1807 -199888.0446 280.5291 39.1226 0.0000 0.0000 -179820.0333 0.0000 -179820.0333 -179820.0333 0.0000 8307.1867 -1702.4374 942428.8637 8307.1867 -1702.4374 LINE MINIMIZER BRACKET: DX 2.43732e-07 2.19359e-06 DU -0.00174833 0.0525716 DUDX -1495.39 -1231.46 1142.58 PRESSURE: 434 8257.89 35.674 -93.7808 28.2984 8881.83 -71.5653 -89.7735 -88.9288 7781.92 GPRESSURE: 434 -1833.83 -41.6316 -13.815 -73.5472 -1456.38 -1.93546 10.0598 -9.44785 -1817.08 ENERGY: 434 620.0666 5547.8256 13525.3813 55.1805 -199888.1962 280.6164 39.1228 0.0000 0.0000 -179820.0029 0.0000 -179820.0029 -179820.0029 0.0000 8307.2115 -1702.4299 942428.8637 8307.2115 -1702.4299 LINE MINIMIZER BRACKET: DX 2.43732e-07 2.19359e-07 DU -0.00174833 0.0303925 DUDX -1495.39 -1231.46 -993.865 PRESSURE: 435 8257.85 35.6723 -93.7725 28.2974 8881.82 -71.5707 -89.7655 -88.9339 7781.89 GPRESSURE: 435 -1833.84 -41.6355 -13.8087 -73.5491 -1456.36 -1.94092 10.0729 -9.44931 -1817.11 ENERGY: 435 619.9846 5547.8101 13525.3841 55.1807 -199888.0442 280.5291 39.1226 0.0000 0.0000 -179820.0329 0.0000 -179820.0329 -179820.0329 0.0000 8307.1867 -1702.4374 942428.8637 8307.1867 -1702.4374 LINE MINIMIZER REDUCING GRADIENT FROM 888451 TO 888.451 PRESSURE: 436 8276.68 33.2182 -71.9338 26.2585 8965.85 -73.2012 -68.4719 -90.4715 7808.66 GPRESSURE: 436 -1842.37 -39.0657 5.21563 -72.5524 -1400.72 -1.36915 23.4067 -21.1367 -1811.99 ENERGY: 436 526.6075 5521.2853 13517.1298 54.9517 -200291.6510 429.2066 39.5554 0.0000 0.0000 -180202.9148 0.0000 -180202.9148 -180202.9148 0.0000 8350.3998 -1685.0267 942428.8637 8350.3998 -1685.0267 PRESSURE: 437 8294 31.5668 -49.7816 25.0235 9029.1 -70.097 -46.8651 -87.2751 7832.9 GPRESSURE: 437 -1850.75 -35.4078 24.1733 -70.5424 -1364.53 3.69242 36.6526 -28.0987 -1808.31 ENERGY: 437 648.2599 5533.9611 13509.6038 54.9944 -200676.9867 597.1209 40.0019 0.0000 0.0000 -180293.0447 0.0000 -180293.0447 -180293.0447 0.0000 8385.3307 -1674.5332 942428.8637 8385.3307 -1674.5332 PRESSURE: 438 8310.02 30.7596 -27.4518 24.6317 9071.83 -62.3188 -25.0815 -79.404 7854.71 GPRESSURE: 438 -1858.68 -30.6554 42.9329 -67.5203 -1347.5 13.2073 49.7029 -30.3707 -1805.88 ENERGY: 438 985.7488 5584.4552 13502.8213 55.2889 -201043.4823 784.9706 40.4621 0.0000 0.0000 -180089.7355 0.0000 -180089.7355 -180089.7355 0.0000 8412.1873 -1670.6858 942428.8637 8412.1873 -1670.6858 LINE MINIMIZER BRACKET: DX 0.000595534 0.000595534 DU -90.1299 203.309 DUDX -397591 94193.6 587002 PRESSURE: 439 8290.8 31.8253 -54.0487 25.2025 9018.58 -71.0624 -51.0273 -88.2592 7828.46 GPRESSURE: 439 -1849.16 -36.1944 20.5448 -71.0026 -1369.97 2.3686 34.1314 -27.1302 -1808.9 ENERGY: 439 608.2159 5528.5555 13510.9911 54.9663 -200604.4348 563.3911 39.9152 0.0000 0.0000 -180298.3998 0.0000 -180298.3998 -180298.3998 0.0000 8379.2763 -1676.0068 942428.8637 8379.2763 -1676.0068 LINE MINIMIZER BRACKET: DX 0.000481303 0.00011423 DU -95.485 5.35511 DUDX -397591 -277.525 94193.6 LINE MINIMIZER REDUCING GRADIENT FROM 869867 TO 869.867 PRESSURE: 440 8374.08 38.9808 -65.4516 32.9224 9036.4 -67.4946 -63.1406 -84.5591 7882.77 GPRESSURE: 440 -1785.72 -27.9105 10.3656 -67.3946 -1373.14 12.2813 30.9219 -31.6947 -1776.45 TIMING: 440 CPU: 2.00616, 0.00394529/step Wall: 2.00616, 0.00394529/step, 0.00170962 hours remaining, 249.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 544.2046 5491.2958 13500.3945 54.5669 -201177.5975 781.2479 40.5463 0.0000 0.0000 -180765.3416 0.0000 -180765.3416 -180765.3416 0.0000 8431.0834 -1645.1040 942428.8637 8431.0834 -1645.1040 PRESSURE: 441 8456.05 50.8087 -78.0493 45.3159 9021.8 -52.6514 -76.4483 -69.5834 7929.81 GPRESSURE: 441 -1721.1 -13.2338 -1.42571 -57.8272 -1405.46 31.832 23.3324 -22.3812 -1750.19 ENERGY: 441 861.1910 5532.1625 13491.4991 54.4991 -201713.1720 1039.9840 41.2055 0.0000 0.0000 -180692.6309 0.0000 -180692.6309 -180692.6309 0.0000 8469.2201 -1625.5817 942428.8637 8469.2201 -1625.5817 LINE MINIMIZER BRACKET: DX 0.000845051 0.000845051 DU -466.942 72.7108 DUDX -869867 -234584 406302 PRESSURE: 442 8404.15 42.7774 -69.942 36.9253 9034.81 -63.3837 -67.8896 -80.3991 7900.76 GPRESSURE: 442 -1762.28 -23.0877 6.29388 -64.4332 -1381.45 18.2023 28.392 -29.5504 -1766.42 ENERGY: 442 616.0970 5497.0418 13496.9436 54.5007 -201377.9386 871.0208 40.7841 0.0000 0.0000 -180801.5505 0.0000 -180801.5505 -180801.5505 0.0000 8446.5714 -1636.7158 942428.8637 8446.5714 -1636.7158 LINE MINIMIZER BRACKET: DX 0.000309137 0.000535914 DU -36.2089 108.92 DUDX -234584 -746.96 406302 LINE MINIMIZER REDUCING GRADIENT FROM 817262 TO 817.262 PRESSURE: 443 8419.24 30.7352 -62.7726 25.291 9079.47 -57.1042 -61.2151 -74.0286 7914.69 GPRESSURE: 443 -1755.85 -36.7206 15.6429 -75.8627 -1348.48 27.9579 36.5889 -24.7689 -1770.54 ENERGY: 443 528.2737 5471.4057 13489.3838 54.7956 -201782.0000 1013.6940 41.2581 0.0000 0.0000 -181183.1890 0.0000 -181183.1890 -181183.1890 0.0000 8471.1304 -1624.9560 942428.8637 8471.1304 -1624.9560 PRESSURE: 444 8431.52 21.7743 -58.4944 16.7366 9108.32 -45.2765 -57.4321 -62.1093 7924.06 GPRESSURE: 444 -1750.31 -47.3317 21.6335 -84.2383 -1329.66 42.8094 41.3648 -14.6469 -1777.67 ENERGY: 444 650.0311 5489.7696 13482.7112 55.2651 -202165.2272 1178.6493 41.7479 0.0000 0.0000 -181267.0532 0.0000 -181267.0532 -181267.0532 0.0000 8487.9650 -1619.2141 942428.8637 8487.9650 -1619.2141 PRESSURE: 445 8441.24 16.0095 -57.1856 11.3793 9121.76 -27.8705 -56.6169 -44.6101 7928.97 GPRESSURE: 445 -1745.33 -54.7086 24.1798 -89.324 -1324.51 62.7991 42.6554 0.871267 -1787.7 ENERGY: 445 982.1091 5551.4296 13476.9472 55.9143 -202527.0409 1366.6557 42.2535 0.0000 0.0000 -181051.7315 0.0000 -181051.7315 -181051.7315 0.0000 8497.3219 -1619.1798 942428.8637 8497.3219 -1619.1798 LINE MINIMIZER BRACKET: DX 0.000648375 0.000648375 DU -83.8641 215.322 DUDX -359513 100967 563676 PRESSURE: 446 8429.06 23.4741 -59.1843 18.3474 9103.34 -48.3408 -58.0134 -65.1922 7922.4 GPRESSURE: 446 -1751.45 -45.2636 20.6113 -82.6695 -1332.58 39.1272 40.6177 -17.3148 -1775.85 ENERGY: 446 605.3600 5482.0022 13484.0983 55.1470 -202082.9315 1140.5563 41.6392 0.0000 0.0000 -181274.1286 0.0000 -181274.1286 -181274.1286 0.0000 8484.9336 -1619.9595 942428.8637 8484.9336 -1619.9595 LINE MINIMIZER BRACKET: DX 0.000506254 0.000142121 DU -90.9396 7.07544 DUDX -359513 -262.671 100967 LINE MINIMIZER REDUCING GRADIENT FROM 796240 TO 796.24 PRESSURE: 447 8530.85 34.466 -54.3205 29.8482 9150.53 -43.3021 -53.7423 -60.0866 7990.46 GPRESSURE: 447 -1677.95 -38.039 28.0431 -75.1034 -1317.92 43.5538 45.7747 -17.5001 -1734.61 ENERGY: 447 551.4510 5464.0682 13474.9144 54.8357 -202606.9669 1324.2637 42.2664 0.0000 0.0000 -181695.1673 0.0000 -181695.1673 -181695.1673 0.0000 8557.2766 -1576.8289 942428.8637 8557.2766 -1576.8289 PRESSURE: 448 8627.14 49.4859 -51.7345 45.379 9173.59 -29.3289 -51.7497 -46.0456 8051 GPRESSURE: 448 -1608.19 -26.5305 32.2134 -62.9975 -1324.84 55.8311 47.4597 -9.45269 -1698.02 ENERGY: 448 855.1972 5517.7614 13467.1236 54.9551 -203095.4023 1547.9402 42.9225 0.0000 0.0000 -181609.5023 0.0000 -181609.5023 -181609.5023 0.0000 8617.2440 -1543.6822 942428.8637 8617.2440 -1543.6822 LINE MINIMIZER BRACKET: DX 0.00084565 0.00084565 DU -421.039 85.665 DUDX -796240 -198683 402193 PRESSURE: 449 8563.26 38.9962 -53.2445 34.5481 9160.82 -39.678 -52.8636 -56.44 8011.29 GPRESSURE: 449 -1654.53 -34.7019 29.7476 -71.5968 -1317.85 46.7335 46.6816 -15.7575 -1722.03 ENERGY: 449 612.5969 5473.8321 13472.1816 54.8245 -202772.6770 1393.7600 42.4805 0.0000 0.0000 -181723.0014 0.0000 -181723.0014 -181723.0014 0.0000 8578.4565 -1564.8018 942428.8637 8578.4565 -1564.8018 LINE MINIMIZER BRACKET: DX 0.000280042 0.000565608 DU -27.8341 113.499 DUDX -198683 -54.7093 402193 LINE MINIMIZER REDUCING GRADIENT FROM 737771 TO 737.771 PRESSURE: 450 8557.88 36.3687 -62.8748 32.3587 9216.1 -46.7056 -62.9315 -63.4669 8008.35 GPRESSURE: 450 -1708.03 -31.5235 18.8825 -72.6004 -1312.59 35.8893 30.3027 -29.4507 -1759.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 540.0546 5455.8284 13464.4927 55.0060 -203236.4417 1549.2421 43.0678 0.0000 0.0000 -182128.7501 0.0000 -182128.7501 -182128.7501 0.0000 8594.1088 -1593.2192 942428.8637 8594.1088 -1593.2192 PRESSURE: 451 8546.01 34.4987 -71.9327 30.9253 9250.9 -49.7833 -72.4253 -66.5413 8002.3 GPRESSURE: 451 -1765.26 -27.0883 7.75877 -72.3841 -1325.01 28.4766 13.7106 -39.181 -1796.67 ENERGY: 451 765.2539 5497.4004 13457.9618 55.4971 -203668.0008 1739.3730 43.6819 0.0000 0.0000 -182108.8328 0.0000 -182108.8328 -182108.8328 0.0000 8599.7369 -1628.9798 942428.8637 8599.7369 -1628.9798 LINE MINIMIZER BRACKET: DX 0.000835849 0.000835849 DU -405.749 19.9173 DUDX -737771 -231869 280200 PRESSURE: 452 8553.27 35.4181 -67.0663 31.6069 9234.38 -48.5918 -67.3206 -65.3517 8005.98 GPRESSURE: 452 -1733.56 -29.6767 13.8543 -72.66 -1316.07 32.0991 22.7946 -34.356 -1776.04 ENERGY: 452 604.9975 5467.4252 13461.3886 55.1907 -203436.1375 1631.0383 43.3429 0.0000 0.0000 -182172.7543 0.0000 -182172.7543 -182172.7543 0.0000 8597.8754 -1608.5574 942428.8637 8597.8754 -1608.5574 LINE MINIMIZER BRACKET: DX 0.000378978 0.000456872 DU -44.0042 63.9215 DUDX -231869 -461.759 280200 LINE MINIMIZER REDUCING GRADIENT FROM 824604 TO 824.604 PRESSURE: 453 8661.68 45.8971 -27.6302 42.5117 9268.56 -34.0282 -28.271 -50.8693 8076.85 GPRESSURE: 453 -1673.64 -11.9836 50.2276 -60.9712 -1330.83 40.234 61.9644 -19.2487 -1729.68 ENERGY: 453 545.1025 5444.4457 13452.9079 54.2949 -203910.4695 1789.4924 43.9451 0.0000 0.0000 -182580.2811 0.0000 -182580.2811 -182580.2811 0.0000 8669.0284 -1578.0492 942428.8637 8669.0284 -1578.0492 PRESSURE: 454 8767.14 55.7159 12.8236 52.7557 9279.06 -14.8188 11.7945 -31.7405 8145.88 GPRESSURE: 454 -1613.55 5.20501 86.9873 -49.6973 -1366.38 52.381 101.517 0.261509 -1682.37 ENERGY: 454 787.7569 5479.6433 13445.7175 53.8292 -204349.7796 1983.8999 44.5757 0.0000 0.0000 -182554.3571 0.0000 -182554.3571 -182554.3571 0.0000 8730.6929 -1554.1020 942428.8637 8730.6929 -1554.1020 LINE MINIMIZER BRACKET: DX 0.000755539 0.000755539 DU -407.527 25.924 DUDX -824604 -253592 322244 PRESSURE: 455 8708.44 50.3075 -9.94502 47.1088 9276.06 -26.1532 -10.7564 -43.0292 8107.43 GPRESSURE: 455 -1647.26 -4.34304 66.3602 -55.9482 -1343.98 45.0726 79.3306 -11.2145 -1709.01 ENERGY: 455 614.7941 5452.6529 13449.5821 54.0335 -204108.3344 1870.5475 44.2193 0.0000 0.0000 -182622.5050 0.0000 -182622.5050 -182622.5050 0.0000 8697.3085 -1566.7483 942428.8637 8697.3085 -1566.7483 LINE MINIMIZER BRACKET: DX 0.000332747 0.000422791 DU -42.2239 68.1479 DUDX -253592 -638.419 322244 LINE MINIMIZER REDUCING GRADIENT FROM 771024 TO 771.024 PRESSURE: 456 8673.25 46.8632 -30.0862 44.007 9326.86 -23.2902 -31.1601 -40.2958 8104.47 GPRESSURE: 456 -1710.46 -7.92929 42.265 -59.2065 -1324.68 43.9129 57.0069 -3.8102 -1730.96 ENERGY: 456 534.7802 5429.1335 13442.9933 53.7884 -204482.4964 1994.9603 44.7231 0.0000 0.0000 -182982.1176 0.0000 -182982.1176 -182982.1176 0.0000 8701.5244 -1588.7016 942428.8637 8701.5244 -1588.7016 PRESSURE: 457 8637.03 42.9958 -50.4502 40.483 9359.09 -16.1569 -51.785 -33.2917 8099.51 GPRESSURE: 457 -1772.41 -11.8788 17.262 -62.7851 -1321.78 46.4994 33.8556 7.68358 -1752.94 ENERGY: 457 679.1711 5449.5154 13437.3741 53.8048 -204830.7862 2145.5094 45.2471 0.0000 0.0000 -183020.1643 0.0000 -183020.1643 -183020.1643 0.0000 8698.5427 -1615.7109 942428.8637 8698.5427 -1615.7109 PRESSURE: 458 8599.99 38.6798 -71.059 36.5091 9373.31 -4.77951 -72.6559 -22.0421 8092.84 GPRESSURE: 458 -1832.72 -16.1893 -8.6422 -66.696 -1334.59 52.8099 9.86097 23.2095 -1774.62 ENERGY: 458 1048.6279 5512.4178 13432.7443 54.0626 -205152.3391 2323.2083 45.7913 0.0000 0.0000 -182735.4870 0.0000 -182735.4870 -182735.4870 0.0000 8688.7112 -1647.3084 942428.8637 8688.7112 -1647.3084 LINE MINIMIZER BRACKET: DX 0.000674655 0.000674655 DU -38.0467 284.677 DUDX -295284 181824 660508 PRESSURE: 459 8650.97 44.5249 -42.6403 41.8807 9348.95 -19.3796 -43.8758 -36.4657 8101.62 GPRESSURE: 459 -1748.92 -10.3156 26.919 -61.3837 -1320.99 45.0743 42.8074 2.80249 -1744.56 ENERGY: 459 597.5393 5436.6447 13439.4091 53.7693 -204700.9245 2084.9119 45.0448 0.0000 0.0000 -183043.6055 0.0000 -183043.6055 -183043.6055 0.0000 8700.5125 -1604.8244 942428.8637 8700.5125 -1604.8244 LINE MINIMIZER BRACKET: DX 0.000417185 0.000257471 DU -61.4879 23.4412 DUDX -295284 -556.801 181824 LINE MINIMIZER REDUCING GRADIENT FROM 760117 TO 760.117 PRESSURE: 460 8778.03 38.1083 -26.0233 35.8907 9369.21 -8.79444 -27.5636 -26.0719 8150.76 GPRESSURE: 460 -1633.3 -16.7792 40.5929 -65.2169 -1313.41 55.0534 54.9083 18.2991 -1724.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 550.5486 5414.8583 13430.1520 53.0151 -205151.0696 2231.8664 45.6454 0.0000 0.0000 -183424.9838 0.0000 -183424.9838 -183424.9838 0.0000 8766.0003 -1556.9639 942428.8637 8766.0003 -1556.9639 PRESSURE: 461 8903.72 31.8232 -9.7333 30.0333 9362.07 8.24184 -11.5781 -9.23029 8196.59 GPRESSURE: 461 -1514.64 -28.3609 54.45 -74.4635 -1330.22 70.0435 66.8918 39.3531 -1697.76 ENERGY: 461 843.3603 5458.8055 13422.3250 52.5943 -205561.4847 2418.6669 46.2767 0.0000 0.0000 -183319.4560 0.0000 -183319.4560 -183319.4560 0.0000 8820.7933 -1514.2059 942428.8637 8820.7933 -1514.2059 LINE MINIMIZER BRACKET: DX 0.000820558 0.000820558 DU -381.378 105.528 DUDX -760117 -169148 426553 PRESSURE: 462 8813.86 36.3095 -21.3623 34.2132 9369.92 -4.61322 -22.9892 -21.946 8164.06 GPRESSURE: 462 -1599.8 -20.1234 44.653 -67.8953 -1315.77 58.7472 58.4265 23.6683 -1716.67 ENERGY: 462 599.2556 5420.5491 13427.7842 52.8590 -205271.7693 2280.8014 45.8216 0.0000 0.0000 -183444.6984 0.0000 -183444.6984 -183444.6984 0.0000 8782.6153 -1544.0772 942428.8637 8782.6153 -1544.0772 LINE MINIMIZER BRACKET: DX 0.000233072 0.000587486 DU -19.7146 125.242 DUDX -169148 -506.781 426553 LINE MINIMIZER REDUCING GRADIENT FROM 667438 TO 667.438 PRESSURE: 463 8794.54 43.2241 -20.7261 41.6468 9439.54 -16.3844 -22.7634 -33.9857 8152.5 GPRESSURE: 463 -1628.62 -11.8412 45.7137 -64.5287 -1261.78 48.7505 61.041 16.881 -1753.98 ENERGY: 463 569.3531 5403.6937 13417.4406 52.8661 -205749.1712 2427.4699 46.4496 0.0000 0.0000 -183831.8983 0.0000 -183831.8983 -183831.8983 0.0000 8795.5266 -1548.1264 942428.8637 8795.5266 -1548.1264 PRESSURE: 464 8769.39 53.9337 -22.279 52.874 9480.75 -18.9355 -24.7275 -36.8067 8136.91 GPRESSURE: 464 -1657.85 0.122817 44.4546 -57.6508 -1231.01 47.3715 61.3145 18.8448 -1791.22 ENERGY: 464 934.9031 5468.7690 13408.9925 53.3861 -206177.1057 2623.9782 47.1171 0.0000 0.0000 -183639.9598 0.0000 -183639.9598 -183639.9598 0.0000 8795.6850 -1560.0267 942428.8637 8795.6850 -1560.0267 LINE MINIMIZER BRACKET: DX 0.00101234 0.00101234 DU -387.2 191.938 DUDX -667438 -97095.5 477184 PRESSURE: 465 8790.66 44.783 -20.8266 43.2939 9448.49 -17.4641 -22.9339 -35.1121 8150.12 GPRESSURE: 465 -1633.57 -10.0561 45.6672 -63.595 -1254.97 47.9026 61.2594 16.5969 -1760.32 ENERGY: 465 603.4362 5408.9870 13415.8791 52.9179 -205825.1578 2457.1685 46.5598 0.0000 0.0000 -183840.2093 0.0000 -183840.2093 -183840.2093 0.0000 8796.4239 -1549.6182 942428.8637 8796.4239 -1549.6182 LINE MINIMIZER BRACKET: DX 0.000171426 0.000840915 DU -8.31096 200.249 DUDX -97095.5 -180.917 477184 LINE MINIMIZER REDUCING GRADIENT FROM 711246 TO 711.246 PRESSURE: 466 8878.31 43.2867 -17.6309 42.3022 9458.28 -12.6716 -20.1196 -30.6113 8189.24 GPRESSURE: 466 -1568.71 -13.0104 47.5079 -71.691 -1269.41 50.4519 67.5008 22.9998 -1743.48 ENERGY: 466 549.3498 5388.7631 13407.4846 52.5809 -206257.8533 2586.7063 47.1156 0.0000 0.0000 -184225.8531 0.0000 -184225.8531 -184225.8531 0.0000 8841.9409 -1527.1974 942428.8637 8841.9409 -1527.1974 PRESSURE: 467 8960.37 43.1421 -15.9711 42.6596 9451.57 -1.18628 -18.8412 -19.4195 8225.27 GPRESSURE: 467 -1505.93 -14.6497 47.1148 -78.0711 -1296.41 58.5518 71.1312 34.9865 -1726.37 ENERGY: 467 804.5527 5434.3712 13400.7124 52.5849 -206646.7146 2761.4726 47.7060 0.0000 0.0000 -184145.3147 0.0000 -184145.3147 -184145.3147 0.0000 8879.0735 -1509.5673 942428.8637 8879.0735 -1509.5673 LINE MINIMIZER BRACKET: DX 0.000868202 0.000868202 DU -385.644 80.5384 DUDX -711246 -176236 363084 PRESSURE: 468 8905.79 43.0949 -16.9254 42.2739 9457.85 -9.6449 -19.5381 -27.6803 8201.36 GPRESSURE: 468 -1547.94 -13.6831 47.6188 -73.9669 -1276.92 52.4907 68.9742 26.3166 -1737.93 ENERGY: 468 598.9761 5396.4011 13405.0868 52.5423 -206390.0692 2638.8364 47.3052 0.0000 0.0000 -184250.9212 0.0000 -184250.9212 -184250.9212 0.0000 8854.9984 -1520.9289 942428.8637 8854.9984 -1520.9289 LINE MINIMIZER BRACKET: DX 0.000284402 0.0005838 DU -25.0681 105.606 DUDX -176236 -87.1561 363084 LINE MINIMIZER REDUCING GRADIENT FROM 640787 TO 640.787 PRESSURE: 469 8899.03 39.1424 0.419973 38.8709 9517.66 -2.43922 -2.57892 -20.8288 8207.4 GPRESSURE: 469 -1601.75 -15.8013 55.202 -75.884 -1272.4 50.8571 86.333 32.9423 -1757.8 ENERGY: 469 559.4562 5381.9970 13396.4826 52.0011 -206827.3148 2769.1589 47.8557 0.0000 0.0000 -184620.3633 0.0000 -184620.3633 -184620.3633 0.0000 8874.6953 -1543.9864 942428.8637 8874.6953 -1543.9864 PRESSURE: 470 8883.92 39.5938 16.7707 39.8722 9557.09 12.923 13.3843 -5.81962 8211.65 GPRESSURE: 470 -1659.44 -13.1451 60.6605 -72.8344 -1282.94 56.6282 101.175 46.9082 -1775.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 880.7223 5441.6434 13389.7604 51.6684 -207214.9989 2950.3227 48.4433 0.0000 0.0000 -184452.4383 0.0000 -184452.4383 -184452.4383 0.0000 8884.2186 -1572.5859 942428.8637 8884.2186 -1572.5859 LINE MINIMIZER BRACKET: DX 0.000991881 0.000991881 DU -369.442 167.925 DUDX -640787 -102824 442174 PRESSURE: 471 8896.79 38.8873 3.58942 38.7205 9526.63 -0.153622 0.51708 -18.6098 8208.32 GPRESSURE: 471 -1612.39 -15.6697 56.4031 -75.6889 -1273.28 51.3812 89.3233 35.0298 -1761.32 ENERGY: 471 592.3901 5387.6351 13395.0714 51.9228 -206904.3936 2799.3926 47.9638 0.0000 0.0000 -184630.0178 0.0000 -184630.0178 -184630.0178 0.0000 8877.2476 -1548.9962 942428.8637 8877.2476 -1548.9962 LINE MINIMIZER BRACKET: DX 0.000187395 0.000804486 DU -9.65443 177.579 DUDX -102824 -459.131 442174 LINE MINIMIZER REDUCING GRADIENT FROM 666644 TO 666.644 PRESSURE: 472 8996.73 27.5886 -1.19569 27.9369 9543.19 1.90976 -4.52793 -16.9209 8251.67 GPRESSURE: 472 -1555.5 -26.1167 42.2559 -80.6129 -1304.17 46.3088 78.0439 31.1987 -1745.17 ENERGY: 472 550.9870 5369.3659 13388.0956 51.6799 -207314.4483 2921.9296 48.4548 0.0000 0.0000 -184983.9355 0.0000 -184983.9355 -184983.9355 0.0000 8930.5302 -1534.9488 942428.8637 8930.5302 -1534.9488 PRESSURE: 473 9090.9 17.201 -3.36137 18.0654 9540.46 8.87344 -6.95365 -10.3315 8294.73 GPRESSURE: 473 -1500.13 -35.4964 29.9175 -84.3547 -1350.08 45.2511 68.4572 31.6713 -1725.76 ENERGY: 473 824.3212 5418.7215 13382.7608 51.9100 -207679.5611 3089.9843 48.9785 0.0000 0.0000 -184862.8848 0.0000 -184862.8848 -184862.8848 0.0000 8975.3604 -1525.3225 942428.8637 8975.3604 -1525.3225 LINE MINIMIZER BRACKET: DX 0.00088443 0.00088443 DU -353.918 121.051 DUDX -666644 -132958 406981 PRESSURE: 474 9020.42 24.958 -1.98297 25.4336 9544.26 3.15924 -5.37926 -15.7632 8262.25 GPRESSURE: 474 -1541.77 -28.5098 39.0421 -81.6303 -1314.14 45.6612 75.5038 30.9086 -1740.75 ENERGY: 474 589.1215 5375.1874 13386.6308 51.6909 -207408.6794 2958.9894 48.5808 0.0000 0.0000 -184998.4785 0.0000 -184998.4785 -184998.4785 0.0000 8942.3103 -1532.2217 942428.8637 8942.3103 -1532.2217 LINE MINIMIZER BRACKET: DX 0.000217903 0.000666527 DU -14.5429 135.594 DUDX -132958 -575.205 406981 LINE MINIMIZER REDUCING GRADIENT FROM 611865 TO 611.865 PRESSURE: 475 9016.93 33.6006 -1.2896 34.4754 9607.21 2.37674 -4.79017 -16.8323 8260.77 GPRESSURE: 475 -1563.87 -19.9556 35.1001 -71.1981 -1279.87 43.501 75.2968 23.5516 -1762.28 ENERGY: 475 534.6101 5357.9351 13380.2184 51.5096 -207713.9833 3039.3121 48.9371 0.0000 0.0000 -185301.4609 0.0000 -185301.4609 -185301.4609 0.0000 8961.6399 -1535.3403 942428.8637 8961.6399 -1535.3403 PRESSURE: 476 9012.68 42.9757 0.396339 44.2491 9654.08 4.95371 -3.20717 -14.5405 8259.86 GPRESSURE: 476 -1584.2 -10.5361 31.8771 -60.0396 -1258.8 44.282 75.8099 19.3011 -1780.78 ENERGY: 476 680.7441 5379.3574 13374.7939 51.6225 -207991.5136 3146.6952 49.3139 0.0000 0.0000 -185308.9867 0.0000 -185308.9867 -185308.9867 0.0000 8975.5419 -1541.2613 942428.8637 8975.5419 -1541.2613 PRESSURE: 477 9008.05 53.0355 3.01623 54.7064 9685.32 10.9455 -0.691812 -8.83459 8259.98 GPRESSURE: 477 -1602.29 -0.327707 29.331 -48.2394 -1250.43 48.0769 76.988 18.2071 -1795.69 ENERGY: 477 1028.2262 5438.2366 13370.3709 51.9980 -208240.6832 3282.5597 49.7111 0.0000 0.0000 -185019.5807 0.0000 -185019.5807 -185019.5807 0.0000 8984.4508 -1549.4686 942428.8637 8984.4508 -1549.4686 LINE MINIMIZER BRACKET: DX 0.00073587 0.00073587 DU -7.52577 289.406 DUDX -211526 190717 595132 PRESSURE: 478 9014.77 38.4467 -0.521653 39.5299 9633.82 3.30749 -4.07605 -16.0522 8260.19 GPRESSURE: 478 -1574.8 -15.101 33.3328 -65.4201 -1267.17 43.5282 75.4723 20.9327 -1772.41 ENERGY: 478 586.3306 5364.4446 13377.2477 51.5345 -207863.2978 3092.2763 49.1325 0.0000 0.0000 -185342.3315 0.0000 -185342.3315 -185342.3315 0.0000 8969.5939 -1538.1297 942428.8637 8969.5939 -1538.1297 LINE MINIMIZER BRACKET: DX 0.000386661 0.000349209 DU -40.8706 33.3449 DUDX -211526 -536.097 190717 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 652268 TO 652.268 PRESSURE: 479 9051.16 32.6229 8.84827 33.7061 9605.85 1.27853 5.31624 -18.0787 8275.13 GPRESSURE: 479 -1535.23 -22.403 45.4531 -74.6436 -1290.13 43.382 89.1889 21.5755 -1755.18 ENERGY: 479 528.7629 5344.9341 13376.6713 51.5874 -207892.0354 3074.4166 49.1113 0.0000 0.0000 -185466.5518 0.0000 -185466.5518 -185466.5518 0.0000 8977.3817 -1526.8452 942428.8637 8977.3817 -1526.8452 PRESSURE: 480 9082.15 27.9489 18.6691 29.0315 9556.64 2.21835 15.1591 -17.1387 8287.53 GPRESSURE: 480 -1502.42 -28.1213 55.2536 -83.805 -1338.13 43.8577 99.3185 24.6927 -1743.39 TIMING: 480 CPU: 2.16419, 0.00395076/step Wall: 2.16419, 0.00395076/step, 0.0016681 hours remaining, 249.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 654.5406 5350.2597 13376.1591 51.7493 -207920.2451 3058.1737 49.0909 0.0000 0.0000 -185380.2718 0.0000 -185380.2718 -185380.2718 0.0000 8975.4404 -1527.9784 942428.8637 8975.4404 -1527.9784 LINE MINIMIZER BRACKET: DX 0.000351627 0.000351627 DU -124.22 86.28 DUDX -652268 -54260.7 545451 PRESSURE: 481 9054.49 32.1025 9.81075 33.1873 9601.89 1.2404 6.28106 -18.1164 8276.49 GPRESSURE: 481 -1532.63 -22.6743 43.9638 -76.6083 -1297.21 41.3089 86.5628 21.3345 -1756.48 ENERGY: 481 533.1060 5344.3260 13376.6172 51.5982 -207894.8864 3072.7207 49.1092 0.0000 0.0000 -185467.4091 0.0000 -185467.4091 -185467.4091 0.0000 8977.6241 -1528.7719 942428.8637 8977.6241 -1528.7719 LINE MINIMIZER BRACKET: DX 3.51627e-05 0.000316464 DU -0.85731 87.1373 DUDX -54260.7 5628.73 545451 PRESSURE: 482 9054.16 32.1559 9.71362 33.2402 9602.3 1.24218 6.18307 -18.1151 8276.35 GPRESSURE: 482 -1532.99 -22.6062 43.8373 -76.5231 -1296.85 41.2929 86.4224 21.3078 -1756.64 ENERGY: 482 532.5892 5344.3756 13376.6226 51.5971 -207894.5872 3072.8840 49.1094 0.0000 0.0000 -185467.4093 0.0000 -185467.4093 -185467.4093 0.0000 8977.6033 -1528.8271 942428.8637 8977.6033 -1528.8271 LINE MINIMIZER BRACKET: DX 3.16464e-05 3.51627e-06 DU -0.857506 0.000195978 DUDX -54260.7 -361.345 5628.73 LINE MINIMIZER REDUCING GRADIENT FROM 194377 TO 194.377 PRESSURE: 483 8974.2 27.0735 15.0646 28.123 9526.62 6.29073 11.8376 -13.0441 8238.63 GPRESSURE: 483 -1598.52 -38.0463 63.926 -98.3022 -1356.99 57.8964 110.66 37.5134 -1795.55 ENERGY: 483 580.6204 5334.6532 13370.6719 51.1781 -208080.2920 2901.7957 48.9118 0.0000 0.0000 -185792.4610 0.0000 -185792.4610 -185792.4610 0.0000 8913.1498 -1583.6878 942428.8637 8913.1498 -1583.6878 PRESSURE: 484 8897.96 22.699 25.689 23.714 9446.89 17.018 22.7649 -2.295 8192.84 GPRESSURE: 484 -1667.57 -50.7216 87.2262 -116.827 -1429.4 76.4724 137.417 55.6237 -1842.39 ENERGY: 484 816.2521 5464.5890 13367.4737 51.8662 -208233.9209 2770.1843 48.7355 0.0000 0.0000 -185714.8200 0.0000 -185714.8200 -185714.8200 0.0000 8845.8970 -1646.4560 942428.8637 8845.8970 -1646.4560 LINE MINIMIZER BRACKET: DX 0.00271733 0.00271733 DU -325.052 77.641 DUDX -194377 -44947.7 102728 PRESSURE: 485 8950.55 25.6554 17.7574 26.6936 9502.73 8.9813 14.6225 -10.3474 8225.52 GPRESSURE: 485 -1619.19 -42.2509 70.7298 -104.317 -1377.77 63.3753 118.582 42.8588 -1808.96 ENERGY: 485 632.6510 5359.5864 13369.3986 51.2673 -208130.5997 2857.5117 48.8556 0.0000 0.0000 -185811.3289 0.0000 -185811.3289 -185811.3289 0.0000 8892.9344 -1601.9727 942428.8637 8892.9344 -1601.9727 LINE MINIMIZER BRACKET: DX 0.00083064 0.00188669 DU -18.8679 96.5089 DUDX -44947.7 349.112 102728 PRESSURE: 486 8952.9 25.7957 17.4701 26.8362 9505.14 8.68643 14.3263 -10.6433 8226.88 GPRESSURE: 486 -1617.1 -41.8413 70.0432 -103.726 -1375.63 62.821 117.783 42.3133 -1807.57 ENERGY: 486 626.6531 5356.4987 13369.5140 51.2537 -208125.6803 2861.7824 48.8612 0.0000 0.0000 -185811.1173 0.0000 -185811.1173 -185811.1173 0.0000 8894.9735 -1600.1035 942428.8637 8894.9735 -1600.1035 LINE MINIMIZER BRACKET: DX 8.3064e-05 0.00188669 DU -0.21167 96.5089 DUDX -4182.13 349.112 102728 PRESSURE: 487 8950.78 25.6709 17.7324 26.7096 9502.97 8.94936 14.5961 -10.3788 8225.66 GPRESSURE: 487 -1618.99 -42.2087 70.6661 -104.257 -1377.55 63.3171 118.505 42.8035 -1808.82 ENERGY: 487 632.0433 5359.2717 13369.4100 51.2659 -208130.1205 2857.9363 48.8562 0.0000 0.0000 -185811.3372 0.0000 -185811.3372 -185811.3372 0.0000 8893.1364 -1601.7878 942428.8637 8893.1364 -1601.7878 LINE MINIMIZER BRACKET: DX 7.47576e-05 8.3064e-06 DU -0.219897 0.00822771 DUDX -4182.13 -103.929 349.112 LINE MINIMIZER REDUCING GRADIENT FROM 566944 TO 566.944 PRESSURE: 488 8937.66 28.5184 13.5761 29.521 9487.32 0.572826 10.5976 -18.7603 8199.86 GPRESSURE: 488 -1638.09 -42.4629 66.1608 -97.8271 -1399.85 55.9052 104.151 27.9827 -1850.45 ENERGY: 488 554.3679 5330.3975 13366.4258 51.2988 -208211.0077 2796.3916 48.7576 0.0000 0.0000 -186063.3684 0.0000 -186063.3684 -186063.3684 0.0000 8874.9469 -1629.4620 942428.8637 8874.9469 -1629.4620 PRESSURE: 489 8920.6 31.7747 9.69252 32.7415 9467.67 -3.1954 6.87174 -22.5321 8163.83 GPRESSURE: 489 -1665.05 -41.8642 61.0634 -90.3212 -1429.39 51.9056 89.1734 16.7037 -1902.66 ENERGY: 489 603.5550 5338.2708 13363.7841 51.4183 -208285.7367 2742.4180 48.6651 0.0000 0.0000 -186137.6252 0.0000 -186137.6252 -186137.6252 0.0000 8850.7004 -1665.6982 942428.8637 8850.7004 -1665.6982 PRESSURE: 490 8899.84 35.3128 6.23553 36.2424 9443.91 -2.29602 3.57296 -21.6379 8117.44 GPRESSURE: 490 -1699.75 -40.5819 55.6196 -81.8495 -1466.33 51.4411 73.8641 9.2222 -1965.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 780.9312 5382.1990 13361.4898 51.6263 -208354.4154 2696.1952 48.5786 0.0000 0.0000 -186033.3952 0.0000 -186033.3952 -186033.3952 0.0000 8820.3940 -1710.4981 942428.8637 8820.3940 -1710.4981 LINE MINIMIZER BRACKET: DX 0.000600636 0.000600636 DU -74.2568 104.23 DUDX -271599 25147.6 322658 PRESSURE: 491 8922.48 31.4341 10.0663 32.4034 9469.82 -3.03 7.22901 -22.3662 8167.9 GPRESSURE: 491 -1662 -41.9537 61.5934 -91.1218 -1426.1 52.1472 90.7018 17.671 -1896.95 ENERGY: 491 592.8825 5335.8467 13364.0326 51.4024 -208278.5164 2747.4652 48.6741 0.0000 0.0000 -186138.2130 0.0000 -186138.2130 -186138.2130 0.0000 8853.3991 -1661.6847 942428.8637 8853.3991 -1661.6847 LINE MINIMIZER BRACKET: DX 0.000540573 6.00636e-05 DU -74.8445 0.587747 DUDX -271599 -4627.85 25147.6 PRESSURE: 492 8922.18 31.4854 9.99933 32.4547 9469.47 -3.06355 7.16512 -22.4003 8167.26 GPRESSURE: 492 -1662.48 -41.9426 61.5019 -90.9957 -1426.63 52.1022 90.4505 17.5094 -1897.86 ENERGY: 492 594.5090 5336.2103 13363.9924 51.4049 -208279.6606 2746.6470 48.6727 0.0000 0.0000 -186138.2244 0.0000 -186138.2244 -186138.2244 0.0000 8852.9701 -1662.3227 942428.8637 8852.9701 -1662.3227 LINE MINIMIZER BRACKET: DX 9.6427e-06 5.04209e-05 DU -0.0113781 0.599125 DUDX -4627.85 143.167 25147.6 LINE MINIMIZER REDUCING GRADIENT FROM 587160 TO 587.16 PRESSURE: 493 8890.43 31.5144 -5.78387 32.4591 9464.04 -11.6339 -8.50329 -31.0043 8162.27 GPRESSURE: 493 -1722.64 -35.6581 41.7268 -81.4287 -1463.04 38.8729 66.1936 -1.94461 -1914.31 ENERGY: 493 544.1287 5312.7433 13360.4613 51.1058 -208376.3199 2680.2998 48.5241 0.0000 0.0000 -186379.0569 0.0000 -186379.0569 -186379.0569 0.0000 8838.9133 -1699.9972 942428.8637 8838.9133 -1699.9972 PRESSURE: 494 8849.77 33.1371 -21.4858 34.0567 9446.94 -15.8829 -24.0893 -35.2851 8147.07 GPRESSURE: 494 -1794.87 -27.5194 21.6935 -69.6783 -1514.74 28.6676 41.6525 -18.2063 -1940.35 ENERGY: 494 708.1597 5351.0661 13357.4989 51.0441 -208461.9064 2625.9991 48.3881 0.0000 0.0000 -186319.7503 0.0000 -186319.7503 -186319.7503 0.0000 8814.5912 -1749.9863 942428.8637 8814.5912 -1749.9863 LINE MINIMIZER BRACKET: DX 0.000664933 0.000664933 DU -240.833 59.3066 DUDX -587160 -136889 314086 PRESSURE: 495 8879.07 31.8337 -10.541 32.7713 9460.11 -13.3832 -13.2242 -32.7637 8158.75 GPRESSURE: 495 -1743.23 -33.3907 35.6911 -78.0984 -1477.06 35.4552 58.7943 -7.21283 -1921.18 ENERGY: 495 571.0652 5317.8238 13359.5060 51.0621 -208403.4003 2662.6154 48.4816 0.0000 0.0000 -186392.8461 0.0000 -186392.8461 -186392.8461 0.0000 8832.6449 -1713.8203 942428.8637 8832.6449 -1713.8203 LINE MINIMIZER BRACKET: DX 0.000201304 0.000463629 DU -13.7892 73.0958 DUDX -136889 -416.651 314086 LINE MINIMIZER REDUCING GRADIENT FROM 395342 TO 395.342 PRESSURE: 496 8875.63 25.1163 8.03641 26.0546 9408.9 -7.83615 5.42956 -27.2265 8163.3 GPRESSURE: 496 -1771.14 -31.4637 52.6315 -80.344 -1550.57 41.7481 84.4396 0.172701 -1917.65 ENERGY: 496 539.7130 5295.3890 13355.7994 50.8804 -208507.6239 2604.8002 48.3205 0.0000 0.0000 -186612.7214 0.0000 -186612.7214 -186612.7214 0.0000 8815.9443 -1746.4525 942428.8637 8815.9443 -1746.4525 PRESSURE: 497 8868.06 18.447 29.2714 19.3871 9348.99 1.94949 26.7428 -17.4519 8158.31 GPRESSURE: 497 -1807.45 -28.376 71.1294 -81.4565 -1636.67 51.0859 111.743 10.7951 -1924.16 ENERGY: 497 662.8095 5326.1345 13352.6171 50.9616 -208601.4381 2557.2652 48.1653 0.0000 0.0000 -186603.4849 0.0000 -186603.4849 -186603.4849 0.0000 8791.7848 -1789.4296 942428.8637 8791.7848 -1789.4296 LINE MINIMIZER BRACKET: DX 0.000846529 0.000846529 DU -219.875 9.23658 DUDX -395342 -124588 144923 PRESSURE: 498 8872.67 22.0459 17.4694 22.9846 9382.44 -3.85905 14.8996 -23.2553 8162.17 GPRESSURE: 498 -1786.8 -30.1789 60.9541 -80.9844 -1588.59 45.6714 96.7981 4.66678 -1919.41 ENERGY: 498 577.2818 5302.7840 13354.2715 50.8853 -208552.0545 2581.6746 48.2484 0.0000 0.0000 -186636.9090 0.0000 -186636.9090 -186636.9090 0.0000 8805.7580 -1764.9332 942428.8637 8805.7580 -1764.9332 LINE MINIMIZER BRACKET: DX 0.000389181 0.000457348 DU -24.1875 33.4241 DUDX -124588 -494.74 144923 PRESSURE: 499 8872.26 21.6889 18.606 22.6289 9379.2 -3.33276 16.0393 -22.7288 8161.9 GPRESSURE: 499 -1788.75 -30.0107 61.9438 -81.0409 -1593.24 46.1753 98.2632 5.2406 -1919.76 ENERGY: 499 583.8291 5304.4006 13354.0992 50.8895 -208557.1412 2579.0985 48.2400 0.0000 0.0000 -186636.5843 0.0000 -186636.5843 -186636.5843 0.0000 8804.4557 -1767.2503 942428.8637 8804.4557 -1767.2503 LINE MINIMIZER BRACKET: DX 0.000389181 4.57348e-05 DU -24.1875 0.324723 DUDX -124588 -494.74 14070.2 PRESSURE: 500 8872.62 22.0123 17.5767 22.9515 9382.11 -3.81026 15.0066 -23.2061 8162.16 GPRESSURE: 500 -1787.18 -29.4384 60.147 -81.7975 -1589.89 47.4629 94.8216 5.54692 -1917.92 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00394568 s/step 0.0228338 days/ns 249.422 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 577.9164 5302.9385 13354.2542 50.8857 -208552.5642 2581.4221 48.2476 0.0000 0.0000 -186636.8998 0.0000 -186636.8998 -186636.8998 0.0000 8805.6304 -1764.9952 942428.8637 8805.6304 -1764.9952 LINE MINIMIZER BRACKET: DX 0.000389181 4.57348e-06 DU -24.1875 0.00920799 DUDX -124588 -494.74 961.871 PRESSURE: 501 8872.66 22.0432 17.4787 22.9819 9382.41 -3.85308 14.9075 -23.2487 8162.18 GPRESSURE: 501 -1787 -29.4553 60.0621 -81.7916 -1589.47 47.4216 94.6929 5.50069 -1917.89 ENERGY: 501 577.3450 5302.7994 13354.2698 50.8853 -208552.0907 2581.6511 48.2483 0.0000 0.0000 -186636.8918 0.0000 -186636.8918 -186636.8918 0.0000 8805.7482 -1764.7863 942428.8637 8805.7482 -1764.7863 LINE MINIMIZER BRACKET: DX 0.000389181 4.57348e-07 DU -24.1875 0.0172155 DUDX -124588 -494.74 -349.102 PRESSURE: 502 8872.67 22.0456 17.4693 22.9848 9382.44 -3.85977 14.8995 -23.255 8162.17 GPRESSURE: 502 -1786.98 -29.4581 60.0546 -81.7917 -1589.42 47.4145 94.6826 5.49386 -1917.9 ENERGY: 502 577.2818 5302.7840 13354.2715 50.8853 -208552.0532 2581.6746 48.2484 0.0000 0.0000 -186636.9077 0.0000 -186636.9077 -186636.9077 0.0000 8805.7585 -1764.7657 942428.8637 8805.7585 -1764.7657 LINE MINIMIZER REDUCING GRADIENT FROM 421283 TO 421.283 PRESSURE: 503 8821.78 35.6028 11.09 36.5748 9385.11 -1.01317 8.56 -20.3973 8153.43 GPRESSURE: 503 -1843.92 -17.258 53.2296 -68.3277 -1590.65 52.2281 87.0257 9.77856 -1932.19 ENERGY: 503 539.9122 5282.3129 13350.1240 50.9398 -208642.4403 2532.2222 48.0959 0.0000 0.0000 -186838.8334 0.0000 -186838.8334 -186838.8334 0.0000 8786.7730 -1788.9221 942428.8637 8786.7730 -1788.9221 PRESSURE: 504 8770.2 49.6915 5.34584 50.6944 9382.81 4.75422 2.8576 -14.6196 8136.95 GPRESSURE: 504 -1903.12 -4.44273 46.4743 -54.2164 -1598.07 59.2309 79.4551 16.4017 -1953.88 ENERGY: 504 606.4456 5290.6306 13346.3511 51.1992 -208724.8494 2490.7230 47.9491 0.0000 0.0000 -186891.5508 0.0000 -186891.5508 -186891.5508 0.0000 8763.3194 -1818.3576 942428.8637 8763.3194 -1818.3576 PRESSURE: 505 8718.16 64.3011 0.26985 65.3351 9375.47 13.4422 -2.17695 -5.92076 8112.55 GPRESSURE: 505 -1964.34 8.95228 39.8272 -39.4755 -1611.73 68.4379 72.0398 25.4544 -1983.17 ENERGY: 505 779.1251 5326.8714 13342.9649 51.6682 -208799.2268 2457.3335 47.8079 0.0000 0.0000 -186793.4559 0.0000 -186793.4559 -186793.4559 0.0000 8735.3925 -1853.0787 942428.8637 8735.3925 -1853.0787 LINE MINIMIZER BRACKET: DX 0.000655159 0.000655159 DU -52.7174 98.0949 DUDX -194865 33809.2 264718 PRESSURE: 506 8777.88 47.5786 6.15593 48.5764 9383.46 3.72062 3.66151 -15.6544 8139.89 GPRESSURE: 506 -1894.21 -6.37214 47.4713 -56.3403 -1596.58 58.0606 80.5727 15.279 -1950.19 ENERGY: 506 589.9489 5287.6195 13346.8854 51.1478 -208713.1128 2496.3528 47.9704 0.0000 0.0000 -186893.1880 0.0000 -186893.1880 -186893.1880 0.0000 8767.0767 -1813.6606 942428.8637 8767.0767 -1813.6606 LINE MINIMIZER BRACKET: DX 0.000558241 9.69179e-05 DU -54.3547 1.63725 DUDX -194865 -186.177 33809.2 LINE MINIMIZER REDUCING GRADIENT FROM 513325 TO 513.325 PRESSURE: 507 8802.84 30.9 -6.51579 31.9912 9337.63 -14.2601 -8.97292 -33.6211 8127.06 GPRESSURE: 507 -1848.83 -37.2127 43.1028 -75.2596 -1625.51 44.5592 62.3752 -4.44102 -1976.03 ENERGY: 507 555.1243 5275.3189 13338.2222 51.4393 -208874.4079 2426.8775 47.7014 0.0000 0.0000 -187179.7243 0.0000 -187179.7243 -187179.7243 0.0000 8755.8431 -1816.7913 942428.8637 8755.8431 -1816.7913 PRESSURE: 508 8825.18 14.7079 -17.5685 15.8922 9275.37 -27.5942 -19.989 -46.9385 8107.87 GPRESSURE: 508 -1810.96 -66.5727 39.0228 -92.8396 -1675.21 33.7631 44.572 -21.1102 -2006.93 ENERGY: 508 755.2005 5341.1307 13330.8064 52.0071 -209011.4260 2379.7227 47.4549 0.0000 0.0000 -187105.1037 0.0000 -187105.1037 -187105.1037 0.0000 8736.1401 -1831.0318 942428.8637 8736.1401 -1831.0318 LINE MINIMIZER BRACKET: DX 0.000909843 0.000909843 DU -286.536 74.6206 DUDX -513325 -116580 280308 PRESSURE: 509 8809.67 26.1023 -9.9286 27.2201 9321.06 -18.6587 -12.3743 -38.013 8122.08 GPRESSURE: 509 -1836.93 -45.9791 41.8665 -80.5607 -1637.94 41.1041 57.1084 -9.65148 -1984.59 ENERGY: 509 589.5463 5286.4724 13335.9155 51.5770 -208917.1146 2410.7262 47.6267 0.0000 0.0000 -187195.2506 0.0000 -187195.2506 -187195.2506 0.0000 8750.9391 -1819.8169 942428.8637 8750.9391 -1819.8169 LINE MINIMIZER BRACKET: DX 0.00026705 0.000642793 DU -15.5262 90.1468 DUDX -116580 -106.176 280308 LINE MINIMIZER REDUCING GRADIENT FROM 511794 TO 511.794 PRESSURE: 510 8783.47 25.2361 -6.25256 26.4043 9315.56 -28.4865 -8.59681 -47.8243 8083.72 GPRESSURE: 510 -1855.43 -52.4238 50.5288 -79.7325 -1639.49 32.8251 63.1981 -20.8965 -2030.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 539.3529 5275.2496 13330.9220 51.1733 -209003.2696 2375.5156 47.4545 0.0000 0.0000 -187383.6016 0.0000 -187383.6016 -187383.6016 0.0000 8727.5843 -1841.6838 942428.8637 8727.5843 -1841.6838 PRESSURE: 511 8752.78 24.1119 0.587872 25.3293 9301.12 -34.9782 -1.65367 -54.2979 8038.86 GPRESSURE: 511 -1879.38 -58.6503 61.9393 -78.841 -1650.81 27.2311 72.1333 -29.2383 -2081.92 ENERGY: 511 638.0813 5296.0423 13326.2216 50.9188 -209080.2277 2349.6760 47.2909 0.0000 0.0000 -187371.9968 0.0000 -187371.9968 -187371.9968 0.0000 8697.5879 -1870.7025 942428.8637 8697.5879 -1870.7025 LINE MINIMIZER BRACKET: DX 0.000563891 0.000563891 DU -188.351 11.6049 DUDX -511794 -156402 197777 PRESSURE: 512 8770.48 24.7825 -3.6251 25.9727 9310.28 -31.7619 -5.92421 -51.0912 8064.69 GPRESSURE: 512 -1865.32 -55.1907 55.2242 -79.3399 -1643.29 30.0244 66.7876 -24.9341 -2052.25 ENERGY: 512 564.6878 5280.4472 13328.8089 51.0435 -209038.4019 2362.9529 47.3812 0.0000 0.0000 -187403.0804 0.0000 -187403.0804 -187403.0804 0.0000 8715.1522 -1853.6209 942428.8637 8715.1522 -1853.6209 LINE MINIMIZER BRACKET: DX 0.00024916 0.000314731 DU -19.4787 31.0836 DUDX -156402 252.807 197777 LINE MINIMIZER REDUCING GRADIENT FROM 357583 TO 357.583 PRESSURE: 513 8730.2 14.7661 -2.88191 16.049 9249 -15.91 -4.88811 -35.2221 8086.23 GPRESSURE: 513 -1940.38 -63.7557 50.8404 -86.0392 -1733.58 42.6947 78.7091 -2.46315 -2029.44 ENERGY: 513 552.0530 5249.4656 13319.7099 49.7257 -209212.9288 2313.1980 47.0609 0.0000 0.0000 -187681.7157 0.0000 -187681.7157 -187681.7157 0.0000 8688.4757 -1901.1316 942428.8637 8688.4757 -1901.1316 PRESSURE: 514 8688.11 5.07164 1.76439 6.44821 9176.87 6.34157 0.0506948 -12.9519 8082.85 GPRESSURE: 514 -2031.44 -71.3909 46.8943 -91.763 -1843.8 58.7287 91.2551 24.0075 -2030.3 ENERGY: 514 828.7208 5343.5118 13312.8185 49.5788 -209357.6300 2292.5774 46.7659 0.0000 0.0000 -187483.6568 0.0000 -187483.6568 -187483.6568 0.0000 8649.2767 -1968.5147 942428.8637 8649.2767 -1968.5147 LINE MINIMIZER BRACKET: DX 0.00144329 0.00144329 DU -278.635 198.059 DUDX -357583 -28011.5 301850 PRESSURE: 515 8726.06 13.7841 -2.59527 15.0766 9242.29 -13.9612 -4.57353 -33.2712 8087.02 GPRESSURE: 515 -1948.76 -64.5549 50.4384 -86.6594 -1743.68 44.1612 79.9239 0.00747176 -2028.45 ENERGY: 515 566.6340 5253.2120 13318.9221 49.6599 -209228.6882 2309.8068 47.0302 0.0000 0.0000 -187683.4232 0.0000 -187683.4232 -187683.4232 0.0000 8685.1226 -1906.9637 942428.8637 8685.1226 -1906.9637 LINE MINIMIZER BRACKET: DX 0.000144329 0.00129896 DU -1.70745 199.766 DUDX -28011.5 4860.66 301850 PRESSURE: 516 8726.67 13.9277 -2.64185 15.2186 9243.28 -14.2492 -4.62293 -33.5585 8086.93 GPRESSURE: 516 -1947.52 -64.4392 50.4966 -86.5704 -1742.19 43.9448 79.7422 -0.357739 -2028.58 ENERGY: 516 564.3270 5252.5839 13319.0355 49.6688 -209226.3819 2310.2843 47.0347 0.0000 0.0000 -187683.4478 0.0000 -187683.4478 -187683.4478 0.0000 8685.6230 -1906.0956 942428.8637 8685.6230 -1906.0956 LINE MINIMIZER BRACKET: DX 0.000123314 2.10155e-05 DU -1.73207 0.0246153 DUDX -28011.5 52.9044 4860.66 LINE MINIMIZER REDUCING GRADIENT FROM 339085 TO 339.085 PRESSURE: 517 8720.08 42.8948 29.5913 44.3456 9299.2 -20.7425 27.9186 -40.0022 8091.57 GPRESSURE: 517 -1995.33 -32.0123 75.1359 -48.3346 -1729.82 26.591 88.9042 -2.80128 -2062.19 ENERGY: 517 614.3554 5265.9933 13306.0652 49.7300 -209421.0817 2250.2106 46.6963 0.0000 0.0000 -187888.0309 0.0000 -187888.0309 -187888.0309 0.0000 8703.6176 -1929.1134 942428.8637 8703.6176 -1929.1134 PRESSURE: 518 8698.48 71.5514 63.8397 73.1599 9325.47 -21.2264 62.4775 -40.4368 8074.53 GPRESSURE: 518 -2066.43 0.671689 99.9402 -9.62786 -1752.74 12.6213 98.6179 -1.39939 -2117.89 ENERGY: 518 1141.7277 5431.9586 13295.7807 50.4663 -209581.2909 2225.6090 46.4215 0.0000 0.0000 -187389.3272 0.0000 -187389.3272 -187389.3272 0.0000 8699.4922 -1979.0199 942428.8637 8699.4922 -1979.0199 LINE MINIMIZER BRACKET: DX 0.00163978 0.00163978 DU -204.583 498.704 DUDX -339085 89333.3 516364 PRESSURE: 519 8722.7 36.8885 22.6625 38.305 9290.01 -19.883 20.9264 -39.1538 8092.39 GPRESSURE: 519 -1983.4 -38.8139 69.9623 -56.3829 -1729.43 29.936 86.9726 -2.60184 -2053.33 ENERGY: 519 564.4785 5250.5219 13308.5544 49.6627 -209383.2219 2259.8413 46.7617 0.0000 0.0000 -187903.4014 0.0000 -187903.4014 -187903.4014 0.0000 8701.6994 -1922.0534 942428.8637 8701.6994 -1922.0534 LINE MINIMIZER BRACKET: DX 0.00129767 0.000342106 DU -219.954 15.3705 DUDX -339085 -169.642 89333.3 LINE MINIMIZER REDUCING GRADIENT FROM 434306 TO 434.306 PRESSURE: 520 8741.78 16.8245 -27.4504 18.3831 9257 -27.2279 -28.8452 -46.3352 8054.64 GPRESSURE: 520 -1990.09 -69.9909 20.9306 -78.1533 -1782.14 16.7741 22.9007 -6.59388 -2123.85 TIMING: 520 CPU: 2.32138, 0.00392969/step Wall: 2.32138, 0.00392969/step, 0.00161554 hours remaining, 249.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 571.2250 5262.3403 13300.6309 49.8210 -209552.7421 2222.5021 46.4725 0.0000 0.0000 -188099.7505 0.0000 -188099.7505 -188099.7505 0.0000 8684.4727 -1965.3585 942428.8637 8684.4727 -1965.3585 PRESSURE: 521 8749.07 -2.22043 -73.546 -0.518589 9202.16 -27.1628 -74.5985 -46.1063 7999.66 GPRESSURE: 521 -2016.07 -96.5114 -28.4131 -97.2344 -1866.55 10.2186 -38.4549 -3.63511 -2210.71 ENERGY: 521 937.9171 5374.4358 13294.0803 50.2788 -209698.4646 2209.6706 46.2336 0.0000 0.0000 -187785.8484 0.0000 -187785.8484 -187785.8484 0.0000 8650.2939 -2031.1101 942428.8637 8650.2939 -2031.1101 LINE MINIMIZER BRACKET: DX 0.00103692 0.00103692 DU -196.349 313.902 DUDX -434306 55648.1 547301 PRESSURE: 522 8740.21 19.0495 -21.9679 20.5924 9261.86 -26.7645 -23.4008 -45.8907 8059.81 GPRESSURE: 522 -1988.11 -66.8774 26.721 -75.9064 -1774.05 17.8803 30.0846 -6.55142 -2114.99 ENERGY: 522 552.3627 5255.9165 13301.4620 49.7882 -209534.5986 2225.5197 46.5028 0.0000 0.0000 -188103.0467 0.0000 -188103.0467 -188103.0467 0.0000 8687.2940 -1959.0531 942428.8637 8687.2940 -1959.0531 LINE MINIMIZER BRACKET: DX 0.000919161 0.000117757 DU -199.645 3.2962 DUDX -434306 -207.676 55648.1 LINE MINIMIZER REDUCING GRADIENT FROM 338104 TO 338.104 PRESSURE: 523 8672.84 20.3116 -15.3843 22.1448 9246.17 -31.5949 -16.537 -50.4518 8101.84 GPRESSURE: 523 -2057.31 -81.0635 37.4478 -78.8942 -1793.15 8.36015 51.8259 -1.73422 -2051.13 ENERGY: 523 611.1815 5243.6224 13289.1724 49.0991 -209750.2135 2172.0362 46.1155 0.0000 0.0000 -188338.9864 0.0000 -188338.9864 -188338.9864 0.0000 8673.6166 -1967.1973 942428.8637 8673.6166 -1967.1973 PRESSURE: 524 8596.02 19.7953 -2.06317 21.9199 9205.43 -27.4028 -2.93526 -45.9921 8119.36 GPRESSURE: 524 -2154.6 -94.8764 51.5141 -81.3753 -1850.86 4.25134 77.3281 8.73438 -2013.66 ENERGY: 524 1155.8458 5396.4996 13280.2565 49.6840 -209921.9912 2164.9043 45.7726 0.0000 0.0000 -187829.0284 0.0000 -187829.0284 -187829.0284 0.0000 8640.2698 -2006.3761 942428.8637 8640.2698 -2006.3761 LINE MINIMIZER BRACKET: DX 0.00180244 0.00180244 DU -235.94 509.958 DUDX -338104 75830 486688 PRESSURE: 525 8685.89 20.2017 -17.0999 21.9811 9250.96 -31.387 -18.3035 -50.2927 8096.01 GPRESSURE: 525 -2042.39 -78.4728 35.2148 -78.3852 -1786.73 9.71867 47.5116 -3.05857 -2060.83 ENERGY: 525 563.8190 5233.3432 13291.1773 49.1298 -209713.7850 2178.4155 46.1832 0.0000 0.0000 -188351.7169 0.0000 -188351.7169 -188351.7169 0.0000 8677.6196 -1963.3186 942428.8637 8677.6196 -1963.3186 LINE MINIMIZER BRACKET: DX 0.00147187 0.000330574 DU -248.67 12.7305 DUDX -338104 -302.286 75830 LINE MINIMIZER REDUCING GRADIENT FROM 355424 TO 355.424 PRESSURE: 526 8642.51 7.21953 -4.6267 9.1881 9143.58 -22.4998 -5.67527 -41.2539 8037.56 GPRESSURE: 526 -2063.95 -88.8727 54.7077 -90.2771 -1882.35 17.3735 73.3834 17.8625 -2123.9 ENERGY: 526 550.9783 5220.4999 13281.3241 49.4432 -209876.2933 2151.4346 45.9489 0.0000 0.0000 -188576.6643 0.0000 -188576.6643 -188576.6643 0.0000 8607.8839 -2023.3991 942428.8637 8607.8839 -2023.3991 PRESSURE: 527 8596.92 -7.3656 9.91264 -5.20828 9020.28 -9.70114 9.01867 -28.3044 7972.07 GPRESSURE: 527 -2090.53 -100.309 75.1882 -103.178 -1996.13 27.1507 100.437 41.2377 -2194.26 ENERGY: 527 744.9302 5267.3722 13272.4628 50.1960 -210022.0357 2142.9972 45.7359 0.0000 0.0000 -188498.3415 0.0000 -188498.3415 -188498.3415 0.0000 8529.7563 -2093.6402 942428.8637 8529.7563 -2093.6402 LINE MINIMIZER BRACKET: DX 0.00105781 0.00105781 DU -224.947 78.3228 DUDX -355424 -69522.8 218537 PRESSURE: 528 8631.68 3.84162 -1.29437 5.85542 9115.18 -19.7589 -2.30515 -38.4777 8022.34 GPRESSURE: 528 -2069.92 -91.5392 59.5833 -93.301 -1908.23 19.5456 79.8305 23.2943 -2140.29 ENERGY: 528 578.9462 5226.3538 13279.0873 49.5847 -209913.1202 2147.6551 45.8953 0.0000 0.0000 -188585.5978 0.0000 -188585.5978 -188585.5978 0.0000 8589.7315 -2039.4787 942428.8637 8589.7315 -2039.4787 LINE MINIMIZER BRACKET: DX 0.000256126 0.000801681 DU -8.93347 87.2563 DUDX -69522.8 13.771 218537 LINE MINIMIZER REDUCING GRADIENT FROM 510104 TO 510.104 PRESSURE: 529 8618.72 15.707 -3.48762 17.8795 9157.02 -25.0587 -4.33613 -43.601 7988.68 GPRESSURE: 529 -2071.39 -79.9446 56.876 -82.177 -1863.74 11.2129 76.0309 22.826 -2190.83 ENERGY: 529 535.3834 5219.0669 13270.2730 49.5313 -210040.8807 2124.4766 45.6770 0.0000 0.0000 -188796.4725 0.0000 -188796.4725 -188796.4725 0.0000 8588.1414 -2041.9870 942428.8637 8588.1414 -2041.9870 PRESSURE: 530 8605.09 27.253 -4.34757 29.5836 9181.57 -26.5472 -5.0347 -44.9132 7950.26 GPRESSURE: 530 -2076.42 -68.3785 54.6481 -71.048 -1838.36 5.88063 72.8675 25.4754 -2246.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 684.1978 5258.9327 13262.4036 49.7028 -210154.5496 2117.6113 45.4797 0.0000 0.0000 -188736.2217 0.0000 -188736.2217 -188736.2217 0.0000 8578.9729 -2053.6190 942428.8637 8578.9729 -2053.6190 LINE MINIMIZER BRACKET: DX 0.000679043 0.000679043 DU -210.875 60.2508 DUDX -510104 -110833 288689 PRESSURE: 531 8615 18.9446 -3.8564 21.1607 9165.57 -25.8513 -4.66012 -44.3449 7978.49 GPRESSURE: 531 -2072.44 -76.7287 56.2139 -79.0912 -1854.79 9.43345 75.0925 23.2475 -2205.69 ENERGY: 531 557.3828 5225.4588 13267.9931 49.5576 -210073.8875 2120.9225 45.6201 0.0000 0.0000 -188806.9527 0.0000 -188806.9527 -188806.9527 0.0000 8586.3498 -2044.3073 942428.8637 8586.3498 -2044.3073 LINE MINIMIZER BRACKET: DX 0.000188564 0.000490479 DU -10.4802 70.731 DUDX -110833 65.0298 288689 LINE MINIMIZER REDUCING GRADIENT FROM 366118 TO 366.118 PRESSURE: 532 8621.34 -4.59978 -16.3424 -2.19481 9163.13 -31.8367 -17.0642 -50.107 8034.74 GPRESSURE: 532 -2110.99 -105.872 34.5702 -101.001 -1895.9 -0.373821 49.2865 16.4126 -2162.65 ENERGY: 532 536.6813 5213.6369 13259.0407 49.0166 -210241.0003 2099.4267 45.3804 0.0000 0.0000 -189037.8177 0.0000 -189037.8177 -189037.8177 0.0000 8606.4026 -2056.5136 942428.8637 8606.4026 -2056.5136 PRESSURE: 533 8622.23 -30.3651 -27.3046 -27.7714 9149.49 -34.6355 -27.9435 -52.6825 8080.2 GPRESSURE: 533 -2160.48 -136.409 13.5315 -124.31 -1952.61 -9.41973 24.3469 10.6492 -2130.85 ENERGY: 533 737.4629 5279.2313 13251.8233 48.8542 -210390.1761 2101.0757 45.1627 0.0000 0.0000 -188926.5660 0.0000 -188926.5660 -188926.5660 0.0000 8617.3058 -2081.3129 942428.8637 8617.3058 -2081.3129 LINE MINIMIZER BRACKET: DX 0.00109783 0.00109783 DU -230.865 111.252 DUDX -366118 -54444.9 256173 PRESSURE: 534 8621.86 -8.95009 -18.3688 -6.51234 9161.54 -32.5603 -19.0768 -50.7916 8043.44 GPRESSURE: 534 -2118.88 -111.111 30.8423 -104.989 -1904.7 -2.01226 44.8641 15.3246 -2156.3 ENERGY: 534 555.9552 5219.3902 13257.6528 48.9613 -210268.3677 2098.0115 45.3407 0.0000 0.0000 -189043.0561 0.0000 -189043.0561 -189043.0561 0.0000 8608.9457 -2059.9605 942428.8637 8608.9457 -2059.9605 LINE MINIMIZER BRACKET: DX 0.000191843 0.000905992 DU -5.23835 116.49 DUDX -54444.9 -120.521 256173 LINE MINIMIZER REDUCING GRADIENT FROM 364040 TO 364.04 PRESSURE: 535 8665.84 30.599 -36.2676 33.3173 9234.59 -11.3874 -36.9073 -29.2184 8060.15 GPRESSURE: 535 -2144.93 -56.4126 9.51155 -45.1695 -1895.91 11.0543 26.8524 38.343 -2169.05 ENERGY: 535 632.0336 5219.2642 13247.3958 48.6520 -210519.7436 2115.8212 45.0588 0.0000 0.0000 -189211.5182 0.0000 -189211.5182 -189211.5182 0.0000 8653.5305 -2069.9667 942428.8637 8653.5305 -2069.9667 PRESSURE: 536 8696.9 66.7196 -47.9897 69.7185 9284.53 16.9104 -48.5625 -0.521417 8042.79 GPRESSURE: 536 -2195.85 -6.21377 -7.39611 10.0823 -1918.78 26.8023 13.8869 64.6039 -2215.79 ENERGY: 536 1272.0060 5377.4908 13240.1513 49.5338 -210734.7608 2185.1499 44.8342 0.0000 0.0000 -188565.5948 0.0000 -188565.5948 -188565.5948 0.0000 8674.7422 -2110.1383 942428.8637 8674.7422 -2110.1383 LINE MINIMIZER BRACKET: DX 0.00157451 0.00157451 DU -168.462 645.923 DUDX -364040 150129 666614 PRESSURE: 537 8654.38 19.4287 -31.6957 22.0658 9215.77 -18.2715 -32.3549 -36.2198 8058.84 GPRESSURE: 537 -2134.62 -71.9632 15.2959 -62.2402 -1895.12 6.95116 31.6026 31.2628 -2161.64 ENERGY: 537 551.5427 5202.8155 13250.0839 48.6201 -210449.9197 2105.5054 45.1352 0.0000 0.0000 -189246.2169 0.0000 -189246.2169 -189246.2169 0.0000 8642.9951 -2063.7925 942428.8637 8642.9951 -2063.7925 LINE MINIMIZER BRACKET: DX 0.00111485 0.000459665 DU -203.161 34.6987 DUDX -364040 -607.503 150129 PRESSURE: 538 8655.57 20.5556 -32.1822 23.2005 9217.72 -17.6077 -32.8397 -35.5441 8059.1 GPRESSURE: 538 -2135.55 -70.3965 14.6949 -60.5247 -1895.09 7.3517 31.1065 31.9591 -2162.24 ENERGY: 538 557.4206 5203.8379 13249.8038 48.6187 -210457.0687 2106.3388 45.1273 0.0000 0.0000 -189245.9216 0.0000 -189245.9216 -189245.9216 0.0000 8644.1321 -2064.2954 942428.8637 8644.1321 -2064.2954 LINE MINIMIZER BRACKET: DX 0.00111485 4.59665e-05 DU -203.161 0.2953 DUDX -364040 -607.503 14428.2 PRESSURE: 539 8654.49 19.5412 -31.7474 22.1781 9215.96 -18.209 -32.4073 -36.1555 8058.87 GPRESSURE: 539 -2134.72 -71.8057 15.2325 -62.0707 -1895.12 6.98838 31.5488 31.3298 -2161.7 ENERGY: 539 552.1089 5202.9116 13250.0558 48.6199 -210450.6589 2105.5797 45.1344 0.0000 0.0000 -189246.2485 0.0000 -189246.2485 -189246.2485 0.0000 8643.1045 -2063.8464 942428.8637 8643.1045 -2063.8464 LINE MINIMIZER BRACKET: DX 4.59665e-06 4.13699e-05 DU -0.0316667 0.326966 DUDX -607.503 895.98 14428.2 PRESSURE: 540 8654.48 19.5273 -31.7418 22.1647 9215.94 -18.2141 -32.4011 -36.1606 8058.87 GPRESSURE: 540 -2136.24 -71.4456 18.9161 -62.0346 -1900.27 8.96773 32.7434 31.3447 -2160.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 552.0521 5202.9020 13250.0586 48.6199 -210450.5718 2105.5742 45.1345 0.0000 0.0000 -189246.2305 0.0000 -189246.2305 -189246.2305 0.0000 8643.0960 -2065.6270 942428.8637 8643.0960 -2065.6270 LINE MINIMIZER BRACKET: DX 4.59665e-07 4.13699e-05 DU -0.0180412 0.326966 DUDX 745.554 895.98 14428.2 PRESSURE: 541 8654.49 19.5412 -31.7473 22.1784 9215.96 -18.2087 -32.4073 -36.156 8058.87 GPRESSURE: 541 -2136.25 -71.4282 18.9114 -62.0148 -1900.27 8.97216 32.7377 31.3496 -2160.38 ENERGY: 541 552.1089 5202.9116 13250.0558 48.6199 -210450.6548 2105.5796 45.1344 0.0000 0.0000 -189246.2446 0.0000 -189246.2446 -189246.2446 0.0000 8643.1051 -2065.6347 942428.8637 8643.1051 -2065.6347 LINE MINIMIZER REDUCING GRADIENT FROM 368294 TO 368.294 PRESSURE: 542 8647.11 16.8801 -2.98963 19.7492 9179.81 -19.947 -3.64137 -37.4214 8059.56 GPRESSURE: 542 -2175.36 -67.0705 41.9315 -65.9892 -1968.83 4.70196 58.169 25.1924 -2187.81 ENERGY: 542 568.1377 5217.7084 13238.0588 48.5968 -210704.6832 2118.0542 44.9144 0.0000 0.0000 -189469.2130 0.0000 -189469.2130 -189469.2130 0.0000 8628.8255 -2110.6671 942428.8637 8628.8255 -2110.6671 PRESSURE: 543 8626.25 13.4725 25.2567 16.5735 9130.18 -15.1384 24.6124 -32.1423 8046.39 GPRESSURE: 543 -2234.23 -62.7838 63.5165 -69.9957 -2054.43 5.25638 82.1093 24.143 -2228.54 ENERGY: 543 922.3612 5331.1251 13228.1738 49.0994 -210934.3817 2165.8239 44.7405 0.0000 0.0000 -189193.0577 0.0000 -189193.0577 -189193.0577 0.0000 8600.9410 -2172.3976 942428.8637 8600.9410 -2172.3976 LINE MINIMIZER BRACKET: DX 0.00127613 0.00127613 DU -222.968 276.155 DUDX -368294 19475.5 412443 PRESSURE: 544 8648.48 17.187 -5.84902 20.0335 9184.03 -20.0661 -6.50171 -37.5885 8060.12 GPRESSURE: 544 -2170.52 -67.5031 39.7039 -65.5874 -1961.2 4.90771 55.7051 25.5937 -2184.44 ENERGY: 544 551.3851 5211.7343 13239.1666 48.5753 -210680.3638 2115.2630 44.9343 0.0000 0.0000 -189469.3052 0.0000 -189469.3052 -189469.3052 0.0000 8630.8766 -2105.3838 942428.8637 8630.8766 -2105.3838 LINE MINIMIZER BRACKET: DX 0.00114851 0.000127613 DU -223.061 0.0922484 DUDX -368294 -19702.5 19475.5 PRESSURE: 545 8647.84 17.0408 -4.47343 19.8982 9182.02 -20.0224 -5.12483 -37.5228 8059.87 GPRESSURE: 545 -2172.82 -67.2951 40.7834 -65.7828 -1964.85 4.79389 56.8979 25.3929 -2186.03 ENERGY: 545 559.0328 5214.4732 13238.6309 48.5850 -210692.0708 2116.5610 44.9247 0.0000 0.0000 -189469.8631 0.0000 -189469.8631 -189469.8631 0.0000 8629.9095 -2107.8992 942428.8637 8629.9095 -2107.8992 LINE MINIMIZER BRACKET: DX 6.15482e-05 6.60646e-05 DU -0.557925 0.650174 DUDX -19702.5 -878.052 19475.5 PRESSURE: 546 8647.77 17.0286 -4.32689 19.8868 9181.79 -20.0162 -4.97812 -37.5142 8059.83 GPRESSURE: 546 -2173.06 -67.2709 40.8967 -65.7997 -1965.26 4.7823 57.0243 25.3719 -2186.23 ENERGY: 546 559.9004 5214.7809 13238.5737 48.5861 -210693.3960 2116.7060 44.9236 0.0000 0.0000 -189469.9252 0.0000 -189469.9252 -189469.9252 0.0000 8629.7938 -2108.1819 942428.8637 8629.7938 -2108.1819 LINE MINIMIZER BRACKET: DX 6.60646e-06 5.94581e-05 DU -0.0620762 0.71225 DUDX -878.052 1143.19 19475.5 PRESSURE: 547 8647.77 17.0288 -4.33897 19.8864 9181.82 -20.0153 -4.991 -37.5132 8059.83 GPRESSURE: 547 -2173.04 -67.2733 40.8905 -65.7987 -1965.21 4.7849 57.0124 25.3778 -2186.2 ENERGY: 547 559.8132 5214.7500 13238.5794 48.5860 -210693.2438 2116.6939 44.9237 0.0000 0.0000 -189469.8974 0.0000 -189469.8974 -189469.8974 0.0000 8629.8093 -2108.1490 942428.8637 8629.8093 -2108.1490 LINE MINIMIZER BRACKET: DX 6.60646e-07 5.94581e-05 DU -0.027767 0.71225 DUDX 941.354 1143.19 19475.5 PRESSURE: 548 8647.77 17.0285 -4.32685 19.8868 9181.79 -20.0163 -4.97804 -37.5142 8059.83 GPRESSURE: 548 -2173.06 -67.2709 40.8967 -65.7997 -1965.26 4.78226 57.0244 25.3718 -2186.23 ENERGY: 548 559.9004 5214.7809 13238.5737 48.5861 -210693.3960 2116.7060 44.9236 0.0000 0.0000 -189469.9252 0.0000 -189469.9252 -189469.9252 0.0000 8629.7938 -2108.1819 942428.8637 8629.7938 -2108.1819 LINE MINIMIZER REDUCING GRADIENT FROM 422775 TO 422.775 PRESSURE: 549 8695.1 2.23792 -18.4552 5.33012 9209.8 -23.6954 -19.2199 -40.7112 8087.72 GPRESSURE: 549 -2114.79 -87.1387 25.7627 -87.4758 -1936.18 -0.636047 41.5717 17.7283 -2168.21 ENERGY: 549 556.4317 5206.0234 13226.7861 48.2935 -210943.5612 2145.8045 44.7153 0.0000 0.0000 -189715.5067 0.0000 -189715.5067 -189715.5067 0.0000 8664.2058 -2073.0576 942428.8637 8664.2058 -2073.0576 PRESSURE: 550 8732.48 -15.6881 -31.0626 -12.3626 9229.55 -24.371 -31.9398 -40.9049 8100.22 GPRESSURE: 550 -2071.97 -109.474 11.7447 -111.433 -1918.95 -5.42894 27.1767 11.2262 -2164.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 864.9951 5294.7703 13217.3073 48.4865 -211167.0798 2215.5999 44.5464 0.0000 0.0000 -189481.3743 0.0000 -189481.3743 -189481.3743 0.0000 8687.4189 -2051.8652 942428.8637 8687.4189 -2051.8652 LINE MINIMIZER BRACKET: DX 0.00114825 0.00114825 DU -245.582 234.132 DUDX -422775 -5392.3 411805 PRESSURE: 551 8699.26 0.583332 -19.7848 3.69881 9212.1 -23.9016 -20.5598 -40.8699 8089.64 GPRESSURE: 551 -2109.83 -89.2619 24.3131 -89.7758 -1933.96 -1.15194 40.0848 17.0343 -2167.22 ENERGY: 551 573.3568 5210.4095 13225.7376 48.2913 -210967.1974 2150.8948 44.6966 0.0000 0.0000 -189713.8108 0.0000 -189713.8108 -189713.8108 0.0000 8667.0018 -2070.3359 942428.8637 8667.0018 -2070.3359 LINE MINIMIZER BRACKET: DX 0.00114825 0.000114825 DU -245.582 1.69596 DUDX -422775 -5392.3 36255.8 PRESSURE: 552 8695.66 2.01878 -18.6298 5.11414 9210.1 -23.7281 -19.3959 -40.7368 8087.99 GPRESSURE: 552 -2114.11 -87.4144 25.5764 -87.7803 -1935.86 -0.708745 41.3713 17.6479 -2168.06 ENERGY: 552 558.4977 5206.5174 13226.6470 48.2929 -210946.7366 2146.4603 44.7128 0.0000 0.0000 -189715.6085 0.0000 -189715.6085 -189715.6085 0.0000 8664.5862 -2072.6773 942428.8637 8664.5862 -2072.6773 LINE MINIMIZER BRACKET: DX 1.53547e-05 9.94701e-05 DU -0.101706 1.79766 DUDX -5392.3 89.2248 36255.8 LINE MINIMIZER REDUCING GRADIENT FROM 404080 TO 404.08 PRESSURE: 553 8613.73 0.340788 17.1863 3.7011 9127.75 -11.0895 16.3803 -27.4451 8010.69 GPRESSURE: 553 -2167.38 -86.7648 79.0675 -83.9811 -1995.23 17.6913 89.1573 41.9585 -2252.27 ENERGY: 553 597.7421 5204.4778 13213.6875 48.1807 -211311.1997 2243.7946 44.4791 0.0000 0.0000 -189958.8379 0.0000 -189958.8379 -189958.8379 0.0000 8584.0540 -2138.2922 942428.8637 8584.0540 -2138.2922 PRESSURE: 554 8521.01 -6.08672 60.9328 -2.4607 9040.94 8.28753 60.0866 -7.41382 7904.72 GPRESSURE: 554 -2244.79 -90.8282 137.127 -85.9845 -2067.66 38.7706 141.398 69.2553 -2365.27 ENERGY: 554 1123.6550 5354.7638 13204.1904 48.9390 -211629.0683 2411.7968 44.3029 0.0000 0.0000 -189441.4203 0.0000 -189441.4203 -189441.4203 0.0000 8488.8935 -2225.9070 942428.8637 8488.8935 -2225.9070 LINE MINIMIZER BRACKET: DX 0.00153736 0.00153736 DU -243.229 517.418 DUDX -404080 88789.8 585827 PRESSURE: 555 8629.36 0.978984 10.1636 4.29235 9142.97 -13.8678 9.36493 -30.3407 8026.75 GPRESSURE: 555 -2155.9 -86.4967 69.0759 -84.2764 -1983.48 14.1681 80.2103 37.3627 -2234.88 ENERGY: 555 554.6086 5193.4553 13215.7689 48.1363 -211248.9493 2221.3668 44.5168 0.0000 0.0000 -189971.0967 0.0000 -189971.0967 -189971.0967 0.0000 8599.6933 -2124.7534 942428.8637 8599.6933 -2124.7534 LINE MINIMIZER BRACKET: DX 0.00126105 0.000276318 DU -255.488 12.2588 DUDX -404080 -619.426 88789.8 PRESSURE: 556 8627.81 0.92419 10.8545 4.24199 9141.45 -13.6014 10.0545 -30.0633 8025.19 GPRESSURE: 556 -2157.01 -86.5103 70.0675 -84.2394 -1984.63 14.5156 81.1 37.8157 -2236.57 ENERGY: 556 558.2051 5194.3172 13215.5559 48.1394 -211255.2175 2223.5139 44.5130 0.0000 0.0000 -189970.9729 0.0000 -189970.9729 -189970.9729 0.0000 8598.1531 -2126.0696 942428.8637 8598.1531 -2126.0696 LINE MINIMIZER BRACKET: DX 0.00126105 2.76318e-05 DU -255.488 0.123741 DUDX -404080 -619.426 8275.32 PRESSURE: 557 8629.21 0.974303 10.2353 4.28769 9142.82 -13.845 9.43706 -30.3172 8026.6 GPRESSURE: 557 -2156 -86.4979 69.1771 -84.2707 -1983.59 14.1995 80.3043 37.4041 -2235.04 ENERGY: 557 554.9612 5193.5392 13215.7475 48.1366 -211249.5424 2221.5865 44.5164 0.0000 0.0000 -189971.0550 0.0000 -189971.0550 -189971.0550 0.0000 8599.5454 -2124.8782 942428.8637 8599.5454 -2124.8782 LINE MINIMIZER BRACKET: DX 0.00126105 2.76318e-06 DU -255.488 0.0416731 DUDX -404080 -619.426 269.459 LINE MINIMIZER REDUCING GRADIENT FROM 396328 TO 396.328 PRESSURE: 558 8649.08 5.00455 0.249842 8.50114 9177.9 -3.33459 -0.536246 -19.3167 8060.38 GPRESSURE: 558 -2140.78 -85.1374 54.6005 -86.0797 -1949.74 24.4197 60.3184 45.3053 -2203.02 ENERGY: 558 549.6993 5171.1770 13206.4510 47.5475 -211510.4619 2303.7872 44.3820 0.0000 0.0000 -190187.4177 0.0000 -190187.4177 -190187.4177 0.0000 8629.1221 -2097.8468 942428.8637 8629.1221 -2097.8468 PRESSURE: 559 8661.21 7.05374 -6.69155 10.7323 9204.34 9.61323 -7.46414 -5.87861 8080.73 GPRESSURE: 559 -2138.44 -85.4394 42.7502 -89.8235 -1928.07 35.23 42.9839 54.17 -2183.54 ENERGY: 559 826.5856 5226.7366 13198.8174 47.5960 -211749.8526 2420.3522 44.2864 0.0000 0.0000 -189985.4784 0.0000 -189985.4784 -189985.4784 0.0000 8648.7637 -2083.3500 942428.8637 8648.7637 -2083.3500 LINE MINIMIZER BRACKET: DX 0.00106895 0.00106895 DU -216.363 201.939 DUDX -396328 -7496.72 386233 PRESSURE: 560 8650.63 5.29806 -0.576603 8.81235 9180.92 -2.15389 -1.36061 -18.0865 8063.01 GPRESSURE: 560 -2144.06 -82.54 53.3708 -86.0303 -1951.44 26.7048 56.966 47.2396 -2198.08 TIMING: 560 CPU: 2.4777, 0.00390796/step Wall: 2.4777, 0.00390796/step, 0.00156318 hours remaining, 249.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 564.6252 5173.2510 13205.6134 47.5230 -211535.3669 2313.8422 44.3707 0.0000 0.0000 -190186.1413 0.0000 -190186.1413 -190186.1413 0.0000 8631.5212 -2097.8615 942428.8637 8631.5212 -2097.8615 LINE MINIMIZER BRACKET: DX 0.00106895 0.000106895 DU -216.363 1.2764 DUDX -396328 -7496.72 31597.2 PRESSURE: 561 8649.39 5.05726 0.0868282 8.5564 9178.5 -3.11104 -0.698239 -19.0833 8060.9 GPRESSURE: 561 -2144.69 -82.5774 54.4177 -85.8022 -1953.6 25.8463 58.459 46.5618 -2200.09 ENERGY: 561 552.3494 5171.5036 13206.2892 47.5423 -211515.2397 2305.6986 44.3798 0.0000 0.0000 -190187.4768 0.0000 -190187.4768 -190187.4768 0.0000 8629.5963 -2099.4559 942428.8637 8629.5963 -2099.4559 LINE MINIMIZER BRACKET: DX 2.0614e-05 8.62814e-05 DU -0.0591439 1.33555 DUDX -7496.72 -20.1104 31597.2 LINE MINIMIZER REDUCING GRADIENT FROM 349855 TO 349.855 PRESSURE: 562 8685.06 0.624771 -12.9644 4.27889 9193.21 -6.49846 -13.7529 -21.9505 8085.93 GPRESSURE: 562 -2167.69 -82.4648 30.084 -95.8336 -1987.81 20.9557 34.9135 36.9569 -2201.47 ENERGY: 562 566.7893 5181.6969 13196.8833 47.5741 -211813.4911 2392.6446 44.2960 0.0000 0.0000 -190383.6068 0.0000 -190383.6068 -190383.6068 0.0000 8654.7335 -2118.9910 942428.8637 8654.7335 -2118.9910 PRESSURE: 563 8712.78 -6.99977 -23.9312 -3.19109 9192.08 -5.57272 -24.7243 -20.5043 8100.56 GPRESSURE: 563 -2201.17 -85.0887 7.5111 -109.001 -2040.45 18.8136 12.9785 30.2929 -2213.62 ENERGY: 563 881.3101 5276.2052 13189.2124 48.0568 -212089.2251 2512.8881 44.2539 0.0000 0.0000 -190137.2986 0.0000 -190137.2986 -190137.2986 0.0000 8668.4735 -2151.7432 942428.8637 8668.4735 -2151.7432 LINE MINIMIZER BRACKET: DX 0.00118771 0.00118771 DU -196.13 246.308 DUDX -349855 20503 394684 PRESSURE: 564 8681.87 1.21511 -11.7593 4.85398 9192.48 -6.34991 -12.5483 -21.8543 8083.91 GPRESSURE: 564 -2164.87 -82.3695 32.4414 -94.6869 -1983.53 21.3182 37.2044 37.7952 -2200.82 ENERGY: 564 551.8099 5176.9177 13197.7484 47.5510 -211784.6064 2382.4957 44.3025 0.0000 0.0000 -190383.7813 0.0000 -190383.7813 -190383.7813 0.0000 8652.7513 -2116.4110 942428.8637 8652.7513 -2116.4110 LINE MINIMIZER BRACKET: DX 0.00106894 0.000118771 DU -196.305 0.174489 DUDX -349855 -16789.2 20503 PRESSURE: 565 8683.34 0.952229 -12.3184 4.59898 9192.83 -6.4281 -13.1073 -21.9087 8084.85 GPRESSURE: 565 -2166.15 -82.412 31.3571 -95.2065 -1985.48 21.1389 36.1506 37.4037 -2201.11 ENERGY: 565 558.3196 5179.0065 13197.3495 47.5610 -211797.8973 2387.1162 44.2994 0.0000 0.0000 -190384.2450 0.0000 -190384.2450 -190384.2450 0.0000 8653.6751 -2117.5775 942428.8637 8653.6751 -2117.5775 LINE MINIMIZER BRACKET: DX 5.46072e-05 6.41639e-05 DU -0.463652 0.63814 DUDX -16789.2 316.344 20503 LINE MINIMIZER REDUCING GRADIENT FROM 411033 TO 411.033 PRESSURE: 566 8856.54 0.732456 10.7006 4.53568 9390.31 3.94788 9.84445 -10.8349 8201.1 GPRESSURE: 566 -2053.55 -70.4403 50.3861 -89.1534 -1856.65 27.2908 58.669 37.4418 -2127.91 ENERGY: 566 559.6450 5181.3816 13187.6096 47.1500 -212152.7840 2521.2618 44.2299 0.0000 0.0000 -190611.5060 0.0000 -190611.5060 -190611.5060 0.0000 8815.9833 -2012.7056 942428.8637 8815.9833 -2012.7056 PRESSURE: 567 9026.73 -2.26619 37.5506 1.69449 9573.47 19.908 36.6269 5.82237 8303.79 GPRESSURE: 567 -1949.89 -61.1131 71.8422 -86.1565 -1746.63 36.074 83.4577 39.938 -2065.81 ENERGY: 567 901.8219 5297.5524 13180.4377 47.2935 -212473.8940 2706.3003 44.2001 0.0000 0.0000 -190296.2881 0.0000 -190296.2881 -190296.2881 0.0000 8967.9981 -1920.7764 942428.8637 8967.9981 -1920.7764 LINE MINIMIZER BRACKET: DX 0.00120788 0.00120788 DU -227.261 315.218 DUDX -411033 35003.8 484182 PRESSURE: 568 8839.38 0.875522 8.22809 4.66331 9371.28 2.65987 7.37805 -12.1926 8190.11 GPRESSURE: 568 -2064.34 -71.5436 48.3726 -89.63 -1868.59 26.566 56.3093 37.3577 -2134.68 ENERGY: 568 544.0662 5176.0046 13188.4694 47.1658 -212118.7120 2505.6632 44.2351 0.0000 0.0000 -190613.1078 0.0000 -190613.1078 -190613.1078 0.0000 8800.2547 -2022.5385 942428.8637 8800.2547 -2022.5385 LINE MINIMIZER BRACKET: DX 0.00108709 0.000120788 DU -228.863 1.60177 DUDX -411033 -9954.08 35003.8 PRESSURE: 569 8843.06 0.846315 8.75658 4.63781 9375.36 2.9263 7.90596 -11.9113 8192.47 GPRESSURE: 569 -2062.02 -71.3089 48.8025 -89.5252 -1866.02 26.7142 56.8167 37.3742 -2133.22 ENERGY: 569 547.1120 5177.0456 13188.2832 47.1620 -212126.0377 2508.9662 44.2339 0.0000 0.0000 -190613.2348 0.0000 -190613.2348 -190613.2348 0.0000 8803.6311 -2020.4192 942428.8637 8803.6311 -2020.4192 LINE MINIMIZER BRACKET: DX 2.58955e-05 9.48924e-05 DU -0.127013 1.72878 DUDX -9954.08 -360.054 35003.8 LINE MINIMIZER REDUCING GRADIENT FROM 360943 TO 360.943 PRESSURE: 570 8839.96 11.0516 7.86047 14.9415 9325.45 5.23424 6.84231 -9.13187 8233.69 GPRESSURE: 570 -2088.69 -63.2796 48.3855 -81.5713 -1948.51 29.184 56.0149 34.9179 -2102.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 537.3334 5172.5035 13181.9274 46.8553 -212430.1531 2633.8291 44.2175 0.0000 0.0000 -190813.4869 0.0000 -190813.4869 -190813.4869 0.0000 8799.7009 -2046.6536 942428.8637 8799.7009 -2046.6536 PRESSURE: 571 8829.65 19.518 8.30247 23.5054 9266.08 9.58085 7.11639 -4.31256 8268.31 GPRESSURE: 571 -2124.44 -56.5774 48.5863 -75.0575 -2042.26 32.8375 55.6983 33.7518 -2079.07 ENERGY: 571 746.2828 5230.0285 13176.7730 46.8800 -212714.7959 2786.4910 44.2322 0.0000 0.0000 -190684.1085 0.0000 -190684.1085 -190684.1085 0.0000 8788.0134 -2081.9205 942428.8637 8788.0134 -2081.9205 LINE MINIMIZER BRACKET: DX 0.00100624 0.00100624 DU -200.252 129.378 DUDX -360943 -36316.4 293644 PRESSURE: 572 8839.17 12.0662 7.84613 15.9667 9319.36 5.60373 6.80872 -8.70925 8237.81 GPRESSURE: 572 -2092.19 -62.478 48.3768 -80.7888 -1958.29 29.5167 55.9619 34.7172 -2099.85 ENERGY: 572 549.5468 5175.8181 13181.3009 46.8415 -212462.4676 2649.2341 44.2176 0.0000 0.0000 -190815.5085 0.0000 -190815.5085 -190815.5085 0.0000 8798.7800 -2050.1091 942428.8637 8798.7800 -2050.1091 LINE MINIMIZER BRACKET: DX 0.000110808 0.00089543 DU -2.02158 131.4 DUDX -36316.4 -282.639 293644 LINE MINIMIZER REDUCING GRADIENT FROM 376343 TO 376.343 PRESSURE: 573 8842.96 -5.78466 -9.25715 -1.78738 9407.72 10.5223 -10.6977 -3.12218 8231.73 GPRESSURE: 573 -2066.68 -87.6801 28.8782 -103.769 -1853.68 40.0341 35.0372 40.2527 -2110.43 ENERGY: 573 601.7326 5168.1991 13171.0785 46.1117 -212908.4313 2864.8821 44.2848 0.0000 0.0000 -191012.1427 0.0000 -191012.1427 -191012.1427 0.0000 8827.4668 -2010.2637 942428.8637 8827.4668 -2010.2637 PRESSURE: 574 8841.13 -25.4392 -19.7486 -21.3452 9479.99 25.1531 -21.5916 12.1776 8206.97 GPRESSURE: 574 -2051.13 -113.782 14.4925 -127.825 -1768.07 56.5549 18.9582 51.2463 -2138.44 ENERGY: 574 1114.5141 5289.2743 13163.9856 46.4985 -213303.8412 3148.6105 44.4416 0.0000 0.0000 -190496.5165 0.0000 -190496.5165 -190496.5165 0.0000 8842.6990 -1985.8822 942428.8637 8842.6990 -1985.8822 LINE MINIMIZER BRACKET: DX 0.00145807 0.00145807 DU -196.634 515.626 DUDX -376343 107932 600529 PRESSURE: 575 8842.7 -1.65686 -6.03122 2.31956 9389.57 8.58442 -7.38189 -5.20896 8234.8 GPRESSURE: 575 -2071.36 -81.98 32.7701 -98.5642 -1875.13 37.1976 39.3179 38.5471 -2106.44 ENERGY: 575 550.3449 5158.6107 13173.0866 46.1777 -212813.4566 2811.4051 44.2621 0.0000 0.0000 -191029.5695 0.0000 -191029.5695 -191029.5695 0.0000 8822.3585 -2017.6412 942428.8637 8822.3585 -2017.6412 LINE MINIMIZER BRACKET: DX 0.00113398 0.000324092 DU -214.061 17.4269 DUDX -376343 -703.175 107932 PRESSURE: 576 8842.74 -2.06779 -6.37838 1.90926 9391.42 8.75955 -7.73794 -5.01967 8234.54 GPRESSURE: 576 -2070.86 -82.5489 32.3597 -99.0854 -1872.94 37.4711 38.8734 38.7079 -2106.8 ENERGY: 576 554.4545 5159.2737 13172.8790 46.1687 -212823.0919 2816.6102 44.2642 0.0000 0.0000 -191029.4416 0.0000 -191029.4416 -191029.4416 0.0000 8822.8982 -2016.8687 942428.8637 8822.8982 -2016.8687 LINE MINIMIZER BRACKET: DX 0.00113398 3.24092e-05 DU -214.061 0.127916 DUDX -376343 -703.175 10117.1 PRESSURE: 577 8842.71 -1.69782 -6.06776 2.2779 9389.76 8.60015 -7.42004 -5.19137 8234.78 GPRESSURE: 577 -2071.3 -82.0368 32.728 -98.6168 -1874.9 37.2226 39.2701 38.5614 -2106.48 ENERGY: 577 550.7456 5158.6741 13173.0657 46.1768 -212814.4100 2811.9247 44.2623 0.0000 0.0000 -191029.5608 0.0000 -191029.5608 -191029.5608 0.0000 8822.4164 -2017.5606 942428.8637 8822.4164 -2017.5606 LINE MINIMIZER BRACKET: DX 0.00113398 3.24092e-06 DU -214.061 0.00873792 DUDX -376343 -703.175 377.977 PRESSURE: 578 8842.71 -1.65904 -6.0366 2.31709 9389.59 8.58335 -7.38738 -5.20952 8234.8 GPRESSURE: 578 -2071.34 -81.9818 32.7651 -98.5681 -1875.11 37.1972 39.3123 38.5455 -2106.45 ENERGY: 578 550.3862 5158.6172 13173.0844 46.1776 -212813.5679 2811.4605 44.2621 0.0000 0.0000 -191029.5798 0.0000 -191029.5798 -191029.5798 0.0000 8822.3640 -2017.6337 942428.8637 8822.3640 -2017.6337 LINE MINIMIZER BRACKET: DX 3.35206e-07 2.90571e-06 DU -0.0103091 0.019047 DUDX -703.175 -591.755 377.977 PRESSURE: 579 8842.71 -1.66203 -6.04167 2.31355 9389.61 8.58539 -7.39242 -5.2069 8234.8 GPRESSURE: 579 -2071.34 -81.9881 32.7587 -98.5727 -1875.08 37.2002 39.3056 38.5478 -2106.45 ENERGY: 579 550.4220 5158.6229 13173.0825 46.1776 -212813.6494 2811.5111 44.2621 0.0000 0.0000 -191029.5712 0.0000 -191029.5712 -191029.5712 0.0000 8822.3707 -2017.6249 942428.8637 8822.3707 -2017.6249 LINE MINIMIZER BRACKET: DX 3.35206e-07 2.90571e-07 DU -0.0103091 0.00868533 DUDX -703.175 -591.755 -494.545 PRESSURE: 580 8842.71 -1.65849 -6.03633 2.317 9389.59 8.58268 -7.38756 -5.21051 8234.8 GPRESSURE: 580 -2072.88 -84.6933 32.452 -100.173 -1874.5 36.3888 39.4107 39.1886 -2108.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 550.3862 5158.6172 13173.0844 46.1776 -212813.5637 2811.4605 44.2621 0.0000 0.0000 -191029.5756 0.0000 -191029.5756 -191029.5756 0.0000 8822.3635 -2018.7440 942428.8637 8822.3635 -2018.7440 LINE MINIMIZER REDUCING GRADIENT FROM 410269 TO 410.269 PRESSURE: 581 8872.82 2.30214 3.07499 6.3295 9399.73 46.7798 1.33472 33.5244 8235.86 GPRESSURE: 581 -2025.73 -74.9824 47.0095 -95.8789 -1851.36 82.0952 51.8778 79.0102 -2128.47 ENERGY: 581 532.8917 5149.4913 13165.1292 45.7850 -213170.7658 2981.2004 44.3369 0.0000 0.0000 -191251.9312 0.0000 -191251.9312 -191251.9312 0.0000 8836.1374 -2001.8547 942428.8637 8836.1374 -2001.8547 PRESSURE: 582 8893.9 3.57456 14.7723 7.6531 9405.41 86.9096 12.6416 74.1911 8231.15 GPRESSURE: 582 -1988.33 -67.5739 63.9725 -93.6829 -1834.33 128.598 66.8029 119.664 -2153.03 ENERGY: 582 737.9212 5215.6969 13159.1784 45.8596 -213499.2414 3188.6466 44.4459 0.0000 0.0000 -191107.4929 0.0000 -191107.4929 -191107.4929 0.0000 8843.4844 -1991.8968 942428.8637 8843.4844 -1991.8968 LINE MINIMIZER BRACKET: DX 0.000987084 0.000987084 DU -222.356 144.438 DUDX -410269 -39436.4 334528 PRESSURE: 583 8875.48 2.56189 4.19068 6.5945 9400.52 50.9395 2.40786 37.7416 8235.62 GPRESSURE: 583 -2021.32 -74.0957 48.6914 -95.5486 -1849.29 86.9817 53.3436 83.2793 -2130.86 ENERGY: 583 544.2175 5152.8589 13164.4027 45.7707 -213206.9866 3001.3700 44.3468 0.0000 0.0000 -191254.0200 0.0000 -191254.0200 -191254.0200 0.0000 8837.2050 -2000.4882 942428.8637 8837.2050 -2000.4882 LINE MINIMIZER BRACKET: DX 0.000104775 0.000882309 DU -2.08871 146.527 DUDX -39436.4 35.3555 334528 LINE MINIMIZER REDUCING GRADIENT FROM 334265 TO 334.265 PRESSURE: 584 8997.4 0.894333 13.6855 4.99681 9536.37 28.6829 11.3847 16.0724 8340.51 GPRESSURE: 584 -1926.33 -75.745 56.3551 -104.467 -1744.89 65.7082 66.3552 52.1117 -2058.55 ENERGY: 584 567.7709 5141.2355 13155.7664 45.6602 -213632.4213 3220.7807 44.4925 0.0000 0.0000 -191456.7151 0.0000 -191456.7151 -191456.7151 0.0000 8958.0922 -1909.9258 942428.8637 8958.0922 -1909.9258 PRESSURE: 585 9111.31 -2.93371 29.9942 1.23932 9670.72 13.1261 27.1745 1.10461 8424.33 GPRESSURE: 585 -1848.23 -79.0191 66.9165 -114.962 -1647.74 48.333 81.8386 25.0689 -2006.37 ENERGY: 585 924.3454 5238.9718 13149.4930 46.1882 -214015.3009 3492.3789 44.6861 0.0000 0.0000 -191119.2376 0.0000 -191119.2376 -191119.2376 0.0000 9068.7875 -1834.1146 942428.8637 9068.7875 -1834.1146 LINE MINIMIZER BRACKET: DX 0.00140778 0.00140778 DU -202.695 337.477 DUDX -334265 47323.3 431793 PRESSURE: 586 8982.78 1.21666 12.1287 5.3108 9519.67 31.0698 9.89333 18.3882 8328.72 GPRESSURE: 586 -1937.09 -75.4656 55.2453 -103.264 -1757.34 68.1326 64.5913 55.7904 -2066.34 ENERGY: 586 546.7225 5136.6570 13156.7054 45.6399 -213582.0982 3190.9453 44.4719 0.0000 0.0000 -191460.9563 0.0000 -191460.9563 -191460.9563 0.0000 8943.7247 -1920.2546 942428.8637 8943.7247 -1920.2546 LINE MINIMIZER BRACKET: DX 0.00123366 0.000174122 DU -206.936 4.24118 DUDX -334265 -360.204 47323.3 PRESSURE: 587 8984.25 1.18306 12.285 5.27835 9521.35 30.8226 10.0416 18.1467 8329.92 GPRESSURE: 587 -1935.99 -75.4959 55.3595 -103.385 -1756.07 67.8825 64.7705 55.419 -2065.54 ENERGY: 587 548.5928 5137.0288 13156.6097 45.6415 -213587.1108 3193.9007 44.4739 0.0000 0.0000 -191460.8633 0.0000 -191460.8633 -191460.8633 0.0000 8945.1755 -1919.2022 942428.8637 8945.1755 -1919.2022 LINE MINIMIZER BRACKET: DX 0.00123366 1.74122e-05 DU -206.936 0.0930175 DUDX -334265 -360.204 4379.36 PRESSURE: 588 8982.94 1.20905 12.1479 5.30332 9519.86 31.0376 9.91058 18.3573 8328.85 GPRESSURE: 588 -1936.97 -75.4712 55.2609 -103.281 -1757.19 68.1014 64.6134 55.7482 -2066.26 ENERGY: 588 546.9072 5136.6934 13156.6958 45.6400 -213582.5146 3191.2424 44.4721 0.0000 0.0000 -191460.8636 0.0000 -191460.8636 -191460.8636 0.0000 8943.8808 -1920.1385 942428.8637 8943.8808 -1920.1385 LINE MINIMIZER BRACKET: DX 0.00123366 1.74122e-06 DU -206.936 0.0926661 DUDX -334265 -360.204 113.58 LINE MINIMIZER REDUCING GRADIENT FROM 350278 TO 350.278 PRESSURE: 589 9061.66 6.58429 29.7556 10.7898 9571.88 64.9782 26.9158 52.8592 8414.03 GPRESSURE: 589 -1933.33 -73.8177 56.6778 -94.9638 -1774.25 102.576 76.0811 86.3991 -2003.8 ENERGY: 589 592.5761 5152.8884 13148.5309 45.7276 -214055.0834 3434.4953 44.6757 0.0000 0.0000 -191636.1895 0.0000 -191636.1895 -191636.1895 0.0000 9015.8589 -1903.7925 942428.8637 9015.8589 -1903.7925 PRESSURE: 590 9124.6 6.91373 53.5386 11.2318 9616.14 103.261 50.097 91.7072 8482.38 GPRESSURE: 590 -1945.61 -77.2003 62.6312 -91.9329 -1799.5 138.847 92.1744 118.999 -1957.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 1025.6272 5290.1713 13143.0194 46.7073 -214481.0196 3733.2955 44.9549 0.0000 0.0000 -191197.2440 0.0000 -191197.2440 -191197.2440 0.0000 9074.3739 -1900.9392 942428.8637 9074.3739 -1900.9392 LINE MINIMIZER BRACKET: DX 0.00136805 0.00136805 DU -175.326 438.946 DUDX -350278 94985.6 545180 PRESSURE: 591 9046.3 5.86849 25.4747 10.0507 9561.57 57.3937 22.7628 45.1551 8397.4 GPRESSURE: 591 -1932.62 -73.724 56.0187 -96.2726 -1769.78 95.0862 73.2501 79.6856 -2015.61 ENERGY: 591 550.3535 5139.2606 13150.0462 45.6357 -213958.2413 3378.3219 44.6260 0.0000 0.0000 -191649.9974 0.0000 -191649.9974 -191649.9974 0.0000 9001.7578 -1906.0017 942428.8637 9001.7578 -1906.0017 LINE MINIMIZER BRACKET: DX 0.00107688 0.000291168 DU -189.134 13.8079 DUDX -350278 -443.354 94985.6 PRESSURE: 592 9047.86 5.94919 25.8878 10.134 9562.62 58.1383 23.1631 45.9124 8399.09 GPRESSURE: 592 -1932.66 -73.724 56.0743 -96.1325 -1770.2 95.8249 73.5233 80.3465 -2014.4 ENERGY: 592 553.7821 5140.3694 13149.8892 45.6430 -213968.0371 3383.8290 44.6309 0.0000 0.0000 -191649.8935 0.0000 -191649.8935 -191649.8935 0.0000 9003.1928 -1905.7536 942428.8637 9003.1928 -1905.7536 LINE MINIMIZER BRACKET: DX 0.00107688 2.91168e-05 DU -189.134 0.10396 DUDX -350278 -443.354 9069.17 PRESSURE: 593 9046.45 5.87653 25.5143 10.0595 9561.67 57.4686 22.8022 45.2322 8397.57 GPRESSURE: 593 -1932.63 -73.7253 56.0223 -96.2587 -1769.83 95.1591 73.2763 79.751 -2015.49 ENERGY: 593 550.6885 5139.3690 13150.0304 45.6364 -213959.2542 3378.8665 44.6265 0.0000 0.0000 -191650.0368 0.0000 -191650.0368 -191650.0368 0.0000 9001.8962 -1905.9821 942428.8637 9001.8962 -1905.9821 LINE MINIMIZER BRACKET: DX 2.91168e-06 2.62052e-05 DU -0.0393986 0.143359 DUDX -443.354 507.772 9069.17 PRESSURE: 594 9046.44 5.87624 25.5163 10.0588 9561.66 57.4594 22.8051 45.2225 8397.56 GPRESSURE: 594 -1932.63 -73.7235 56.0283 -96.2614 -1769.82 95.1492 73.2798 79.7444 -2015.5 ENERGY: 594 550.6549 5139.3582 13150.0320 45.6363 -213959.1512 3378.8156 44.6265 0.0000 0.0000 -191650.0278 0.0000 -191650.0278 -191650.0278 0.0000 9001.8846 -1905.9817 942428.8637 9001.8846 -1905.9817 LINE MINIMIZER BRACKET: DX 2.91168e-07 2.62052e-05 DU -0.00906996 0.143359 DUDX 412.889 507.772 9069.17 PRESSURE: 595 9046.45 5.87665 25.5144 10.0595 9561.67 57.4684 22.8022 45.2322 8397.57 GPRESSURE: 595 -1932.63 -73.7252 56.0225 -96.2587 -1769.83 95.1589 73.2763 79.7511 -2015.49 ENERGY: 595 550.6885 5139.3690 13150.0304 45.6364 -213959.2543 3378.8665 44.6265 0.0000 0.0000 -191650.0370 0.0000 -191650.0370 -191650.0370 0.0000 9001.8958 -1905.9824 942428.8637 9001.8958 -1905.9824 LINE MINIMIZER REDUCING GRADIENT FROM 351957 TO 351.957 PRESSURE: 596 9174.37 14.8377 4.39923 19.176 9682.54 62.0958 0.812711 50.3815 8506.33 GPRESSURE: 596 -1863.42 -57.504 25.3991 -72.2038 -1701.63 95.4324 32.4096 74.8101 -1932.51 ENERGY: 596 570.1377 5146.5221 13141.5533 44.8057 -214457.2548 3635.8797 44.8547 0.0000 0.0000 -191873.5015 0.0000 -191873.5015 -191873.5015 0.0000 9121.0776 -1832.5206 942428.8637 9121.0776 -1832.5206 PRESSURE: 597 9297.59 21.6412 -9.13029 26.1346 9803.97 71.9782 -13.5895 60.7866 8593.95 GPRESSURE: 597 -1808.28 -42.8664 -0.338521 -49.8432 -1638.81 96.7466 -4.04967 71.4098 -1867.56 ENERGY: 597 923.5984 5280.9935 13136.5523 44.7917 -214897.5986 3957.5951 45.1576 0.0000 0.0000 -191508.9100 0.0000 -191508.9100 -191508.9100 0.0000 9231.8383 -1771.5507 942428.8637 9231.8383 -1771.5507 LINE MINIMIZER BRACKET: DX 0.00146117 0.00146117 DU -223.465 364.591 DUDX -351957 46622.7 449603 PRESSURE: 598 9159.73 13.9263 6.45787 18.2461 9668.47 61.2922 2.97331 49.5169 8494.77 GPRESSURE: 598 -1870.64 -59.3193 28.761 -74.9401 -1709.22 95.3641 37.0163 75.3123 -1941.18 ENERGY: 598 550.4790 5139.0781 13142.3602 44.8599 -214401.9706 3602.7064 44.8242 0.0000 0.0000 -191877.6627 0.0000 -191877.6627 -191877.6627 0.0000 9107.6596 -1840.3474 942428.8637 9107.6596 -1840.3474 LINE MINIMIZER BRACKET: DX 0.00129048 0.000170686 DU -227.626 4.1612 DUDX -351957 -505.862 46622.7 PRESSURE: 599 9161.19 14.0144 6.24062 18.3358 9669.87 61.366 2.74628 49.5974 8495.95 GPRESSURE: 599 -1869.92 -59.1443 28.419 -74.6741 -1708.47 95.3671 36.5512 75.2577 -1940.29 ENERGY: 599 552.2335 5139.7322 13142.2771 44.8539 -214407.5514 3605.9817 44.8272 0.0000 0.0000 -191877.6458 0.0000 -191877.6458 -191877.6458 0.0000 9109.0037 -1839.5573 942428.8637 9109.0037 -1839.5573 LINE MINIMIZER BRACKET: DX 0.00129048 1.70686e-05 DU -227.626 0.0168884 DUDX -351957 -505.862 4174.92 PRESSURE: 600 9159.97 13.936 6.41705 18.2557 9668.71 61.3063 2.93086 49.5313 8494.97 GPRESSURE: 600 -1873.86 -59.545 27.4376 -73.3395 -1710.24 94.6697 36.161 76.0684 -1943.14 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0039134 s/step 0.022647 days/ns 249.422 MB memory TIMING: 600 CPU: 2.63445, 0.00391872/step Wall: 2.63445, 0.00391872/step, 0.00152395 hours remaining, 249.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 550.7726 5139.1875 13142.3461 44.8588 -214402.9035 3603.2553 44.8247 0.0000 0.0000 -191877.6584 0.0000 -191877.6584 -191877.6584 0.0000 9107.8848 -1842.4135 942428.8637 9107.8848 -1842.4135 LINE MINIMIZER BRACKET: DX 0.00129048 2.88716e-06 DU -227.626 0.00435843 DUDX -351957 -505.862 285.992 LINE MINIMIZER REDUCING GRADIENT FROM 316628 TO 316.628 PRESSURE: 601 9224.54 22.7244 28.6456 27.1823 9729.31 98.1632 24.1552 86.7407 8487 GPRESSURE: 601 -1817.58 -52.2522 48.2136 -69.765 -1662.09 131.062 55.9262 98.5858 -1991.45 ENERGY: 601 587.7419 5152.3364 13134.1671 44.5526 -214916.9628 3871.9107 45.0693 0.0000 0.0000 -192081.1848 0.0000 -192081.1848 -192081.1848 0.0000 9146.9510 -1823.7075 942428.8637 9146.9510 -1823.7075 PRESSURE: 602 9283.26 30.7642 56.3992 35.3595 9785.15 139.748 50.9052 128.677 8460.48 GPRESSURE: 602 -1770.01 -45.244 72.9618 -66.6387 -1618.6 170.953 79.3516 124.738 -2055.16 ENERGY: 602 985.7453 5278.9792 13128.6061 45.0364 -215373.4795 4205.6520 45.3827 0.0000 0.0000 -191684.0779 0.0000 -191684.0779 -191684.0779 0.0000 9176.2953 -1814.5886 942428.8637 9176.2953 -1814.5886 LINE MINIMIZER BRACKET: DX 0.00158019 0.00158019 DU -203.526 397.107 DUDX -316628 59993.7 442921 PRESSURE: 603 9214.72 21.3834 24.7489 25.8192 9720.08 91.9897 20.4185 80.5112 8489.6 GPRESSURE: 603 -1825.86 -53.3924 44.6615 -70.2828 -1669.34 125.056 52.5338 94.7882 -1982.63 ENERGY: 603 557.6857 5142.6493 13135.2894 44.5471 -214839.0170 3825.0918 45.0258 0.0000 0.0000 -192088.7278 0.0000 -192088.7278 -192088.7278 0.0000 9141.4683 -1825.9422 942428.8637 9141.4683 -1825.9422 LINE MINIMIZER BRACKET: DX 0.00132912 0.000251073 DU -211.069 7.543 DUDX -316628 -441.51 59993.7 PRESSURE: 604 9215.71 21.5207 25.1338 25.9583 9721.01 92.6007 20.7875 81.1274 8489.36 GPRESSURE: 604 -1825.02 -53.2772 45.0139 -70.2268 -1668.61 125.654 52.8695 95.162 -1983.49 ENERGY: 604 560.2789 5143.4847 13135.1739 44.5467 -214846.9065 3829.7083 45.0301 0.0000 0.0000 -192088.6838 0.0000 -192088.6838 -192088.6838 0.0000 9142.0251 -1825.7090 942428.8637 9142.0251 -1825.7090 LINE MINIMIZER BRACKET: DX 0.00132912 2.51073e-05 DU -211.069 0.0439664 DUDX -316628 -441.51 5578.04 PRESSURE: 605 9214.83 21.4001 24.7872 25.8366 9720.18 92.0484 20.456 80.5702 8489.59 GPRESSURE: 605 -1825.76 -53.3787 44.6961 -70.2729 -1669.26 125.113 52.5677 94.8212 -1982.71 ENERGY: 605 557.9427 5142.7321 13135.2777 44.5470 -214839.7874 3825.5619 45.0263 0.0000 0.0000 -192088.6996 0.0000 -192088.6996 -192088.6996 0.0000 9141.5307 -1825.9122 942428.8637 9141.5307 -1825.9122 LINE MINIMIZER BRACKET: DX 0.00132912 2.52779e-06 DU -211.069 0.0282236 DUDX -316628 -441.51 164.177 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 431531 TO 431.531 PRESSURE: 606 9194.15 13.0987 20.1682 17.5585 9726.37 54.728 15.7705 43.2354 8537.49 GPRESSURE: 606 -1843.83 -65.9404 41.595 -80.986 -1655.6 94.2678 60.8674 71.1537 -1920.66 ENERGY: 606 585.7108 5119.9174 13134.5170 44.2279 -214860.7485 3798.8213 45.0099 0.0000 0.0000 -192132.5443 0.0000 -192132.5443 -192132.5443 0.0000 9152.6677 -1806.6976 942428.8637 9152.6677 -1806.6976 PRESSURE: 607 9145.86 3.59005 22.3476 8.07562 9703.27 21.9573 17.8859 10.4499 8552.71 GPRESSURE: 607 -1897.89 -80.7339 42.9127 -93.5288 -1678.26 65.3258 73.5893 49.196 -1894.88 ENERGY: 607 1134.8868 5202.8961 13134.4762 44.1695 -214880.5675 3778.7850 45.0159 0.0000 0.0000 -191540.3380 0.0000 -191540.3380 -191540.3380 0.0000 9133.9463 -1823.6748 942428.8637 9133.9463 -1823.6748 LINE MINIMIZER BRACKET: DX 0.000837934 0.000837934 DU -43.8447 592.206 DUDX -431531 326982 1.0847e+06 PRESSURE: 608 9206.46 16.7997 21.3574 21.2501 9727.26 70.2608 16.9888 58.7748 8520.85 GPRESSURE: 608 -1831.59 -60.2344 42.3939 -76.127 -1657.04 107.304 56.6921 81.074 -1943 ENERGY: 608 509.9308 5116.6678 13134.7592 44.3330 -214851.8893 3809.5356 45.0142 0.0000 0.0000 -192191.6486 0.0000 -192191.6486 -192191.6486 0.0000 9151.5231 -1810.5443 942428.8637 9151.5231 -1810.5443 LINE MINIMIZER BRACKET: DX 0.000476763 0.000361171 DU -102.949 59.1044 DUDX -431531 -301.807 326982 LINE MINIMIZER REDUCING GRADIENT FROM 138437 TO 138.437 PRESSURE: 609 9153.06 20.9238 32.9121 25.3814 9642.41 86.7183 28.3055 75.0767 8479.43 GPRESSURE: 609 -1873.51 -67.7437 61.5342 -86.8213 -1739.55 128.096 86.5318 105.337 -1982.29 ENERGY: 609 619.5243 5131.6492 13133.8227 44.6036 -214968.9562 3752.3473 44.9809 0.0000 0.0000 -192242.0281 0.0000 -192242.0281 -192242.0281 0.0000 9091.6320 -1865.1164 942428.8637 9091.6320 -1865.1164 PRESSURE: 610 9081.32 26.967 51.5548 31.4325 9542.91 108.952 46.7114 97.1554 8417.81 GPRESSURE: 610 -1948.23 -72.064 82.9447 -94.444 -1850.56 149.54 118.694 130.573 -2045.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 1079.0927 5287.2797 13135.3649 46.0326 -215075.5786 3713.0322 44.9586 0.0000 0.0000 -191769.8179 0.0000 -191769.8179 -191769.8179 0.0000 9014.0138 -1948.0491 942428.8637 9014.0138 -1948.0491 LINE MINIMIZER BRACKET: DX 0.00225798 0.00225798 DU -50.3795 472.21 DUDX -138437 93689.7 323600 PRESSURE: 611 9176.83 19.0101 27.4017 23.4649 9678.4 79.3677 22.8911 67.7892 8498.59 GPRESSURE: 611 -1852.65 -65.0706 53.5348 -82.8298 -1702.72 119.615 74.1423 95.3835 -1963.58 ENERGY: 611 533.0534 5108.4767 13133.9079 44.3566 -214922.9030 3773.2397 44.9930 0.0000 0.0000 -192284.8757 0.0000 -192284.8757 -192284.8757 0.0000 9117.9402 -1839.6472 942428.8637 9117.9402 -1839.6472 LINE MINIMIZER BRACKET: DX 0.00134614 0.00091184 DU -93.2271 42.8476 DUDX -138437 -174.952 93689.7 PRESSURE: 612 9174.59 19.1886 27.8998 23.6437 9674.9 80.0563 23.3796 68.4722 8496.82 GPRESSURE: 612 -1854.49 -65.3587 54.3186 -83.2453 -1706.19 120.456 75.3603 96.3682 -1965.27 ENERGY: 612 539.1170 5109.7357 13133.8810 44.3728 -214927.5739 3771.0186 44.9917 0.0000 0.0000 -192284.4572 0.0000 -192284.4572 -192284.4572 0.0000 9115.4374 -1841.9828 942428.8637 9115.4374 -1841.9828 LINE MINIMIZER BRACKET: DX 0.00134614 9.1184e-05 DU -93.2271 0.418581 DUDX -138437 -174.952 9199.82 PRESSURE: 613 9176.6 19.0242 27.4532 23.4792 9678.06 79.4379 22.9416 67.8583 8498.41 GPRESSURE: 613 -1852.83 -65.1058 53.6154 -82.8747 -1703.06 119.702 74.2656 95.4836 -1963.75 ENERGY: 613 533.6340 5108.5922 13133.9050 44.3581 -214923.3576 3773.0147 44.9929 0.0000 0.0000 -192284.8607 0.0000 -192284.8607 -192284.8607 0.0000 9117.6905 -1839.8790 942428.8637 9117.6905 -1839.8790 LINE MINIMIZER BRACKET: DX 0.00134614 9.1184e-06 DU -93.2271 0.0150819 DUDX -138437 -174.952 762.501 PRESSURE: 614 9176.81 19.0134 27.4067 23.4683 9678.37 79.3744 22.8962 67.7964 8498.57 GPRESSURE: 614 -1852.66 -65.0728 53.5435 -82.8317 -1702.75 119.623 74.1538 95.395 -1963.6 ENERGY: 614 533.1112 5108.4882 13133.9076 44.3567 -214922.9540 3773.2180 44.9930 0.0000 0.0000 -192284.8794 0.0000 -192284.8794 -192284.8794 0.0000 9117.9151 -1839.6700 942428.8637 9117.9151 -1839.6700 LINE MINIMIZER BRACKET: DX 9.1184e-07 8.20656e-06 DU -0.00362381 0.0187057 DUDX -174.952 -81.2005 762.501 LINE MINIMIZER REDUCING GRADIENT FROM 224942 TO 224.942 PRESSURE: 615 9165.69 4.868 26.6865 9.32849 9681.48 52.4357 21.5122 40.5677 8444.76 GPRESSURE: 615 -1846.1 -86.4061 61.1054 -111.351 -1701.57 89.712 78.1062 62.48 -2037.92 ENERGY: 615 640.5191 5145.8145 13131.2668 45.9567 -215131.6958 3672.0041 44.9317 0.0000 0.0000 -192451.2028 0.0000 -192451.2028 -192451.2028 0.0000 9097.3064 -1861.8656 942428.8637 9097.3064 -1861.8656 PRESSURE: 616 9151.32 -8.56185 30.876 -4.09583 9673.81 30.3201 25.0377 18.1632 8378.83 GPRESSURE: 616 -1847.17 -108.019 71.7255 -139.849 -1715.18 62.3417 85.6587 32.2328 -2122.34 ENERGY: 616 1145.4211 5345.0951 13132.3238 49.5307 -215292.6843 3632.5143 44.9011 0.0000 0.0000 -191942.8981 0.0000 -191942.8981 -191942.8981 0.0000 9067.9856 -1894.8986 942428.8637 9067.9856 -1894.8986 LINE MINIMIZER BRACKET: DX 0.0022561 0.0022561 DU -166.323 508.305 DUDX -224942 76930.7 373986 PRESSURE: 617 9168.77 8.41381 26.4152 12.8729 9681.64 58.809 21.41 47.0169 8459.62 GPRESSURE: 617 -1847.15 -80.9218 58.9208 -104.034 -1700.5 97.0811 76.7819 70.6601 -2018.03 ENERGY: 617 574.9429 5120.8219 13131.5812 45.3569 -215082.7595 3691.7285 44.9445 0.0000 0.0000 -192473.3837 0.0000 -192473.3837 -192473.3837 0.0000 9103.3420 -1855.2256 942428.8637 9103.3420 -1855.2256 LINE MINIMIZER BRACKET: DX 0.00168006 0.000576039 DU -188.504 22.1809 DUDX -224942 103.786 76930.7 LINE MINIMIZER REDUCING GRADIENT FROM 464244 TO 464.244 PRESSURE: 618 9140.17 34.9234 8.04375 39.4634 9626.43 72.1649 2.32623 60.1467 8465.28 GPRESSURE: 618 -1909.14 -51.5727 33.9566 -72.1869 -1786.25 106.615 51.3906 85.9924 -2023.1 ENERGY: 618 567.9947 5135.7865 13128.6326 45.6092 -215283.9609 3638.2986 44.8914 0.0000 0.0000 -192722.7480 0.0000 -192722.7480 -192722.7480 0.0000 9077.2920 -1906.1631 942428.8637 9077.2920 -1906.1631 PRESSURE: 619 9103.96 62.3235 -4.42612 66.9441 9558.96 89.1344 -10.8548 76.892 8455.62 GPRESSURE: 619 -1985.26 -21.8134 11.5629 -39.5988 -1889.41 116.444 28.8484 101.483 -2043.45 ENERGY: 619 977.5272 5255.4209 13127.1045 46.1943 -215448.2897 3628.7841 44.8653 0.0000 0.0000 -192368.3934 0.0000 -192368.3934 -192368.3934 0.0000 9039.5142 -1972.7064 942428.8637 9039.5142 -1972.7064 LINE MINIMIZER BRACKET: DX 0.00118978 0.00118978 DU -249.364 354.355 DUDX -464244 44838.5 549401 PRESSURE: 620 9143.35 32.2273 9.62479 36.7581 9632.51 70.6692 3.97906 58.6738 8465.39 GPRESSURE: 620 -1902.14 -52.6567 37.6924 -74.3182 -1775.15 106.697 54.1358 84.2898 -2021.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 549.8840 5129.5400 13128.8638 45.5693 -215265.4470 3641.6152 44.8955 0.0000 0.0000 -192725.0793 0.0000 -192725.0793 -192725.0793 0.0000 9080.4162 -1899.6575 942428.8637 9080.4162 -1899.6575 LINE MINIMIZER BRACKET: DX 0.00107081 0.000118978 DU -251.696 2.33136 DUDX -464244 -6130.46 44838.5 PRESSURE: 621 9142.97 32.5451 9.43418 37.0776 9631.78 70.8455 3.77966 58.8472 8465.38 GPRESSURE: 621 -1902.95 -52.3066 37.4078 -73.9369 -1776.26 106.813 53.8455 84.475 -2021.81 ENERGY: 621 551.8194 5130.2207 13128.8355 45.5738 -215267.6972 3641.1984 44.8950 0.0000 0.0000 -192725.1544 0.0000 -192725.1544 -192725.1544 0.0000 9080.0450 -1900.3437 942428.8637 9080.0450 -1900.3437 LINE MINIMIZER BRACKET: DX 1.41766e-05 0.000104802 DU -0.0751063 2.40647 DUDX -6130.46 -81.4633 44838.5 LINE MINIMIZER REDUCING GRADIENT FROM 406602 TO 406.602 PRESSURE: 622 9129.76 17.2439 17.4998 21.9195 9712.48 38.0126 11.0665 25.7558 8456.3 GPRESSURE: 622 -1957.08 -62.453 38.3194 -78.447 -1731.46 62.3463 49.5792 46.0921 -2051.59 ENERGY: 622 590.2073 5125.9354 13125.2991 45.1856 -215440.9732 3627.3821 44.8740 0.0000 0.0000 -192882.0896 0.0000 -192882.0896 -192882.0896 0.0000 9099.5142 -1913.3743 942428.8637 9099.5142 -1913.3743 PRESSURE: 623 9097.14 6.08158 33.9021 10.9013 9766.77 8.87053 26.6906 -3.64491 8437.2 GPRESSURE: 623 -2034.58 -68.8275 46.4277 -79.067 -1719.3 19.7579 52.7197 9.37297 -2089.11 ENERGY: 623 1139.6847 5242.5073 13123.2057 45.6906 -215580.0903 3652.3648 44.8819 0.0000 0.0000 -192331.7554 0.0000 -192331.7554 -192331.7554 0.0000 9100.3685 -1947.6674 942428.8637 9100.3685 -1947.6674 LINE MINIMIZER BRACKET: DX 0.00125762 0.00125762 DU -156.935 550.334 DUDX -406602 156407 715546 PRESSURE: 624 9135.35 21.0788 14.4082 25.7149 9692.69 46.7873 8.19136 34.6027 8459.81 GPRESSURE: 624 -1939.65 -60.0253 37.3648 -77.6088 -1740.65 74.5498 50.0387 56.6292 -2042.55 ENERGY: 624 528.2035 5114.9467 13126.1340 45.2044 -215396.1289 3627.2422 44.8769 0.0000 0.0000 -192909.5212 0.0000 -192909.5212 -192909.5212 0.0000 9095.9492 -1907.6177 942428.8637 9095.9492 -1907.6177 LINE MINIMIZER BRACKET: DX 0.000907863 0.00034976 DU -184.367 27.4316 DUDX -406602 5.8906 156407 LINE MINIMIZER REDUCING GRADIENT FROM 291399 TO 291.399 PRESSURE: 625 9138.07 41.4088 12.8259 46.2264 9567.73 63.728 5.74492 51.3755 8447.62 GPRESSURE: 625 -1973.97 -38.511 36.6215 -56.0686 -1913.54 82.4538 50.2684 70.5433 -2076.03 ENERGY: 625 647.7970 5127.6023 13120.7866 44.9636 -215611.1492 3644.4854 44.8815 0.0000 0.0000 -192980.6326 0.0000 -192980.6326 -192980.6326 0.0000 9051.1388 -1987.8460 942428.8637 9051.1388 -1987.8460 PRESSURE: 626 9113.52 71.2663 18.9615 76.2666 9412.19 86.0959 11.0149 73.5763 8415.9 GPRESSURE: 626 -2040.22 -7.4671 41.7975 -25.1853 -2122.44 93.0994 56.7062 87.0074 -2130.03 ENERGY: 626 1352.0802 5295.5856 13117.9473 47.2103 -215795.9233 3698.0419 44.9091 0.0000 0.0000 -192240.1490 0.0000 -192240.1490 -192240.1490 0.0000 8980.5369 -2097.5631 942428.8637 8980.5369 -2097.5631 LINE MINIMIZER BRACKET: DX 0.0016378 0.0016378 DU -71.1114 740.484 DUDX -291399 203870 696425 PRESSURE: 627 9140.2 31.8556 12.5493 36.5995 9622.98 56.1087 5.82368 43.8263 8454.99 GPRESSURE: 627 -1955.95 -48.5398 36.2441 -66.095 -1837.86 78.8884 49.4401 64.5392 -2059.68 ENERGY: 627 527.3632 5103.8157 13122.6847 44.7614 -215526.1208 3632.9413 44.8769 0.0000 0.0000 -193049.6777 0.0000 -193049.6777 -193049.6777 0.0000 9072.7233 -1951.1631 942428.8637 9072.7233 -1951.1631 LINE MINIMIZER BRACKET: DX 0.00096268 0.000675116 DU -140.157 69.0451 DUDX -291399 -212.972 203870 LINE MINIMIZER REDUCING GRADIENT FROM 238642 TO 238.642 PRESSURE: 628 9168.16 10.2435 20.1123 15.1315 9677.75 48.1742 12.607 35.7942 8489.72 GPRESSURE: 628 -1940.09 -67.301 41.6246 -82.3403 -1781.13 74.8797 60.7881 64.135 -2032.96 ENERGY: 628 558.8187 5097.2847 13117.4002 45.1727 -215703.7968 3645.2905 44.9041 0.0000 0.0000 -193194.9258 0.0000 -193194.9258 -193194.9258 0.0000 9111.8763 -1918.0610 942428.8637 9111.8763 -1918.0610 PRESSURE: 629 9188.2 -11.6554 32.5953 -6.62352 9718.84 42.7077 24.3102 30.2299 8506.4 GPRESSURE: 629 -1939.24 -87.0871 48.356 -99.4389 -1744.45 70.1872 73.6314 62.9077 -2024.61 ENERGY: 629 890.5688 5202.4658 13114.3500 47.1729 -215862.1243 3680.6229 44.9555 0.0000 0.0000 -192881.9884 0.0000 -192881.9884 -192881.9884 0.0000 9137.8147 -1902.7679 942428.8637 9137.8147 -1902.7679 LINE MINIMIZER BRACKET: DX 0.00156904 0.00156904 DU -145.248 312.937 DUDX -238642 53062.9 343080 PRESSURE: 630 9163.64 14.2065 18.3776 19.0675 9668.77 49.4351 11.0142 37.0712 8484.74 GPRESSURE: 630 -1941.82 -63.7743 40.5581 -79.296 -1789.94 75.6534 58.5709 64.2458 -2036.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 530.7024 5090.0384 13118.1999 44.9794 -215672.8622 3641.3119 44.8973 0.0000 0.0000 -193202.7330 0.0000 -193202.7330 -193202.7330 0.0000 9105.7174 -1922.7442 942428.8637 9105.7174 -1922.7442 LINE MINIMIZER BRACKET: DX 0.0012832 0.000285847 DU -153.055 7.80712 DUDX -238642 -219.458 53062.9 LINE MINIMIZER REDUCING GRADIENT FROM 236591 TO 236.591 PRESSURE: 631 9113.08 37.6042 9.39495 42.5772 9612.96 50.9313 1.26898 38.386 8410.03 GPRESSURE: 631 -1977.57 -43.9844 36.2778 -55.413 -1827.12 78.234 46.6217 67.4975 -2124.45 ENERGY: 631 565.5300 5113.9927 13113.9321 45.3130 -215880.2630 3675.9219 44.9554 0.0000 0.0000 -193320.6179 0.0000 -193320.6179 -193320.6179 0.0000 9045.3574 -1976.3792 942428.8637 9045.3574 -1976.3792 PRESSURE: 632 9054.25 63.1961 3.74122 68.2802 9540.24 52.3391 -5.14772 39.6107 8319.72 GPRESSURE: 632 -2026 -22.4728 34.3975 -29.9453 -1884.91 79.4408 37.1904 68.9981 -2226.4 ENERGY: 632 909.7266 5232.3355 13111.2803 46.0051 -216070.0921 3731.9002 45.0498 0.0000 0.0000 -192993.7946 0.0000 -192993.7946 -192993.7946 0.0000 8971.4022 -2045.7699 942428.8637 8971.4022 -2045.7699 LINE MINIMIZER BRACKET: DX 0.00143881 0.00143881 DU -117.885 326.823 DUDX -236591 72723.2 381727 PRESSURE: 633 9125.73 31.9095 11.1855 36.8563 9627.59 50.5859 3.23902 38.0834 8429.01 GPRESSURE: 633 -1968.03 -48.7731 37.0675 -61.171 -1816.52 77.7664 49.2372 66.9276 -2102.48 ENERGY: 633 529.4614 5099.8263 13114.7925 45.2031 -215833.0748 3665.8619 44.9385 0.0000 0.0000 -193332.9911 0.0000 -193332.9911 -193332.9911 0.0000 9060.7767 -1962.3446 942428.8637 9060.7767 -1962.3446 LINE MINIMIZER BRACKET: DX 0.00110053 0.000338286 DU -130.258 12.3732 DUDX -236591 -182.095 72723.2 LINE MINIMIZER REDUCING GRADIENT FROM 222672 TO 222.672 PRESSURE: 634 9145.38 7.524 17.3999 12.5649 9635.07 42.7588 8.51559 30.0775 8439.63 GPRESSURE: 634 -1932.61 -78.6503 48.6171 -80.3561 -1798.73 74.3903 62.9065 66.7556 -2088.02 ENERGY: 634 593.1629 5096.5207 13110.8675 44.2806 -216052.8849 3719.8077 44.9983 0.0000 0.0000 -193443.2473 0.0000 -193443.2473 -193443.2473 0.0000 9073.3634 -1939.7857 942428.8637 9073.3634 -1939.7857 PRESSURE: 635 9152.62 -16.025 30.9354 -10.8899 9619.98 40.3075 21.1158 27.4485 8438.25 GPRESSURE: 635 -1915.31 -106.673 64.5552 -97.9626 -1808.12 73.4678 81.3131 68.8249 -2086.24 ENERGY: 635 1036.6452 5195.0317 13108.6907 44.4186 -216246.3521 3801.9290 45.0978 0.0000 0.0000 -193014.5391 0.0000 -193014.5391 -193014.5391 0.0000 9070.2851 -1936.5583 942428.8637 9070.2851 -1936.5583 LINE MINIMIZER BRACKET: DX 0.00170853 0.00170853 DU -110.256 428.708 DUDX -222672 93756.8 409314 PRESSURE: 636 9140.86 14.6745 14.788 19.687 9635.19 44.5046 6.18281 31.876 8437.76 GPRESSURE: 636 -1941.21 -69.9761 44.7161 -74.8515 -1801.16 75.1493 58.3391 66.5691 -2090.98 ENERGY: 636 534.7319 5086.6814 13111.8512 44.4440 -215990.4747 3700.8873 44.9764 0.0000 0.0000 -193466.9026 0.0000 -193466.9026 -193466.9026 0.0000 9071.2705 -1944.4502 942428.8637 9071.2705 -1944.4502 LINE MINIMIZER BRACKET: DX 0.00120254 0.000505992 DU -133.911 23.6553 DUDX -222672 -29.9753 93756.8 LINE MINIMIZER REDUCING GRADIENT FROM 250374 TO 250.374 PRESSURE: 637 9114.61 42.1885 15.1595 47.243 9565.71 67.0276 5.67957 54.217 8456.64 GPRESSURE: 637 -1997.39 -46.5723 43.7794 -44.3009 -1900.04 99.0972 61.1829 93.7449 -2080.76 ENERGY: 637 569.4194 5097.2321 13108.2073 44.5985 -216221.5577 3760.5827 45.0447 0.0000 0.0000 -193596.4730 0.0000 -193596.4730 -193596.4730 0.0000 9045.6501 -1992.7287 942428.8637 9045.6501 -1992.7287 PRESSURE: 638 9079.74 73.0446 18.599 78.1408 9475.2 92.0064 8.24415 79.0137 8469.89 GPRESSURE: 638 -2064.37 -19.9859 44.6943 -10.686 -2021.07 124.244 65.9827 122.078 -2075.08 ENERGY: 638 908.1155 5180.1474 13105.8785 46.5119 -216428.5804 3844.4536 45.1332 0.0000 0.0000 -193298.3404 0.0000 -193298.3404 -193298.3404 0.0000 9008.2759 -2053.5073 942428.8637 9008.2759 -2053.5073 LINE MINIMIZER BRACKET: DX 0.00137016 0.00137016 DU -129.57 298.133 DUDX -250374 61428.2 373877 PRESSURE: 639 9120.46 36.5127 14.8486 41.5587 9581.07 62.3961 5.53993 49.6224 8453.39 GPRESSURE: 639 -1985.47 -51.4134 43.821 -50.5575 -1878.79 94.2913 60.4554 88.2814 -2082.4 ENERGY: 639 538.4958 5089.4854 13108.8222 44.4333 -216177.8765 3746.9371 45.0297 0.0000 0.0000 -193604.6730 0.0000 -193604.6730 -193604.6730 0.0000 9051.6365 -1982.2206 942428.8637 9051.6365 -1982.2206 LINE MINIMIZER BRACKET: DX 0.00110039 0.000269775 DU -137.77 8.20002 DUDX -250374 -68.5024 61428.2 LINE MINIMIZER REDUCING GRADIENT FROM 289139 TO 289.139 PRESSURE: 640 9236.63 8.17542 -3.96842 13.32 9742.3 32.2333 -14.4798 19.272 8506.65 GPRESSURE: 640 -1920.16 -80.195 16.987 -79.2817 -1767.27 51.6858 27.5497 46.9144 -2070 TIMING: 640 CPU: 2.79171, 0.00393151/step Wall: 2.79171, 0.00393151/step, 0.00148524 hours remaining, 249.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 558.0632 5101.6374 13103.1924 45.8788 -216463.4707 3842.5907 45.1501 0.0000 0.0000 -193766.9581 0.0000 -193766.9581 -193766.9581 0.0000 9161.8590 -1919.1430 942428.8637 9161.8590 -1919.1430 PRESSURE: 641 9348.16 -18.4215 -19.3768 -13.1803 9884.94 5.53286 -31.0916 -7.6167 8544.37 GPRESSURE: 641 -1866.83 -107.117 -9.49509 -106.12 -1679.12 11.0178 -4.80114 4.27531 -2070.59 ENERGY: 641 951.5064 5247.0140 13100.3360 49.0058 -216702.8267 3981.3083 45.3120 0.0000 0.0000 -193328.3442 0.0000 -193328.3442 -193328.3442 0.0000 9259.1565 -1872.1809 942428.8637 9259.1565 -1872.1809 LINE MINIMIZER BRACKET: DX 0.00159841 0.00159841 DU -162.285 438.614 DUDX -289139 86082.5 459567 PRESSURE: 642 9210.4 14.5173 0.0191476 19.6388 9706.96 38.849 -10.2166 25.9293 8495.82 GPRESSURE: 642 -1934.02 -73.7976 23.1081 -72.9537 -1790.75 61.1043 35.0345 56.7355 -2071.69 ENERGY: 642 520.4845 5087.0287 13104.2349 45.3971 -216401.9942 3816.8619 45.1188 0.0000 0.0000 -193782.8683 0.0000 -193782.8683 -193782.8683 0.0000 9137.7277 -1932.1550 942428.8637 9137.7277 -1932.1550 LINE MINIMIZER BRACKET: DX 0.00123171 0.000366701 DU -178.195 15.9102 DUDX -289139 -268.938 86082.5 LINE MINIMIZER REDUCING GRADIENT FROM 239756 TO 239.756 PRESSURE: 643 9219.22 54.4955 18.5895 59.7661 9652.5 57.38 7.45476 44.3888 8545.29 GPRESSURE: 643 -1965.01 -32.0894 41.7384 -35.5296 -1890.31 77.3805 55.0915 77.1241 -2041.01 ENERGY: 643 577.5584 5110.0337 13099.3341 45.0899 -216662.1483 3917.2069 45.2102 0.0000 0.0000 -193867.7151 0.0000 -193867.7151 -193867.7151 0.0000 9139.0029 -1965.4438 942428.8637 9139.0029 -1965.4438 PRESSURE: 644 9220.42 94.5839 41.4892 100.004 9573.65 80.3354 29.4578 67.2703 8575 GPRESSURE: 644 -2008.77 10.2259 62.9609 2.37632 -2017.55 95.3391 78.2236 99.2057 -2029.12 ENERGY: 644 1018.7113 5237.9703 13096.4212 45.4687 -216895.2576 4044.5486 45.3672 0.0000 0.0000 -193406.7704 0.0000 -193406.7704 -193406.7704 0.0000 9123.0255 -2018.4784 942428.8637 9123.0255 -2018.4784 LINE MINIMIZER BRACKET: DX 0.00149093 0.00149093 DU -84.8468 460.945 DUDX -239756 125720 490770 PRESSURE: 645 9217.03 40.7118 11.7027 45.9308 9674.02 50.5017 0.87848 37.5349 8530.52 GPRESSURE: 645 -1952.89 -46.5261 35.0413 -48.4844 -1852.89 71.5917 47.8381 69.8865 -2049.4 ENERGY: 645 514.3695 5090.4032 13100.7978 45.1215 -216575.6485 3879.6634 45.1713 0.0000 0.0000 -193900.1218 0.0000 -193900.1218 -193900.1218 0.0000 9140.5229 -1951.7254 942428.8637 9140.5229 -1951.7254 LINE MINIMIZER BRACKET: DX 0.000977755 0.00051317 DU -117.253 32.4067 DUDX -239756 -188.617 125720 LINE MINIMIZER REDUCING GRADIENT FROM 179455 TO 179.455 PRESSURE: 646 9260.88 21.1925 -3.47514 26.51 9749.19 48.4927 -14.9706 35.4099 8516.04 GPRESSURE: 646 -1907.18 -68.9278 25.2776 -69.1837 -1772.49 69.2243 28.2197 74.9949 -2069.83 ENERGY: 646 554.3932 5078.9345 13096.1839 44.7668 -216768.1936 3956.0499 45.2559 0.0000 0.0000 -193992.6095 0.0000 -193992.6095 -193992.6095 0.0000 9175.3687 -1916.4976 942428.8637 9175.3687 -1916.4976 PRESSURE: 647 9297.71 1.24405 -15.9514 6.66004 9803.38 50.3101 -28.1165 37.1084 8492.62 GPRESSURE: 647 -1872.81 -91.6255 17.2254 -90.3523 -1715.77 69.1075 10.2898 82.4816 -2099.16 ENERGY: 647 856.2787 5139.1482 13093.2753 46.4286 -216945.2759 4048.4436 45.3923 0.0000 0.0000 -193716.3092 0.0000 -193716.3092 -193716.3092 0.0000 9197.9043 -1895.9121 942428.8637 9197.9043 -1895.9121 LINE MINIMIZER BRACKET: DX 0.00154483 0.00154483 DU -92.4877 276.3 DUDX -179455 59519.7 297524 PRESSURE: 648 9250.61 26.1077 0.0511307 31.4013 9732.42 48.635 -11.2768 35.5798 8520.48 GPRESSURE: 648 -1917.49 -63.3123 27.5472 -63.9725 -1790.3 69.6046 32.9522 73.4926 -2063.9 ENERGY: 648 519.8809 5075.0422 13097.1774 44.6636 -216721.6170 3935.5175 45.2300 0.0000 0.0000 -194004.1055 0.0000 -194004.1055 -194004.1055 0.0000 9167.8383 -1923.8966 942428.8637 9167.8383 -1923.8966 LINE MINIMIZER BRACKET: DX 0.00115976 0.000385078 DU -103.984 11.496 DUDX -179455 -28.7228 59519.7 LINE MINIMIZER REDUCING GRADIENT FROM 205259 TO 205.259 PRESSURE: 649 9218.08 43.4398 -1.51146 48.8481 9686.03 46.0093 -13.6005 32.937 8529.17 GPRESSURE: 649 -1940.99 -47.9678 35.4133 -53.478 -1831.86 64.3138 24.4713 71.8769 -2057.1 ENERGY: 649 556.9708 5092.5957 13091.9091 45.4556 -216952.5269 4017.9790 45.3111 0.0000 0.0000 -194102.3057 0.0000 -194102.3057 -194102.3057 0.0000 9144.4244 -1943.3174 942428.8637 9144.4244 -1943.3174 PRESSURE: 650 9178.61 62.7881 -0.597094 68.3105 9620.89 46.6347 -13.4479 33.5448 8528.31 GPRESSURE: 650 -1973.66 -30.6071 44.7342 -41.0353 -1893.49 60.9652 17.615 72.3046 -2059.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 841.2827 5189.6334 13088.4747 48.6154 -217167.5575 4119.0163 45.4178 0.0000 0.0000 -193835.1173 0.0000 -193835.1173 -193835.1173 0.0000 9109.2707 -1975.5027 942428.8637 9109.2707 -1975.5027 LINE MINIMIZER BRACKET: DX 0.00136734 0.00136734 DU -98.2002 267.188 DUDX -205259 61780 329616 PRESSURE: 651 9226.23 39.2515 -1.36709 44.6338 9698.42 46.3283 -13.2807 33.2609 8528.02 GPRESSURE: 651 -1934.74 -51.6926 33.4611 -56.0747 -1820.46 65.3684 26.2969 72.0778 -2057.85 ENERGY: 651 526.3726 5081.4827 13092.9661 45.0627 -216900.5192 3997.2871 45.2900 0.0000 0.0000 -194112.0580 0.0000 -194112.0580 -194112.0580 0.0000 9150.8902 -1937.6845 942428.8637 9150.8902 -1937.6845 LINE MINIMIZER BRACKET: DX 0.00105119 0.00031615 DU -107.953 9.75227 DUDX -205259 -103.243 61780 LINE MINIMIZER REDUCING GRADIENT FROM 190854 TO 190.854 PRESSURE: 652 9279.51 25.1582 15.2656 30.6772 9734.88 44.8731 2.32714 31.781 8543.75 GPRESSURE: 652 -1865.78 -62.5796 59.8852 -74.7907 -1783.02 61.5717 52.3429 71.2503 -2047.17 ENERGY: 652 569.8684 5097.5354 13087.1549 45.6661 -217169.6168 4107.1636 45.4238 0.0000 0.0000 -194216.8046 0.0000 -194216.8046 -194216.8046 0.0000 9186.0498 -1898.6546 942428.8637 9186.0498 -1898.6546 PRESSURE: 653 9326.28 11.4984 37.2324 17.1557 9754.44 46.7627 23.2668 33.6473 8542.7 GPRESSURE: 653 -1810.2 -73.2039 88.8358 -93.2323 -1767.57 58.7931 81.521 71.5981 -2053.03 ENERGY: 653 929.6246 5212.5365 13083.7742 47.3384 -217414.2926 4245.6394 45.6009 0.0000 0.0000 -193849.7786 0.0000 -193849.7786 -193849.7786 0.0000 9207.8079 -1876.9324 942428.8637 9207.8079 -1876.9324 LINE MINIMIZER BRACKET: DX 0.00178331 0.00178331 DU -104.747 367.026 DUDX -190854 73601.7 337807 PRESSURE: 654 9265.37 29.0284 10.1041 34.5095 9726.47 44.9308 -2.54959 31.8457 8541.09 GPRESSURE: 654 -1883.58 -59.5575 52.2807 -69.6007 -1791.14 62.5296 44.7602 71.3782 -2048.45 ENERGY: 654 526.0465 5082.9926 13088.5218 45.3900 -217097.1281 4073.7921 45.3822 0.0000 0.0000 -194235.0029 0.0000 -194235.0029 -194235.0029 0.0000 9177.6439 -1907.7218 942428.8637 9177.6439 -1907.7218 LINE MINIMIZER BRACKET: DX 0.00128741 0.000495905 DU -122.945 18.1982 DUDX -190854 -105.933 73601.7 LINE MINIMIZER REDUCING GRADIENT FROM 198322 TO 198.322 PRESSURE: 655 9242.34 50.6471 18.1396 56.2124 9691.56 47.0841 4.52536 33.9466 8510.94 GPRESSURE: 655 -1933.73 -34.9085 59.017 -48.7591 -1847.96 62.9147 52.4487 69.8144 -2093.4 ENERGY: 655 550.2928 5096.4395 13084.9940 45.0388 -217343.3647 4177.1516 45.5415 0.0000 0.0000 -194343.9065 0.0000 -194343.9065 -194343.9065 0.0000 9148.2803 -1958.3634 942428.8637 9148.2803 -1958.3634 PRESSURE: 656 9214.23 71.6617 28.6505 77.3096 9640.04 52.9529 14.0765 39.7621 8472.64 GPRESSURE: 656 -1991.04 -11.0215 67.5646 -28.8594 -1922.82 65.8413 62.2013 71.0819 -2146.18 ENERGY: 656 822.4490 5168.2592 13082.8345 45.5034 -217572.0284 4300.9426 45.7834 0.0000 0.0000 -194106.2564 0.0000 -194106.2564 -194106.2564 0.0000 9108.9696 -2020.0144 942428.8637 9108.9696 -2020.0144 LINE MINIMIZER BRACKET: DX 0.00141828 0.00141828 DU -108.904 237.65 DUDX -198322 45111.9 289875 PRESSURE: 657 9247 46.6937 16.4736 52.2434 9699.28 46.406 3.03757 33.278 8517.14 GPRESSURE: 657 -1923.88 -39.4085 57.643 -52.5438 -1836.07 62.6542 50.8748 69.9061 -2084.47 ENERGY: 657 527.0816 5089.5808 13085.5426 45.0441 -217299.0931 4156.5165 45.5058 0.0000 0.0000 -194349.8217 0.0000 -194349.8217 -194349.8217 0.0000 9154.4757 -1948.1400 942428.8637 9154.4757 -1948.1400 LINE MINIMIZER BRACKET: DX 0.00115584 0.000262438 DU -114.819 5.9152 DUDX -198322 -71.4009 45111.9 LINE MINIMIZER REDUCING GRADIENT FROM 233488 TO 233.488 PRESSURE: 658 9369.66 32.5383 -1.87242 38.1975 9827.02 45.1419 -16.5245 32.1462 8625.47 GPRESSURE: 658 -1843.55 -49.7907 30.4733 -66.3966 -1747.61 63.9638 21.6507 61.4191 -1994.16 ENERGY: 658 542.7627 5080.2152 13081.3822 44.0873 -217549.5254 4269.8820 45.6613 0.0000 0.0000 -194485.5347 0.0000 -194485.5347 -194485.5347 0.0000 9274.0518 -1861.7737 942428.8637 9274.0518 -1861.7737 PRESSURE: 659 9488.22 17.2748 -17.6494 23.0439 9940.23 47.9598 -33.516 35.0962 8725.89 GPRESSURE: 659 -1768.5 -61.0957 4.83309 -81.5059 -1675.31 67.5788 -5.73464 55.5313 -1911.85 ENERGY: 659 794.0441 5139.1854 13078.9785 45.6594 -217777.6863 4409.1447 45.8836 0.0000 0.0000 -194264.7906 0.0000 -194264.7906 -194264.7906 0.0000 9384.7804 -1785.2173 942428.8637 9384.7804 -1785.2173 LINE MINIMIZER BRACKET: DX 0.00134283 0.00134283 DU -135.713 220.744 DUDX -233488 31350.5 296676 PRESSURE: 660 9355.36 34.2744 0.15535 39.9211 9812.68 45.079 -14.3529 32.068 8613.07 GPRESSURE: 660 -1855.21 -48.5522 33.0848 -68.3948 -1755.91 63.0243 23.9637 61.2158 -2006.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 528.6124 5077.7303 13081.7841 44.0671 -217521.0379 4255.1409 45.6394 0.0000 0.0000 -194488.0637 0.0000 -194488.0637 -194488.0637 0.0000 9260.3684 -1872.3910 942428.8637 9260.3684 -1872.3910 LINE MINIMIZER BRACKET: DX 0.00118387 0.000158963 DU -138.242 2.52895 DUDX -233488 -83.3092 31350.5 LINE MINIMIZER REDUCING GRADIENT FROM 231082 TO 231.082 PRESSURE: 661 9382.93 52.1906 16.4958 57.9472 9825.91 46.4277 0.913261 33.4932 8660.61 GPRESSURE: 661 -1862.86 -24.4583 44.9869 -50.0074 -1778.84 71.723 35.1682 62.5066 -1987.37 ENERGY: 661 531.9394 5082.4455 13078.3048 45.3778 -217772.9807 4373.3788 45.7971 0.0000 0.0000 -194615.7373 0.0000 -194615.7373 -194615.7373 0.0000 9289.8158 -1876.3572 942428.8637 9289.8158 -1876.3572 PRESSURE: 662 9406.6 70.0832 35.8899 75.9499 9827.78 50.0104 19.2318 37.1542 8698.98 GPRESSURE: 662 -1877.35 -0.74917 58.5859 -32.176 -1815.23 81.4993 48.3912 65.1303 -1977.01 ENERGY: 662 740.1198 5146.3380 13076.1672 48.3134 -218007.9370 4512.2254 45.9803 0.0000 0.0000 -194438.7929 0.0000 -194438.7929 -194438.7929 0.0000 9311.1226 -1889.8633 942428.8637 9311.1226 -1889.8633 LINE MINIMIZER BRACKET: DX 0.00120772 0.00120772 DU -127.674 176.944 DUDX -231082 19855.6 272704 PRESSURE: 663 9380.36 50.3991 14.7221 56.1448 9825.12 46.1939 -0.753141 33.2521 8656.27 GPRESSURE: 663 -1861.76 -26.8592 43.7192 -51.8263 -1775.92 70.795 33.956 62.3165 -1988.85 ENERGY: 663 522.3701 5079.3238 13078.5934 45.1757 -217748.5379 4360.6612 45.7802 0.0000 0.0000 -194616.6336 0.0000 -194616.6336 -194616.6336 0.0000 9287.2508 -1875.5114 942428.8637 9287.2508 -1875.5114 LINE MINIMIZER BRACKET: DX 0.00108695 0.000120772 DU -128.57 0.896251 DUDX -231082 -5376.27 19855.6 PRESSURE: 664 9380.9 50.7858 15.0861 56.5327 9825.3 46.241 -0.411495 33.3004 8657.19 GPRESSURE: 664 -1861.99 -26.3455 43.979 -51.4355 -1776.52 70.99 34.2047 62.3547 -1988.53 ENERGY: 664 524.2085 5079.9284 13078.5317 45.2168 -217753.6950 4363.3157 45.7837 0.0000 0.0000 -194616.7101 0.0000 -194616.7101 -194616.7101 0.0000 9287.7951 -1875.6815 942428.8637 9287.7951 -1875.6815 LINE MINIMIZER BRACKET: DX 2.53687e-05 9.5403e-05 DU -0.0765224 0.972774 DUDX -5376.27 -87.7713 19855.6 LINE MINIMIZER REDUCING GRADIENT FROM 212583 TO 212.583 PRESSURE: 665 9461.94 43.2999 10.0068 49.2161 9912.33 56.493 -6.42442 43.6336 8660.36 GPRESSURE: 665 -1782.82 -32.2763 33.7733 -56.5623 -1689.14 81.5696 28.1956 70.9123 -2003.01 ENERGY: 665 530.3157 5077.4588 13074.2081 45.4692 -217977.6039 4478.0360 45.9495 0.0000 0.0000 -194726.1665 0.0000 -194726.1665 -194726.1665 0.0000 9344.8761 -1824.9904 942428.8637 9344.8761 -1824.9904 PRESSURE: 666 9538.11 34.315 7.65923 40.4007 9985.77 69.8508 -9.70405 57.0725 8656.12 GPRESSURE: 666 -1710.95 -39.3989 25.4571 -63.0344 -1617 93.8296 24.3617 81.3674 -2024.32 ENERGY: 666 742.6056 5126.6438 13071.0410 46.0263 -218188.1249 4609.6823 46.1519 0.0000 0.0000 -194545.9739 0.0000 -194545.9739 -194545.9739 0.0000 9393.3331 -1784.0900 942428.8637 9393.3331 -1784.0900 LINE MINIMIZER BRACKET: DX 0.0011947 0.0011947 DU -109.456 180.193 DUDX -212583 29388.2 272380 PRESSURE: 667 9452.38 44.2941 10.4767 50.1898 9902.49 55.0805 -5.84088 42.2113 8660.38 GPRESSURE: 667 -1792.03 -31.489 34.9145 -55.8667 -1698.92 80.1935 28.8064 69.7719 -2000.88 ENERGY: 667 518.5828 5074.9739 13074.6728 45.4224 -217951.1089 4463.2265 45.9274 0.0000 0.0000 -194728.3031 0.0000 -194728.3031 -194728.3031 0.0000 9338.4169 -1830.6116 942428.8637 9338.4169 -1830.6116 LINE MINIMIZER BRACKET: DX 0.00104962 0.000145075 DU -111.593 2.13653 DUDX -212583 -90.1487 29388.2 LINE MINIMIZER REDUCING GRADIENT FROM 205123 TO 205.123 PRESSURE: 668 9429.93 42.0753 22.1251 48.2154 9869.96 47.6548 4.84261 34.9774 8708.31 GPRESSURE: 668 -1810.38 -35.0086 45.7933 -58.9693 -1727.65 74.7529 54.7139 60.7518 -1951.4 ENERGY: 668 542.3679 5082.1466 13069.8311 44.5753 -218218.6870 4591.5372 46.0965 0.0000 0.0000 -194842.1324 0.0000 -194842.1324 -194842.1324 0.0000 9336.0693 -1829.8114 942428.8637 9336.0693 -1829.8114 PRESSURE: 669 9403.4 36.7268 36.5265 43.1112 9822.44 43.2876 18.2783 30.8003 8746.85 GPRESSURE: 669 -1835.01 -41.5052 57.9631 -65.2428 -1772.63 71.2727 82.395 53.9194 -1911.37 ENERGY: 669 786.0621 5158.1319 13066.7879 45.4591 -218470.7014 4740.8723 46.3273 0.0000 0.0000 -194627.0609 0.0000 -194627.0609 -194627.0609 0.0000 9324.2306 -1839.6687 942428.8637 9324.2306 -1839.6687 LINE MINIMIZER BRACKET: DX 0.00135147 0.00135147 DU -113.829 215.072 DUDX -205123 37196.3 282273 PRESSURE: 670 9433.64 42.618 20.1738 48.7205 9875.93 48.5966 3.03999 35.8894 8701.6 GPRESSURE: 670 -1807.16 -34.2742 44.0518 -58.2936 -1722.17 75.4681 50.6278 62.0053 -1958.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 524.4531 5076.5792 13070.4557 44.5956 -218178.7158 4570.5733 46.0666 0.0000 0.0000 -194845.9923 0.0000 -194845.9923 -194845.9923 0.0000 9337.0572 -1829.2286 942428.8637 9337.0572 -1829.2286 LINE MINIMIZER BRACKET: DX 0.00114447 0.000207004 DU -117.689 3.85989 DUDX -205123 -148.726 37196.3 LINE MINIMIZER REDUCING GRADIENT FROM 195752 TO 195.752 PRESSURE: 671 9489.27 36.7999 35.4316 43.1566 9916.08 58.1371 17.3359 45.5779 8682.17 GPRESSURE: 671 -1740.77 -42.2433 64.3224 -64.0973 -1686.13 85.8591 79.0968 69.3133 -1981.97 ENERGY: 671 548.6592 5075.4159 13066.8593 45.1846 -218458.0422 4716.5130 46.2654 0.0000 0.0000 -194959.1448 0.0000 -194959.1448 -194959.1448 0.0000 9362.5065 -1802.9584 942428.8637 9362.5065 -1802.9584 PRESSURE: 672 9540.28 28.1217 54.2674 34.7344 9945.08 71.818 35.211 59.4058 8649.46 GPRESSURE: 672 -1683.56 -53.3127 87.1751 -73.1232 -1663.88 98.189 110.72 78.8074 -2018.19 ENERGY: 672 804.9070 5140.4623 13065.0914 48.4211 -218720.5004 4885.6912 46.5227 0.0000 0.0000 -194729.4047 0.0000 -194729.4047 -194729.4047 0.0000 9378.2742 -1788.5455 942428.8637 9378.2742 -1788.5455 LINE MINIMIZER BRACKET: DX 0.0014518 0.0014518 DU -113.152 229.74 DUDX -195752 40021.2 276637 PRESSURE: 673 9480.18 37.9961 32.5931 44.3102 9910.07 56.2254 14.661 43.64 8686.42 GPRESSURE: 673 -1751.35 -40.6676 60.6984 -62.8933 -1691.24 83.9628 74.0313 67.9277 -1977.06 ENERGY: 673 528.1745 5070.9040 13067.3405 44.8949 -218411.8123 4690.1838 46.2276 0.0000 0.0000 -194964.0871 0.0000 -194964.0871 -194964.0871 0.0000 9358.8916 -1806.5483 942428.8637 9358.8916 -1806.5483 LINE MINIMIZER BRACKET: DX 0.00120552 0.000246279 DU -118.095 4.94226 DUDX -195752 -108.996 40021.2 LINE MINIMIZER REDUCING GRADIENT FROM 215921 TO 215.921 PRESSURE: 674 9490.61 42.5699 28.4304 49.1645 9933.6 44.5822 9.56031 32.2116 8731.87 GPRESSURE: 674 -1764.42 -34.6798 50.2026 -57.2674 -1693.33 66.1436 55.3467 51.0369 -1951.57 ENERGY: 674 537.1206 5077.8991 13063.0837 46.3128 -218703.4239 4833.4951 46.4235 0.0000 0.0000 -195099.0892 0.0000 -195099.0892 -195099.0892 0.0000 9385.3596 -1803.1033 942428.8637 9385.3596 -1803.1033 PRESSURE: 675 9499.53 45.6277 27.8425 52.5012 9947.25 34.7417 8.03352 22.585 8768.38 GPRESSURE: 675 -1781.75 -30.2587 41.9934 -53.3797 -1706.74 49.3716 39.4406 35.225 -1933.85 ENERGY: 675 730.1591 5139.8800 13059.9777 48.9536 -218978.0067 4999.5634 46.6553 0.0000 0.0000 -194952.8176 0.0000 -194952.8176 -194952.8176 0.0000 9405.0551 -1807.4447 942428.8637 9405.0551 -1807.4447 LINE MINIMIZER BRACKET: DX 0.00126975 0.00126975 DU -135.002 146.272 DUDX -215921 3915.44 226788 PRESSURE: 676 9489.65 42.1741 28.6762 48.74 9931.7 45.663 9.89996 33.2711 8727.75 GPRESSURE: 676 -1762.9 -35.2139 51.1479 -57.7591 -1692.59 67.8743 57.0986 52.6842 -1953.73 ENERGY: 676 527.9348 5074.7318 13063.4572 46.1174 -218674.9860 4818.1793 46.4023 0.0000 0.0000 -195098.1633 0.0000 -195098.1633 -195098.1633 0.0000 9383.0314 -1803.0741 942428.8637 9383.0314 -1803.0741 LINE MINIMIZER BRACKET: DX 0.000126975 0.00126975 DU -0.925894 146.272 DUDX -18248.8 3915.44 226788 PRESSURE: 677 9490.44 42.505 28.4636 49.0941 9933.28 44.7718 9.60866 32.3967 8731.16 GPRESSURE: 677 -1764.14 -34.7663 50.3627 -57.3515 -1693.18 66.4444 55.6493 51.3309 -1951.93 ENERGY: 677 535.3787 5077.2966 13063.1478 46.2778 -218698.4578 4830.8068 46.4197 0.0000 0.0000 -195099.1303 0.0000 -195099.1303 -195099.1303 0.0000 9384.9591 -1803.0867 942428.8637 9384.9591 -1803.0867 LINE MINIMIZER BRACKET: DX 0.000104795 2.21801e-05 DU -0.967011 0.0411176 DUDX -18248.8 6.94312 3915.44 LINE MINIMIZER REDUCING GRADIENT FROM 243227 TO 243.227 PRESSURE: 678 9580.68 46.9202 25.6716 53.7149 10023.9 60.771 6.01081 48.5277 8791.16 GPRESSURE: 678 -1702.45 -29.4499 36.404 -51.2429 -1630.33 80.0762 46.7513 69.0682 -1914.47 ENERGY: 678 528.1110 5070.2728 13060.0684 45.4401 -218949.1615 4964.0050 46.6015 0.0000 0.0000 -195234.6626 0.0000 -195234.6626 -195234.6626 0.0000 9465.2637 -1749.0803 942428.8637 9465.2637 -1749.0803 PRESSURE: 679 9670.26 49.2288 24.922 56.2294 10103.9 79.4617 4.45572 67.349 8846.66 GPRESSURE: 679 -1641.56 -25.9744 24.1039 -47.0582 -1578.02 95.454 39.9519 88.625 -1880.5 ENERGY: 679 672.8214 5101.4000 13057.8286 44.9728 -219184.9650 5116.1253 46.8146 0.0000 0.0000 -195145.0023 0.0000 -195145.0023 -195145.0023 0.0000 9540.2684 -1700.0249 942428.8637 9540.2684 -1700.0249 LINE MINIMIZER BRACKET: DX 0.00101708 0.00101708 DU -135.532 89.6603 DUDX -243227 -23030.2 199117 PRESSURE: 680 9589.99 47.2603 25.5032 54.0761 10032.7 62.5828 5.75966 50.3532 8797.12 GPRESSURE: 680 -1697.75 -28.4091 32.8183 -51.2987 -1626.09 80.3288 46.2958 70.3721 -1910.47 TIMING: 680 CPU: 2.94897, 0.00393162/step Wall: 2.94897, 0.00393161/step, 0.00144159 hours remaining, 249.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 536.0304 5071.7393 13059.7974 45.3750 -218974.2153 4978.8562 46.6221 0.0000 0.0000 -195235.7949 0.0000 -195235.7949 -195235.7949 0.0000 9473.2766 -1744.7711 942428.8637 9473.2766 -1744.7711 LINE MINIMIZER BRACKET: DX 0.000105336 0.000911745 DU -1.13228 90.7926 DUDX -23030.2 -138.412 199117 LINE MINIMIZER REDUCING GRADIENT FROM 266875 TO 266.875 PRESSURE: 681 9640.21 34.5264 42.957 41.5286 10064.7 66.0721 22.2403 53.9827 8839.45 GPRESSURE: 681 -1674 -41.2621 43.1947 -62.4415 -1625.99 82.4113 71.4976 77.2512 -1887.23 ENERGY: 681 522.6804 5069.8458 13056.8143 44.2604 -219269.1353 5145.6718 46.8533 0.0000 0.0000 -195383.0093 0.0000 -195383.0093 -195383.0093 0.0000 9514.7969 -1729.0725 942428.8637 9514.7969 -1729.0725 PRESSURE: 682 9689.92 19.5993 61.9861 26.787 10086.8 72.539 40.2968 60.5905 8876.03 GPRESSURE: 682 -1652.64 -56.4281 54.239 -75.9463 -1636.91 85.8657 98.0114 85.747 -1868.3 ENERGY: 682 676.4270 5121.6344 13055.3264 44.7954 -219544.6133 5337.5217 47.1225 0.0000 0.0000 -195261.7859 0.0000 -195261.7859 -195261.7859 0.0000 9550.9160 -1719.2840 942428.8637 9550.9160 -1719.2840 LINE MINIMIZER BRACKET: DX 0.001048 0.001048 DU -147.214 121.223 DUDX -266875 -13305.5 245115 PRESSURE: 683 9645.19 33.1279 44.7979 40.1486 10067.4 66.5913 23.9842 54.5164 8843.35 GPRESSURE: 683 -1671.78 -42.6734 44.282 -63.6942 -1626.61 82.705 74.0981 78.0308 -1885.17 ENERGY: 683 530.5363 5072.5853 13056.5988 44.2366 -219297.6244 5163.6685 46.8785 0.0000 0.0000 -195383.1204 0.0000 -195383.1204 -195383.1204 0.0000 9518.6302 -1727.8513 942428.8637 9518.6302 -1727.8513 LINE MINIMIZER BRACKET: DX 0.0001048 0.000943204 DU -0.111151 121.335 DUDX -13305.5 12272 245115 PRESSURE: 684 9642.9 33.773 43.9485 40.7853 10066.2 66.3499 23.1797 54.2683 8841.58 GPRESSURE: 684 -1672.79 -42.0176 43.7832 -63.1177 -1626.3 82.5704 72.9004 77.6683 -1886.1 ENERGY: 684 526.7119 5071.2536 13056.6962 44.2455 -219284.4813 5155.3664 46.8669 0.0000 0.0000 -195383.3410 0.0000 -195383.3410 -195383.3410 0.0000 9516.8831 -1728.3945 942428.8637 9516.8831 -1728.3945 LINE MINIMIZER BRACKET: DX 5.65686e-05 4.82319e-05 DU -0.331662 0.220511 DUDX -13305.5 476.045 12272 PRESSURE: 685 9642.63 33.8496 43.8491 40.8608 10066 66.3246 23.0854 54.2422 8841.36 GPRESSURE: 685 -1672.91 -41.942 43.7252 -63.0482 -1626.26 82.5575 72.7574 77.6283 -1886.22 ENERGY: 685 526.2866 5071.1049 13056.7078 44.2467 -219282.9614 5154.3888 46.8655 0.0000 0.0000 -195383.3611 0.0000 -195383.3611 -195383.3611 0.0000 9516.6725 -1728.4633 942428.8637 9516.6725 -1728.4633 LINE MINIMIZER BRACKET: DX 5.09118e-05 5.65686e-06 DU -0.351802 0.0201404 DUDX -13305.5 -906.842 476.045 PRESSURE: 686 9642.66 33.8431 43.8604 40.8543 10066 66.3229 23.0966 54.2414 8841.38 GPRESSURE: 686 -1672.9 -41.9482 43.7334 -63.0544 -1626.27 82.554 72.7726 77.6303 -1886.21 ENERGY: 686 526.3295 5071.1199 13056.7066 44.2466 -219283.1374 5154.4885 46.8656 0.0000 0.0000 -195383.3806 0.0000 -195383.3806 -195383.3806 0.0000 9516.6910 -1728.4594 942428.8637 9516.6910 -1728.4594 LINE MINIMIZER BRACKET: DX 5.74172e-07 5.08269e-06 DU -0.0195426 0.039683 DUDX -906.842 -766.437 476.045 PRESSURE: 687 9642.68 33.8324 43.8667 40.8437 10066 66.3301 23.1013 54.2477 8841.4 GPRESSURE: 687 -1672.89 -41.9563 43.7352 -63.0639 -1626.27 82.5595 72.7817 77.6367 -1886.2 ENERGY: 687 526.3676 5071.1332 13056.7056 44.2465 -219283.2602 5154.5713 46.8658 0.0000 0.0000 -195383.3703 0.0000 -195383.3703 -195383.3703 0.0000 9516.7110 -1728.4525 942428.8637 9516.7110 -1728.4525 LINE MINIMIZER BRACKET: DX 5.74172e-07 5.08269e-07 DU -0.0195426 0.0103077 DUDX -906.842 -766.437 -642.132 PRESSURE: 688 9642.66 33.843 43.8605 40.8543 10066 66.3229 23.0965 54.2411 8841.38 GPRESSURE: 688 -1672.9 -41.9483 43.7334 -63.0544 -1626.27 82.554 72.7726 77.63 -1886.21 ENERGY: 688 526.3295 5071.1199 13056.7066 44.2466 -219283.1373 5154.4885 46.8656 0.0000 0.0000 -195383.3805 0.0000 -195383.3805 -195383.3805 0.0000 9516.6917 -1728.4587 942428.8637 9516.6917 -1728.4587 LINE MINIMIZER REDUCING GRADIENT FROM 209706 TO 209.706 PRESSURE: 689 9703.47 51.0713 35.1786 58.2193 10116.4 67.2793 13.533 55.3949 8901.37 GPRESSURE: 689 -1616.62 -27.4511 35.284 -44.7185 -1585.95 83.0867 62.6486 74.684 -1838.57 ENERGY: 689 529.0965 5065.4895 13053.1334 44.0295 -219525.9005 5297.4513 47.0534 0.0000 0.0000 -195489.6468 0.0000 -195489.6468 -195489.6468 0.0000 9573.7313 -1680.3775 942428.8637 9573.7313 -1680.3775 PRESSURE: 690 9761.96 67.4729 28.362 74.7584 10155.4 69.683 5.83453 57.9972 8952.74 GPRESSURE: 690 -1565.2 -13.9127 27.3943 -27.2885 -1558.37 84.3806 53.5188 72.6043 -1798.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 705.2138 5106.5365 13050.6593 45.0917 -219755.7161 5457.1692 47.2788 0.0000 0.0000 -195343.7668 0.0000 -195343.7668 -195343.7668 0.0000 9623.3803 -1640.7912 942428.8637 9623.3803 -1640.7912 LINE MINIMIZER BRACKET: DX 0.00110484 0.00110484 DU -106.266 145.88 DUDX -209706 17625.2 246524 PRESSURE: 691 9697.51 49.3792 35.9578 56.514 10111.8 67.1143 14.3995 55.2112 8895.77 GPRESSURE: 691 -1622.02 -28.8609 36.1036 -46.5226 -1589.39 82.9985 63.6287 74.952 -1842.95 ENERGY: 691 521.0175 5063.9244 13053.4414 43.9930 -219502.1354 5282.4290 47.0329 0.0000 0.0000 -195490.2973 0.0000 -195490.2973 -195490.2973 0.0000 9568.3739 -1684.7865 942428.8637 9568.3739 -1684.7865 LINE MINIMIZER BRACKET: DX 0.000994353 0.000110484 DU -106.917 0.650458 DUDX -209706 -5233.81 17625.2 PRESSURE: 692 9698.92 49.7783 35.7767 56.9166 10112.9 67.1586 14.1973 55.2591 8897.1 GPRESSURE: 692 -1620.74 -28.5276 35.9149 -46.0974 -1588.57 83.0246 63.4045 74.8964 -1841.91 ENERGY: 692 522.7612 5064.2466 13053.3680 44.0004 -219507.7303 5285.9495 47.0377 0.0000 0.0000 -195490.3670 0.0000 -195490.3670 -195490.3670 0.0000 9569.6419 -1683.7405 942428.8637 9569.6419 -1683.7405 LINE MINIMIZER BRACKET: DX 2.59977e-05 8.44859e-05 DU -0.0696721 0.72013 DUDX -5233.81 131.854 17625.2 LINE MINIMIZER REDUCING GRADIENT FROM 195749 TO 195.749 PRESSURE: 693 9728.72 34.6546 39.4425 41.9004 10140.5 59.1043 16.856 47.3123 8907.9 GPRESSURE: 693 -1593.13 -44.7217 44.1294 -62.1946 -1563.28 82.4957 69.6102 66.2911 -1850.46 ENERGY: 693 538.4264 5070.9593 13049.4112 45.1598 -219812.7484 5446.9008 47.2504 0.0000 0.0000 -195614.6406 0.0000 -195614.6406 -195614.6406 0.0000 9592.3631 -1668.9566 942428.8637 9592.3631 -1668.9566 PRESSURE: 694 9756.19 19.0902 44.5644 26.445 10155.3 53.7472 20.9696 42.062 8910.88 GPRESSURE: 694 -1569.66 -60.8245 53.0803 -78.0884 -1551.96 83.4479 77.2285 59.4277 -1865.67 ENERGY: 694 742.3532 5136.9660 13046.7920 47.2744 -220100.3774 5630.1414 47.5095 0.0000 0.0000 -195449.3409 0.0000 -195449.3409 -195449.3409 0.0000 9607.4718 -1662.4309 942428.8637 9607.4718 -1662.4309 LINE MINIMIZER BRACKET: DX 0.00136707 0.00136707 DU -124.274 165.3 DUDX -195749 14510 228112 PRESSURE: 695 9725.86 36.1905 39.0129 43.4268 10138.3 59.7963 16.5265 47.9942 8907.2 GPRESSURE: 695 -1595.68 -43.0968 43.2763 -60.5941 -1565.14 82.4896 68.9184 67.0827 -1849.28 ENERGY: 695 528.3853 5067.6129 13049.7479 45.0020 -219782.9518 5429.8574 47.2270 0.0000 0.0000 -195615.1194 0.0000 -195615.1194 -195615.1194 0.0000 9590.4598 -1670.0323 942428.8637 9590.4598 -1670.0323 LINE MINIMIZER BRACKET: DX 0.00123036 0.000136707 DU -124.752 0.478789 DUDX -195749 -6695.59 14510 PRESSURE: 696 9726.8 35.6879 39.1553 42.9274 10139 59.5629 16.636 47.7637 8907.43 GPRESSURE: 696 -1594.84 -43.6267 43.5578 -61.1198 -1564.52 82.4864 69.1447 66.8183 -1849.66 ENERGY: 696 531.4721 5068.6424 13049.6361 45.0528 -219792.7920 5435.4276 47.2346 0.0000 0.0000 -195615.3264 0.0000 -195615.3264 -195615.3264 0.0000 9591.0870 -1669.6758 942428.8637 9591.0870 -1669.6758 LINE MINIMIZER BRACKET: DX 4.48784e-05 9.18281e-05 DU -0.207057 0.685847 DUDX -6695.59 251.191 14510 PRESSURE: 697 9726.71 35.7423 39.14 42.9812 10139 59.5851 16.6243 47.7863 8907.42 GPRESSURE: 697 -1594.92 -43.5698 43.5303 -61.0629 -1564.57 82.4852 69.1228 66.8429 -1849.61 ENERGY: 697 531.1543 5068.5366 13049.6473 45.0477 -219791.7541 5434.8682 47.2339 0.0000 0.0000 -195615.2662 0.0000 -195615.2662 -195615.2662 0.0000 9591.0314 -1669.7040 942428.8637 9591.0314 -1669.7040 LINE MINIMIZER BRACKET: DX 4.48784e-06 9.18281e-05 DU -0.0602028 0.685847 DUDX -443.587 251.191 14510 PRESSURE: 698 9726.79 35.6913 39.15 42.9308 10139 59.5641 16.6309 47.7638 8907.43 GPRESSURE: 698 -1594.85 -43.6238 43.5511 -61.1162 -1564.52 82.4839 69.1382 66.8176 -1849.66 ENERGY: 698 531.4402 5068.6318 13049.6373 45.0523 -219792.6836 5435.3769 47.2346 0.0000 0.0000 -195615.3107 0.0000 -195615.3107 -195615.3107 0.0000 9591.0833 -1669.6768 942428.8637 9591.0833 -1669.6768 LINE MINIMIZER BRACKET: DX 4.48784e-07 9.18281e-05 DU -0.0157401 0.685847 DUDX 181.73 251.191 14510 PRESSURE: 699 9726.8 35.6878 39.1554 42.9274 10139 59.5631 16.636 47.7636 8907.43 GPRESSURE: 699 -1594.84 -43.6267 43.5579 -61.1198 -1564.52 82.4865 69.1446 66.8182 -1849.66 ENERGY: 699 531.4721 5068.6424 13049.6361 45.0528 -219792.7927 5435.4275 47.2346 0.0000 0.0000 -195615.3271 0.0000 -195615.3271 -195615.3271 0.0000 9591.0867 -1669.6761 942428.8637 9591.0867 -1669.6761 LINE MINIMIZER REDUCING GRADIENT FROM 240150 TO 240.15 PRESSURE: 700 9790.36 53.7954 41.3072 61.1471 10210.9 69.3766 17.6419 57.747 8944.92 GPRESSURE: 700 -1534.53 -25.4031 48.4845 -42.5403 -1506.81 94.0606 78.3681 83.8894 -1827.35 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00392421 s/step 0.0227095 days/ns 249.422 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 533.8327 5073.3727 13044.3106 44.9813 -220121.8957 5610.0242 47.4669 0.0000 0.0000 -195767.9073 0.0000 -195767.9073 -195767.9073 0.0000 9648.7162 -1622.8967 942428.8637 9648.7162 -1622.8967 PRESSURE: 701 9852.63 71.2861 46.2749 78.7515 10273.1 82.4934 21.4646 71.0347 8976.58 GPRESSURE: 701 -1474.63 -6.50437 54.7846 -25.8598 -1455.06 107.822 88.6685 101.398 -1809.51 ENERGY: 701 714.1163 5129.4428 13040.1621 45.4250 -220429.2384 5812.4804 47.7438 0.0000 0.0000 -195639.8678 0.0000 -195639.8678 -195639.8678 0.0000 9700.7781 -1579.7358 942428.8637 9700.7781 -1579.7358 LINE MINIMIZER BRACKET: DX 0.001213 0.001213 DU -152.58 128.04 DUDX -240150 -10688 222880 PRESSURE: 702 9796.63 55.564 41.6806 62.9274 10217.5 70.5415 17.9009 58.9304 8948.34 GPRESSURE: 702 -1528.45 -23.497 49.0469 -40.8721 -1501.21 95.3558 79.3077 85.5454 -1825.38 ENERGY: 702 543.8528 5076.6667 13043.8431 45.0029 -220153.5971 5628.9484 47.4926 0.0000 0.0000 -195767.7905 0.0000 -195767.7905 -195767.7905 0.0000 9654.1560 -1618.3471 942428.8637 9654.1560 -1618.3471 LINE MINIMIZER BRACKET: DX 0.001213 0.0001213 DU -152.58 0.116876 DUDX -240150 -10688 12435.8 PRESSURE: 703 9793.24 54.6018 41.4707 61.9597 10213.9 69.9079 17.753 58.2871 8946.5 GPRESSURE: 703 -1531.74 -24.5326 48.7358 -41.7826 -1504.22 94.6515 78.7915 84.6451 -1826.44 ENERGY: 703 538.2059 5074.8153 13044.0953 44.9906 -220136.4598 5618.6734 47.4787 0.0000 0.0000 -195768.2006 0.0000 -195768.2006 -195768.2006 0.0000 9651.2216 -1620.7979 942428.8637 9651.2216 -1620.7979 LINE MINIMIZER BRACKET: DX 5.56344e-05 6.56654e-05 DU -0.293294 0.41017 DUDX -10688 -108.056 12435.8 LINE MINIMIZER REDUCING GRADIENT FROM 288993 TO 288.993 PRESSURE: 704 9882.07 23.573 42.6254 30.978 10253.9 80.3881 17.787 68.9548 9006.56 GPRESSURE: 704 -1471.59 -50.1008 46.1067 -70.3793 -1488.68 105.344 80.8765 97.8708 -1783 ENERGY: 704 543.1983 5065.9003 13039.6450 44.4129 -220489.6835 5820.4011 47.7031 0.0000 0.0000 -195928.4229 0.0000 -195928.4229 -195928.4229 0.0000 9714.1657 -1581.0899 942428.8637 9714.1657 -1581.0899 PRESSURE: 705 9970.05 -7.17882 45.6764 0.272132 10284.7 92.8292 19.7169 81.5825 9062 GPRESSURE: 705 -1412.33 -75.897 44.4624 -99.0804 -1481.51 117.09 84.2552 112.492 -1741.9 ENERGY: 705 733.9607 5108.8904 13036.5466 44.8136 -220817.3534 6056.0762 47.9685 0.0000 0.0000 -195789.0973 0.0000 -195789.0973 -195789.0973 0.0000 9772.2345 -1545.2482 942428.8637 9772.2345 -1545.2482 LINE MINIMIZER BRACKET: DX 0.00106477 0.00106477 DU -160.222 139.326 DUDX -288993 -10913.2 273936 PRESSURE: 706 9890.88 20.4768 42.8467 27.8864 10257.3 81.5452 17.8948 70.1297 9012.27 GPRESSURE: 706 -1465.65 -52.6784 45.8987 -73.2612 -1487.63 106.469 81.1579 99.2659 -1778.83 ENERGY: 706 553.9314 5067.8281 13039.2746 44.4089 -220523.6654 5842.3360 47.7278 0.0000 0.0000 -195928.1586 0.0000 -195928.1586 -195928.1586 0.0000 9720.1575 -1577.3701 942428.8637 9720.1575 -1577.3701 LINE MINIMIZER BRACKET: DX 0.00106477 0.000106477 DU -160.222 0.264282 DUDX -288993 -10913.2 17194.6 PRESSURE: 707 9885.66 22.3145 42.7111 29.7202 10255.3 80.8584 17.8266 69.4326 9008.88 GPRESSURE: 707 -1469.17 -51.145 46.0197 -71.5559 -1488.25 105.799 80.9925 98.4383 -1781.3 ENERGY: 707 547.3433 5066.6144 13039.4930 44.4101 -220503.5833 5829.2972 47.7131 0.0000 0.0000 -195928.7123 0.0000 -195928.7123 -195928.7123 0.0000 9716.6097 -1579.5707 942428.8637 9716.6097 -1579.5707 LINE MINIMIZER BRACKET: DX 4.33738e-05 6.31034e-05 DU -0.289361 0.553642 DUDX -10913.2 495.203 17194.6 PRESSURE: 708 9885.29 22.4368 42.7011 29.844 10255.1 80.8105 17.8219 69.383 9008.65 GPRESSURE: 708 -1469.41 -51.0437 46.0284 -71.4382 -1488.3 105.753 80.9789 98.3799 -1781.47 ENERGY: 708 546.9144 5066.5377 13039.5082 44.4103 -220502.2262 5828.3971 47.7121 0.0000 0.0000 -195928.7465 0.0000 -195928.7465 -195928.7465 0.0000 9716.3605 -1579.7274 942428.8637 9716.3605 -1579.7274 LINE MINIMIZER BRACKET: DX 3.90364e-05 4.33738e-06 DU -0.323548 0.0341872 DUDX -10913.2 -652.635 495.203 PRESSURE: 709 9885.33 22.4238 42.705 29.8304 10255.2 80.8141 17.8244 69.3869 9008.68 GPRESSURE: 709 -1469.39 -51.0542 46.0307 -71.453 -1488.29 105.757 80.9833 98.3837 -1781.45 ENERGY: 709 546.9572 5066.5453 13039.5066 44.4103 -220502.3599 5828.4930 47.7122 0.0000 0.0000 -195928.7354 0.0000 -195928.7354 -195928.7354 0.0000 9716.3868 -1579.7104 942428.8637 9716.3868 -1579.7104 LINE MINIMIZER BRACKET: DX 3.90364e-05 4.33738e-07 DU -0.323548 0.0110627 DUDX -10913.2 -652.635 -537.837 PRESSURE: 710 9885.29 22.4371 42.7015 29.844 10255.1 80.8104 17.8219 69.3832 9008.65 GPRESSURE: 710 -1469.41 -51.0435 46.0288 -71.4382 -1488.3 105.753 80.9789 98.38 -1781.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 546.9144 5066.5377 13039.5082 44.4103 -220502.2252 5828.3971 47.7121 0.0000 0.0000 -195928.7454 0.0000 -195928.7454 -195928.7454 0.0000 9716.3604 -1579.7275 942428.8637 9716.3604 -1579.7275 LINE MINIMIZER REDUCING GRADIENT FROM 288861 TO 288.861 PRESSURE: 711 9943.1 58.375 42.6954 65.74 10349 80.1986 16.7111 68.8633 9081.4 GPRESSURE: 711 -1459.77 -9.56471 36.1623 -28.5468 -1431.96 105.177 70.7834 90.4093 -1723.65 ENERGY: 711 540.6067 5066.0915 13035.2675 44.3295 -220895.7802 6075.4270 47.9799 0.0000 0.0000 -196086.0782 0.0000 -196086.0782 -196086.0782 0.0000 9791.1762 -1538.4589 942428.8637 9791.1762 -1538.4589 PRESSURE: 712 10001.1 95.5908 45.1656 102.914 10433.5 82.3772 18.0772 71.1325 9148.23 GPRESSURE: 712 -1450.19 32.3828 27.9211 15.0194 -1384.54 105.449 62.59 83.9754 -1668.71 ENERGY: 712 770.9409 5143.9336 13033.0937 45.7146 -221252.8181 6371.6374 48.3031 0.0000 0.0000 -195839.1948 0.0000 -195839.1948 -195839.1948 0.0000 9860.9365 -1501.1456 942428.8637 9860.9365 -1501.1456 LINE MINIMIZER BRACKET: DX 0.00123057 0.00123057 DU -157.333 246.883 DUDX -288861 34648 368109 PRESSURE: 713 9936.98 54.4828 42.5737 61.8511 10339.5 80.1304 16.7072 68.7855 9073.99 GPRESSURE: 713 -1460.71 -14.0055 37.1506 -33.1755 -1437.47 105.196 71.7653 91.1859 -1729.6 ENERGY: 713 530.0185 5062.3812 13035.6229 44.2677 -220855.5118 6046.9279 47.9487 0.0000 0.0000 -196088.3449 0.0000 -196088.3449 -196088.3449 0.0000 9783.5055 -1542.5930 942428.8637 9783.5055 -1542.5930 LINE MINIMIZER BRACKET: DX 0.00109938 0.000131189 DU -159.599 2.26675 DUDX -288861 -398.729 34648 PRESSURE: 714 9937.6 54.8726 42.584 62.2414 10340.5 80.1385 16.7043 68.7945 9074.74 GPRESSURE: 714 -1460.61 -13.5595 37.0514 -32.7125 -1436.91 105.196 71.6621 91.1109 -1728.99 ENERGY: 714 530.9554 5062.7099 13035.5865 44.2731 -220859.5556 6049.7641 47.9517 0.0000 0.0000 -196088.3148 0.0000 -196088.3148 -196088.3148 0.0000 9784.2802 -1542.1727 942428.8637 9784.2802 -1542.1727 LINE MINIMIZER BRACKET: DX 0.00109938 1.31189e-05 DU -159.599 0.0300629 DUDX -288861 -398.729 3089.57 PRESSURE: 715 9937.05 54.5222 42.5805 61.891 10339.6 80.1348 16.712 68.7898 9074.07 GPRESSURE: 715 -1460.7 -13.9617 37.1474 -33.1297 -1437.42 105.2 71.7595 91.1812 -1729.54 ENERGY: 715 530.1109 5062.4137 13035.6193 44.2682 -220855.9627 6047.2177 47.9490 0.0000 0.0000 -196088.3839 0.0000 -196088.3839 -196088.3839 0.0000 9783.5810 -1542.5530 942428.8637 9783.5810 -1542.5530 LINE MINIMIZER BRACKET: DX 1.31189e-06 1.1807e-05 DU -0.0389937 0.0690566 DUDX -398.729 -49.9094 3089.57 LINE MINIMIZER REDUCING GRADIENT FROM 223117 TO 223.117 PRESSURE: 716 10049.1 18.9117 27.0694 26.1815 10405.5 68.2386 0.422253 57.0039 9136.71 GPRESSURE: 716 -1366.67 -47.7725 19.9733 -68.4727 -1402.22 88.8406 45.8924 65.3747 -1683.31 ENERGY: 716 566.5267 5073.1750 13029.8774 44.1177 -221192.8927 6244.5091 48.1819 0.0000 0.0000 -196186.5049 0.0000 -196186.5049 -196186.5049 0.0000 9863.7706 -1484.0670 942428.8637 9863.7706 -1484.0670 PRESSURE: 717 10155.1 -16.6861 16.0543 -9.51413 10458.7 59.9306 -11.373 48.8065 9188.18 GPRESSURE: 717 -1281.67 -82.0556 6.72434 -104.148 -1381.23 74.5191 24.2941 42.1432 -1647.02 ENERGY: 717 882.9086 5154.7952 13025.6390 44.8196 -221500.9304 6476.7649 48.4985 0.0000 0.0000 -195867.5047 0.0000 -195867.5047 -195867.5047 0.0000 9933.9657 -1436.6417 942428.8637 9933.9657 -1436.6417 LINE MINIMIZER BRACKET: DX 0.00136444 0.00136444 DU -98.121 319 DUDX -223117 79970.4 387852 PRESSURE: 718 10020.3 28.2868 30.7166 35.5826 10389.4 71.0222 4.2744 59.7603 9121.39 GPRESSURE: 718 -1390.47 -38.8296 24.1224 -59.156 -1410.02 92.9573 52.291 71.9524 -1694.4 ENERGY: 718 529.7123 5063.5191 13031.2438 44.0741 -221106.9340 6189.4083 48.1125 0.0000 0.0000 -196200.8639 0.0000 -196200.8639 -196200.8639 0.0000 9843.7038 -1498.2960 942428.8637 9843.7038 -1498.2960 LINE MINIMIZER BRACKET: DX 0.00100524 0.000359207 DU -112.48 14.3589 DUDX -223117 -344.489 79970.4 PRESSURE: 719 10023.2 27.348 30.3376 34.6419 10391.1 70.7318 3.87525 59.4706 9122.95 GPRESSURE: 719 -1388.06 -39.7246 23.6974 -60.0885 -1409.19 92.5398 51.6375 71.2819 -1693.27 ENERGY: 719 532.5181 5064.2624 13031.1026 44.0758 -221115.6364 6194.8221 48.1192 0.0000 0.0000 -196200.7363 0.0000 -196200.7363 -196200.7363 0.0000 9845.7415 -1496.8382 942428.8637 9845.7415 -1496.8382 LINE MINIMIZER BRACKET: DX 0.00100524 3.59207e-05 DU -112.48 0.127634 DUDX -223117 -344.489 7665.35 PRESSURE: 720 10020.6 28.1946 30.676 35.4904 10389.6 70.9949 4.23254 59.7312 9121.54 GPRESSURE: 720 -1388.42 -37.7617 20.7665 -57.7257 -1409.38 93.102 51.5823 71.4426 -1696.18 TIMING: 720 CPU: 3.10491, 0.00389848/step Wall: 3.10491, 0.00389848/step, 0.00138612 hours remaining, 249.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 529.9841 5063.5913 13031.2296 44.0743 -221107.8009 6189.9539 48.1131 0.0000 0.0000 -196200.8546 0.0000 -196200.8546 -196200.8546 0.0000 9843.9091 -1497.9914 942428.8637 9843.9091 -1497.9914 LINE MINIMIZER BRACKET: DX 0.00100524 3.59207e-06 DU -112.48 0.00929646 DUDX -223117 -344.489 456.28 PRESSURE: 721 10020.3 28.2751 30.7159 35.5712 10389.5 71.0202 4.27282 59.7569 9121.41 GPRESSURE: 721 -1388.64 -37.6879 20.8104 -57.6457 -1409.47 93.1393 51.6459 71.5025 -1696.27 ENERGY: 721 529.7394 5063.5263 13031.2423 44.0742 -221107.0393 6189.4596 48.1125 0.0000 0.0000 -196200.8849 0.0000 -196200.8849 -196200.8849 0.0000 9843.7217 -1498.1266 942428.8637 9843.7217 -1498.1266 LINE MINIMIZER BRACKET: DX 3.59207e-07 3.23286e-06 DU -0.0210097 0.0303061 DUDX -344.489 -264.118 456.28 PRESSURE: 722 10020.3 28.2656 30.7107 35.5614 10389.5 71.0193 4.26777 59.7551 9121.41 GPRESSURE: 722 -1388.62 -37.6965 20.8041 -57.655 -1409.46 93.1368 51.6393 71.498 -1696.27 ENERGY: 722 529.7638 5063.5328 13031.2411 44.0742 -221107.1344 6189.5119 48.1126 0.0000 0.0000 -196200.8981 0.0000 -196200.8981 -196200.8981 0.0000 9843.7385 -1498.1154 942428.8637 9843.7385 -1498.1154 LINE MINIMIZER BRACKET: DX 3.23286e-07 2.90957e-06 DU -0.0131975 0.0435037 DUDX -264.118 -192.039 456.28 LINE MINIMIZER REDUCING GRADIENT FROM 211026 TO 211.026 PRESSURE: 723 10061.1 64.5078 58.7923 71.5226 10432.9 77.7649 31.6611 66.5133 9126.89 GPRESSURE: 723 -1360.14 -0.365486 57.5057 -26.2537 -1381.69 106.046 85.0527 77.26 -1721.88 ENERGY: 723 559.2046 5061.6221 13025.2582 43.5508 -221499.7777 6405.3225 48.3403 0.0000 0.0000 -196356.4792 0.0000 -196356.4792 -196356.4792 0.0000 9873.6059 -1487.9045 942428.8637 9873.6059 -1487.9045 PRESSURE: 724 10097.3 102.575 89.977 109.308 10468 86.4925 62.1566 75.2539 9125.92 GPRESSURE: 724 -1334.2 38.6951 96.8056 6.82795 -1359.76 120.264 121.151 84.8421 -1750.07 ENERGY: 724 819.6418 5136.7653 13021.3245 44.6156 -221848.8431 6666.4973 48.6515 0.0000 0.0000 -196111.3472 0.0000 -196111.3472 -196111.3472 0.0000 9897.0791 -1481.3403 942428.8637 9897.0791 -1481.3403 LINE MINIMIZER BRACKET: DX 0.0016704 0.0016704 DU -155.581 245.132 DUDX -211026 25752.1 268922 PRESSURE: 725 10056.9 60.4901 55.5978 67.5356 10428.6 76.9342 28.5409 65.6811 9126.64 GPRESSURE: 725 -1363.05 -4.4924 53.4127 -29.7497 -1384.36 104.579 81.3089 76.5575 -1718.93 ENERGY: 725 544.8683 5058.0928 13025.8089 43.5310 -221459.3462 6379.9073 48.3116 0.0000 0.0000 -196358.8262 0.0000 -196358.8262 -196358.8262 0.0000 9870.7202 -1488.7818 942428.8637 9870.7202 -1488.7818 LINE MINIMIZER BRACKET: DX 0.0014895 0.000180905 DU -157.928 2.34707 DUDX -211026 -259.905 25752.1 PRESSURE: 726 10057.3 60.8937 55.9168 67.9359 10429 77.0201 28.8525 65.7687 9126.68 GPRESSURE: 726 -1362.77 -4.07843 53.8222 -29.3986 -1384.1 104.728 81.682 76.6331 -1719.21 ENERGY: 726 546.1794 5058.4031 13025.7529 43.5322 -221463.4107 6382.4233 48.3144 0.0000 0.0000 -196358.8054 0.0000 -196358.8054 -196358.8054 0.0000 9871.0090 -1488.6945 942428.8637 9871.0090 -1488.6945 LINE MINIMIZER BRACKET: DX 0.0014895 1.80905e-05 DU -157.928 0.020828 DUDX -211026 -259.905 2330.13 PRESSURE: 727 10057 60.5307 55.6294 67.5747 10428.7 76.9452 28.5721 65.6931 9126.65 GPRESSURE: 727 -1363.02 -4.45078 53.4535 -29.7126 -1384.33 104.597 81.3443 76.5673 -1718.95 ENERGY: 727 544.9982 5058.1234 13025.8033 43.5312 -221459.7053 6380.1644 48.3119 0.0000 0.0000 -196358.7729 0.0000 -196358.7729 -196358.7729 0.0000 9870.7577 -1488.7649 942428.8637 9870.7577 -1488.7649 LINE MINIMIZER BRACKET: DX 0.0014895 1.80905e-06 DU -157.928 0.0533461 DUDX -211026 -259.905 -1.07122 PRESSURE: 728 10056.9 60.4902 55.5978 67.5357 10428.6 76.934 28.541 65.6811 9126.64 GPRESSURE: 728 -1363.05 -4.49229 53.4127 -29.7496 -1384.36 104.579 81.309 76.5574 -1718.93 ENERGY: 728 544.8683 5058.0928 13025.8089 43.5310 -221459.3472 6379.9073 48.3116 0.0000 0.0000 -196358.8272 0.0000 -196358.8272 -196358.8272 0.0000 9870.7204 -1488.7816 942428.8637 9870.7204 -1488.7816 LINE MINIMIZER REDUCING GRADIENT FROM 339751 TO 339.751 PRESSURE: 729 10147.7 37.4952 46.8392 44.2458 10489.2 99.5383 19.0483 88.3279 9206.57 GPRESSURE: 729 -1285.44 -30.0884 45.071 -58.2557 -1330.23 133.174 79.9844 109.615 -1651.13 ENERGY: 729 546.3912 5059.0848 13019.7331 43.9727 -221827.2123 6592.6674 48.5411 0.0000 0.0000 -196516.8220 0.0000 -196516.8220 -196516.8220 0.0000 9947.8053 -1422.2655 942428.8637 9947.8053 -1422.2655 PRESSURE: 730 10234.1 15.1707 42.7226 21.628 10541 123.988 14.1981 112.821 9277.06 GPRESSURE: 730 -1211.6 -55.5515 40.3957 -86.6125 -1283.42 162.609 82.1263 144.073 -1588.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 812.7055 5139.0995 13015.6546 45.7431 -222148.4023 6853.2953 48.8244 0.0000 0.0000 -196233.0799 0.0000 -196233.0799 -196233.0799 0.0000 10017.3853 -1361.1325 942428.8637 10017.3853 -1361.1325 LINE MINIMIZER BRACKET: DX 0.00110594 0.00110594 DU -157.995 283.742 DUDX -339751 55398 459297 PRESSURE: 731 10135.3 40.659 47.7849 47.4514 10481.3 96.2794 20.0961 85.0645 9196.05 GPRESSURE: 731 -1295.95 -26.5139 46.0265 -54.298 -1337.28 129.128 79.9552 104.912 -1660.21 ENERGY: 731 530.2573 5054.1553 13020.4651 43.8304 -221778.5257 6560.2707 48.5058 0.0000 0.0000 -196521.0412 0.0000 -196521.0412 -196521.0412 0.0000 9937.5623 -1431.1459 942428.8637 9937.5623 -1431.1459 LINE MINIMIZER BRACKET: DX 0.000951429 0.000154513 DU -162.214 4.21915 DUDX -339751 -445.509 55398 PRESSURE: 732 10136.6 40.3415 47.6842 47.1296 10482.1 96.6 19.9862 85.3851 9197.09 GPRESSURE: 732 -1294.91 -26.8712 45.9275 -54.6958 -1336.58 129.529 79.9521 105.375 -1659.32 ENERGY: 732 531.6367 5054.5752 13020.3903 43.8435 -221783.5301 6563.4547 48.5093 0.0000 0.0000 -196521.1205 0.0000 -196521.1205 -196521.1205 0.0000 9938.5753 -1430.2702 942428.8637 9938.5753 -1430.2702 LINE MINIMIZER BRACKET: DX 1.54513e-05 0.000139062 DU -0.0792915 4.29845 DUDX -445.509 5117.87 55398 PRESSURE: 733 10136.2 40.4245 47.7083 47.2148 10481.9 96.5174 20.0126 85.3019 9196.83 GPRESSURE: 733 -1295.18 -26.7779 45.9518 -54.5928 -1336.75 129.425 79.9523 105.257 -1659.54 ENERGY: 733 531.2875 5054.4690 13020.4089 43.8402 -221782.3118 6562.6642 48.5084 0.0000 0.0000 -196521.1336 0.0000 -196521.1336 -196521.1336 0.0000 9938.3217 -1430.4900 942428.8637 9938.3217 -1430.4900 LINE MINIMIZER BRACKET: DX 1.15937e-05 3.85763e-06 DU -0.0924269 0.0131354 DUDX -445.509 3728.8 5117.87 PRESSURE: 734 10136.1 40.461 47.7218 47.251 10481.8 96.4803 20.0276 85.2647 9196.71 GPRESSURE: 734 -1295.3 -26.7371 45.9652 -54.5465 -1336.84 129.379 79.953 105.202 -1659.65 ENERGY: 734 531.1214 5054.4184 13020.4179 43.8386 -221781.7143 6562.2854 48.5080 0.0000 0.0000 -196521.1247 0.0000 -196521.1247 -196521.1247 0.0000 9938.2010 -1430.5938 942428.8637 9938.2010 -1430.5938 LINE MINIMIZER BRACKET: DX 1.84731e-06 3.85763e-06 DU -0.00896391 0.0131354 DUDX 3064.04 3728.8 5117.87 PRESSURE: 735 10136.2 40.4248 47.7081 47.2148 10481.9 96.5173 20.0125 85.3018 9196.83 GPRESSURE: 735 -1295.18 -26.7776 45.9517 -54.5928 -1336.75 129.425 79.9523 105.257 -1659.54 ENERGY: 735 531.2875 5054.4689 13020.4089 43.8402 -221782.3120 6562.6642 48.5084 0.0000 0.0000 -196521.1338 0.0000 -196521.1338 -196521.1338 0.0000 9938.3208 -1430.4909 942428.8637 9938.3208 -1430.4909 LINE MINIMIZER REDUCING GRADIENT FROM 218217 TO 218.217 PRESSURE: 736 10166.2 62.2931 38.4772 68.8099 10541.4 92.7939 10.0436 81.6676 9306.83 GPRESSURE: 736 -1292.62 -8.41811 34.551 -38.8344 -1303.99 124.282 57.7419 98.0834 -1572.74 ENERGY: 736 592.2337 5071.8511 13014.0430 43.9528 -222141.2659 6754.3010 48.7327 0.0000 0.0000 -196616.1516 0.0000 -196616.1516 -196616.1516 0.0000 10004.7977 -1389.7833 942428.8637 10004.7977 -1389.7833 PRESSURE: 737 10184.2 84.219 33.7799 90.4636 10586.2 93.2431 4.60931 82.2041 9406 GPRESSURE: 737 -1302.49 9.29059 27.8806 -24.0484 -1284.89 121.406 40.296 93.7973 -1493.2 ENERGY: 737 1012.5264 5185.5936 13010.0634 45.8386 -222449.5434 6995.9989 49.0286 0.0000 0.0000 -196150.4939 0.0000 -196150.4939 -196150.4939 0.0000 10058.7937 -1360.1941 942428.8637 10058.7937 -1360.1941 LINE MINIMIZER BRACKET: DX 0.00170548 0.00170548 DU -95.0177 465.658 DUDX -218217 107647 439303 PRESSURE: 738 10157.8 55.0744 41.0302 61.681 10523.6 93.5563 12.8407 82.4006 9271.95 GPRESSURE: 738 -1291.91 -14.3685 37.8146 -43.9471 -1313.1 125.717 64.5684 100.161 -1600.35 ENERGY: 738 532.4511 5055.4306 13015.8780 43.7415 -222028.4950 6686.0660 48.6509 0.0000 0.0000 -196646.2768 0.0000 -196646.2768 -196646.2768 0.0000 9984.4239 -1401.7898 942428.8637 9984.4239 -1401.7898 LINE MINIMIZER BRACKET: DX 0.00114356 0.000561916 DU -125.143 30.1253 DUDX -218217 -424.613 107647 PRESSURE: 739 10158.7 55.798 40.7533 62.3955 10525.4 93.457 12.5381 82.305 9275.49 GPRESSURE: 739 -1291.92 -13.7648 37.4653 -43.4303 -1312.12 125.56 63.8606 99.9416 -1597.55 ENERGY: 739 536.6724 5056.5979 13015.6829 43.7546 -222040.0310 6692.6666 48.6587 0.0000 0.0000 -196645.9979 0.0000 -196645.9979 -196645.9979 0.0000 9986.5264 -1400.5302 942428.8637 9986.5264 -1400.5302 LINE MINIMIZER BRACKET: DX 0.00114356 5.61916e-05 DU -125.143 0.278974 DUDX -218217 -424.613 10345 PRESSURE: 740 10157.9 55.1448 40.9982 61.7507 10523.7 93.5452 12.806 82.3902 9272.3 GPRESSURE: 740 -1290.86 -13.9444 36.8517 -44.3995 -1316.93 121.083 61.6287 95.9237 -1597.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 532.8556 5055.5426 13015.8584 43.7428 -222029.6512 6686.7259 48.6517 0.0000 0.0000 -196646.2741 0.0000 -196646.2741 -196646.2741 0.0000 9984.6344 -1401.6971 942428.8637 9984.6344 -1401.6971 LINE MINIMIZER BRACKET: DX 0.00114356 5.61916e-06 DU -125.143 0.0026855 DUDX -218217 -424.613 652.094 PRESSURE: 741 10157.8 55.0907 41.024 61.6967 10523.6 93.558 12.834 82.4023 9272.03 GPRESSURE: 741 -1290.86 -13.9896 36.8816 -44.4391 -1317 121.102 61.6876 95.9442 -1597.52 ENERGY: 741 532.5459 5055.4569 13015.8734 43.7418 -222028.7892 6686.2280 48.6511 0.0000 0.0000 -196646.2922 0.0000 -196646.2922 -196646.2922 0.0000 9984.4728 -1401.7939 942428.8637 9984.4728 -1401.7939 LINE MINIMIZER BRACKET: DX 1.32182e-06 4.29734e-06 DU -0.015326 0.0180115 DUDX -424.613 -171.153 652.094 LINE MINIMIZER REDUCING GRADIENT FROM 254093 TO 254.093 PRESSURE: 742 10306.4 27.6062 35.4687 33.9019 10642.2 104.489 6.62484 93.3054 9308.87 GPRESSURE: 742 -1166.13 -39.1979 28.3465 -69.0837 -1217.84 131.325 43.1042 97.1894 -1596.86 ENERGY: 742 571.3763 5053.7242 13010.3098 43.9815 -222366.1352 6857.0866 48.8560 0.0000 0.0000 -196780.8008 0.0000 -196780.8008 -196780.8008 0.0000 10085.8108 -1326.9465 942428.8637 10085.8108 -1326.9465 PRESSURE: 743 10446.9 2.94763 35.687 8.93302 10753.2 117.918 6.1907 106.706 9338.83 GPRESSURE: 743 -1047.61 -61.5462 25.2764 -91.1772 -1124.04 142.687 29.938 100.203 -1598.3 ENERGY: 743 893.6336 5137.0470 13007.1374 46.3227 -222651.4458 7079.6152 49.1620 0.0000 0.0000 -196438.5279 0.0000 -196438.5279 -196438.5279 0.0000 10179.6147 -1256.6513 942428.8637 10179.6147 -1256.6513 LINE MINIMIZER BRACKET: DX 0.00145817 0.00145817 DU -134.509 342.273 DUDX -254093 70243.5 399792 PRESSURE: 744 10275.1 33.2957 36.1798 39.6588 10617.3 101.922 7.47775 90.745 9301.59 GPRESSURE: 744 -1192.45 -33.9846 29.7396 -64.0133 -1238.74 129.018 46.6834 96.8105 -1596.7 ENERGY: 744 538.9100 5046.8717 13011.3108 43.7548 -222297.6441 6816.0672 48.8032 0.0000 0.0000 -196791.9265 0.0000 -196791.9265 -196791.9265 0.0000 10064.6354 -1342.6310 942428.8637 10064.6354 -1342.6310 LINE MINIMIZER BRACKET: DX 0.00114298 0.000315181 DU -145.634 11.1258 DUDX -254093 -388.984 70243.5 PRESSURE: 745 10278.2 32.7191 36.0963 39.0752 10619.8 102.178 7.37991 90.9997 9302.34 GPRESSURE: 745 -1189.81 -34.5116 29.5888 -64.5308 -1236.63 129.248 46.3149 96.8525 -1596.7 ENERGY: 745 541.5589 5047.3751 13011.2058 43.7730 -222304.6014 6820.0704 48.8083 0.0000 0.0000 -196791.8100 0.0000 -196791.8100 -196791.8100 0.0000 10066.7733 -1341.0480 942428.8637 10066.7733 -1341.0480 LINE MINIMIZER BRACKET: DX 0.00114298 3.15181e-05 DU -145.634 0.116561 DUDX -254093 -388.984 6651.98 PRESSURE: 746 10275.4 33.2401 36.174 39.602 10617.5 101.953 7.47006 90.7758 9301.67 GPRESSURE: 746 -1192.18 -34.0355 29.7257 -64.0633 -1238.53 129.045 46.6481 96.821 -1596.7 ENERGY: 746 539.1690 5046.9202 13011.3002 43.7565 -222298.3264 6816.4732 48.8037 0.0000 0.0000 -196791.9036 0.0000 -196791.9036 -196791.9036 0.0000 10064.8525 -1342.4693 942428.8637 10064.8525 -1342.4693 LINE MINIMIZER BRACKET: DX 0.00114298 3.15181e-06 DU -145.634 0.0229275 DUDX -254093 -388.984 315.149 PRESSURE: 747 10275.1 33.2908 36.1801 39.6543 10617.3 101.924 7.47817 90.7468 9301.6 GPRESSURE: 747 -1192.43 -33.9867 29.7397 -64.0183 -1238.71 129.02 46.6801 96.8095 -1596.7 ENERGY: 747 538.9359 5046.8765 13011.3097 43.7549 -222297.7116 6816.1121 48.8032 0.0000 0.0000 -196791.9193 0.0000 -196791.9193 -196791.9193 0.0000 10064.6590 -1342.6130 942428.8637 10064.6590 -1342.6130 LINE MINIMIZER BRACKET: DX 0.00114298 3.15181e-07 DU -145.634 0.00727357 DUDX -254093 -388.984 -318.743 PRESSURE: 748 10275.1 33.2957 36.1799 39.6588 10617.3 101.922 7.47784 90.7454 9301.59 GPRESSURE: 748 -1192.45 -33.9845 29.7397 -64.0134 -1238.74 129.018 46.6834 96.8108 -1596.7 ENERGY: 748 538.9100 5046.8717 13011.3108 43.7548 -222297.6458 6816.0673 48.8032 0.0000 0.0000 -196791.9280 0.0000 -196791.9280 -196791.9280 0.0000 10064.6363 -1342.6302 942428.8637 10064.6363 -1342.6302 LINE MINIMIZER REDUCING GRADIENT FROM 257921 TO 257.921 PRESSURE: 749 10268.8 59.4004 39.7348 65.4314 10625.9 101.385 10.4026 90.26 9358.71 GPRESSURE: 749 -1223.5 -4.04044 26.3465 -34.4663 -1256.74 123.505 48.9042 95.2339 -1550.89 ENERGY: 749 553.1162 5053.6317 13004.1547 44.4286 -222618.1048 6976.9946 49.0050 0.0000 0.0000 -196936.7738 0.0000 -196936.7738 -196936.7738 0.0000 10084.4525 -1343.7102 942428.8637 10084.4525 -1343.7102 PRESSURE: 750 10260.4 86.3963 47.9955 92.0963 10630 103.615 18.0327 92.5434 9406.37 GPRESSURE: 750 -1255.44 25.5384 26.9847 -5.57289 -1277.68 119.349 55.0451 95.6421 -1510.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 817.6663 5136.1816 12999.1004 46.8440 -222887.9333 7188.6440 49.2855 0.0000 0.0000 -196650.2115 0.0000 -196650.2115 -196650.2115 0.0000 10098.9119 -1347.7116 942428.8637 10098.9119 -1347.7116 LINE MINIMIZER BRACKET: DX 0.00138634 0.00138634 DU -144.846 286.562 DUDX -257921 49776.5 363836 PRESSURE: 751 10270 55.1244 38.8407 61.2079 10624.8 101.29 9.61068 90.1572 9350.2 GPRESSURE: 751 -1218.35 -8.82835 26.629 -39.2046 -1253.56 124.296 48.2773 95.3619 -1557.89 ENERGY: 751 533.8915 5047.4096 13005.1680 44.2044 -222569.8408 6947.7916 48.9672 0.0000 0.0000 -196942.4085 0.0000 -196942.4085 -196942.4085 0.0000 10081.6790 -1343.2626 942428.8637 10081.6790 -1343.2626 LINE MINIMIZER BRACKET: DX 0.00116267 0.000223677 DU -150.48 5.63465 DUDX -257921 -399.459 49776.5 PRESSURE: 752 10269.9 55.5469 38.9244 61.6262 10624.9 101.298 9.68279 90.1655 9351.06 GPRESSURE: 752 -1218.86 -8.35178 26.5984 -38.7344 -1253.88 124.216 48.3323 95.348 -1557.18 ENERGY: 752 535.5194 5047.9402 13005.0643 44.2248 -222574.7622 6950.6627 48.9709 0.0000 0.0000 -196942.3800 0.0000 -196942.3800 -196942.3800 0.0000 10081.9608 -1343.3055 942428.8637 10081.9608 -1343.3055 LINE MINIMIZER BRACKET: DX 0.00116267 2.23677e-05 DU -150.48 0.0284556 DUDX -257921 -399.459 4598.41 PRESSURE: 753 10270 55.1696 38.8536 61.2547 10624.8 101.292 9.62253 90.1598 9350.3 GPRESSURE: 753 -1218.4 -8.77848 26.6286 -39.1522 -1253.6 124.286 48.2855 95.3609 -1557.81 ENERGY: 753 534.0826 5047.4719 13005.1556 44.2068 -222570.4520 6948.1387 48.9676 0.0000 0.0000 -196942.4287 0.0000 -196942.4287 -196942.4287 0.0000 10081.7107 -1343.2702 942428.8637 10081.7107 -1343.2702 LINE MINIMIZER BRACKET: DX 2.67252e-06 1.96951e-05 DU -0.0202412 0.0486968 DUDX -399.459 197.016 4598.41 LINE MINIMIZER REDUCING GRADIENT FROM 241286 TO 241.286 PRESSURE: 754 10333.3 32.0439 56.3478 37.7026 10672.4 117.374 26.6693 106.252 9357.91 GPRESSURE: 754 -1156.32 -30.0353 48.6746 -65.103 -1222.98 141.642 72.197 116.027 -1556.12 ENERGY: 754 561.9087 5049.2028 12999.1306 43.9296 -222861.7066 7097.3652 49.1449 0.0000 0.0000 -197061.0248 0.0000 -197061.0248 -197061.0248 0.0000 10121.2214 -1311.8081 942428.8637 10121.2214 -1311.8081 PRESSURE: 755 10390.8 9.91572 77.4403 15.1487 10714.2 133.734 47.3169 122.623 9355.33 GPRESSURE: 755 -1101.19 -50.8942 73.5308 -90.9836 -1198.14 156.847 98.8775 135.279 -1560.17 ENERGY: 755 861.0904 5134.4487 12995.1170 44.7368 -223103.8585 7294.2481 49.3797 0.0000 0.0000 -196724.8378 0.0000 -196724.8378 -196724.8378 0.0000 10153.4173 -1286.5019 942428.8637 10153.4173 -1286.5019 LINE MINIMIZER BRACKET: DX 0.001426 0.001426 DU -118.596 336.187 DUDX -241286 75548.8 396296 PRESSURE: 756 10318.9 37.4443 51.8579 43.2048 10661.7 113.529 22.2863 102.403 9357.11 GPRESSURE: 756 -1170.38 -25.0109 43.1803 -58.9532 -1229.66 137.712 66.2746 111.248 -1555.9 ENERGY: 756 530.6596 5041.1843 13000.3864 43.8926 -222796.7953 7057.7452 49.0975 0.0000 0.0000 -197073.8298 0.0000 -197073.8298 -197073.8298 0.0000 10112.5543 -1318.6473 942428.8637 10112.5543 -1318.6473 LINE MINIMIZER BRACKET: DX 0.00108661 0.000339388 DU -131.401 12.805 DUDX -241286 -318.385 75548.8 PRESSURE: 757 10320.3 36.9028 52.2982 42.6527 10662.8 113.914 22.7162 102.79 9357.21 GPRESSURE: 757 -1168.96 -25.5112 43.723 -59.5689 -1228.98 138.112 66.8633 111.733 -1555.91 ENERGY: 757 533.0913 5041.7697 13000.2558 43.8935 -222803.4529 7061.5976 49.1021 0.0000 0.0000 -197073.7429 0.0000 -197073.7429 -197073.7429 0.0000 10113.4364 -1317.9509 942428.8637 10113.4364 -1317.9509 LINE MINIMIZER BRACKET: DX 0.00108661 3.39388e-05 DU -131.401 0.0868458 DUDX -241286 -318.385 7247.11 PRESSURE: 758 10319 37.391 51.9019 43.1494 10661.8 113.571 22.33 102.445 9357.12 GPRESSURE: 758 -1170.24 -25.0596 43.2345 -59.015 -1229.59 137.755 66.3358 111.299 -1555.9 ENERGY: 758 530.8958 5041.2407 13000.3733 43.8926 -222797.4690 7058.1280 49.0980 0.0000 0.0000 -197073.8406 0.0000 -197073.8406 -197073.8406 0.0000 10112.6405 -1318.5797 942428.8637 10112.6405 -1318.5797 LINE MINIMIZER BRACKET: DX 3.39388e-06 3.05449e-05 DU -0.0107755 0.0976212 DUDX -318.385 438.032 7247.11 PRESSURE: 759 10319 37.3961 51.897 43.1556 10661.8 113.563 22.3247 102.438 9357.12 GPRESSURE: 759 -1170.26 -25.0557 43.2278 -59.007 -1229.61 137.748 66.33 111.29 -1555.91 ENERGY: 759 530.8722 5041.2350 13000.3746 43.8926 -222797.4407 7058.0897 49.0979 0.0000 0.0000 -197073.8787 0.0000 -197073.8787 -197073.8787 0.0000 10112.6284 -1318.5901 942428.8637 10112.6284 -1318.5901 LINE MINIMIZER BRACKET: DX 3.05449e-06 3.39388e-07 DU -0.0488997 0.0381243 DUDX -318.385 362.712 438.032 PRESSURE: 760 10319 37.3994 51.891 43.1587 10661.8 113.559 22.3188 102.434 9357.11 GPRESSURE: 760 -1172.09 -26.5226 43.8888 -60.1509 -1228.71 135.804 68.0599 109.177 -1552.1 TIMING: 760 CPU: 3.2622, 0.00393213/step Wall: 3.26219, 0.00393213/step, 0.0013544 hours remaining, 249.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 530.8508 5041.2299 13000.3758 43.8926 -222797.3747 7058.0600 49.0979 0.0000 0.0000 -197073.8676 0.0000 -197073.8676 -197073.8676 0.0000 10112.6229 -1317.6337 942428.8637 10112.6229 -1317.6337 LINE MINIMIZER BRACKET: DX 3.05449e-07 3.39388e-07 DU -0.0110951 0.0381243 DUDX 295.132 362.712 438.032 PRESSURE: 761 10319 37.3968 51.8978 43.1555 10661.8 113.563 22.3254 102.438 9357.11 GPRESSURE: 761 -1172.08 -26.5272 43.8961 -60.1527 -1228.72 135.807 68.0679 109.182 -1552.1 ENERGY: 761 530.8721 5041.2350 13000.3746 43.8926 -222797.4433 7058.0898 49.0979 0.0000 0.0000 -197073.8812 0.0000 -197073.8812 -197073.8812 0.0000 10112.6274 -1317.6311 942428.8637 10112.6274 -1317.6311 LINE MINIMIZER REDUCING GRADIENT FROM 210238 TO 210.238 PRESSURE: 762 10270.1 66.4723 42.4243 71.7797 10646 109.023 12.4901 97.8662 9383.55 GPRESSURE: 762 -1231.36 5.509 39.9026 -25.0545 -1253.01 137.096 57.0626 109.595 -1533.62 ENERGY: 762 559.6608 5040.2849 12995.4366 43.2604 -223074.9865 7181.0348 49.2685 0.0000 0.0000 -197206.0405 0.0000 -197206.0405 -197206.0405 0.0000 10099.8806 -1339.3285 942428.8637 10099.8806 -1339.3285 PRESSURE: 763 10215.8 97.4772 36.4461 102.333 10619.2 105.613 6.15232 94.4233 9407.31 GPRESSURE: 763 -1293.42 39.4641 38.9361 11.8622 -1284.94 138.751 48.9205 110.934 -1513.53 ENERGY: 763 823.7963 5110.4907 12992.4559 44.0596 -223304.1977 7346.8295 49.5020 0.0000 0.0000 -196937.0637 0.0000 -196937.0637 -196937.0637 0.0000 10080.7766 -1363.9626 942428.8637 10080.7766 -1363.9626 LINE MINIMIZER BRACKET: DX 0.00157384 0.00157384 DU -132.159 268.977 DUDX -210238 42877.4 299667 PRESSURE: 764 10278.8 61.4048 43.7791 66.7885 10649.5 109.704 13.9064 98.5527 9379.31 GPRESSURE: 764 -1221.11 -0.0452597 40.3577 -31.1435 -1248.29 136.843 58.7363 109.45 -1536.8 ENERGY: 764 538.2439 5035.4600 12996.1357 43.2687 -223031.4468 7157.3862 49.2352 0.0000 0.0000 -197211.7172 0.0000 -197211.7172 -197211.7172 0.0000 10102.5230 -1335.4003 942428.8637 10102.5230 -1335.4003 LINE MINIMIZER BRACKET: DX 0.00130785 0.000265992 DU -137.836 5.67665 DUDX -210238 -219.388 42877.4 PRESSURE: 765 10277.9 61.908 43.6392 67.2836 10649.1 109.637 13.76 98.4838 9379.73 GPRESSURE: 765 -1222.13 0.507944 40.3052 -30.5411 -1248.76 136.871 58.5701 109.465 -1536.49 ENERGY: 765 540.0824 5035.8494 12996.0634 43.2660 -223035.9012 7159.6956 49.2385 0.0000 0.0000 -197211.7058 0.0000 -197211.7058 -197211.7058 0.0000 10102.2584 -1335.7969 942428.8637 10102.2584 -1335.7969 LINE MINIMIZER BRACKET: DX 0.00130785 2.65992e-05 DU -137.836 0.0113549 DUDX -210238 -219.388 4078.34 PRESSURE: 766 10278.7 61.4918 43.7575 66.8749 10649.4 109.695 13.8842 98.5441 9379.39 GPRESSURE: 766 -1221.28 0.0492455 40.3496 -31.0381 -1248.38 136.852 58.7113 109.456 -1536.74 ENERGY: 766 538.5512 5035.5246 12996.1234 43.2682 -223032.1984 7157.7774 49.2358 0.0000 0.0000 -197211.7178 0.0000 -197211.7178 -197211.7178 0.0000 10102.4785 -1335.4678 942428.8637 10102.4785 -1335.4678 LINE MINIMIZER BRACKET: DX 4.51474e-06 2.20844e-05 DU -0.000587019 0.0119419 DUDX -219.388 510.226 4078.34 LINE MINIMIZER REDUCING GRADIENT FROM 289457 TO 289.457 PRESSURE: 767 10393.6 28.6413 36.6356 33.5635 10737 113.607 6.42816 102.556 9407.73 GPRESSURE: 767 -1112.62 -36.5706 32.9546 -57.6389 -1163.35 142.404 47.6916 113.638 -1520.3 ENERGY: 767 550.3104 5038.1947 12990.4088 43.0704 -223283.3771 7268.9540 49.4125 0.0000 0.0000 -197343.0263 0.0000 -197343.0263 -197343.0263 0.0000 10179.4556 -1265.4268 942428.8637 10179.4556 -1265.4268 PRESSURE: 768 10503.1 -3.41352 32.7826 1.04885 10816.5 119.027 2.24066 108.079 9431.74 GPRESSURE: 768 -1007.33 -72.591 28.3311 -83.6773 -1083.66 148.315 39.3986 118.717 -1503.58 ENERGY: 768 791.4252 5104.3980 12986.5211 44.5609 -223486.3114 7421.6685 49.6541 0.0000 0.0000 -197088.0837 0.0000 -197088.0837 -197088.0837 0.0000 10250.4341 -1198.1884 942428.8637 10250.4341 -1198.1884 LINE MINIMIZER BRACKET: DX 0.00111592 0.00111592 DU -131.309 254.943 DUDX -289457 54881.6 403433 PRESSURE: 769 10375.8 33.8082 37.5485 38.8043 10723.7 112.881 7.39311 101.815 9403.56 GPRESSURE: 769 -1129.63 -30.792 33.9313 -53.4666 -1176.46 141.502 49.2767 112.916 -1522.88 ENERGY: 769 533.1019 5033.4850 12991.1959 42.9864 -223246.6157 7248.6178 49.3800 0.0000 0.0000 -197347.8488 0.0000 -197347.8488 -197347.8488 0.0000 10167.6610 -1276.3236 942428.8637 10167.6610 -1276.3236 LINE MINIMIZER BRACKET: DX 0.000938455 0.000177466 DU -136.131 4.82245 DUDX -289457 -236.739 54881.6 LINE MINIMIZER REDUCING GRADIENT FROM 214545 TO 214.545 PRESSURE: 770 10395.6 51.1986 45.0341 55.6638 10749.7 94.1914 14.6616 83.2396 9444.79 GPRESSURE: 770 -1137.65 -16.0075 42.1421 -35.7653 -1184.11 120.831 56.2054 90.4184 -1506.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 545.2510 5043.5356 12985.1538 43.1958 -223494.1296 7342.5144 49.5478 0.0000 0.0000 -197484.9312 0.0000 -197484.9312 -197484.9312 0.0000 10196.7245 -1276.0753 942428.8637 10196.7245 -1276.0753 PRESSURE: 771 10412.6 69.4157 54.7762 73.3511 10770.1 75.5209 24.1877 64.684 9479.39 GPRESSURE: 771 -1147.77 -1.5591 51.909 -18.2803 -1195.96 98.5547 64.6714 66.9289 -1492.86 ENERGY: 771 759.4956 5121.0676 12980.8561 44.4269 -223693.0842 7476.5162 49.7676 0.0000 0.0000 -197260.9542 0.0000 -197260.9542 -197260.9542 0.0000 10220.6948 -1278.8636 942428.8637 10220.6948 -1278.8636 LINE MINIMIZER BRACKET: DX 0.00147098 0.00147098 DU -137.082 223.977 DUDX -214545 28924.4 276256 PRESSURE: 772 10393.5 49.0931 44.0265 53.6213 10747 96.4024 13.681 85.4374 9440.3 GPRESSURE: 772 -1136.56 -17.7471 41.0856 -37.8619 -1182.94 123.376 55.3232 93.1333 -1508.22 ENERGY: 772 533.2784 5038.8073 12985.7793 43.1178 -223467.2682 7329.3860 49.5252 0.0000 0.0000 -197487.3742 0.0000 -197487.3742 -197487.3742 0.0000 10193.5836 -1275.9070 942428.8637 10193.5836 -1275.9070 LINE MINIMIZER BRACKET: DX 0.00129677 0.000174208 DU -139.525 2.443 DUDX -214545 -186.811 28924.4 LINE MINIMIZER REDUCING GRADIENT FROM 236084 TO 236.084 PRESSURE: 773 10506 38.0541 43.2255 42.0243 10823.4 117.803 12.7852 106.917 9515.8 GPRESSURE: 773 -1051.73 -23.7883 41.1883 -44.6688 -1132.42 142.029 52.4861 119.566 -1441.54 ENERGY: 773 549.8013 5032.6894 12980.0858 42.9354 -223687.3851 7416.8997 49.7004 0.0000 0.0000 -197615.2732 0.0000 -197615.2732 -197615.2732 0.0000 10281.7353 -1208.5620 942428.8637 10281.7353 -1208.5620 PRESSURE: 774 10615.4 28.9976 44.3697 32.4095 10892.4 140.055 13.8379 129.247 9585.82 GPRESSURE: 774 -967.899 -29.041 42.8005 -50.5665 -1086.73 159.954 51.0173 145.945 -1376.49 ENERGY: 774 775.7315 5092.6280 12976.2976 43.6627 -223858.0928 7544.5521 49.9408 0.0000 0.0000 -197375.2801 0.0000 -197375.2801 -197375.2801 0.0000 10364.5389 -1143.7083 942428.8637 10364.5389 -1143.7083 LINE MINIMIZER BRACKET: DX 0.00131492 0.00131492 DU -127.899 239.993 DUDX -236084 42149.2 323485 PRESSURE: 775 10489.2 39.5977 43.2146 43.6525 10812.4 114.528 12.7888 103.629 9504.77 GPRESSURE: 775 -1064.44 -22.9349 41.0644 -43.7051 -1139.71 139.279 52.8277 115.565 -1451.48 ENERGY: 775 533.8484 5029.3570 12980.8256 42.9039 -223657.2554 7401.1898 49.6697 0.0000 0.0000 -197619.4609 0.0000 -197619.4609 -197619.4609 0.0000 10268.7847 -1218.5455 942428.8637 10268.7847 -1218.5455 LINE MINIMIZER BRACKET: DX 0.00111615 0.000198767 DU -132.087 4.18767 DUDX -236084 -196.123 42149.2 LINE MINIMIZER REDUCING GRADIENT FROM 207129 TO 207.129 PRESSURE: 776 10419.6 54.4421 30.9921 57.8523 10761.8 105.525 0.74218 94.7521 9513.56 GPRESSURE: 776 -1158.16 -13.397 27.6315 -31.8696 -1208.91 122.293 26.2531 105.017 -1452.71 ENERGY: 776 562.8149 5037.8789 12975.0421 42.8590 -223880.3494 7483.8430 49.8321 0.0000 0.0000 -197728.0794 0.0000 -197728.0794 -197728.0794 0.0000 10231.6586 -1273.2575 942428.8637 10231.6586 -1273.2575 PRESSURE: 777 10345.5 68.9253 21.4116 71.6938 10699.9 96.297 -8.66128 85.6497 9518.12 GPRESSURE: 777 -1254.14 -4.18606 16.4987 -20.1283 -1286.15 104.031 1.95081 93.514 -1454.62 ENERGY: 777 828.6559 5111.6433 12971.1425 44.3153 -224053.3005 7606.7668 50.0775 0.0000 0.0000 -197440.6992 0.0000 -197440.6992 -197440.6992 0.0000 10187.8296 -1331.6386 942428.8637 10187.8296 -1331.6386 LINE MINIMIZER BRACKET: DX 0.00147333 0.00147333 DU -108.619 287.38 DUDX -207129 60090.2 330388 PRESSURE: 778 10435.6 51.1395 33.5045 54.6951 10774.2 107.573 3.21576 96.7723 9512 GPRESSURE: 778 -1136.86 -15.514 30.4536 -34.5197 -1192.61 126.248 32.0424 107.465 -1452.32 ENERGY: 778 535.6381 5030.3301 12976.1770 42.7368 -223834.5545 7461.9091 49.7884 0.0000 0.0000 -197737.9750 0.0000 -197737.9750 -197737.9750 0.0000 10240.6235 -1260.5953 942428.8637 10240.6235 -1260.5953 LINE MINIMIZER BRACKET: DX 0.00114253 0.000330808 DU -118.514 9.89555 DUDX -207129 -231.154 60090.2 PRESSURE: 779 10434.1 51.475 33.2494 55.0162 10773 107.367 2.96342 96.568 9512.16 GPRESSURE: 779 -1138.98 -15.2979 30.1691 -34.2504 -1194.23 125.855 31.4619 107.217 -1452.36 ENERGY: 779 537.8176 5030.9363 12976.0593 42.7456 -223839.2768 7464.0153 49.7926 0.0000 0.0000 -197737.9102 0.0000 -197737.9102 -197737.9102 0.0000 10239.7397 -1261.8558 942428.8637 10239.7397 -1261.8558 LINE MINIMIZER BRACKET: DX 0.00114253 3.30808e-05 DU -118.514 0.0647611 DUDX -207129 -231.154 5786.9 PRESSURE: 780 10435.5 51.1783 33.4825 54.7322 10774.1 107.555 3.1928 96.7539 9512.01 GPRESSURE: 780 -1136.15 -16.0314 29.2834 -35.8368 -1185.75 124.582 30.5094 108.438 -1455.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 535.8507 5030.3892 12976.1652 42.7376 -223835.0122 7462.1251 49.7888 0.0000 0.0000 -197737.9556 0.0000 -197737.9556 -197737.9556 0.0000 10240.5391 -1259.1713 942428.8637 10240.5391 -1259.1713 LINE MINIMIZER BRACKET: DX 0.00114253 3.30808e-06 DU -118.514 0.0194149 DUDX -207129 -231.154 370.678 PRESSURE: 781 10435.6 51.1445 33.5023 54.7006 10774.2 107.571 3.21423 96.7691 9512 GPRESSURE: 781 -1135.97 -16.0531 29.3049 -35.8639 -1185.62 124.613 30.5589 108.459 -1455.61 ENERGY: 781 535.6593 5030.3360 12976.1758 42.7369 -223834.6346 7461.9298 49.7884 0.0000 0.0000 -197738.0084 0.0000 -197738.0084 -197738.0084 0.0000 10240.6106 -1259.0664 942428.8637 10240.6106 -1259.0664 LINE MINIMIZER BRACKET: DX 3.30808e-07 2.97727e-06 DU -0.0333726 0.0527874 DUDX -231.154 -170.903 370.678 LINE MINIMIZER REDUCING GRADIENT FROM 242269 TO 242.269 PRESSURE: 782 10473.8 47.0295 22.1633 49.8896 10822.1 103.077 -7.84684 92.3815 9507.93 GPRESSURE: 782 -1090.64 -27.537 20.2551 -43.5995 -1129.51 115.705 13.9583 100.907 -1469.79 ENERGY: 782 537.4920 5024.3128 12971.4031 42.9088 -224030.4069 7534.4902 49.9222 0.0000 0.0000 -197869.8779 0.0000 -197869.8779 -197869.8779 0.0000 10267.9407 -1229.9781 942428.8637 10267.9407 -1229.9781 PRESSURE: 783 10509.5 45.299 12.055 47.4635 10864 99.3559 -17.6769 88.7678 9500.71 GPRESSURE: 783 -1045.05 -36.983 12.1991 -49.2459 -1076.78 106.73 -1.60398 93.6395 -1482.67 ENERGY: 783 720.8414 5077.3409 12968.4501 44.4024 -224176.3145 7646.7450 50.1068 0.0000 0.0000 -197668.4279 0.0000 -197668.4279 -197668.4279 0.0000 10291.4035 -1201.4988 942428.8637 10291.4035 -1201.4988 LINE MINIMIZER BRACKET: DX 0.00122702 0.00122702 DU -131.87 201.45 DUDX -242269 27812 301368 PRESSURE: 784 10470 47.348 23.2622 50.2792 10817.5 103.504 -6.77672 92.7987 9508.51 GPRESSURE: 784 -1095.28 -26.4424 21.1299 -42.8919 -1135.08 116.643 15.6177 101.667 -1468.37 ENERGY: 784 528.9444 5022.1838 12971.8104 42.8301 -224012.5172 7525.2608 49.9061 0.0000 0.0000 -197871.5816 0.0000 -197871.5816 -197871.5816 0.0000 10265.3351 -1232.9087 942428.8637 10265.3351 -1232.9087 LINE MINIMIZER BRACKET: DX 0.00110089 0.000126128 DU -133.573 1.70364 DUDX -242269 -187.123 27812 LINE MINIMIZER REDUCING GRADIENT FROM 208593 TO 208.593 PRESSURE: 785 10449.4 66.9873 29.7896 69.2415 10777.7 89.5261 0.0397256 79.0546 9528.26 GPRESSURE: 785 -1111.3 -6.19508 33.3166 -20.9792 -1177.64 102.951 34.7089 93.0918 -1455.1 ENERGY: 785 554.6377 5034.1279 12966.3650 43.1906 -224222.5160 7595.4591 50.0377 0.0000 0.0000 -197978.6980 0.0000 -197978.6980 -197978.6980 0.0000 10251.7755 -1248.0131 942428.8637 10251.7755 -1248.0131 PRESSURE: 786 10426.8 88.7511 38.4048 90.3282 10729.1 74.4069 8.94381 64.1681 9541.74 GPRESSURE: 786 -1127.71 16.1734 46.8109 3.13075 -1226.29 87.212 55.2456 82.6371 -1444.19 ENERGY: 786 797.9434 5110.3981 12962.8557 44.1465 -224381.5788 7706.0619 50.2195 0.0000 0.0000 -197709.9538 0.0000 -197709.9538 -197709.9538 0.0000 10232.5432 -1266.0637 942428.8637 10232.5432 -1266.0637 LINE MINIMIZER BRACKET: DX 0.00140709 0.00140709 DU -107.116 268.744 DUDX -208593 56991.5 325879 PRESSURE: 787 10454 62.6111 28.2213 65.0106 10787 92.6027 -1.59092 82.0812 9524.61 GPRESSURE: 787 -1107.78 -10.7061 30.5912 -25.8496 -1167.97 106.056 30.488 95.0643 -1457.69 ENERGY: 787 530.8019 5026.1695 12967.3704 43.0634 -224181.7951 7577.1573 50.0053 0.0000 0.0000 -197987.2274 0.0000 -197987.2274 -197987.2274 0.0000 10255.1971 -1244.4821 942428.8637 10255.1971 -1244.4821 LINE MINIMIZER BRACKET: DX 0.00110588 0.000301207 DU -115.646 8.52935 DUDX -208593 -218.513 56991.5 PRESSURE: 788 10453.5 63.0461 28.37 65.4311 10786.1 92.3029 -1.4356 81.785 9524.99 GPRESSURE: 788 -1108.13 -10.2575 30.8567 -25.3652 -1168.93 105.756 30.9032 94.8748 -1457.42 ENERGY: 788 532.7358 5026.8312 12967.2659 43.0749 -224185.9833 7578.9083 50.0084 0.0000 0.0000 -197987.1588 0.0000 -197987.1588 -197987.1588 0.0000 10254.8670 -1244.8288 942428.8637 10254.8670 -1244.8288 LINE MINIMIZER BRACKET: DX 0.00110588 3.01207e-05 DU -115.646 0.0685395 DUDX -208593 -218.513 5486.93 PRESSURE: 789 10453.9 62.6547 28.234 65.0531 10786.9 92.579 -1.57808 82.0569 9524.65 GPRESSURE: 789 -1107.82 -10.6601 30.6161 -25.7996 -1168.07 106.033 30.5256 95.0503 -1457.66 ENERGY: 789 530.9908 5026.2344 12967.3599 43.0645 -224182.2295 7577.3315 50.0056 0.0000 0.0000 -197987.2429 0.0000 -197987.2429 -197987.2429 0.0000 10255.1632 -1244.5181 942428.8637 10255.1632 -1244.5181 LINE MINIMIZER BRACKET: DX 3.01207e-06 2.71086e-05 DU -0.0154997 0.0840392 DUDX -218.513 351.558 5486.93 PRESSURE: 790 10453.9 62.6477 28.2319 65.0462 10786.9 92.579 -1.58041 82.0577 9524.65 GPRESSURE: 790 -1107.81 -10.6678 30.6135 -25.8076 -1168.06 106.032 30.5207 95.0528 -1457.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 530.9718 5026.2279 12967.3609 43.0644 -224182.1646 7577.3161 50.0056 0.0000 0.0000 -197987.2177 0.0000 -197987.2177 -197987.2177 0.0000 10255.1703 -1244.5107 942428.8637 10255.1703 -1244.5107 LINE MINIMIZER BRACKET: DX 3.01207e-07 2.71086e-05 DU -0.0251053 0.0840392 DUDX 295.199 351.558 5486.93 PRESSURE: 791 10453.9 62.6549 28.234 65.053 10786.9 92.579 -1.57808 82.0568 9524.65 GPRESSURE: 791 -1107.82 -10.6598 30.6161 -25.7997 -1168.07 106.033 30.5256 95.0502 -1457.66 ENERGY: 791 530.9908 5026.2344 12967.3599 43.0645 -224182.2296 7577.3315 50.0056 0.0000 0.0000 -197987.2430 0.0000 -197987.2430 -197987.2430 0.0000 10255.1630 -1244.5183 942428.8637 10255.1630 -1244.5183 LINE MINIMIZER REDUCING GRADIENT FROM 212396 TO 212.396 PRESSURE: 792 10504.3 56.6719 42.145 58.4281 10854.9 111.594 12.6189 101.402 9558.24 GPRESSURE: 792 -1064.83 -19.8036 45.926 -31.041 -1111.09 127.757 46.7071 120.114 -1430 ENERGY: 792 545.6629 5024.7031 12962.1206 42.3153 -224368.2288 7639.7523 50.1320 0.0000 0.0000 -198103.5426 0.0000 -198103.5426 -198103.5426 0.0000 10305.8386 -1201.9731 942428.8637 10305.8386 -1201.9731 PRESSURE: 793 10552.7 50.3489 57.9937 51.4641 10917.5 131.297 28.7519 121.434 9586.94 GPRESSURE: 793 -1022.08 -29.1034 62.9607 -36.4048 -1056.51 148.884 64.7721 144.858 -1402.99 ENERGY: 793 755.8791 5085.6368 12958.9735 42.7761 -224500.6765 7744.1707 50.3385 0.0000 0.0000 -197862.9018 0.0000 -197862.9018 -197862.9018 0.0000 10352.3614 -1160.5269 942428.8637 10352.3614 -1160.5269 LINE MINIMIZER BRACKET: DX 0.00138084 0.00138084 DU -116.3 240.641 DUDX -212396 44558.9 304828 PRESSURE: 794 10495.8 57.737 39.5952 59.6042 10843.6 108.249 10.0197 98.0011 9552.83 GPRESSURE: 794 -1072.18 -18.2089 43.151 -30.1165 -1120.74 124.049 43.7605 115.791 -1434.69 ENERGY: 794 529.1332 5020.4802 12962.8792 42.3572 -224339.8106 7626.0668 50.1044 0.0000 0.0000 -198108.7896 0.0000 -198108.7896 -198108.7896 0.0000 10297.4109 -1209.2042 942428.8637 10297.4109 -1209.2042 LINE MINIMIZER BRACKET: DX 0.00114195 0.000238885 DU -121.547 5.24702 DUDX -212396 -210.648 44558.9 LINE MINIMIZER REDUCING GRADIENT FROM 193650 TO 193.65 PRESSURE: 795 10506.5 64.3917 12.5432 65.6569 10833.9 102.997 -16.8872 93.0463 9625.76 GPRESSURE: 795 -1089.2 -12.7141 12.1521 -23.6113 -1164.7 117.276 7.8782 107.391 -1371.24 ENERGY: 795 567.3694 5028.0692 12957.8180 42.3257 -224530.9078 7682.4732 50.2316 0.0000 0.0000 -198202.6207 0.0000 -198202.6207 -198202.6207 0.0000 10322.0375 -1208.3791 942428.8637 10322.0375 -1208.3791 PRESSURE: 796 10513.3 72.0002 -11.09 72.6627 10816.5 97.5432 -40.3747 87.8907 9692.41 GPRESSURE: 796 -1106.65 -6.81056 -15.9994 -16.5531 -1213.06 109.568 -25.0584 98.506 -1309.57 ENERGY: 796 842.4127 5100.7522 12954.7595 43.9650 -224664.7252 7783.4015 50.4588 0.0000 0.0000 -197888.9755 0.0000 -197888.9755 -197888.9755 0.0000 10340.7267 -1209.7572 942428.8637 10340.7267 -1209.7572 LINE MINIMIZER BRACKET: DX 0.00152651 0.00152651 DU -93.8311 313.645 DUDX -193650 71409.6 340279 PRESSURE: 797 10504 62.5061 19.4698 63.933 10837.3 104.432 -10.0001 94.4002 9606.85 GPRESSURE: 797 -1084.5 -14.2373 20.2097 -25.4134 -1152.38 119.204 17.2216 109.702 -1388.03 ENERGY: 797 533.8388 5019.6302 12958.9821 42.1754 -224485.0718 7663.1180 50.1876 0.0000 0.0000 -198217.1396 0.0000 -198217.1396 -198217.1396 0.0000 10316.0707 -1208.3037 942428.8637 10316.0707 -1208.3037 LINE MINIMIZER BRACKET: DX 0.00111633 0.000410181 DU -108.35 14.5189 DUDX -193650 -261.332 71409.6 PRESSURE: 798 10504.3 62.6913 18.7672 64.102 10837 104.288 -10.6989 94.2646 9608.75 GPRESSURE: 798 -1084.97 -14.087 19.3986 -25.2346 -1153.59 119.012 16.2785 109.469 -1386.36 ENERGY: 798 536.4221 5020.2612 12958.8593 42.1851 -224489.8639 7664.9199 50.1917 0.0000 0.0000 -198217.0247 0.0000 -198217.0247 -198217.0247 0.0000 10316.6833 -1208.3061 942428.8637 10316.6833 -1208.3061 LINE MINIMIZER BRACKET: DX 0.00111633 4.10181e-05 DU -108.35 0.114921 DUDX -193650 -261.332 6884.58 PRESSURE: 799 10504.1 62.5255 19.3978 63.9504 10837.3 104.419 -10.071 94.3882 9607.03 GPRESSURE: 799 -1084.55 -14.2223 20.1264 -25.3957 -1152.5 119.186 17.1275 109.68 -1387.87 ENERGY: 799 534.0895 5019.6912 12958.9697 42.1763 -224485.5837 7663.2964 50.1880 0.0000 0.0000 -198217.1725 0.0000 -198217.1725 -198217.1725 0.0000 10316.1288 -1208.3067 942428.8637 10316.1288 -1208.3067 LINE MINIMIZER BRACKET: DX 4.10181e-06 3.69163e-05 DU -0.0328665 0.147787 DUDX -261.332 453.247 6884.58 PRESSURE: 800 10504.1 62.5253 19.4096 63.9501 10837.3 104.418 -10.0579 94.3871 9607.02 GPRESSURE: 800 -1083.12 -17.6291 19.3241 -29.545 -1154.82 120.407 14.5627 109.173 -1386.73 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00393193 s/step 0.0227542 days/ns 249.426 MB memory TIMING: 800 CPU: 3.42025, 0.00395147/step Wall: 3.42025, 0.00395147/step, 0.00131716 hours remaining, 249.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 534.0643 5019.6851 12958.9710 42.1763 -224485.5219 7663.2818 50.1880 0.0000 0.0000 -198217.1555 0.0000 -198217.1555 -198217.1555 0.0000 10316.1249 -1208.2214 942428.8637 10316.1249 -1208.2214 LINE MINIMIZER BRACKET: DX 4.10181e-07 3.69163e-05 DU -0.0169839 0.147787 DUDX 381.549 453.247 6884.58 PRESSURE: 801 10504.1 62.5258 19.3976 63.9506 10837.3 104.419 -10.071 94.3887 9607.03 GPRESSURE: 801 -1083.13 -17.629 19.3125 -29.5462 -1154.83 120.408 14.5459 109.173 -1386.71 ENERGY: 801 534.0895 5019.6912 12958.9697 42.1763 -224485.5798 7663.2963 50.1880 0.0000 0.0000 -198217.1688 0.0000 -198217.1688 -198217.1688 0.0000 10316.1284 -1208.2240 942428.8637 10316.1284 -1208.2240 LINE MINIMIZER REDUCING GRADIENT FROM 213969 TO 213.969 PRESSURE: 802 10541.7 67.4764 40.4275 68.3029 10927.8 96.6285 11.1054 86.9792 9599.45 GPRESSURE: 802 -1066.72 -7.45843 35.9037 -16.5677 -1085.79 111.12 33.8492 97.3352 -1419.53 ENERGY: 802 535.1409 5023.8786 12953.9052 42.5199 -224656.4102 7716.1238 50.3052 0.0000 0.0000 -198334.5366 0.0000 -198334.5366 -198334.5366 0.0000 10356.3171 -1190.6843 942428.8637 10356.3171 -1190.6843 PRESSURE: 803 10577 72.5201 63.101 72.747 11015.2 88.2311 33.9283 78.9646 9587.7 GPRESSURE: 803 -1050.01 2.92743 53.9437 -3.34584 -1016.59 100.241 54.6607 84.3972 -1451.44 ENERGY: 803 707.3133 5091.3142 12951.0148 44.0510 -224771.5916 7810.7718 50.4722 0.0000 0.0000 -198116.6542 0.0000 -198116.6542 -198116.6542 0.0000 10393.2728 -1172.6785 942428.8637 10393.2728 -1172.6785 LINE MINIMIZER BRACKET: DX 0.00132469 0.00132469 DU -117.368 217.882 DUDX -213969 37288.9 291722 PRESSURE: 804 10536.3 66.7386 37.2076 67.6535 10914.6 97.8284 7.86402 88.1235 9600.86 GPRESSURE: 804 -1069.12 -8.97479 33.3744 -18.507 -1095.99 112.611 30.8954 99.1615 -1414.69 ENERGY: 804 524.1825 5019.2587 12954.5188 42.3959 -224634.5699 7705.7530 50.2847 0.0000 0.0000 -198338.1761 0.0000 -198338.1761 -198338.1761 0.0000 10350.6002 -1193.2677 942428.8637 10350.6002 -1193.2677 LINE MINIMIZER BRACKET: DX 0.0011285 0.00019619 DU -121.007 3.63952 DUDX -213969 -209.399 37288.9 LINE MINIMIZER REDUCING GRADIENT FROM 178431 TO 178.431 PRESSURE: 805 10516.4 68.0702 25.1717 68.3878 10880.3 107.04 -3.97358 97.7109 9600.57 GPRESSURE: 805 -1103.83 -5.60961 13.4758 -9.76127 -1141.64 120.767 14.9894 102.459 -1430.27 ENERGY: 805 555.3292 5026.9827 12950.4285 42.3723 -224808.6543 7760.2710 50.4112 0.0000 0.0000 -198422.8593 0.0000 -198422.8593 -198422.8593 0.0000 10332.4275 -1225.2466 942428.8637 10332.4275 -1225.2466 PRESSURE: 806 10493.7 67.9605 16.5488 67.6798 10838 116.623 -12.3997 107.671 9591.97 GPRESSURE: 806 -1139.61 -4.25022 -4.07244 -2.99233 -1192.51 127.99 1.79586 105.325 -1449.94 ENERGY: 806 809.8366 5099.0335 12948.2136 42.9244 -224928.3659 7854.3153 50.5921 0.0000 0.0000 -198123.4504 0.0000 -198123.4504 -198123.4504 0.0000 10307.9064 -1260.6841 942428.8637 10307.9064 -1260.6841 LINE MINIMIZER BRACKET: DX 0.00154383 0.00154383 DU -84.6832 299.409 DUDX -178431 69066.1 318961 PRESSURE: 807 10522.3 67.8388 28.1774 68.3225 10890.7 104.433 -1.02436 94.9995 9601.53 GPRESSURE: 807 -1093.99 -6.345 18.8174 -12.0203 -1128.35 118.602 19.1506 101.582 -1425.46 ENERGY: 807 524.1672 5018.3745 12951.3796 42.3207 -224765.5731 7741.2441 50.3705 0.0000 0.0000 -198437.7166 0.0000 -198437.7166 -198437.7166 0.0000 10338.1720 -1215.9328 942428.8637 10338.1720 -1215.9328 LINE MINIMIZER BRACKET: DX 0.0011136 0.000430227 DU -99.5405 14.8573 DUDX -178431 -237.854 69066.1 PRESSURE: 808 10521.7 67.8686 27.8664 68.3361 10889.7 104.689 -1.32965 95.2657 9601.47 GPRESSURE: 808 -1094.97 -6.2607 18.2781 -11.7857 -1129.66 118.819 18.7275 101.667 -1425.91 ENERGY: 808 526.5017 5019.0087 12951.2779 42.3238 -224770.0475 7743.0204 50.3744 0.0000 0.0000 -198437.5406 0.0000 -198437.5406 -198437.5406 0.0000 10337.6252 -1216.8459 942428.8637 10337.6252 -1216.8459 LINE MINIMIZER BRACKET: DX 0.0011136 4.30227e-05 DU -99.5405 0.175982 DUDX -178431 -237.854 6674.95 PRESSURE: 809 10522.2 67.8432 28.1523 68.3258 10890.6 104.458 -1.04761 95.0255 9601.52 GPRESSURE: 809 -1094.08 -6.33552 18.7681 -11.9939 -1128.48 118.622 19.1153 101.59 -1425.5 ENERGY: 809 524.3929 5018.4356 12951.3693 42.3210 -224766.0140 7741.4159 50.3709 0.0000 0.0000 -198437.7084 0.0000 -198437.7084 -198437.7084 0.0000 10338.1191 -1216.0228 942428.8637 10338.1191 -1216.0228 LINE MINIMIZER BRACKET: DX 0.0011136 4.30227e-06 DU -99.5405 0.00819976 DUDX -178431 -237.854 453.195 PRESSURE: 810 10522.3 67.8378 28.1761 68.3209 10890.7 104.432 -1.02502 94.9968 9601.53 GPRESSURE: 810 -1094 -6.34505 18.8137 -12.0188 -1128.36 118.6 19.1501 101.577 -1425.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 524.1897 5018.3806 12951.3785 42.3207 -224765.5945 7741.2629 50.3705 0.0000 0.0000 -198437.6915 0.0000 -198437.6915 -198437.6915 0.0000 10338.1698 -1215.9388 942428.8637 10338.1698 -1215.9388 LINE MINIMIZER BRACKET: DX 0.0011136 4.30227e-07 DU -99.5405 0.0250631 DUDX -178431 -237.854 -169.109 PRESSURE: 811 10522.3 67.8389 28.1774 68.3226 10890.7 104.433 -1.02437 94.9993 9601.53 GPRESSURE: 811 -1093.99 -6.34489 18.8174 -12.0203 -1128.35 118.602 19.1505 101.582 -1425.46 ENERGY: 811 524.1672 5018.3745 12951.3796 42.3207 -224765.5718 7741.2440 50.3705 0.0000 0.0000 -198437.7153 0.0000 -198437.7153 -198437.7153 0.0000 10338.1731 -1215.9318 942428.8637 10338.1731 -1215.9318 LINE MINIMIZER REDUCING GRADIENT FROM 195194 TO 195.194 PRESSURE: 812 10525.6 75.7572 24.9052 75.6617 10940.3 94.735 -4.11122 85.6997 9633.05 GPRESSURE: 812 -1084.38 4.73801 10.1553 -0.318522 -1080.63 112.722 13.3734 90.6341 -1388.73 ENERGY: 812 538.0910 5014.3114 12946.5204 42.5333 -224924.7979 7780.3898 50.5019 0.0000 0.0000 -198552.4503 0.0000 -198552.4503 -198552.4503 0.0000 10366.3198 -1184.5800 942428.8637 10366.3198 -1184.5800 PRESSURE: 813 10527 83.7439 24.7461 83.0708 10987.9 85.3471 -4.08723 76.7099 9658.86 GPRESSURE: 813 -1073.97 15.7624 3.46728 11.2997 -1031.56 106.399 9.81824 79.8804 -1352.93 ENERGY: 813 714.0289 5066.0322 12943.5899 44.0405 -225028.9891 7857.8358 50.7102 0.0000 0.0000 -198352.7516 0.0000 -198352.7516 -198352.7516 0.0000 10391.2501 -1152.8223 942428.8637 10391.2501 -1152.8223 LINE MINIMIZER BRACKET: DX 0.00138706 0.00138706 DU -114.735 199.699 DUDX -195194 30107.5 258043 PRESSURE: 814 10525.3 74.6975 25.1603 74.6802 10933.8 96.0164 -3.881 86.9288 9629.2 GPRESSURE: 814 -1085.68 3.26884 11.2189 -1.88634 -1087.05 113.55 13.9963 92.0911 -1393.55 ENERGY: 814 526.8600 5011.6094 12947.0581 42.4317 -224906.7188 7773.0151 50.4799 0.0000 0.0000 -198555.2645 0.0000 -198555.2645 -198555.2645 0.0000 10362.7707 -1188.7587 942428.8637 10362.7707 -1188.7587 LINE MINIMIZER BRACKET: DX 0.00120199 0.000185068 DU -117.549 2.81428 DUDX -195194 -187.365 30107.5 LINE MINIMIZER REDUCING GRADIENT FROM 192980 TO 192.98 PRESSURE: 815 10532.1 61.6182 34.5502 60.993 10882.5 110.132 5.71083 101.592 9616.12 GPRESSURE: 815 -1072.21 -6.58688 26.2782 -14.0795 -1143.65 135.199 29.3746 114.588 -1410.56 ENERGY: 815 548.2069 5022.3296 12941.8595 43.3327 -225077.5354 7822.3320 50.6002 0.0000 0.0000 -198648.8746 0.0000 -198648.8746 -198648.8746 0.0000 10343.5629 -1208.8088 942428.8637 10343.5629 -1208.8088 PRESSURE: 816 10536.1 47.4727 46.3156 46.2394 10826.2 124.702 17.6796 116.709 9596.58 GPRESSURE: 816 -1058.73 -17.042 43.244 -26.9737 -1201.42 156.143 46.9193 137.145 -1429.65 ENERGY: 816 765.1604 5093.9896 12938.6554 45.6937 -225192.3453 7911.5590 50.8068 0.0000 0.0000 -198386.4804 0.0000 -198386.4804 -198386.4804 0.0000 10319.6347 -1229.9333 942428.8637 10319.6347 -1229.9333 LINE MINIMIZER BRACKET: DX 0.00139959 0.00139959 DU -93.6101 262.394 DUDX -192980 59811.8 316028 PRESSURE: 817 10530.8 64.8078 32.1283 64.3253 10895.1 106.762 3.24133 98.093 9619.84 GPRESSURE: 817 -1075.34 -4.19502 22.5779 -11.1482 -1130.13 130.164 25.5413 109.263 -1406.3 ENERGY: 817 525.5375 5014.3053 12942.9079 42.9872 -225042.1914 7807.2222 50.5640 0.0000 0.0000 -198658.6674 0.0000 -198658.6674 -198658.6674 0.0000 10348.5697 -1203.9249 942428.8637 10348.5697 -1203.9249 LINE MINIMIZER BRACKET: DX 0.00106922 0.000330366 DU -103.403 9.79284 DUDX -192980 -238.102 59811.8 PRESSURE: 818 10530.9 64.4938 32.3582 63.9974 10893.9 107.106 3.4769 98.4484 9619.49 GPRESSURE: 818 -1075.02 -4.42977 22.9391 -11.4387 -1131.48 130.679 25.9107 109.8 -1406.72 ENERGY: 818 527.3137 5014.9537 12942.7981 43.0181 -225045.8342 7808.6346 50.5674 0.0000 0.0000 -198658.5487 0.0000 -198658.5487 -198658.5487 0.0000 10348.0832 -1204.4088 942428.8637 10348.0832 -1204.4088 LINE MINIMIZER BRACKET: DX 0.00106922 3.30366e-05 DU -103.403 0.118731 DUDX -192980 -238.102 5750.33 PRESSURE: 819 10530.8 64.7828 32.1504 64.2992 10895 106.798 3.26384 98.1305 9619.8 GPRESSURE: 819 -1075.31 -4.2113 22.6143 -11.171 -1130.27 130.22 25.5767 109.319 -1406.35 ENERGY: 819 525.7102 5014.3686 12942.8969 42.9902 -225042.5611 7807.3598 50.5643 0.0000 0.0000 -198658.6711 0.0000 -198658.6711 -198658.6711 0.0000 10348.5201 -1203.9740 942428.8637 10348.5201 -1203.9740 LINE MINIMIZER BRACKET: DX 3.30366e-06 2.9733e-05 DU -0.00366808 0.122399 DUDX -238.102 360.577 5750.33 PRESSURE: 820 10530.8 64.7801 32.149 64.2966 10895 106.795 3.26271 98.1264 9619.81 GPRESSURE: 820 -1077.3 -6.81275 16.0673 -14.5861 -1131.25 132.226 24.3345 110.273 -1405.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 525.6890 5014.3608 12942.8982 42.9899 -225042.5193 7807.3448 50.5643 0.0000 0.0000 -198658.6723 0.0000 -198658.6723 -198658.6723 0.0000 10348.5270 -1204.7276 942428.8637 10348.5270 -1204.7276 LINE MINIMIZER BRACKET: DX 2.89873e-06 4.04935e-07 DU -0.00489783 0.00122975 DUDX -238.102 286.963 360.577 PRESSURE: 821 10530.8 64.7813 32.147 64.2992 10895 106.791 3.26064 98.122 9619.81 GPRESSURE: 821 -1077.3 -6.81316 16.0637 -14.5844 -1131.24 132.221 24.3297 110.267 -1405.63 ENERGY: 821 525.6738 5014.3553 12942.8992 42.9896 -225042.4948 7807.3329 50.5642 0.0000 0.0000 -198658.6798 0.0000 -198658.6798 -198658.6798 0.0000 10348.5304 -1204.7246 942428.8637 10348.5304 -1204.7246 LINE MINIMIZER BRACKET: DX 2.60885e-06 2.89873e-07 DU -0.0124043 0.00750648 DUDX -238.102 234.608 286.963 PRESSURE: 822 10530.8 64.7894 32.1469 64.3062 10895 106.788 3.25955 98.1187 9619.81 GPRESSURE: 822 -1077.3 -6.80466 16.0627 -14.5788 -1131.23 132.215 24.3281 110.261 -1405.63 ENERGY: 822 525.6601 5014.3503 12942.9001 42.9894 -225042.4495 7807.3195 50.5642 0.0000 0.0000 -198658.6660 0.0000 -198658.6660 -198658.6660 0.0000 10348.5349 -1204.7199 942428.8637 10348.5349 -1204.7199 LINE MINIMIZER BRACKET: DX 2.60885e-07 2.89873e-07 DU -0.0138697 0.00750648 DUDX 187.364 234.608 286.963 PRESSURE: 823 10530.8 64.7813 32.147 64.2992 10895 106.79 3.26064 98.122 9619.81 GPRESSURE: 823 -1077.3 -6.81313 16.0637 -14.5845 -1131.24 132.221 24.3297 110.267 -1405.63 ENERGY: 823 525.6738 5014.3552 12942.8992 42.9896 -225042.4954 7807.3329 50.5642 0.0000 0.0000 -198658.6804 0.0000 -198658.6804 -198658.6804 0.0000 10348.5297 -1204.7253 942428.8637 10348.5297 -1204.7253 LINE MINIMIZER REDUCING GRADIENT FROM 182296 TO 182.296 PRESSURE: 824 10550.2 74.4439 32.029 73.3651 10952.6 101.201 3.23293 93.0566 9639.95 GPRESSURE: 824 -1065.55 1.83879 18.3216 -6.25074 -1076.59 129.554 27.2912 110.34 -1392.58 ENERGY: 824 550.0346 5012.9983 12937.9171 43.1972 -225193.8688 7845.9648 50.6583 0.0000 0.0000 -198753.0984 0.0000 -198753.0984 -198753.0984 0.0000 10380.9041 -1178.2363 942428.8637 10380.9041 -1178.2363 PRESSURE: 825 10569 82.7177 35.5049 81.0442 11005.4 96.7917 6.79847 89.1732 9653.02 GPRESSURE: 825 -1052.39 8.75701 22.8665 0.369221 -1023.58 126.766 32.7287 110.948 -1381.77 ENERGY: 825 768.6960 5072.9307 12934.8516 44.2709 -225286.4947 7926.8520 50.8093 0.0000 0.0000 -198488.0842 0.0000 -198488.0842 -198488.0842 0.0000 10409.1585 -1152.5835 942428.8637 10409.1585 -1152.5835 LINE MINIMIZER BRACKET: DX 0.00149585 0.00149585 DU -94.418 265.014 DUDX -182296 56650.4 298373 PRESSURE: 826 10545.7 72.2829 31.7337 71.3451 10939.4 102.429 2.91655 94.161 9635.88 GPRESSURE: 826 -1068.38 -0.0437427 17.6073 -8.08021 -1089.31 130.221 26.3659 110.288 -1395.39 ENERGY: 826 526.7457 5007.7468 12938.9238 43.0692 -225163.2627 7833.1500 50.6309 0.0000 0.0000 -198762.9963 0.0000 -198762.9963 -198762.9963 0.0000 10373.6771 -1184.3589 942428.8637 10373.6771 -1184.3589 LINE MINIMIZER BRACKET: DX 0.00114209 0.000353762 DU -104.316 9.89786 DUDX -182296 -197.539 56650.4 PRESSURE: 827 10546.2 72.5007 31.7564 71.5494 10940.8 102.304 2.94112 94.0481 9636.3 GPRESSURE: 827 -1068.11 0.146604 17.6753 -7.89319 -1088.03 130.157 26.4547 110.292 -1395.11 ENERGY: 827 528.5849 5008.1157 12938.8183 43.0798 -225166.4937 7834.3249 50.6335 0.0000 0.0000 -198762.9366 0.0000 -198762.9366 -198762.9366 0.0000 10374.4056 -1183.7479 942428.8637 10374.4056 -1183.7479 LINE MINIMIZER BRACKET: DX 0.00114209 3.53762e-05 DU -104.316 0.0597324 DUDX -182296 -197.539 5471.44 PRESSURE: 828 10545.8 72.3066 31.7341 71.3672 10939.6 102.42 2.91678 94.153 9635.91 GPRESSURE: 828 -1068.36 -0.021848 17.6115 -8.06021 -1089.18 130.219 26.3721 110.292 -1395.38 ENERGY: 828 526.9248 5007.7821 12938.9132 43.0702 -225163.6536 7833.2632 50.6312 0.0000 0.0000 -198763.0689 0.0000 -198763.0689 -198763.0689 0.0000 10373.7416 -1184.3061 942428.8637 10373.7416 -1184.3061 LINE MINIMIZER BRACKET: DX 3.53762e-06 3.18386e-05 DU -0.0725619 0.132294 DUDX -197.539 369.46 5471.44 PRESSURE: 829 10545.8 72.3003 31.7346 71.361 10939.5 102.419 2.91795 94.1521 9635.91 GPRESSURE: 829 -1068.36 -0.0285845 17.612 -8.06795 -1089.2 130.217 26.3724 110.289 -1395.38 ENERGY: 829 526.9068 5007.7786 12938.9142 43.0701 -225163.6291 7833.2545 50.6312 0.0000 0.0000 -198763.0737 0.0000 -198763.0737 -198763.0737 0.0000 10373.7348 -1184.3119 942428.8637 10373.7348 -1184.3119 LINE MINIMIZER BRACKET: DX 3.18386e-06 3.53762e-07 DU -0.0773607 0.00479878 DUDX -197.539 312.929 369.46 PRESSURE: 830 10545.8 72.2981 31.7341 71.3593 10939.5 102.421 2.91702 94.1532 9635.91 GPRESSURE: 830 -1068.36 -0.0313301 17.6101 -8.07002 -1089.21 130.219 26.3721 110.289 -1395.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 526.8907 5007.7754 12938.9152 43.0700 -225163.5742 7833.2452 50.6311 0.0000 0.0000 -198763.0465 0.0000 -198763.0465 -198763.0465 0.0000 10373.7308 -1184.3144 942428.8637 10373.7308 -1184.3144 LINE MINIMIZER BRACKET: DX 3.18386e-07 3.53762e-07 DU -0.0271242 0.00479878 DUDX 261.548 312.929 369.46 PRESSURE: 831 10545.8 72.3003 31.7347 71.3611 10939.5 102.419 2.91801 94.1521 9635.91 GPRESSURE: 831 -1068.36 -0.0285491 17.612 -8.06782 -1089.2 130.217 26.3725 110.289 -1395.38 ENERGY: 831 526.9068 5007.7786 12938.9142 43.0701 -225163.6294 7833.2545 50.6312 0.0000 0.0000 -198763.0740 0.0000 -198763.0740 -198763.0740 0.0000 10373.7342 -1184.3125 942428.8637 10373.7342 -1184.3125 LINE MINIMIZER REDUCING GRADIENT FROM 185882 TO 185.882 PRESSURE: 832 10592.1 73.0581 29.2224 71.5414 10946.1 101.281 0.462648 93.5132 9645.54 GPRESSURE: 832 -1042.93 -5.17348 13.5319 -11.8623 -1105.07 123.779 28.8217 106.372 -1395.39 ENERGY: 832 549.4125 5015.8215 12934.1406 42.6522 -225328.0076 7872.1550 50.7301 0.0000 0.0000 -198863.0958 0.0000 -198863.0958 -198863.0958 0.0000 10394.5595 -1181.1306 942428.8637 10394.5595 -1181.1306 PRESSURE: 833 10636.8 73.3745 29.4881 71.2801 10950.5 102.3 0.78497 95.0316 9651.3 GPRESSURE: 833 -1015.02 -10.8329 12.0669 -16.1343 -1118.54 118.12 34.1028 104.041 -1393.54 ENERGY: 833 760.7760 5083.5421 12931.5301 43.0928 -225428.9332 7958.8270 50.8888 0.0000 0.0000 -198600.2762 0.0000 -198600.2762 -198600.2762 0.0000 10412.8387 -1175.6998 942428.8637 10412.8387 -1175.6998 LINE MINIMIZER BRACKET: DX 0.0015061 0.0015061 DU -100.022 262.82 DUDX -185882 53441.1 296015 PRESSURE: 834 10581.9 72.931 29.5299 71.5419 10944.8 101.364 0.755903 93.4858 9643.76 GPRESSURE: 834 -1048.76 -3.96111 14.2261 -10.9887 -1101.69 125.178 28.0145 107.123 -1395.51 ENERGY: 834 528.0280 5008.8531 12935.0183 42.6720 -225296.8446 7859.4792 50.7029 0.0000 0.0000 -198872.0911 0.0000 -198872.0911 -198872.0911 0.0000 10390.1758 -1181.9871 942428.8637 10390.1758 -1181.9871 LINE MINIMIZER BRACKET: DX 0.00117032 0.000335779 DU -109.017 8.99532 DUDX -185882 -277.546 53441.1 PRESSURE: 835 10583 72.939 29.4891 71.5382 10945 101.349 0.717641 93.4819 9643.95 GPRESSURE: 835 -1048.18 -4.0842 14.1478 -11.08 -1102.03 125.036 28.0866 107.042 -1395.49 ENERGY: 835 529.7434 5009.4149 12934.9258 42.6681 -225300.0845 7860.6445 50.7055 0.0000 0.0000 -198871.9822 0.0000 -198871.9822 -198871.9822 0.0000 10390.6226 -1181.9035 942428.8637 10390.6226 -1181.9035 LINE MINIMIZER BRACKET: DX 0.00117032 3.35779e-05 DU -109.017 0.108885 DUDX -185882 -277.546 5077.97 PRESSURE: 836 10582 72.9267 29.5258 71.537 10944.8 101.361 0.753168 93.4829 9643.77 GPRESSURE: 836 -1048.7 -3.97875 14.2174 -11.0007 -1101.73 125.16 28.0229 107.111 -1395.51 ENERGY: 836 528.1953 5008.9079 12935.0090 42.6716 -225297.1901 7859.5962 50.7031 0.0000 0.0000 -198872.1069 0.0000 -198872.1069 -198872.1069 0.0000 10390.2185 -1181.9805 942428.8637 10390.2185 -1181.9805 LINE MINIMIZER BRACKET: DX 3.35779e-06 3.02201e-05 DU -0.0157713 0.124656 DUDX -277.546 258.523 5077.97 PRESSURE: 837 10582 72.9283 29.5245 71.539 10944.8 101.357 0.752227 93.4801 9643.77 GPRESSURE: 837 -1048.71 -3.9753 14.2165 -10.9981 -1101.72 125.157 28.0216 107.108 -1395.51 ENERGY: 837 528.1786 5008.9024 12935.0099 42.6717 -225297.1580 7859.5872 50.7031 0.0000 0.0000 -198872.1051 0.0000 -198872.1051 -198872.1051 0.0000 10390.2155 -1181.9802 942428.8637 10390.2155 -1181.9802 LINE MINIMIZER BRACKET: DX 3.35779e-07 3.02201e-05 DU -0.0018205 0.124656 DUDX 204.425 258.523 5077.97 PRESSURE: 838 10582 72.9267 29.5258 71.537 10944.8 101.361 0.753253 93.4829 9643.77 GPRESSURE: 838 -1048.7 -3.9787 14.2173 -11.0007 -1101.73 125.16 28.023 107.111 -1395.51 ENERGY: 838 528.1953 5008.9079 12935.0090 42.6716 -225297.1899 7859.5962 50.7031 0.0000 0.0000 -198872.1066 0.0000 -198872.1066 -198872.1066 0.0000 10390.2183 -1181.9808 942428.8637 10390.2183 -1181.9808 LINE MINIMIZER REDUCING GRADIENT FROM 188023 TO 188.023 PRESSURE: 839 10560.7 84.0479 47.008 82.0662 11004.6 102.05 18.277 94.6473 9631.94 GPRESSURE: 839 -1090.71 6.32895 31.2291 0.889169 -1062.24 121.543 43.2963 103.936 -1424.4 ENERGY: 839 549.7929 5018.4545 12931.0465 42.0997 -225445.3032 7908.2271 50.8120 0.0000 0.0000 -198944.8704 0.0000 -198944.8704 -198944.8704 0.0000 10399.0894 -1192.4461 942428.8637 10399.0894 -1192.4461 PRESSURE: 840 10536 93.3258 68.4599 90.7533 11060 105.402 39.7729 98.4751 9613.9 GPRESSURE: 840 -1134.13 11.6539 51.0199 5.38788 -1019.34 117.295 59.758 103.666 -1452.36 TIMING: 840 CPU: 3.577, 0.00391875/step Wall: 3.577, 0.00391875/step, 0.00126271 hours remaining, 249.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 808.1010 5101.6117 12929.6955 43.2028 -225523.7639 8009.0474 51.0246 0.0000 0.0000 -198581.0809 0.0000 -198581.0809 -198581.0809 0.0000 10403.3292 -1201.9401 942428.8637 10403.3292 -1201.9401 LINE MINIMIZER BRACKET: DX 0.00153797 0.00153797 DU -72.7637 363.789 DUDX -188023 93863.4 379376 PRESSURE: 841 10568.2 80.5528 40.7453 78.7686 10985.3 101.523 12.0015 93.9643 9636.61 GPRESSURE: 841 -1078.98 0.435204 25.5245 -8.34648 -1072.07 120.697 36.5828 105.475 -1412.89 ENERGY: 841 516.3610 5007.0988 12932.0723 42.1009 -225403.7668 7886.4918 50.7643 0.0000 0.0000 -198968.8777 0.0000 -198968.8777 -198968.8777 0.0000 10396.7255 -1187.9802 942428.8637 10396.7255 -1187.9802 LINE MINIMIZER BRACKET: DX 0.00102669 0.000511278 DU -96.771 24.0073 DUDX -188023 -382.3 93863.4 PRESSURE: 842 10567.5 80.9118 41.3502 79.1077 10987.3 101.571 12.6069 94.0261 9636.18 GPRESSURE: 842 -1080.37 0.762996 26.1084 -7.96097 -1070.78 120.595 37.1058 105.388 -1413.87 ENERGY: 842 518.5260 5007.8646 12931.9567 42.0924 -225408.2587 7888.4109 50.7686 0.0000 0.0000 -198968.6396 0.0000 -198968.6396 -198968.6396 0.0000 10396.9871 -1188.3362 942428.8637 10396.9871 -1188.3362 LINE MINIMIZER BRACKET: DX 0.00102669 5.11278e-05 DU -96.771 0.238122 DUDX -188023 -382.3 9010.06 PRESSURE: 843 10568.2 80.5927 40.809 78.8067 10985.5 101.534 12.0644 93.9764 9636.58 GPRESSURE: 843 -1079.1 0.469872 25.5863 -8.3034 -1071.94 120.693 36.64 105.474 -1412.98 ENERGY: 843 516.5657 5007.1717 12932.0606 42.1000 -225404.1701 7886.6839 50.7648 0.0000 0.0000 -198968.8234 0.0000 -198968.8234 -198968.8234 0.0000 10396.7583 -1188.0090 942428.8637 10396.7583 -1188.0090 LINE MINIMIZER BRACKET: DX 0.00102669 5.11278e-06 DU -96.771 0.0542538 DUDX -188023 -382.3 556.355 PRESSURE: 844 10568.2 80.5614 40.7534 78.7764 10985.4 101.526 12.0091 93.967 9636.61 GPRESSURE: 844 -1078.98 0.442484 25.5303 -8.33834 -1072.06 120.699 36.5902 105.476 -1412.9 ENERGY: 844 516.3813 5007.1061 12932.0711 42.1008 -225403.7663 7886.5063 50.7644 0.0000 0.0000 -198968.8362 0.0000 -198968.8362 -198968.8362 0.0000 10396.7321 -1187.9798 942428.8637 10396.7321 -1187.9798 LINE MINIMIZER BRACKET: DX 0.00102669 5.11278e-07 DU -96.771 0.0414757 DUDX -188023 -382.3 -288.374 PRESSURE: 845 10568.2 80.5529 40.7453 78.7686 10985.4 101.522 12.0015 93.9641 9636.61 GPRESSURE: 845 -1078.98 0.435274 25.5244 -8.34645 -1072.07 120.697 36.5827 105.474 -1412.89 ENERGY: 845 516.3610 5007.0989 12932.0723 42.1009 -225403.7696 7886.4919 50.7643 0.0000 0.0000 -198968.8804 0.0000 -198968.8804 -198968.8804 0.0000 10396.7264 -1187.9794 942428.8637 10396.7264 -1187.9794 LINE MINIMIZER REDUCING GRADIENT FROM 169123 TO 169.123 PRESSURE: 846 10603.7 85.1628 38.0687 82.8397 10970 106.931 9.21064 99.6869 9658.52 GPRESSURE: 846 -1061.65 1.52801 16.6843 -4.29349 -1105.18 121.249 19.5085 107.543 -1398.18 ENERGY: 846 562.8476 5014.3944 12927.9644 42.0400 -225572.4394 7935.6667 50.8680 0.0000 0.0000 -199038.6584 0.0000 -199038.6584 -199038.6584 0.0000 10410.7263 -1188.3366 942428.8637 10410.7263 -1188.3366 PRESSURE: 847 10637.7 87.6373 37.6145 84.7748 10949.3 114.584 8.6425 107.658 9673.67 GPRESSURE: 847 -1043.01 0.58557 9.70549 -2.02506 -1140.47 122.669 4.43141 111.266 -1384.82 ENERGY: 847 833.1815 5099.9502 12926.5484 43.5905 -225673.8097 8035.0380 51.0645 0.0000 0.0000 -198684.4365 0.0000 -198684.4365 -198684.4365 0.0000 10420.2280 -1189.4333 942428.8637 10420.2280 -1189.4333 LINE MINIMIZER BRACKET: DX 0.00165609 0.00165609 DU -69.778 354.222 DUDX -169123 85341.6 342932 PRESSURE: 848 10592 83.8639 38.7004 81.7209 10975.8 104.887 9.8807 97.5374 9652.01 GPRESSURE: 848 -1067.51 1.41891 19.4355 -5.46171 -1093.78 121.009 24.9869 106.705 -1402.87 ENERGY: 848 522.3402 5003.2245 12929.0393 41.8788 -225523.3845 7913.8222 50.8230 0.0000 0.0000 -199062.2565 0.0000 -199062.2565 -199062.2565 0.0000 10406.6043 -1188.0558 942428.8637 10406.6043 -1188.0558 LINE MINIMIZER BRACKET: DX 0.00110174 0.000554353 DU -93.3761 23.5982 DUDX -169123 -294.521 85341.6 PRESSURE: 849 10593.2 83.9975 38.6245 81.8368 10975.2 105.081 9.80181 97.7419 9652.69 GPRESSURE: 849 -1066.93 1.43556 19.1515 -5.34373 -1094.9 121.031 24.4266 106.782 -1402.4 ENERGY: 849 525.2604 5003.9433 12928.9182 41.8867 -225528.6436 7915.7643 50.8270 0.0000 0.0000 -199062.0437 0.0000 -199062.0437 -199062.0437 0.0000 10407.0406 -1188.0787 942428.8637 10407.0406 -1188.0787 LINE MINIMIZER BRACKET: DX 0.00110174 5.54353e-05 DU -93.3761 0.212853 DUDX -169123 -294.521 8241.73 PRESSURE: 850 10592.1 83.8725 38.6935 81.7281 10975.7 104.904 9.8724 97.5557 9652.08 GPRESSURE: 850 -1067.45 1.41762 19.4081 -5.45566 -1093.89 121.009 24.9277 106.712 -1402.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 522.6209 5003.2924 12929.0271 41.8795 -225523.9222 7914.0189 50.8234 0.0000 0.0000 -199062.2601 0.0000 -199062.2601 -199062.2601 0.0000 10406.6503 -1188.0563 942428.8637 10406.6503 -1188.0563 LINE MINIMIZER BRACKET: DX 5.54353e-06 4.98918e-05 DU -0.00353276 0.216386 DUDX -294.521 558.562 8241.73 PRESSURE: 851 10592.1 83.8684 38.7018 81.7235 10975.7 104.897 9.88097 97.5483 9652.07 GPRESSURE: 851 -1067.46 1.41536 19.4223 -5.45978 -1093.86 121.006 24.9494 106.706 -1402.83 ENERGY: 851 522.5551 5003.2765 12929.0299 41.8793 -225523.7891 7913.9765 50.8233 0.0000 0.0000 -199062.2485 0.0000 -199062.2485 -199062.2485 0.0000 10406.6431 -1188.0524 942428.8637 10406.6431 -1188.0524 LINE MINIMIZER BRACKET: DX 1.29466e-06 4.98918e-05 DU -0.0116004 0.216386 DUDX 359.031 558.562 8241.73 PRESSURE: 852 10592.1 83.8721 38.6937 81.7281 10975.7 104.904 9.87245 97.5556 9652.08 GPRESSURE: 852 -1067.45 1.41731 19.4083 -5.45567 -1093.89 121.009 24.9277 106.711 -1402.83 ENERGY: 852 522.6209 5003.2924 12929.0271 41.8795 -225523.9217 7914.0189 50.8234 0.0000 0.0000 -199062.2595 0.0000 -199062.2595 -199062.2595 0.0000 10406.6495 -1188.0570 942428.8637 10406.6495 -1188.0570 LINE MINIMIZER REDUCING GRADIENT FROM 157123 TO 157.123 PRESSURE: 853 10609.6 84.565 35.2271 81.9329 11007 103.539 6.22394 96.4212 9658.98 GPRESSURE: 853 -1052.9 -6.64706 12.8415 -11.3771 -1077.32 115.242 20.3581 107.387 -1408.26 ENERGY: 853 543.1264 5007.1081 12924.3214 42.1799 -225672.6395 7948.8006 50.9283 0.0000 0.0000 -199156.1749 0.0000 -199156.1749 -199156.1749 0.0000 10425.1991 -1179.4944 942428.8637 10425.1991 -1179.4944 PRESSURE: 854 10626.8 84.7934 33.3629 81.673 11036.2 103.868 4.17748 96.9798 9663.17 GPRESSURE: 854 -1035.1 -15.3358 6.92971 -17.5838 -1059.57 109.948 16.3614 108.959 -1410.95 ENERGY: 854 737.6058 5071.2648 12922.0070 43.3911 -225755.6127 8031.9118 51.1002 0.0000 0.0000 -198898.3320 0.0000 -198898.3320 -198898.3320 0.0000 10442.0475 -1168.5397 942428.8637 10442.0475 -1168.5397 LINE MINIMIZER BRACKET: DX 0.0017069 0.0017069 DU -93.9154 257.843 DUDX -157123 47507.4 254957 PRESSURE: 855 10605.6 84.4401 35.8736 81.9209 11000 103.734 6.91209 96.5632 9657.67 GPRESSURE: 855 -1056.5 -4.70776 14.2964 -9.99353 -1081.2 116.582 21.3566 107.164 -1407.2 ENERGY: 855 522.8807 5000.8381 12925.2001 42.0297 -225643.9782 7936.5770 50.8980 0.0000 0.0000 -199165.5546 0.0000 -199165.5546 -199165.5546 0.0000 10421.1004 -1181.6326 942428.8637 10421.1004 -1181.6326 LINE MINIMIZER BRACKET: DX 0.00131145 0.000395453 DU -103.295 9.37968 DUDX -157123 -234.143 47507.4 PRESSURE: 856 10606 84.4573 35.8098 81.9267 11000.7 103.711 6.84572 96.5456 9657.81 GPRESSURE: 856 -1056.15 -4.89577 14.1554 -10.1295 -1080.81 116.449 21.2616 107.183 -1407.31 ENERGY: 856 524.4841 5001.3171 12925.1065 42.0426 -225646.9863 7937.6848 50.9009 0.0000 0.0000 -199165.4504 0.0000 -199165.4504 -199165.4504 0.0000 10421.5172 -1181.4210 942428.8637 10421.5172 -1181.4210 LINE MINIMIZER BRACKET: DX 0.00131145 3.95453e-05 DU -103.295 0.104228 DUDX -157123 -234.143 4524.46 PRESSURE: 857 10605.7 84.4432 35.8752 81.9219 11000.1 103.73 6.91447 96.5591 9657.69 GPRESSURE: 857 -1056.47 -4.72608 14.2903 -10.0062 -1081.15 116.567 21.3563 107.162 -1407.21 ENERGY: 857 523.0369 5000.8845 12925.1907 42.0310 -225644.2935 7936.6956 50.8983 0.0000 0.0000 -199165.5565 0.0000 -199165.5565 -199165.5565 0.0000 10421.1431 -1181.6102 942428.8637 10421.1431 -1181.6102 LINE MINIMIZER BRACKET: DX 3.95453e-06 3.55907e-05 DU -0.00192903 0.106157 DUDX -234.143 241.404 4524.46 PRESSURE: 858 10605.6 84.4413 35.8744 81.9201 11000.1 103.729 6.91298 96.558 9657.68 GPRESSURE: 858 -1056.48 -4.72372 14.2916 -10.007 -1081.15 116.568 21.3553 107.161 -1407.21 ENERGY: 858 523.0110 5000.8768 12925.1922 42.0308 -225644.2351 7936.6775 50.8982 0.0000 0.0000 -199165.5485 0.0000 -199165.5485 -199165.5485 0.0000 10421.1379 -1181.6124 942428.8637 10421.1379 -1181.6124 LINE MINIMIZER BRACKET: DX 6.54573e-07 3.55907e-05 DU -0.00796818 0.106157 DUDX 162.725 241.404 4524.46 PRESSURE: 859 10605.7 84.4433 35.8753 81.9219 11000.1 103.73 6.91447 96.5591 9657.69 GPRESSURE: 859 -1056.47 -4.72598 14.2904 -10.0062 -1081.15 116.567 21.3563 107.162 -1407.21 ENERGY: 859 523.0369 5000.8845 12925.1907 42.0310 -225644.2941 7936.6956 50.8983 0.0000 0.0000 -199165.5572 0.0000 -199165.5572 -199165.5572 0.0000 10421.1427 -1181.6106 942428.8637 10421.1427 -1181.6106 LINE MINIMIZER REDUCING GRADIENT FROM 171620 TO 171.62 PRESSURE: 860 10632.2 84.4605 54.8701 81.5123 10997.8 127.366 25.5683 120.264 9659.25 GPRESSURE: 860 -1024.41 0.292556 46.2807 -6.98359 -1077.77 142.459 47.3006 136.119 -1414.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 549.8541 5002.2836 12921.3570 41.6155 -225799.4612 7980.2205 51.0021 0.0000 0.0000 -199253.1284 0.0000 -199253.1284 -199253.1284 0.0000 10429.7429 -1172.3067 942428.8637 10429.7429 -1172.3067 PRESSURE: 861 10659.5 82.8778 75.0884 79.5034 10992.8 151.832 45.4469 144.802 9658.23 GPRESSURE: 861 -987.739 1.57464 77.3529 -6.28729 -1072.45 167.379 72.7281 166.569 -1422.22 ENERGY: 861 758.2582 5054.5005 12919.6245 42.2825 -225890.8228 8071.0218 51.1801 0.0000 0.0000 -198993.9551 0.0000 -198993.9551 -198993.9551 0.0000 10436.8220 -1160.8048 942428.8637 10436.8220 -1160.8048 LINE MINIMIZER BRACKET: DX 0.00151137 0.00151137 DU -87.5713 259.173 DUDX -171620 56293.1 287570 PRESSURE: 862 10625.6 84.6072 50.0712 81.7647 10998.6 121.479 20.8548 114.362 9659.15 GPRESSURE: 862 -1032.65 -0.241699 38.7004 -7.31909 -1078.65 136.39 41.1189 128.691 -1412.36 ENERGY: 862 526.3801 4997.2216 12922.1075 41.6170 -225767.0904 7965.2534 50.9696 0.0000 0.0000 -199263.5413 0.0000 -199263.5413 -199263.5413 0.0000 10427.8126 -1174.5526 942428.8637 10427.8126 -1174.5526 LINE MINIMIZER BRACKET: DX 0.00113898 0.000372391 DU -97.9841 10.4129 DUDX -171620 -244.822 56293.1 PRESSURE: 863 10626.3 84.5959 50.5487 81.7427 10998.6 122.07 21.323 114.954 9659.17 GPRESSURE: 863 -1031.83 -0.185745 39.4592 -7.28634 -1078.56 137 41.7365 129.436 -1412.6 ENERGY: 863 528.2310 4997.5882 12922.0267 41.6139 -225770.4345 7966.6281 50.9726 0.0000 0.0000 -199263.3740 0.0000 -199263.3740 -199263.3740 0.0000 10428.0162 -1174.3300 942428.8637 10428.0162 -1174.3300 LINE MINIMIZER BRACKET: DX 0.00113898 3.72391e-05 DU -97.9841 0.167328 DUDX -171620 -244.822 5391.34 PRESSURE: 864 10625.7 84.6031 50.1157 81.7591 10998.6 121.541 20.8969 114.423 9659.15 GPRESSURE: 864 -1032.57 -0.239867 38.7738 -7.32167 -1078.65 136.453 41.1762 128.768 -1412.4 ENERGY: 864 526.5602 4997.2569 12922.0993 41.6166 -225767.4731 7965.3867 50.9699 0.0000 0.0000 -199263.5834 0.0000 -199263.5834 -199263.5834 0.0000 10427.8261 -1174.5373 942428.8637 10427.8261 -1174.5373 LINE MINIMIZER BRACKET: DX 3.72391e-06 3.35152e-05 DU -0.042094 0.209422 DUDX -244.822 318.447 5391.34 PRESSURE: 865 10625.7 84.6102 50.1111 81.7663 10998.6 121.535 20.8933 114.418 9659.14 GPRESSURE: 865 -1032.58 -0.232932 38.765 -7.31301 -1078.64 136.447 41.1707 128.762 -1412.4 ENERGY: 865 526.5422 4997.2533 12922.1001 41.6167 -225767.4422 7965.3696 50.9699 0.0000 0.0000 -199263.5904 0.0000 -199263.5904 -199263.5904 0.0000 10427.8227 -1174.5404 942428.8637 10427.8227 -1174.5404 LINE MINIMIZER BRACKET: DX 3.35152e-06 3.72391e-07 DU -0.0490933 0.00699928 DUDX -244.822 262.198 318.447 PRESSURE: 866 10625.7 84.6098 50.1084 81.7664 10998.6 121.532 20.8902 114.413 9659.14 GPRESSURE: 866 -1032.59 -0.234342 38.7591 -7.31301 -1078.64 136.443 41.168 128.757 -1412.39 ENERGY: 866 526.5259 4997.2501 12922.1009 41.6167 -225767.3899 7965.3553 50.9698 0.0000 0.0000 -199263.5712 0.0000 -199263.5712 -199263.5712 0.0000 10427.8223 -1174.5415 942428.8637 10427.8223 -1174.5415 LINE MINIMIZER BRACKET: DX 3.35152e-07 3.72391e-07 DU -0.0192557 0.00699928 DUDX 211.147 262.198 318.447 PRESSURE: 867 10625.7 84.6103 50.111 81.7663 10998.6 121.535 20.8933 114.417 9659.14 GPRESSURE: 867 -1032.58 -0.232863 38.7649 -7.3131 -1078.64 136.447 41.1707 128.762 -1412.4 ENERGY: 867 526.5422 4997.2533 12922.1001 41.6167 -225767.4424 7965.3697 50.9699 0.0000 0.0000 -199263.5906 0.0000 -199263.5906 -199263.5906 0.0000 10427.8221 -1174.5410 942428.8637 10427.8221 -1174.5410 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 188452 TO 188.452 PRESSURE: 868 10576.7 93.1209 29.9425 90.2812 11010.6 96.1155 0.621366 88.94 9654.97 GPRESSURE: 868 -1088.77 10.0577 15.1211 2.52748 -1071.81 108.035 13.0058 98.0223 -1413.77 ENERGY: 868 563.1664 4988.9648 12921.5813 41.7036 -225786.9608 7946.7630 50.9660 0.0000 0.0000 -199273.8158 0.0000 -199273.8158 -199273.8158 0.0000 10414.0956 -1191.4521 942428.8637 10414.0956 -1191.4521 PRESSURE: 869 10515.9 97.5336 11.0334 94.6993 11000.4 72.879 -18.3901 65.6504 9637.78 GPRESSURE: 869 -1159.59 16.1225 -7.89157 8.12107 -1089.41 81.3058 -14.4577 69.046 -1428.92 ENERGY: 869 887.4928 5028.8982 12921.6860 42.2592 -225805.1506 7931.2008 51.0113 0.0000 0.0000 -198942.6023 0.0000 -198942.6023 -198942.6023 0.0000 10384.6675 -1225.9749 942428.8637 10384.6675 -1225.9749 LINE MINIMIZER BRACKET: DX 0.000961392 0.000961392 DU -10.2252 331.213 DUDX -188452 166981 521805 PRESSURE: 870 10601.2 89.6223 39.2609 86.7814 11007.8 107.789 9.98847 100.641 9658.55 GPRESSURE: 870 -1060.55 5.73893 26.1526 -1.57934 -1071.97 121.18 26.1515 112.256 -1411.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 510.1504 4986.7995 12921.7476 41.6094 -225777.9063 7955.1171 50.9617 0.0000 0.0000 -199311.5206 0.0000 -199311.5206 -199311.5206 0.0000 10422.5025 -1181.3101 942428.8637 10422.5025 -1181.3101 LINE MINIMIZER BRACKET: DX 0.00050948 0.000451911 DU -47.9301 37.7048 DUDX -188452 -30.8558 166981 LINE MINIMIZER REDUCING GRADIENT FROM 102838 TO 102.838 PRESSURE: 871 10569.3 72.2196 33.1657 69.4278 10928 108.675 3.51406 101.272 9626.72 GPRESSURE: 871 -1122.62 -4.57267 19.9482 -13.3769 -1172.04 118.767 8.05655 104.354 -1448.56 ENERGY: 871 580.5603 5010.2798 12921.3721 41.9339 -225899.1216 7899.1755 50.9165 0.0000 0.0000 -199394.8835 0.0000 -199394.8835 -199394.8835 0.0000 10374.6829 -1247.7381 942428.8637 10374.6829 -1247.7381 PRESSURE: 872 10530.7 53.2446 30.7366 50.5021 10837.2 112.598 0.705862 104.941 9582.46 GPRESSURE: 872 -1200.77 -16.8757 13.7632 -27.2614 -1292.88 117.547 -10.2941 98.0236 -1498.91 ENERGY: 872 865.2908 5158.5645 12924.5734 45.0966 -226001.1056 7862.8740 50.8982 0.0000 0.0000 -199093.8080 0.0000 -199093.8080 -199093.8080 0.0000 10316.7811 -1330.8520 942428.8637 10316.7811 -1330.8520 LINE MINIMIZER BRACKET: DX 0.00268395 0.00268395 DU -83.3628 301.075 DUDX -102838 40423.5 181839 PRESSURE: 873 10579 77.2979 34.5003 74.4918 10951.7 108.103 4.95568 100.774 9637 GPRESSURE: 873 -1103.36 -1.46356 21.7312 -9.84761 -1141.58 119.337 13.1873 106.473 -1436.72 ENERGY: 873 538.8146 4990.8726 12921.1033 41.5603 -225866.7639 7912.9778 50.9265 0.0000 0.0000 -199410.5088 0.0000 -199410.5088 -199410.5088 0.0000 10389.2238 -1227.2184 942428.8637 10389.2238 -1227.2184 LINE MINIMIZER BRACKET: DX 0.00192507 0.00075888 DU -98.9882 15.6253 DUDX -102838 -106.847 40423.5 PRESSURE: 874 10578 76.7921 34.355 73.9876 10949.4 108.15 4.79937 100.813 9636.03 GPRESSURE: 874 -1105.22 -1.77269 21.5584 -10.1972 -1144.54 119.276 12.6757 106.262 -1437.85 ENERGY: 874 542.2086 4992.3460 12921.1167 41.5876 -225870.0491 7911.5306 50.9254 0.0000 0.0000 -199410.3341 0.0000 -199410.3341 -199410.3341 0.0000 10387.8066 -1229.2051 942428.8637 10387.8066 -1229.2051 LINE MINIMIZER BRACKET: DX 0.00192507 7.5888e-05 DU -98.9882 0.174695 DUDX -102838 -106.847 3938.85 PRESSURE: 875 10578.9 77.2462 34.4864 74.4406 10951.5 108.11 4.94016 100.779 9636.91 GPRESSURE: 875 -1103.54 -1.49609 21.7139 -9.88454 -1141.87 119.332 13.1364 106.456 -1436.83 ENERGY: 875 539.1463 4991.0154 12921.1045 41.5630 -225867.0828 7912.8332 50.9264 0.0000 0.0000 -199410.4941 0.0000 -199410.4941 -199410.4941 0.0000 10389.0827 -1227.4158 942428.8637 10389.0827 -1227.4158 LINE MINIMIZER BRACKET: DX 0.00192507 7.5888e-06 DU -98.9882 0.0146907 DUDX -102838 -106.847 297.649 PRESSURE: 876 10579 77.2922 34.4975 74.4863 10951.7 108.104 4.95236 100.775 9636.99 GPRESSURE: 876 -1103.37 -1.46738 21.7273 -9.8516 -1141.61 119.335 13.1801 106.473 -1436.74 ENERGY: 876 538.8477 4990.8868 12921.1034 41.5606 -225866.8058 7912.9638 50.9265 0.0000 0.0000 -199410.5170 0.0000 -199410.5170 -199410.5170 0.0000 10389.2091 -1227.2392 942428.8637 10389.2091 -1227.2392 LINE MINIMIZER BRACKET: DX 7.5888e-07 6.82992e-06 DU -0.00820889 0.0228996 DUDX -106.847 -66.4699 297.649 LINE MINIMIZER REDUCING GRADIENT FROM 221944 TO 221.944 PRESSURE: 877 10540.8 80.9029 52.5986 78.2567 11008 114.482 22.6025 106.693 9636.97 GPRESSURE: 877 -1152.78 11.098 49.6703 2.27695 -1098.47 128.185 45.9906 120.514 -1460.44 ENERGY: 877 609.0389 5017.3750 12918.7245 42.8612 -225988.6758 7838.6814 50.8913 0.0000 0.0000 -199511.1033 0.0000 -199511.1033 -199511.1033 0.0000 10395.2585 -1237.2290 942428.8637 10395.2585 -1237.2290 PRESSURE: 878 10495.8 80.3057 73.6815 77.8207 11043.9 122.05 43.2347 113.803 9614.47 GPRESSURE: 878 -1215.82 18.2237 77.9834 9.12046 -1080.28 136.247 79.5793 134.181 -1506.29 ENERGY: 878 1127.3603 5161.8667 12918.7382 45.7553 -226072.8282 7800.8210 50.9561 0.0000 0.0000 -198967.3306 0.0000 -198967.3306 -198967.3306 0.0000 10384.7233 -1267.4636 942428.8637 10384.7233 -1267.4636 LINE MINIMIZER BRACKET: DX 0.00191059 0.00191059 DU -100.586 543.773 DUDX -221944 116238 452142 PRESSURE: 879 10554.7 80.1418 46.0308 77.4419 10990.9 112.158 16.1903 104.527 9639.48 GPRESSURE: 879 -1134.26 7.35589 40.0058 -1.31549 -1110.53 125.213 34.607 115.701 -1449.77 ENERGY: 879 534.1909 4994.9223 12919.2668 42.2265 -225950.9342 7860.0553 50.8922 0.0000 0.0000 -199549.3801 0.0000 -199549.3801 -199549.3801 0.0000 10395.0222 -1231.5199 942428.8637 10395.0222 -1231.5199 LINE MINIMIZER BRACKET: DX 0.00125309 0.000657501 DU -138.863 38.2768 DUDX -221944 -35.2112 116238 LINE MINIMIZER REDUCING GRADIENT FROM 285385 TO 285.385 PRESSURE: 880 10602.1 59.2605 39.513 56.7657 10939 117.272 9.21283 109.11 9620.24 GPRESSURE: 880 -1097.62 -16.4179 31.9004 -21.9961 -1167.72 133.171 29.5932 125.473 -1481.35 TIMING: 880 CPU: 3.73554, 0.00396328/step Wall: 3.73554, 0.00396328/step, 0.00123302 hours remaining, 249.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 574.5215 5006.3945 12916.0625 42.7572 -226095.3668 7815.1514 50.8336 0.0000 0.0000 -199689.6460 0.0000 -199689.6460 -199689.6460 0.0000 10387.1179 -1248.8945 942428.8637 10387.1179 -1248.8945 PRESSURE: 881 10646.5 35.4657 36.565 33.1766 10875.3 126.177 5.80597 117.485 9587.78 GPRESSURE: 881 -1071.15 -41.1268 24.2897 -45.1359 -1244.06 143.667 27.2523 136.358 -1523.36 ENERGY: 881 942.5164 5103.9438 12914.5496 43.9389 -226201.9507 7804.4360 50.8611 0.0000 0.0000 -199341.7049 0.0000 -199341.7049 -199341.7049 0.0000 10369.8561 -1279.5228 942428.8637 10369.8561 -1279.5228 LINE MINIMIZER BRACKET: DX 0.00134815 0.00134815 DU -140.266 347.941 DUDX -285385 77038.1 438170 PRESSURE: 882 10592.2 63.9528 40.5862 61.4142 10951 115.875 10.3848 107.828 9625.45 GPRESSURE: 882 -1104.41 -11.6053 33.6916 -17.4944 -1153.52 131.176 30.2938 123.414 -1473.9 ENERGY: 882 538.4367 4996.7380 12916.6036 42.5950 -226067.8095 7821.8094 50.8389 0.0000 0.0000 -199700.7880 0.0000 -199700.7880 -199700.7880 0.0000 10389.5751 -1243.9438 942428.8637 10389.5751 -1243.9438 LINE MINIMIZER BRACKET: DX 0.00106138 0.000286775 DU -151.408 11.142 DUDX -285385 -111.309 77038.1 LINE MINIMIZER REDUCING GRADIENT FROM 239654 TO 239.654 PRESSURE: 883 10528.3 77.1542 21.4384 74.8689 10932.7 95.5638 -9.29449 86.9679 9622.31 GPRESSURE: 883 -1166.62 -2.57778 10.3282 -5.60159 -1168.88 116.569 -2.00674 97.1567 -1477.28 ENERGY: 883 563.4388 4980.8465 12913.8653 41.7381 -226177.9859 7801.0708 50.7577 0.0000 0.0000 -199826.2688 0.0000 -199826.2688 -199826.2688 0.0000 10361.0980 -1270.9284 942428.8637 10361.0980 -1270.9284 PRESSURE: 884 10459.9 87.5248 3.08416 85.4924 10897.2 78.1388 -28.1775 68.9966 9613.26 GPRESSURE: 884 -1237.17 3.33731 -13.5388 3.17952 -1203.6 104.375 -34.4659 73.5024 -1486.11 ENERGY: 884 877.8599 5036.7402 12912.4591 42.0660 -226256.5744 7808.8487 50.7079 0.0000 0.0000 -199527.8927 0.0000 -199527.8927 -199527.8927 0.0000 10323.4512 -1308.9611 942428.8637 10323.4512 -1308.9611 LINE MINIMIZER BRACKET: DX 0.00140861 0.00140861 DU -125.481 298.376 DUDX -239654 61423.8 362093 PRESSURE: 885 10541.7 74.6857 25.2795 72.3481 10937.8 99.4688 -5.34428 90.9852 9623.44 GPRESSURE: 885 -1153.26 -4.17091 15.1427 -7.7722 -1164.17 119.348 4.59571 102.306 -1476.16 ENERGY: 885 534.8998 4978.1952 12914.3162 41.8154 -226157.9857 7802.9522 50.7717 0.0000 0.0000 -199835.0352 0.0000 -199835.0352 -199835.0352 0.0000 10367.6495 -1264.5277 942428.8637 10367.6495 -1264.5277 LINE MINIMIZER BRACKET: DX 0.00112117 0.00028744 DU -134.247 8.76639 DUDX -239654 -35.9864 61423.8 LINE MINIMIZER REDUCING GRADIENT FROM 225960 TO 225.96 PRESSURE: 886 10525.5 58.6577 37.5773 56.6298 10888.6 118.36 6.36939 109.307 9608.96 GPRESSURE: 886 -1169.54 -21.8676 29.7794 -21.2954 -1217.14 138.49 16.8776 117.653 -1495.84 ENERGY: 886 556.3639 4972.8825 12912.5763 41.5698 -226261.1190 7793.3403 50.7013 0.0000 0.0000 -199933.6850 0.0000 -199933.6850 -199933.6850 0.0000 10341.0126 -1294.1734 942428.8637 10341.0126 -1294.1734 PRESSURE: 887 10506.6 39.3187 53.259 37.5995 10824.3 139.559 21.4673 129.94 9582.96 GPRESSURE: 887 -1193.78 -43.5197 45.32 -38.7129 -1288.74 158.473 30.2913 134.081 -1526.92 ENERGY: 887 829.3817 5040.0110 12912.2091 42.9456 -226342.4697 7804.0132 50.6565 0.0000 0.0000 -199663.2526 0.0000 -199663.2526 -199663.2526 0.0000 10304.6191 -1336.4809 942428.8637 10304.6191 -1336.4809 LINE MINIMIZER BRACKET: DX 0.00125308 0.00125308 DU -98.6498 270.432 DUDX -225960 68671.8 362602 PRESSURE: 888 10529.5 62.6877 34.4166 60.5882 10901.4 113.745 3.34469 104.826 9613.36 GPRESSURE: 888 -1165.01 -17.3879 26.282 -17.7948 -1203.1 133.948 13.8934 113.994 -1490.25 ENERGY: 888 528.8084 4967.6997 12912.8593 41.4787 -226238.9765 7793.7655 50.7154 0.0000 0.0000 -199943.6494 0.0000 -199943.6494 -199943.6494 0.0000 10348.1008 -1286.1191 942428.8637 10348.1008 -1286.1191 LINE MINIMIZER BRACKET: DX 0.000961179 0.000291902 DU -108.614 9.96443 DUDX -225960 -30.9529 68671.8 LINE MINIMIZER REDUCING GRADIENT FROM 171435 TO 171.435 PRESSURE: 889 10529.2 86.0666 27.883 84.2862 10952.1 96.9871 -3.82143 87.4669 9595.46 GPRESSURE: 889 -1177.08 0.895075 16.3353 4.70527 -1168.65 107.81 14.181 94.6327 -1523.3 ENERGY: 889 556.7917 4974.7456 12910.5178 42.1626 -226322.0365 7780.4262 50.6501 0.0000 0.0000 -200006.7426 0.0000 -200006.7426 -200006.7426 0.0000 10358.9080 -1289.6756 942428.8637 10358.9080 -1289.6756 PRESSURE: 890 10520.7 108.308 23.197 106.847 10985.9 81.1331 -9.13968 71.0133 9565.62 GPRESSURE: 890 -1202.67 17.6409 7.25993 25.6642 -1154.09 82.0464 15.4332 75.771 -1568.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 869.9773 5066.2887 12909.9893 44.1451 -226385.2571 7786.7895 50.6512 0.0000 0.0000 -199657.4162 0.0000 -199657.4162 -199657.4162 0.0000 10357.4276 -1308.3196 942428.8637 10357.4276 -1308.3196 LINE MINIMIZER BRACKET: DX 0.00157203 0.00157203 DU -63.0932 349.326 DUDX -171435 91147.9 352818 PRESSURE: 891 10530.2 78.0751 29.9413 76.1835 10936.4 102.699 -1.54362 93.387 9603.03 GPRESSURE: 891 -1171.34 -5.27632 19.6926 -2.93472 -1178.36 116.84 13.9744 101.284 -1510.48 ENERGY: 891 514.7434 4962.6893 12911.1262 41.7846 -226295.3948 7782.8080 50.6652 0.0000 0.0000 -200031.5780 0.0000 -200031.5780 -200031.5780 0.0000 10356.5497 -1286.7278 942428.8637 10356.5497 -1286.7278 LINE MINIMIZER BRACKET: DX 0.00102631 0.000545719 DU -87.9286 24.8354 DUDX -171435 41.5234 91147.9 LINE MINIMIZER REDUCING GRADIENT FROM 141331 TO 141.331 PRESSURE: 892 10525.5 61.6499 32.81 60.0064 10867.1 114.708 0.647388 104.874 9603.91 GPRESSURE: 892 -1205.44 -29.4104 18.0935 -29.9687 -1273.76 122.67 12.8455 110.011 -1528.23 ENERGY: 892 575.4291 4979.0755 12908.0549 40.9148 -226422.6916 7783.2461 50.5797 0.0000 0.0000 -200085.3914 0.0000 -200085.3914 -200085.3914 0.0000 10332.1691 -1335.8123 942428.8637 10332.1691 -1335.8123 PRESSURE: 893 10514.2 40.7909 39.4512 39.3956 10783 130.841 6.61042 120.483 9587.89 GPRESSURE: 893 -1252.15 -58.4745 17.6373 -61.9451 -1389.52 131.169 13.2025 121.529 -1562.05 ENERGY: 893 933.3118 5086.7525 12906.7083 40.5571 -226527.1054 7805.8950 50.5673 0.0000 0.0000 -199703.3134 0.0000 -199703.3134 -199703.3134 0.0000 10295.0302 -1401.2405 942428.8637 10295.0302 -1401.2405 LINE MINIMIZER BRACKET: DX 0.00191624 0.00191624 DU -53.8134 382.078 DUDX -141331 85220.1 311980 PRESSURE: 894 10528 68.3171 31.2634 66.5806 10894.9 109.718 -0.64422 100.081 9605.56 GPRESSURE: 894 -1191.1 -19.7523 18.5851 -19.2107 -1235.46 120.175 13.1676 106.384 -1519.65 ENERGY: 894 517.9291 4962.0572 12909.0051 41.1789 -226377.4131 7780.4812 50.6032 0.0000 0.0000 -200116.1585 0.0000 -200116.1585 -200116.1585 0.0000 10342.8392 -1315.4007 942428.8637 10342.8392 -1315.4007 LINE MINIMIZER BRACKET: DX 0.0011956 0.000720646 DU -84.5805 30.7671 DUDX -141331 -166.172 85220.1 PRESSURE: 895 10527.8 67.6776 31.3934 65.95 10892.2 110.184 -0.540141 100.527 9605.5 GPRESSURE: 895 -1192.45 -20.6855 18.5296 -20.2536 -1239.16 120.401 13.1312 106.719 -1520.42 ENERGY: 895 521.7885 4963.1662 12908.8989 41.1491 -226382.1017 7780.6107 50.6004 0.0000 0.0000 -200115.8878 0.0000 -200115.8878 -200115.8878 0.0000 10341.8461 -1317.3426 942428.8637 10341.8461 -1317.3426 LINE MINIMIZER BRACKET: DX 0.0011956 7.20646e-05 DU -84.5805 0.270689 DUDX -141331 -166.172 8359.79 PRESSURE: 896 10528 68.2504 31.2777 66.514 10894.7 109.761 -0.632384 100.121 9605.54 GPRESSURE: 896 -1191.23 -19.8483 18.5796 -19.3179 -1235.84 120.193 13.1639 106.413 -1519.74 ENERGY: 896 518.2962 4962.1622 12908.9944 41.1759 -226377.9306 7780.4835 50.6030 0.0000 0.0000 -200116.2155 0.0000 -200116.2155 -200116.2155 0.0000 10342.7325 -1315.6019 942428.8637 10342.7325 -1315.6019 LINE MINIMIZER BRACKET: DX 7.20646e-06 6.48581e-05 DU -0.0570107 0.3277 DUDX -166.172 686.302 8359.79 PRESSURE: 897 10528 68.257 31.271 66.5209 10894.7 109.757 -0.638281 100.117 9605.55 GPRESSURE: 897 -1191.22 -19.8388 18.5749 -19.3078 -1235.8 120.19 13.1592 106.409 -1519.73 ENERGY: 897 518.2593 4962.1517 12908.9954 41.1762 -226377.8779 7780.4832 50.6030 0.0000 0.0000 -200116.2092 0.0000 -200116.2092 -200116.2092 0.0000 10342.7428 -1315.5823 942428.8637 10342.7428 -1315.5823 LINE MINIMIZER BRACKET: DX 7.20646e-07 6.48581e-05 DU -0.00635034 0.3277 DUDX 600.905 686.302 8359.79 PRESSURE: 898 10528 68.2505 31.2776 66.5139 10894.7 109.761 -0.632345 100.121 9605.54 GPRESSURE: 898 -1191.23 -19.8481 18.5796 -19.318 -1235.84 120.193 13.1639 106.412 -1519.74 ENERGY: 898 518.2962 4962.1622 12908.9944 41.1759 -226377.9302 7780.4835 50.6030 0.0000 0.0000 -200116.2151 0.0000 -200116.2151 -200116.2151 0.0000 10342.7325 -1315.6020 942428.8637 10342.7325 -1315.6020 LINE MINIMIZER REDUCING GRADIENT FROM 148971 TO 148.971 PRESSURE: 899 10544 83.7871 25.8485 82.249 10950.1 101.638 -6.70177 91.5479 9628.6 GPRESSURE: 899 -1181.72 -2.20516 18.7514 -8.05451 -1194.49 111.134 3.35018 97.3573 -1506.35 ENERGY: 899 556.5636 4960.8716 12906.2022 40.8500 -226479.0516 7773.8622 50.5432 0.0000 0.0000 -200190.1589 0.0000 -200190.1589 -200190.1589 0.0000 10374.2229 -1294.1874 942428.8637 10374.2229 -1294.1874 PRESSURE: 900 10558.1 97.2079 22.0279 95.8687 10990.5 95.154 -11.1634 84.614 9642.11 GPRESSURE: 900 -1177.24 13.1517 21.733 4.39106 -1170.42 105.3 -3.7756 89.8287 -1506.82 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0039495 s/step 0.0228559 days/ns 249.426 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 827.8270 5022.5387 12904.8338 41.5859 -226557.7207 7787.3945 50.5158 0.0000 0.0000 -199923.0251 0.0000 -199923.0251 -199923.0251 0.0000 10396.9239 -1284.8282 942428.8637 10396.9239 -1284.8282 LINE MINIMIZER BRACKET: DX 0.00164231 0.00164231 DU -73.9438 267.134 DUDX -148971 58757.7 266158 PRESSURE: 901 10539.7 79.6074 27.221 78.0136 10935.9 103.769 -5.14862 93.8051 9623.05 GPRESSURE: 901 -1182.84 -6.22828 20.6666 -6.77202 -1204.72 116.037 7.76431 100.426 -1513.38 ENERGY: 901 522.1116 4954.8038 12906.8488 40.8351 -226452.6449 7773.6869 50.5569 0.0000 0.0000 -200203.8019 0.0000 -200203.8019 -200203.8019 0.0000 10366.2067 -1300.3111 942428.8637 10366.2067 -1300.3111 LINE MINIMIZER BRACKET: DX 0.0011774 0.000464911 DU -87.5868 13.643 DUDX -148971 -50.7923 58757.7 LINE MINIMIZER REDUCING GRADIENT FROM 159003 TO 159.003 PRESSURE: 902 10546.9 62.3484 24.4834 60.9461 10884.3 101.343 -8.46557 90.9336 9630.68 GPRESSURE: 902 -1182.41 -23.7869 18.5675 -25.9678 -1259.64 115.29 8.61593 100.874 -1509.53 ENERGY: 902 541.2468 4960.3207 12904.9689 41.2718 -226561.3425 7774.7184 50.5219 0.0000 0.0000 -200288.2939 0.0000 -200288.2939 -200288.2939 0.0000 10353.9326 -1317.1931 942428.8637 10353.9326 -1317.1931 PRESSURE: 903 10551 41.7142 23.8302 40.5035 10819.5 100.808 -9.6975 89.9526 9634.16 GPRESSURE: 903 -1187.27 -45.0781 17.0072 -48.945 -1329.82 115.64 9.95441 102.597 -1508.49 ENERGY: 903 744.3856 5023.6204 12904.1516 42.6061 -226648.2676 7794.1301 50.5103 0.0000 0.0000 -200088.8636 0.0000 -200088.8636 -200088.8636 0.0000 10334.9159 -1341.8574 942428.8637 10334.9159 -1341.8574 LINE MINIMIZER BRACKET: DX 0.00142709 0.00142709 DU -84.492 199.43 DUDX -159003 40474.4 238823 PRESSURE: 904 10545.6 66.1318 24.8763 64.6901 10895.8 101.68 -7.95376 91.3622 9629.49 GPRESSURE: 904 -1182.06 -19.9202 18.9488 -21.7679 -1247.25 115.35 8.39002 100.686 -1510.08 ENERGY: 904 522.3317 4954.6060 12905.2649 41.1124 -226541.0055 7773.0162 50.5271 0.0000 0.0000 -200294.1471 0.0000 -200294.1471 -200294.1471 0.0000 10356.9768 -1313.1304 942428.8637 10356.9768 -1313.1304 LINE MINIMIZER BRACKET: DX 0.00113736 0.000289731 DU -90.3452 5.85316 DUDX -159003 8.03362 40474.4 LINE MINIMIZER REDUCING GRADIENT FROM 157440 TO 157.44 PRESSURE: 905 10522.6 78.1818 35.0976 76.9407 10913.3 111.117 1.67968 100.377 9620.22 GPRESSURE: 905 -1201.58 -11.8837 23.8802 -12.7225 -1221.94 124.831 24.4943 114.184 -1522.74 ENERGY: 905 537.7807 4956.9612 12902.6564 41.1212 -226619.7987 7777.8074 50.4990 0.0000 0.0000 -200352.9727 0.0000 -200352.9727 -200352.9727 0.0000 10352.0322 -1315.4233 942428.8637 10352.0322 -1315.4233 PRESSURE: 906 10497 89.3191 47.1398 88.2789 10917.1 122.467 13.1366 111.309 9602.91 GPRESSURE: 906 -1226.5 -5.21854 29.8877 -4.9619 -1212.05 135.577 41.6656 129.176 -1543.3 ENERGY: 906 753.7454 5006.9186 12900.8778 41.4288 -226680.7166 7797.0332 50.5041 0.0000 0.0000 -200130.2087 0.0000 -200130.2087 -200130.2087 0.0000 10339.0116 -1327.2838 942428.8637 10339.0116 -1327.2838 LINE MINIMIZER BRACKET: DX 0.00126919 0.00126919 DU -58.8257 222.764 DUDX -157440 64691 286146 PRESSURE: 907 10529.6 74.7653 31.9294 73.4654 10909.6 108.167 -1.31726 97.5513 9623.75 GPRESSURE: 907 -1195.33 -14.0779 22.3408 -15.2237 -1227.72 121.937 19.6914 110.1 -1518.24 ENERGY: 907 512.6091 4951.3001 12903.3300 41.0863 -226598.6838 7774.9221 50.5038 0.0000 0.0000 -200364.9324 0.0000 -200364.9324 -200364.9324 0.0000 10354.3091 -1313.7640 942428.8637 10354.3091 -1313.7640 LINE MINIMIZER BRACKET: DX 0.000899481 0.000369711 DU -70.7853 11.9597 DUDX -157440 26.398 64691 LINE MINIMIZER REDUCING GRADIENT FROM 110274 TO 110.274 PRESSURE: 908 10482.1 55.1693 30.0301 54.1366 10837.4 97.872 -4.00804 86.7574 9564.16 GPRESSURE: 908 -1242.53 -25.2681 21.5646 -34.4004 -1299.03 111.809 17.3176 98.6131 -1589.57 ENERGY: 908 558.7691 4958.4871 12899.4194 41.0326 -226708.1625 7781.7130 50.4835 0.0000 0.0000 -200418.2577 0.0000 -200418.2577 -200418.2577 0.0000 10294.5683 -1377.0433 942428.8637 10294.5683 -1377.0433 PRESSURE: 909 10431 31.2936 31.3313 30.5286 10751.5 90.4631 -3.49703 78.8472 9492.31 GPRESSURE: 909 -1299.25 -41.4962 21.663 -58.5687 -1388.58 102.867 15.9101 88.4124 -1672.17 ENERGY: 909 837.9384 5044.9383 12897.2747 41.9832 -226793.6698 7807.8252 50.5132 0.0000 0.0000 -200113.1967 0.0000 -200113.1967 -200113.1967 0.0000 10224.9229 -1453.3332 942428.8637 10224.9229 -1453.3332 LINE MINIMIZER BRACKET: DX 0.00210021 0.00210021 DU -53.3252 305.061 DUDX -110274 59716.1 230574 PRESSURE: 910 10499.2 62.5112 30.3269 61.3855 10864.3 101.157 -3.4332 90.216 9586.45 GPRESSURE: 910 -1224.89 -20.7926 21.7527 -27.1282 -1271.94 115.215 18.0651 102.47 -1563.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 516.2034 4946.8703 12900.5893 40.9420 -226672.4949 7777.1379 50.4849 0.0000 0.0000 -200440.2672 0.0000 -200440.2672 -200440.2672 0.0000 10316.6458 -1353.3600 942428.8637 10316.6458 -1353.3600 LINE MINIMIZER BRACKET: DX 0.00136339 0.00073682 DU -75.3347 22.0095 DUDX -110274 -113.737 59716.1 PRESSURE: 911 10497.5 61.8056 30.2808 60.689 10861.7 100.816 -3.50718 89.8581 9584.29 GPRESSURE: 911 -1226.6 -21.2071 21.7321 -27.8235 -1274.55 114.87 17.9874 102.079 -1565.81 ENERGY: 911 519.1708 4947.5885 12900.4625 40.9456 -226676.1721 7777.4903 50.4845 0.0000 0.0000 -200440.0299 0.0000 -200440.0299 -200440.0299 0.0000 10314.4949 -1355.6532 942428.8637 10314.4949 -1355.6532 LINE MINIMIZER BRACKET: DX 0.00136339 7.3682e-05 DU -75.3347 0.237279 DUDX -110274 -113.737 5858.04 PRESSURE: 912 10499 62.442 30.3284 61.3171 10864 101.124 -3.4337 90.1812 9586.24 GPRESSURE: 912 -1225.07 -20.8319 21.7583 -27.1957 -1272.21 115.18 18.0634 102.431 -1563.5 ENERGY: 912 516.4873 4946.9377 12900.5765 40.9423 -226672.8706 7777.1659 50.4849 0.0000 0.0000 -200440.2761 0.0000 -200440.2761 -200440.2761 0.0000 10316.4273 -1353.5922 942428.8637 10316.4273 -1353.5922 LINE MINIMIZER BRACKET: DX 7.3682e-06 6.63138e-05 DU -0.00889088 0.24617 DUDX -113.737 483.343 5858.04 PRESSURE: 913 10499.1 62.4542 30.3268 61.3286 10864.1 101.129 -3.43607 90.1867 9586.27 GPRESSURE: 913 -1225.03 -20.8242 21.7582 -27.1842 -1272.17 115.187 18.0616 102.436 -1563.46 ENERGY: 913 516.4465 4946.9280 12900.5783 40.9422 -226672.7805 7777.1691 50.4849 0.0000 0.0000 -200440.2315 0.0000 -200440.2315 -200440.2315 0.0000 10316.4662 -1353.5516 942428.8637 10316.4662 -1353.5516 LINE MINIMIZER BRACKET: DX 1.05366e-06 6.63138e-05 DU -0.0446104 0.24617 DUDX 398.084 483.343 5858.04 PRESSURE: 914 10499 62.4421 30.3284 61.3171 10864 101.123 -3.43375 90.1812 9586.24 GPRESSURE: 914 -1225.07 -20.8318 21.7583 -27.1957 -1272.21 115.18 18.0633 102.431 -1563.5 ENERGY: 914 516.4873 4946.9377 12900.5765 40.9423 -226672.8707 7777.1660 50.4849 0.0000 0.0000 -200440.2761 0.0000 -200440.2761 -200440.2761 0.0000 10316.4272 -1353.5923 942428.8637 10316.4272 -1353.5923 LINE MINIMIZER REDUCING GRADIENT FROM 120836 TO 120.836 PRESSURE: 915 10529.5 67.7757 23.3771 66.8811 10903.2 106.961 -10.9819 95.6202 9580.12 GPRESSURE: 915 -1206.96 -5.98866 14.4059 -17.8635 -1243.43 123.62 2.44366 101.737 -1575.38 ENERGY: 915 541.5402 4944.2894 12898.1811 40.9838 -226735.3763 7773.6216 50.4603 0.0000 0.0000 -200486.3000 0.0000 -200486.3000 -200486.3000 0.0000 10337.5898 -1341.9224 942428.8637 10337.5898 -1341.9224 PRESSURE: 916 10555.5 71.5752 15.6464 70.9108 10927 113.491 -19.3079 101.75 9568.08 GPRESSURE: 916 -1194.67 6.8882 5.89633 -10.474 -1230.67 131.966 -14.2396 101.072 -1593.06 ENERGY: 916 761.2101 4994.4725 12897.0544 42.1063 -226782.6830 7783.8787 50.4741 0.0000 0.0000 -200253.4869 0.0000 -200253.4869 -200253.4869 0.0000 10350.1712 -1339.4672 942428.8637 10350.1712 -1339.4672 LINE MINIMIZER BRACKET: DX 0.00153933 0.00153933 DU -46.0238 232.813 DUDX -120836 60821.8 241309 PRESSURE: 917 10519.8 66.1644 25.7991 65.1925 10891.8 104.932 -8.35931 93.7249 9582.83 GPRESSURE: 917 -1212.37 -10.7396 17.0124 -20.7729 -1251.28 120.808 7.81175 101.973 -1570.76 ENERGY: 917 511.3628 4939.3080 12898.8415 40.8455 -226716.0873 7773.2589 50.4643 0.0000 0.0000 -200502.0063 0.0000 -200502.0063 -200502.0063 0.0000 10331.4527 -1344.8028 942428.8637 10331.4527 -1344.8028 LINE MINIMIZER BRACKET: DX 0.00102332 0.000516008 DU -61.7301 15.7063 DUDX -120836 31.721 60821.8 LINE MINIMIZER REDUCING GRADIENT FROM 113991 TO 113.991 PRESSURE: 918 10509 42.1217 27.435 41.3566 10866.1 104.938 -7.29212 93.3243 9636.69 GPRESSURE: 918 -1251.1 -27.7258 14.1378 -42.6933 -1300.51 122.192 10.5792 96.7663 -1518.51 ENERGY: 918 544.8444 4950.0605 12896.2063 41.6300 -226806.7036 7769.2247 50.4337 0.0000 0.0000 -200554.3039 0.0000 -200554.3039 -200554.3039 0.0000 10337.2761 -1356.7052 942428.8637 10337.2761 -1356.7052 PRESSURE: 919 10496.3 15.9734 31.0048 15.4158 10827.4 106.383 -4.28947 94.3641 9682.75 GPRESSURE: 919 -1295.2 -47.1761 11.8302 -67.0721 -1365.06 124.234 13.9924 92.5081 -1473.34 ENERGY: 919 763.6102 5016.8653 12894.7981 42.9917 -226881.4914 7780.5767 50.4249 0.0000 0.0000 -200332.2243 0.0000 -200332.2243 -200332.2243 0.0000 10335.4625 -1377.8657 942428.8637 10335.4625 -1377.8657 LINE MINIMIZER BRACKET: DX 0.00166182 0.00166182 DU -52.2976 222.08 DUDX -113991 51025.6 216004 PRESSURE: 920 10512.6 49.7843 26.7293 48.9553 10875.4 104.773 -7.82169 93.2854 9620.88 GPRESSURE: 920 -1239.09 -21.9567 16.262 -36.1176 -1283.17 122.269 10.535 98.6054 -1534.33 TIMING: 920 CPU: 3.89456, 0.0039755/step Wall: 3.89456, 0.0039755/step, 0.00119265 hours remaining, 249.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 514.6227 4940.8096 12896.8903 41.3251 -226780.3748 7768.8323 50.4409 0.0000 0.0000 -200567.4539 0.0000 -200567.4539 -200567.4539 0.0000 10336.2931 -1352.1963 942428.8637 10336.2931 -1352.1963 LINE MINIMIZER BRACKET: DX 0.00114788 0.000513939 DU -65.4476 13.15 DUDX -113991 -35.3847 51025.6 LINE MINIMIZER REDUCING GRADIENT FROM 119171 TO 119.171 PRESSURE: 921 10563.8 65.6608 45.5178 64.9207 10925.1 99.8365 10.4811 87.9738 9622.42 GPRESSURE: 921 -1191.66 -0.922343 34.4311 -19.4152 -1243.2 120.375 40.8534 94.4789 -1547.16 ENERGY: 921 543.0423 4952.2687 12894.2220 41.5857 -226866.5060 7768.2668 50.3987 0.0000 0.0000 -200616.7218 0.0000 -200616.7218 -200616.7218 0.0000 10370.4519 -1327.3408 942428.8637 10370.4519 -1327.3408 PRESSURE: 922 10610.5 78.0305 64.5374 77.3775 10961 95.2229 29.0153 82.9845 9618.31 GPRESSURE: 922 -1150.99 16.4853 52.0578 -6.29229 -1218.5 117.892 70.713 90.0299 -1565.48 ENERGY: 922 773.0910 5019.0637 12892.7901 42.3755 -226935.1723 7785.2862 50.3907 0.0000 0.0000 -200372.1751 0.0000 -200372.1751 -200372.1751 0.0000 10396.6027 -1311.6573 942428.8637 10396.6027 -1311.6573 LINE MINIMIZER BRACKET: DX 0.00163939 0.00163939 DU -49.268 244.547 DUDX -119171 59249.3 239116 PRESSURE: 923 10547.3 60.7748 39.2515 60.0052 10910.2 101.436 4.37641 89.6978 9622.53 GPRESSURE: 923 -1206.63 -7.50715 28.4481 -24.5719 -1254.77 121.068 30.8309 95.8805 -1542.31 ENERGY: 923 511.5326 4942.1570 12894.9705 41.4450 -226839.8830 7766.5098 50.4089 0.0000 0.0000 -200632.8590 0.0000 -200632.8590 -200632.8590 0.0000 10360.0008 -1334.5714 942428.8637 10360.0008 -1334.5714 LINE MINIMIZER BRACKET: DX 0.00109555 0.000543845 DU -65.4051 16.1372 DUDX -119171 -130.742 59249.3 PRESSURE: 924 10549 61.2858 39.873 60.5181 10911.7 101.279 4.98171 89.5273 9622.55 GPRESSURE: 924 -1205.1 -6.82377 29.0462 -24.0348 -1253.54 121.006 31.8314 95.7448 -1542.76 ENERGY: 924 513.6896 4942.8899 12894.8895 41.4566 -226842.5991 7766.6052 50.4077 0.0000 0.0000 -200632.6606 0.0000 -200632.6606 -200632.6606 0.0000 10361.0889 -1333.7989 942428.8637 10361.0889 -1333.7989 LINE MINIMIZER BRACKET: DX 0.00109555 5.43845e-05 DU -65.4051 0.19841 DUDX -119171 -130.742 5797.78 PRESSURE: 925 10547.5 60.8238 39.3144 60.054 10910.3 101.425 4.43712 89.6851 9622.54 GPRESSURE: 925 -1206.48 -7.43938 28.51 -24.5214 -1254.64 121.068 30.9294 95.8697 -1542.35 ENERGY: 925 511.7384 4942.2275 12894.9624 41.4462 -226840.1113 7766.5233 50.4088 0.0000 0.0000 -200632.8047 0.0000 -200632.8047 -200632.8047 0.0000 10360.1168 -1334.4872 942428.8637 10360.1168 -1334.4872 LINE MINIMIZER BRACKET: DX 0.00109555 5.43845e-06 DU -65.4051 0.0543383 DUDX -119171 -130.742 461.99 PRESSURE: 926 10547.3 60.7781 39.2589 60.0085 10910.2 101.433 4.38345 89.6953 9622.53 GPRESSURE: 926 -1206.61 -7.50172 28.4551 -24.5687 -1254.76 121.067 30.8411 95.8772 -1542.31 ENERGY: 926 511.5531 4942.1641 12894.9697 41.4451 -226839.8901 7766.5118 50.4089 0.0000 0.0000 -200632.8374 0.0000 -200632.8374 -200632.8374 0.0000 10360.0153 -1334.5603 942428.8637 10360.0153 -1334.5603 LINE MINIMIZER BRACKET: DX 0.00109555 5.43845e-07 DU -65.4051 0.0215889 DUDX -119171 -130.742 -71.3819 PRESSURE: 927 10547.3 60.7749 39.2514 60.0052 10910.2 101.436 4.37636 89.698 9622.53 GPRESSURE: 927 -1206.63 -7.50709 28.448 -24.572 -1254.77 121.068 30.8308 95.8807 -1542.31 ENERGY: 927 511.5326 4942.1571 12894.9705 41.4450 -226839.8832 7766.5098 50.4089 0.0000 0.0000 -200632.8592 0.0000 -200632.8592 -200632.8592 0.0000 10360.0014 -1334.5709 942428.8637 10360.0014 -1334.5709 LINE MINIMIZER REDUCING GRADIENT FROM 103950 TO 103.95 PRESSURE: 928 10501.7 39.6364 38.5822 38.9016 10854.1 96.4921 3.22242 84.3908 9591.53 GPRESSURE: 928 -1258.21 -26.4696 26.1433 -47.91 -1311.59 120.275 25.776 93.1102 -1582.37 ENERGY: 928 548.8012 4953.4400 12892.2979 41.0461 -226932.1361 7766.2500 50.3534 0.0000 0.0000 -200679.9475 0.0000 -200679.9475 -200679.9475 0.0000 10315.7788 -1384.0595 942428.8637 10315.7788 -1384.0595 PRESSURE: 929 10454.7 16.8207 39.1251 16.121 10785.8 94.5191 3.28105 82.0544 9550.32 GPRESSURE: 929 -1314.86 -47.75 23.5748 -73.5774 -1383.21 121.073 20.3733 92.2551 -1632.25 ENERGY: 929 786.3239 5023.6240 12891.0307 41.8912 -227005.8270 7783.9474 50.3532 0.0000 0.0000 -200428.6567 0.0000 -200428.6567 -200428.6567 0.0000 10263.6156 -1443.4426 942428.8637 10263.6156 -1443.4426 LINE MINIMIZER BRACKET: DX 0.00188567 0.00188567 DU -47.0883 251.291 DUDX -103950 54033.9 212421 PRESSURE: 930 10517.5 47.0471 38.6711 46.3001 10874.6 97.8401 3.47691 85.8628 9603.28 GPRESSURE: 930 -1239.99 -19.7202 26.9636 -39.6665 -1290.48 120.356 27.5523 93.8232 -1567.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 513.5117 4942.9795 12893.0537 41.0401 -226902.6975 7764.3337 50.3661 0.0000 0.0000 -200697.4127 0.0000 -200697.4127 -200697.4127 0.0000 10331.7957 -1366.0142 942428.8637 10331.7957 -1366.0142 LINE MINIMIZER BRACKET: DX 0.00124084 0.000644828 DU -64.5535 17.4652 DUDX -103950 -77.1674 54033.9 LINE MINIMIZER REDUCING GRADIENT FROM 121901 TO 121.901 PRESSURE: 931 10503.5 55.5871 23.7788 54.9146 10896.9 107.327 -12.0282 94.9553 9604.8 GPRESSURE: 931 -1249.92 -13.6703 8.74824 -37.4162 -1262.2 129.543 0.0989161 103.809 -1560.32 ENERGY: 931 550.0641 4941.3240 12889.9586 41.1959 -226976.6690 7766.1488 50.3254 0.0000 0.0000 -200737.6522 0.0000 -200737.6522 -200737.6522 0.0000 10335.0579 -1357.4829 942428.8637 10335.0579 -1357.4829 PRESSURE: 932 10485.8 61.4448 9.98249 60.8466 10904.6 117.572 -26.438 104.803 9598.26 GPRESSURE: 932 -1266.05 -10.4514 -9.09834 -38.083 -1250.36 138.69 -27.032 113.918 -1560.48 ENERGY: 932 797.9034 5001.2387 12888.1726 42.4453 -227031.3767 7786.3253 50.3334 0.0000 0.0000 -200464.9579 0.0000 -200464.9579 -200464.9579 0.0000 10329.5556 -1358.9627 942428.8637 10329.5556 -1358.9627 LINE MINIMIZER BRACKET: DX 0.00162033 0.00162033 DU -40.2395 272.694 DUDX -121901 71863.8 264232 PRESSURE: 933 10509.1 52.7341 29.1869 52.0336 10890.3 103.716 -6.39248 91.4891 9605.18 GPRESSURE: 933 -1245.48 -15.5679 15.4799 -37.8932 -1270.78 126.137 10.2798 100.077 -1562.15 ENERGY: 933 511.5902 4934.8310 12890.9567 41.0072 -226951.4086 7763.3408 50.3349 0.0000 0.0000 -200759.3477 0.0000 -200759.3477 -200759.3477 0.0000 10334.8752 -1359.4693 942428.8637 10334.8752 -1359.4693 LINE MINIMIZER BRACKET: DX 0.00101823 0.000602096 DU -61.935 21.6954 DUDX -121901 -18.2112 71863.8 LINE MINIMIZER REDUCING GRADIENT FROM 100681 TO 100.681 PRESSURE: 934 10463.5 44.0567 41.323 43.4285 10818.6 102.657 5.02546 90.0618 9578.51 GPRESSURE: 934 -1292.99 -21.0071 32.0728 -46.888 -1353.9 123.195 28.1155 98.2458 -1599.45 ENERGY: 934 546.0652 4946.8589 12888.2096 41.4005 -227052.3101 7771.1740 50.2843 0.0000 0.0000 -200808.3177 0.0000 -200808.3177 -200808.3177 0.0000 10286.8832 -1415.4459 942428.8637 10286.8832 -1415.4459 PRESSURE: 935 10415.2 31.8132 55.8094 31.2585 10733.9 103.773 18.7939 90.8086 9542.42 GPRESSURE: 935 -1347.54 -30.2229 49.266 -59.8538 -1453.19 120.986 46.577 97.3322 -1645.02 ENERGY: 935 785.4980 5023.9507 12887.0019 42.5174 -227132.2657 7798.1517 50.2680 0.0000 0.0000 -200544.8779 0.0000 -200544.8779 -200544.8779 0.0000 10230.5067 -1481.9174 942428.8637 10230.5067 -1481.9174 LINE MINIMIZER BRACKET: DX 0.00203287 0.00203287 DU -48.97 263.44 DUDX -100681 52564.8 206501 PRESSURE: 936 10479.5 47.4188 36.9008 46.7663 10844.7 102.777 0.849307 90.3083 9588.74 GPRESSURE: 936 -1275.87 -18.7376 26.3216 -43.3687 -1323.57 124.124 21.9333 98.7717 -1585.7 ENERGY: 936 511.1390 4935.4434 12888.9779 41.1864 -227020.0167 7766.3616 50.2977 0.0000 0.0000 -200826.6106 0.0000 -200826.6106 -200826.6106 0.0000 10304.2974 -1395.0459 942428.8637 10304.2974 -1395.0459 LINE MINIMIZER BRACKET: DX 0.00133586 0.000697012 DU -67.2629 18.2929 DUDX -100681 -98.0517 52564.8 LINE MINIMIZER REDUCING GRADIENT FROM 120166 TO 120.166 PRESSURE: 937 10525 65.1972 59.8348 64.6207 10899.6 105.767 23.1393 93.0027 9593.45 GPRESSURE: 937 -1231.04 -3.18129 48.5468 -23.4948 -1277.02 122.548 49.4423 97.734 -1590.37 ENERGY: 937 535.8739 4942.4998 12886.0973 40.7275 -227089.4288 7764.8612 50.2498 0.0000 0.0000 -200869.1195 0.0000 -200869.1195 -200869.1195 0.0000 10339.3348 -1366.1421 942428.8637 10339.3348 -1366.1421 PRESSURE: 938 10567.7 80.8655 83.3925 80.3661 10940.2 109.78 46.0523 96.721 9591.78 GPRESSURE: 938 -1190.14 9.93366 70.6826 -6.09691 -1245.81 121.253 76.8111 97.1135 -1601.1 ENERGY: 938 737.5645 4996.3668 12884.3274 40.8384 -227144.9090 7776.4084 50.2346 0.0000 0.0000 -200659.1689 0.0000 -200659.1689 -200659.1689 0.0000 10366.5319 -1345.6812 942428.8637 10366.5319 -1345.6812 LINE MINIMIZER BRACKET: DX 0.00140271 0.00140271 DU -42.5089 209.951 DUDX -120166 59637.4 239711 PRESSURE: 939 10510.2 59.5405 52.1614 58.9391 10883 104.658 15.6797 91.9911 9592.6 GPRESSURE: 939 -1245.44 -8.06683 41.1873 -29.8074 -1290.75 123.041 40.3329 98.0296 -1588.15 ENERGY: 939 508.1206 4934.9057 12886.9290 40.8158 -227067.9226 7763.9286 50.2620 0.0000 0.0000 -200882.9608 0.0000 -200882.9608 -200882.9608 0.0000 10328.5949 -1374.7798 942428.8637 10328.5949 -1374.7798 LINE MINIMIZER BRACKET: DX 0.000937668 0.000465044 DU -56.3502 13.8413 DUDX -120166 -25.8907 59637.4 LINE MINIMIZER REDUCING GRADIENT FROM 100185 TO 100.185 PRESSURE: 940 10508.4 32.1319 24.5885 31.6033 10863.5 91.7892 -12.5928 78.7096 9634.24 GPRESSURE: 940 -1271.47 -42.5442 2.37917 -57.9493 -1330.54 102.128 1.8187 76.5898 -1558.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 559.6548 4953.4282 12883.6633 41.2744 -227162.6832 7756.8571 50.2237 0.0000 0.0000 -200917.5817 0.0000 -200917.5817 -200917.5817 0.0000 10335.3879 -1386.6993 942428.8637 10335.3879 -1386.6993 PRESSURE: 941 10502.2 2.32841 -0.869968 1.87327 10831.8 81.8986 -38.7505 68.404 9662.27 GPRESSURE: 941 -1306.09 -80.2429 -34.8157 -89.1667 -1383.53 84.908 -34.647 58.4028 -1539.41 ENERGY: 941 844.3032 5052.5290 12882.3091 43.1137 -227234.4750 7771.8288 50.2385 0.0000 0.0000 -200590.1527 0.0000 -200590.1527 -200590.1527 0.0000 10332.0725 -1409.6768 942428.8637 10332.0725 -1409.6768 LINE MINIMIZER BRACKET: DX 0.00215048 0.00215048 DU -34.6209 327.429 DUDX -100185 67985.5 236141 PRESSURE: 942 10509.7 43.496 35.4883 42.9385 10872.8 96.637 -1.40907 83.7237 9619.07 GPRESSURE: 942 -1260.36 -27.9455 17.608 -46.0136 -1313.57 109.515 16.764 84.4397 -1569.41 ENERGY: 942 510.5390 4936.3564 12884.7547 40.9208 -227127.0582 7757.1248 50.2328 0.0000 0.0000 -200947.1296 0.0000 -200947.1296 -200947.1296 0.0000 10333.8815 -1381.1146 942428.8637 10333.8815 -1381.1146 LINE MINIMIZER BRACKET: DX 0.00128111 0.000869372 DU -64.1688 29.5478 DUDX -100185 -57.8956 67985.5 LINE MINIMIZER REDUCING GRADIENT FROM 101814 TO 101.814 PRESSURE: 943 10548.7 61.6836 39.635 61.125 10907.3 118.24 2.30599 104.969 9598.64 GPRESSURE: 943 -1235.31 -10.0559 22.9111 -23.3641 -1289.63 131.747 16.7622 104.489 -1600.57 ENERGY: 943 545.3345 4934.3073 12883.0175 41.1206 -227205.9725 7758.0489 50.1883 0.0000 0.0000 -200993.9554 0.0000 -200993.9554 -200993.9554 0.0000 10351.5479 -1375.1687 942428.8637 10351.5479 -1375.1687 PRESSURE: 944 10585.5 78.5311 44.7909 77.972 10930.5 141.035 7.03119 127.408 9567.64 GPRESSURE: 944 -1214.95 6.22954 28.5178 -2.40857 -1278.57 154.429 17.0968 125.07 -1641.45 ENERGY: 944 772.3995 4983.0446 12882.6918 42.3891 -227267.1951 7775.8075 50.1966 0.0000 0.0000 -200760.6660 0.0000 -200760.6660 -200760.6660 0.0000 10361.1972 -1378.3233 942428.8637 10361.1972 -1378.3233 LINE MINIMIZER BRACKET: DX 0.00183317 0.00183317 DU -46.8258 233.289 DUDX -101814 50755.7 203735 PRESSURE: 945 10536 55.7752 38.1413 55.2167 10897.1 110.92 0.955041 97.769 9606.61 GPRESSURE: 945 -1243.09 -15.8445 21.1151 -30.7226 -1296.16 124.298 16.7299 97.7594 -1589.11 ENERGY: 945 512.4362 4929.3110 12883.4390 40.9386 -227181.6743 7755.8989 50.1972 0.0000 0.0000 -201009.4535 0.0000 -201009.4535 -201009.4535 0.0000 10346.5689 -1376.1214 942428.8637 10346.5689 -1376.1214 LINE MINIMIZER BRACKET: DX 0.00122344 0.00060973 DU -62.3239 15.4981 DUDX -101814 -53.8432 50755.7 LINE MINIMIZER REDUCING GRADIENT FROM 122867 TO 122.867 PRESSURE: 946 10468 59.6164 40.9638 59.0372 10846.9 96.8093 3.26969 83.3626 9606.53 GPRESSURE: 946 -1325.4 -10.6124 25.1556 -21.5817 -1355.97 109.592 22.1218 82.5469 -1589.2 ENERGY: 946 536.4610 4942.8333 12880.7746 41.3288 -227272.6081 7755.3241 50.1603 0.0000 0.0000 -201065.7260 0.0000 -201065.7260 -201065.7260 0.0000 10307.1343 -1423.5234 942428.8637 10307.1343 -1423.5234 PRESSURE: 947 10396.6 61.3678 45.0419 60.7685 10785 84.5893 6.84022 70.8462 9600.25 GPRESSURE: 947 -1412.92 -7.61056 29.4653 -14.7454 -1428.63 95.6008 27.8409 68.1847 -1594.86 ENERGY: 947 734.0054 5007.4226 12879.3971 42.3031 -227345.1318 7771.5888 50.1624 0.0000 0.0000 -200860.2524 0.0000 -200860.2524 -200860.2524 0.0000 10260.6062 -1478.8045 942428.8637 10260.6062 -1478.8045 LINE MINIMIZER BRACKET: DX 0.00151725 0.00151725 DU -56.2726 205.474 DUDX -122867 48856.1 221963 PRESSURE: 948 10487.7 58.7371 40.0364 58.1644 10862.4 100.632 2.48796 87.2693 9607.21 GPRESSURE: 948 -1301.44 -11.8783 23.9847 -23.9478 -1337.64 113.701 20.5681 86.7924 -1588.57 ENERGY: 948 511.9658 4933.8208 12881.4022 41.1587 -227248.5798 7753.8371 50.1668 0.0000 0.0000 -201076.2284 0.0000 -201076.2284 -201076.2284 0.0000 10319.0898 -1409.2150 942428.8637 10319.0898 -1409.2150 LINE MINIMIZER BRACKET: DX 0.001086 0.000431249 DU -66.775 10.5024 DUDX -122867 -122.127 48856.1 LINE MINIMIZER REDUCING GRADIENT FROM 111516 TO 111.516 PRESSURE: 949 10505.4 52.7047 46.7983 52.0718 10870.9 97.805 8.7651 84.3002 9562.39 GPRESSURE: 949 -1274.38 -20.0187 27.8973 -29.8334 -1323.58 111.283 32.2058 80.8964 -1637.66 ENERGY: 949 534.6327 4942.8762 12878.5856 41.1818 -227320.1445 7748.4084 50.1376 0.0000 0.0000 -201124.3224 0.0000 -201124.3224 -201124.3224 0.0000 10312.8903 -1411.8720 942428.8637 10312.8903 -1411.8720 PRESSURE: 950 10521 44.7564 54.7568 44.065 10868.4 96.2211 16.2409 82.5724 9507.08 GPRESSURE: 950 -1253.09 -30.3971 31.9713 -38.0741 -1322.1 109.644 44.1942 75.9646 -1696.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 737.1430 5001.4331 12877.0381 41.8629 -227374.1420 7758.1977 50.1435 0.0000 0.0000 -200908.3237 0.0000 -200908.3237 -200908.3237 0.0000 10298.8241 -1423.9284 942428.8637 10298.8241 -1423.9284 LINE MINIMIZER BRACKET: DX 0.00161218 0.00161218 DU -48.094 215.999 DUDX -111516 51936.9 215924 PRESSURE: 951 10500 54.835 44.5279 54.2217 10869.4 98.5623 6.64803 85.1032 9577.79 GPRESSURE: 951 -1282.33 -17.1869 26.6426 -27.7005 -1326.66 111.961 28.4727 82.6722 -1620.97 ENERGY: 951 507.9664 4934.5850 12879.3439 41.1028 -227299.2748 7748.5291 50.1430 0.0000 0.0000 -201137.6046 0.0000 -201137.6046 -201137.6046 0.0000 10315.7259 -1409.9884 942428.8637 10315.7259 -1409.9884 LINE MINIMIZER BRACKET: DX 0.00110018 0.000512005 DU -61.3762 13.2823 DUDX -111516 -56.8503 51936.9 LINE MINIMIZER REDUCING GRADIENT FROM 105433 TO 105.433 PRESSURE: 952 10487.5 41.5614 47.8495 40.9472 10827.3 105.179 9.51645 91.6246 9553.84 GPRESSURE: 952 -1298.66 -23.7363 30.9344 -36.3249 -1376.57 118.201 32.2502 89.721 -1650.37 ENERGY: 952 535.7594 4942.3988 12876.6414 41.0608 -227382.6698 7744.0470 50.0860 0.0000 0.0000 -201192.6764 0.0000 -201192.6764 -201192.6764 0.0000 10289.5458 -1441.8669 942428.8637 10289.5458 -1441.8669 PRESSURE: 953 10471.4 26.3193 52.6446 25.7061 10775.9 114.387 13.8585 100.737 9521.77 GPRESSURE: 953 -1320.45 -32.3204 35.6732 -47.0405 -1436.59 126.161 36.5531 98.6272 -1687.67 ENERGY: 953 727.1570 4996.2562 12875.2187 42.0827 -227448.6890 7754.2371 50.0672 0.0000 0.0000 -201003.6701 0.0000 -201003.6701 -201003.6701 0.0000 10256.3596 -1481.5703 942428.8637 10256.3596 -1481.5703 LINE MINIMIZER BRACKET: DX 0.00167405 0.00167405 DU -55.0718 189.006 DUDX -105433 39789.4 186078 PRESSURE: 954 10491.3 45.394 46.7878 44.7799 10839.8 103.112 8.57898 89.5832 9561.23 GPRESSURE: 954 -1293.63 -21.742 29.7035 -33.7526 -1361.88 116.321 31.1488 87.6111 -1641.51 ENERGY: 954 511.8595 4935.7096 12877.2543 40.9677 -227361.5102 7743.8710 50.0978 0.0000 0.0000 -201201.7503 0.0000 -201201.7503 -201201.7503 0.0000 10297.4288 -1432.3359 942428.8637 10297.4288 -1432.3359 LINE MINIMIZER BRACKET: DX 0.00121585 0.000458194 DU -64.1457 9.07384 DUDX -105433 -87.6756 39789.4 LINE MINIMIZER REDUCING GRADIENT FROM 124900 TO 124.9 PRESSURE: 955 10495.2 51.0202 34.9475 50.4378 10881.9 106.997 -3.73153 93.3305 9614.97 GPRESSURE: 955 -1305.63 -13.3745 15.1738 -25.5065 -1328.28 116.122 12.6905 93.9235 -1583.7 ENERGY: 955 529.7781 4939.4372 12875.0166 41.4262 -227432.8699 7737.4951 50.0435 0.0000 0.0000 -201259.6732 0.0000 -201259.6732 -201259.6732 0.0000 10330.6906 -1405.8710 942428.8637 10330.6906 -1405.8710 PRESSURE: 956 10495.6 55.3825 24.4536 54.833 10913.6 112.1 -14.697 98.293 9660.68 GPRESSURE: 956 -1323.1 -6.4883 1.19898 -18.886 -1305.85 116.607 -5.13673 101.031 -1533.18 ENERGY: 956 713.0048 4998.1355 12874.2523 42.6516 -227484.8933 7747.5318 50.0336 0.0000 0.0000 -201059.2838 0.0000 -201059.2838 -201059.2838 0.0000 10356.6313 -1387.3769 942428.8637 10356.6313 -1387.3769 LINE MINIMIZER BRACKET: DX 0.00149318 0.00149318 DU -57.923 200.389 DUDX -124900 47420.7 221069 PRESSURE: 957 10494.5 49.5902 38.0794 49.0006 10871.3 105.815 -0.4704 92.1871 9601.02 GPRESSURE: 957 -1301.75 -15.5324 19.1269 -27.6165 -1336.39 116.112 17.7243 92.1202 -1598.84 ENERGY: 957 508.4145 4932.8827 12875.4840 41.2219 -227415.1368 7737.6816 50.0540 0.0000 0.0000 -201269.3981 0.0000 -201269.3981 -201269.3981 0.0000 10322.2918 -1412.3265 942428.8637 10322.2918 -1412.3265 LINE MINIMIZER BRACKET: DX 0.00108252 0.000410657 DU -67.6478 9.72486 DUDX -124900 -128.282 47420.7 PRESSURE: 958 10494.6 49.7294 37.7678 49.1399 10872.4 105.932 -0.795645 92.2988 9602.43 GPRESSURE: 958 -1302.12 -15.3196 18.7366 -27.4098 -1335.54 116.113 17.2248 92.2991 -1597.31 ENERGY: 958 509.9884 4933.3493 12875.4322 41.2397 -227416.9840 7737.6015 50.0528 0.0000 0.0000 -201269.3200 0.0000 -201269.3200 -201269.3200 0.0000 10323.1524 -1411.6569 942428.8637 10323.1524 -1411.6569 LINE MINIMIZER BRACKET: DX 0.00108252 4.10657e-05 DU -67.6478 0.0780601 DUDX -124900 -128.282 4619 PRESSURE: 959 10494.5 49.604 38.0473 49.0146 10871.5 105.828 -0.504474 92.1981 9601.14 GPRESSURE: 959 -1301.79 -15.5101 19.0871 -27.5968 -1336.29 116.114 17.6724 92.1367 -1598.7 ENERGY: 959 508.5663 4932.9275 12875.4788 41.2237 -227415.3362 7737.6647 50.0539 0.0000 0.0000 -201269.4214 0.0000 -201269.4214 -201269.4214 0.0000 10322.3743 -1412.2623 942428.8637 10322.3743 -1412.2623 LINE MINIMIZER BRACKET: DX 4.10657e-06 3.69591e-05 DU -0.023262 0.101322 DUDX -128.282 346.16 4619 PRESSURE: 960 10494.5 49.6021 38.0529 49.0114 10871.4 105.827 -0.498131 92.1973 9601.14 GPRESSURE: 960 -1305.1 -14.1747 18.7554 -27.3321 -1332.49 119.205 19.4043 94.1617 -1598.58 TIMING: 960 CPU: 4.05413, 0.00398939/step Wall: 4.05413, 0.00398939/step, 0.00115249 hours remaining, 249.511719 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: 960 508.5510 4932.9230 12875.4793 41.2235 -227415.3184 7737.6669 50.0539 0.0000 0.0000 -201269.4208 0.0000 -201269.4208 -201269.4208 0.0000 10322.3665 -1412.0567 942428.8637 10322.3665 -1412.0567 LINE MINIMIZER BRACKET: DX 4.10657e-07 3.69591e-05 DU -0.000550736 0.101322 DUDX 298.852 346.16 4619 PRESSURE: 961 10494.5 49.6047 38.0478 49.0141 10871.5 105.828 -0.504553 92.1981 9601.14 GPRESSURE: 961 -1305.11 -14.1712 18.7495 -27.3285 -1332.48 119.206 19.3983 94.1628 -1598.57 ENERGY: 961 508.5663 4932.9275 12875.4788 41.2237 -227415.3397 7737.6646 50.0539 0.0000 0.0000 -201269.4251 0.0000 -201269.4251 -201269.4251 0.0000 10322.3739 -1412.0512 942428.8637 10322.3739 -1412.0512 LINE MINIMIZER REDUCING GRADIENT FROM 101399 TO 101.399 PRESSURE: 962 10473.7 38.0851 41.2818 37.4339 10852.8 101.047 2.49974 87.2687 9564 GPRESSURE: 962 -1335.73 -29.4159 17.1922 -43.3676 -1357.57 115.224 19.4911 89.8233 -1648.31 ENERGY: 962 535.7723 4942.4521 12874.0541 41.2041 -227490.3783 7728.2907 49.9928 0.0000 0.0000 -201318.6122 0.0000 -201318.6122 -201318.6122 0.0000 10296.8382 -1447.2043 942428.8637 10296.8382 -1447.2043 PRESSURE: 963 10450.7 24.3796 46.907 23.6669 10823.3 99.1628 7.89514 85.2372 9518.22 GPRESSURE: 963 -1371.43 -47.0087 16.6627 -61.8702 -1395.22 112.839 20.7764 87.1848 -1706.8 ENERGY: 963 732.6473 4997.3093 12873.6737 41.7511 -227548.8396 7733.9515 49.9778 0.0000 0.0000 -201119.5290 0.0000 -201119.5290 -201119.5290 0.0000 10264.0684 -1491.1484 942428.8637 10264.0684 -1491.1484 LINE MINIMIZER BRACKET: DX 0.00170264 0.00170264 DU -49.1872 199.083 DUDX -101399 43739.2 190069 PRESSURE: 964 10480.3 41.7821 40.0521 41.1493 10859.5 102.182 1.33959 88.4484 9576.13 GPRESSURE: 964 -1325.92 -24.5731 17.5564 -38.276 -1348.67 116.252 19.3468 90.9635 -1632.37 ENERGY: 964 509.7001 4934.8486 12874.3739 41.1515 -227469.4673 7729.5917 50.0063 0.0000 0.0000 -201329.7953 0.0000 -201329.7953 -201329.7953 0.0000 10305.3193 -1435.6533 942428.8637 10305.3193 -1435.6533 LINE MINIMIZER BRACKET: DX 0.00118995 0.000512697 DU -60.3703 11.1831 DUDX -101399 -118.755 43739.2 PRESSURE: 965 10479.6 41.4216 40.1635 40.7875 10858.9 102.055 1.4434 88.3172 9574.93 GPRESSURE: 965 -1326.89 -25.0491 17.5151 -38.7723 -1349.51 116.138 19.3543 90.8405 -1633.95 ENERGY: 965 511.6139 4935.4236 12874.3377 41.1544 -227471.6810 7729.3921 50.0048 0.0000 0.0000 -201329.7544 0.0000 -201329.7544 -201329.7544 0.0000 10304.4882 -1436.7838 942428.8637 10304.4882 -1436.7838 LINE MINIMIZER BRACKET: DX 0.00118995 5.12697e-05 DU -60.3703 0.0409293 DUDX -101399 -118.755 4259.12 PRESSURE: 966 10480.2 41.7486 40.0641 41.1146 10859.5 102.167 1.3509 88.4338 9576.01 GPRESSURE: 966 -1326.02 -24.6204 17.5542 -38.3228 -1348.76 116.238 19.3484 90.9492 -1632.54 ENERGY: 966 509.8846 4934.9042 12874.3702 41.1517 -227469.7371 7729.5716 50.0062 0.0000 0.0000 -201329.8485 0.0000 -201329.8485 -201329.8485 0.0000 10305.2303 -1435.7719 942428.8637 10305.2303 -1435.7719 LINE MINIMIZER BRACKET: DX 5.12697e-06 4.61427e-05 DU -0.0531903 0.0941196 DUDX -118.755 318.982 4259.12 PRESSURE: 967 10480.2 41.749 40.0628 41.1154 10859.5 102.17 1.34946 88.4363 9576.02 GPRESSURE: 967 -1326.01 -24.6173 17.5544 -38.321 -1348.74 116.239 19.3481 90.9522 -1632.52 ENERGY: 967 509.8660 4934.8987 12874.3706 41.1517 -227469.6887 7729.5706 50.0062 0.0000 0.0000 -201329.8250 0.0000 -201329.8250 -201329.8250 0.0000 10305.2395 -1435.7596 942428.8637 10305.2395 -1435.7596 LINE MINIMIZER BRACKET: DX 5.12697e-07 4.61427e-05 DU -0.023554 0.0941196 DUDX 275.37 318.982 4259.12 PRESSURE: 968 10480.2 41.7486 40.0641 41.1146 10859.5 102.167 1.3509 88.4339 9576.01 GPRESSURE: 968 -1326.02 -24.6204 17.5542 -38.3229 -1348.76 116.238 19.3484 90.9493 -1632.54 ENERGY: 968 509.8846 4934.9042 12874.3702 41.1517 -227469.7371 7729.5716 50.0062 0.0000 0.0000 -201329.8486 0.0000 -201329.8486 -201329.8486 0.0000 10305.2302 -1435.7720 942428.8637 10305.2302 -1435.7720 LINE MINIMIZER REDUCING GRADIENT FROM 118168 TO 118.168 PRESSURE: 969 10490.5 48.9705 50.9775 48.2718 10878.5 104.877 12.1131 90.9045 9548.05 GPRESSURE: 969 -1310.12 -15.9652 29.9044 -30.2903 -1332.79 117.48 29.1008 91.4614 -1669.74 ENERGY: 969 532.9748 4936.9309 12871.7857 40.8000 -227538.6101 7719.5885 49.9175 0.0000 0.0000 -201386.6127 0.0000 -201386.6127 -201386.6127 0.0000 10305.6779 -1437.5509 942428.8637 10305.6779 -1437.5509 PRESSURE: 970 10498.4 54.318 62.9572 53.5541 10887.7 110.14 23.9435 95.9288 9512.21 GPRESSURE: 970 -1298.98 -9.38147 42.4307 -24.4641 -1327.7 120.282 39.2308 93.7353 -1713.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 715.4640 4987.0269 12870.3174 41.4297 -227589.0476 7726.4376 49.8636 0.0000 0.0000 -201198.5083 0.0000 -201198.5083 -201198.5083 0.0000 10299.4364 -1446.8602 942428.8637 10299.4364 -1446.8602 LINE MINIMIZER BRACKET: DX 0.00151291 0.00151291 DU -56.7641 188.104 DUDX -118168 43210.8 205410 PRESSURE: 971 10488 47.2194 47.9551 46.5386 10874.4 103.896 9.13224 89.9881 9556.32 GPRESSURE: 971 -1313.87 -18.0785 26.5865 -32.228 -1335.95 116.981 26.4638 91.1548 -1659.07 ENERGY: 971 511.1588 4931.6516 12872.3683 40.7980 -227521.9181 7720.6783 49.9378 0.0000 0.0000 -201395.3253 0.0000 -201395.3253 -201395.3253 0.0000 10306.2434 -1436.2964 942428.8637 10306.2434 -1436.2964 LINE MINIMIZER BRACKET: DX 0.00110802 0.000404889 DU -65.4767 8.71263 DUDX -118168 -82.1226 43210.8 LINE MINIMIZER REDUCING GRADIENT FROM 110642 TO 110.642 PRESSURE: 972 10448.4 51.2462 42.8444 50.4928 10831.9 118.907 3.93912 104.719 9564.06 GPRESSURE: 972 -1361.55 -11.1454 21.7296 -26.4491 -1390.2 130.378 16.3446 107.049 -1649.63 ENERGY: 972 530.1590 4937.3141 12870.2505 41.2603 -227600.8406 7716.2285 49.8584 0.0000 0.0000 -201455.7698 0.0000 -201455.7698 -201455.7698 0.0000 10281.4702 -1467.1261 942428.8637 10281.4702 -1467.1261 PRESSURE: 973 10407.7 53.7501 39.0085 52.9244 10779.3 136.421 0.0207609 121.956 9565.27 GPRESSURE: 973 -1411.54 -5.89789 17.0078 -22.3432 -1455.18 145.492 6.41888 124.849 -1646.44 ENERGY: 973 696.5186 4987.4323 12869.3618 42.5499 -227661.7866 7727.9446 49.8173 0.0000 0.0000 -201288.1621 0.0000 -201288.1621 -201288.1621 0.0000 10250.7825 -1504.3901 942428.8637 10250.7825 -1504.3901 LINE MINIMIZER BRACKET: DX 0.00157009 0.00157009 DU -60.4445 167.608 DUDX -110642 33856.4 179887 PRESSURE: 974 10457.8 50.4392 43.9259 49.7021 10842.8 115.175 5.03932 101.052 9562.87 GPRESSURE: 974 -1350.16 -12.6143 22.8558 -27.6536 -1376.52 127.088 18.6954 103.169 -1651.24 ENERGY: 974 512.4807 4932.0338 12870.6362 41.0773 -227583.9649 7715.8796 49.8736 0.0000 0.0000 -201461.9838 0.0000 -201461.9838 -201461.9838 0.0000 10287.8184 -1459.3073 942428.8637 10287.8184 -1459.3073 LINE MINIMIZER BRACKET: DX 0.00120275 0.000367345 DU -66.6585 6.214 DUDX -110642 -106.369 33856.4 LINE MINIMIZER REDUCING GRADIENT FROM 126637 TO 126.637 PRESSURE: 975 10454 46.3857 43.0683 45.5544 10869.7 110.949 4.04609 96.6143 9573.38 GPRESSURE: 975 -1365.42 -20.2121 18.9598 -33.9634 -1357.77 119.787 15.6631 96.899 -1643.39 ENERGY: 975 522.0793 4939.5969 12869.2423 41.4033 -227651.3622 7711.6304 49.7840 0.0000 0.0000 -201517.6259 0.0000 -201517.6259 -201517.6259 0.0000 10299.0287 -1455.5266 942428.8637 10299.0287 -1455.5266 PRESSURE: 976 10448.3 39.955 43.8811 39.0281 10887.1 109.178 4.72461 94.6312 9576.58 GPRESSURE: 976 -1384.21 -30.3095 15.7528 -42.7646 -1349.41 113.772 13.4287 92.1785 -1642.72 ENERGY: 976 680.3059 4992.3432 12868.9142 42.3653 -227700.8682 7722.7411 49.7302 0.0000 0.0000 -201344.4682 0.0000 -201344.4682 -201344.4682 0.0000 10303.9637 -1458.7775 942428.8637 10303.9637 -1458.7775 LINE MINIMIZER BRACKET: DX 0.00133747 0.00133747 DU -55.6421 173.158 DUDX -126637 43604.6 215263 PRESSURE: 977 10455.2 47.6434 43.1275 46.836 10863.7 111.791 4.13942 97.5114 9571.41 GPRESSURE: 977 -1361.16 -18.0285 19.8983 -32.1146 -1361.54 121.531 16.3678 98.3579 -1644.69 ENERGY: 977 505.5048 4933.3208 12869.4978 41.2604 -227635.8058 7711.3123 49.8035 0.0000 0.0000 -201525.1062 0.0000 -201525.1062 -201525.1062 0.0000 10296.7749 -1455.7978 942428.8637 10296.7749 -1455.7978 LINE MINIMIZER BRACKET: DX 0.000995247 0.000342224 DU -63.1224 7.48025 DUDX -126637 -117.954 43604.6 LINE MINIMIZER REDUCING GRADIENT FROM 95770.5 TO 95.7705 PRESSURE: 978 10483.5 41.3277 52.4153 40.3979 10849.5 111.232 13.143 96.8143 9571.81 GPRESSURE: 978 -1335.93 -25.4163 34.4762 -37.6723 -1380.89 118.494 28.1767 95.1432 -1657.13 ENERGY: 978 528.4443 4940.0841 12867.3412 41.0455 -227712.5479 7708.1170 49.7268 0.0000 0.0000 -201577.7889 0.0000 -201577.7889 -201577.7889 0.0000 10301.6226 -1457.9836 942428.8637 10301.6226 -1457.9836 PRESSURE: 979 10509.5 33.3028 63.7019 32.25 10827.3 112.307 24.1435 97.7535 9563.86 GPRESSURE: 979 -1315.82 -34.5136 49.8001 -44.8269 -1410.03 116.384 40.8352 93.0527 -1677.53 ENERGY: 979 695.2601 4993.9393 12866.2862 41.4832 -227771.5893 7719.3908 49.6953 0.0000 0.0000 -201405.5344 0.0000 -201405.5344 -201405.5344 0.0000 10300.1954 -1467.7921 942428.8637 10300.1954 -1467.7921 LINE MINIMIZER BRACKET: DX 0.0017179 0.0017179 DU -52.6827 172.254 DUDX -95770.5 34560.5 166039 PRESSURE: 980 10476.3 43.1719 49.7613 42.2737 10854.1 111.222 10.5649 96.8414 9572.56 GPRESSURE: 980 -1342.37 -25.1621 31.1608 -37.2827 -1375.65 119.378 26.9242 96.3803 -1654.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 508.3384 4933.7161 12867.8056 41.0395 -227693.8515 7707.6284 49.7428 0.0000 0.0000 -201585.5808 0.0000 -201585.5808 -201585.5808 0.0000 10300.9847 -1457.6033 942428.8637 10300.9847 -1457.6033 LINE MINIMIZER BRACKET: DX 0.00126279 0.000455112 DU -60.4746 7.79191 DUDX -95770.5 -103.257 34560.5 PRESSURE: 981 10477 42.991 50.019 42.09 10853.7 111.217 10.8149 96.8325 9572.51 GPRESSURE: 981 -1341.75 -25.3708 31.5494 -37.4403 -1376.24 119.302 27.242 96.3027 -1655.18 ENERGY: 981 509.8938 4934.2033 12867.7557 41.0380 -227695.8202 7707.6243 49.7410 0.0000 0.0000 -201585.5639 0.0000 -201585.5639 -201585.5639 0.0000 10301.0613 -1457.7234 942428.8637 10301.0613 -1457.7234 LINE MINIMIZER BRACKET: DX 0.00126279 4.55112e-05 DU -60.4746 0.016862 DUDX -95770.5 -103.257 3357.04 PRESSURE: 982 10476.4 43.1521 49.7834 42.2543 10854.1 111.222 10.5852 96.8408 9572.55 GPRESSURE: 982 -1342.31 -25.1853 31.1978 -37.2974 -1375.72 119.37 26.9513 96.3729 -1654.84 ENERGY: 982 508.5030 4933.7676 12867.8002 41.0393 -227694.1066 7707.6201 49.7426 0.0000 0.0000 -201585.6340 0.0000 -201585.6340 -201585.6340 0.0000 10300.9875 -1457.6226 942428.8637 10300.9875 -1457.6226 LINE MINIMIZER BRACKET: DX 4.95964e-06 4.05516e-05 DU -0.0532082 0.0700702 DUDX -103.257 273.68 3357.04 PRESSURE: 983 10476.4 43.1541 49.7823 42.2561 10854.1 111.223 10.585 96.8427 9572.55 GPRESSURE: 983 -1342.32 -25.1833 31.1941 -37.2979 -1375.72 119.372 26.9508 96.3757 -1654.84 ENERGY: 983 508.4864 4933.7624 12867.8007 41.0393 -227694.0859 7707.6163 49.7426 0.0000 0.0000 -201585.6382 0.0000 -201585.6382 -201585.6382 0.0000 10300.9849 -1457.6229 942428.8637 10300.9849 -1457.6229 LINE MINIMIZER BRACKET: DX 4.46367e-06 4.95964e-07 DU -0.0574064 0.00419818 DUDX -103.257 236.142 273.68 PRESSURE: 984 10476.3 43.157 49.7852 42.2591 10854.1 111.221 10.5878 96.8402 9572.54 GPRESSURE: 984 -1342.33 -25.1801 31.1964 -37.2947 -1375.71 119.369 26.9545 96.373 -1654.84 ENERGY: 984 508.4716 4933.7578 12867.8012 41.0393 -227694.1018 7707.6135 49.7426 0.0000 0.0000 -201585.6757 0.0000 -201585.6757 -201585.6757 0.0000 10300.9795 -1457.6262 942428.8637 10300.9795 -1457.6262 LINE MINIMIZER BRACKET: DX 4.01731e-06 4.46367e-07 DU -0.0949761 0.0375697 DUDX -103.257 202.244 236.142 PRESSURE: 985 10476.3 43.1532 49.7821 42.2552 10854.1 111.219 10.5852 96.8386 9572.54 GPRESSURE: 985 -1342.34 -25.1841 31.1933 -37.2984 -1375.71 119.368 26.9493 96.3733 -1654.84 ENERGY: 985 508.4582 4933.7536 12867.8017 41.0394 -227694.1122 7707.6120 49.7426 0.0000 0.0000 -201585.7047 0.0000 -201585.7047 -201585.7047 0.0000 10300.9756 -1457.6283 942428.8637 10300.9756 -1457.6283 LINE MINIMIZER BRACKET: DX 3.61558e-06 4.01731e-07 DU -0.123902 0.0289261 DUDX -103.257 171.675 202.244 PRESSURE: 986 10476.3 43.1562 49.7815 42.258 10854.1 111.221 10.5851 96.8408 9572.55 GPRESSURE: 986 -1342.33 -25.1794 31.1905 -37.2961 -1375.7 119.37 26.9486 96.3754 -1654.82 ENERGY: 986 508.4462 4933.7498 12867.8021 41.0394 -227694.0608 7707.6156 49.7426 0.0000 0.0000 -201585.6651 0.0000 -201585.6651 -201585.6651 0.0000 10300.9810 -1457.6210 942428.8637 10300.9810 -1457.6210 LINE MINIMIZER BRACKET: DX 3.61558e-07 4.01731e-07 DU -0.0395448 0.0289261 DUDX 144.001 171.675 202.244 PRESSURE: 987 10476.3 43.1535 49.7822 42.2552 10854.1 111.219 10.5852 96.8385 9572.54 GPRESSURE: 987 -1342.34 -25.1838 31.1933 -37.2984 -1375.71 119.368 26.9493 96.3731 -1654.84 ENERGY: 987 508.4582 4933.7536 12867.8017 41.0394 -227694.1127 7707.6120 49.7426 0.0000 0.0000 -201585.7053 0.0000 -201585.7053 -201585.7053 0.0000 10300.9753 -1457.6285 942428.8637 10300.9753 -1457.6285 LINE MINIMIZER REDUCING GRADIENT FROM 101251 TO 101.251 PRESSURE: 988 10470.5 43.9511 41.8323 42.8794 10876.8 116.325 2.49747 101.812 9535.15 GPRESSURE: 988 -1349.99 -22.7814 24.2276 -35.5508 -1357.02 124.763 9.71423 100.738 -1702.64 ENERGY: 988 535.3194 4939.6664 12865.9593 41.4868 -227767.5201 7705.1011 49.6846 0.0000 0.0000 -201630.3026 0.0000 -201630.3026 -201630.3026 0.0000 10294.1264 -1469.8826 942428.8637 10294.1264 -1469.8826 PRESSURE: 989 10462.3 43.1431 34.8582 41.8979 10888.2 123.013 -4.61221 108.367 9490.62 GPRESSURE: 989 -1360.47 -22.1372 17.4436 -35.4527 -1349.53 130.974 -7.246 106.135 -1757 ENERGY: 989 722.2173 4985.4579 12865.2768 43.0841 -227822.7622 7717.0644 49.6878 0.0000 0.0000 -201439.9738 0.0000 -201439.9738 -201439.9738 0.0000 10280.3526 -1488.9996 942428.8637 10280.3526 -1488.9996 LINE MINIMIZER BRACKET: DX 0.00159562 0.00159562 DU -44.5974 190.329 DUDX -101251 45450.4 193206 PRESSURE: 990 10472.6 43.8681 44.1877 42.8505 10871 114.578 4.89648 100.105 9547.5 GPRESSURE: 990 -1347.29 -23.3465 26.3618 -35.9293 -1361.57 123.009 15.0281 99.2828 -1687.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 509.9195 4933.5345 12866.4062 41.2233 -227746.6924 7704.4098 49.6960 0.0000 0.0000 -201641.5030 0.0000 -201641.5030 -201641.5030 0.0000 10297.0120 -1465.3225 942428.8637 10297.0120 -1465.3225 LINE MINIMIZER BRACKET: DX 0.00110161 0.000494014 DU -55.7977 11.2004 DUDX -101251 -93.8449 45450.4 LINE MINIMIZER REDUCING GRADIENT FROM 120029 TO 120.029 PRESSURE: 991 10455.5 51.2887 35.6248 50.1279 10855.9 119.739 -3.82148 105.08 9557.06 GPRESSURE: 991 -1371.25 -14.774 15.8294 -28.3747 -1384.02 124.326 -3.82593 101.561 -1671.95 ENERGY: 991 515.9362 4939.6908 12864.1042 41.3746 -227824.5664 7703.0488 49.6240 0.0000 0.0000 -201710.7877 0.0000 -201710.7877 -201710.7877 0.0000 10289.4838 -1475.7380 942428.8637 10289.4838 -1475.7380 PRESSURE: 992 10437.1 57.3864 27.8525 56.0821 10834.5 126.452 -11.7491 111.605 9561.51 GPRESSURE: 992 -1397.3 -7.57551 5.68711 -22.0177 -1412.92 126.554 -22.1977 104.998 -1660.99 ENERGY: 992 632.4902 4985.2949 12862.9169 42.4216 -227883.7770 7716.9986 49.5779 0.0000 0.0000 -201594.0770 0.0000 -201594.0770 -201594.0770 0.0000 10277.7189 -1490.4001 942428.8637 10277.7189 -1490.4001 LINE MINIMIZER BRACKET: DX 0.00134646 0.00134646 DU -69.2848 116.711 DUDX -120029 17260.2 156383 PRESSURE: 993 10457.7 50.4236 36.6561 49.2796 10858.1 119.006 -2.77214 104.371 9556.14 GPRESSURE: 993 -1368.11 -15.7765 17.1311 -29.2645 -1380.83 124.113 -1.48059 101.211 -1673.62 ENERGY: 993 509.1082 4936.7552 12864.3322 41.3064 -227815.8070 7702.4075 49.6316 0.0000 0.0000 -201712.2660 0.0000 -201712.2660 -201712.2660 0.0000 10290.6705 -1474.1841 942428.8637 10290.6705 -1474.1841 LINE MINIMIZER BRACKET: DX 0.00117736 0.0001691 DU -70.763 1.47821 DUDX -120029 -97.9742 17260.2 LINE MINIMIZER REDUCING GRADIENT FROM 101585 TO 101.585 PRESSURE: 994 10438.1 35.9049 48.5595 34.5928 10841.5 104.25 8.9063 89.4085 9559.35 GPRESSURE: 994 -1388.49 -32.9887 31.5723 -42.2819 -1396.11 103.594 19.2512 84.0661 -1666.3 ENERGY: 994 528.8010 4933.4025 12862.1772 41.0740 -227882.7956 7705.8417 49.5843 0.0000 0.0000 -201761.9149 0.0000 -201761.9149 -201761.9149 0.0000 10279.6514 -1483.6337 942428.8637 10279.6514 -1483.6337 PRESSURE: 995 10416.1 19.8567 61.5488 18.373 10816.3 91.3886 21.6698 76.339 9555.79 GPRESSURE: 995 -1413.25 -51.8329 45.8363 -56.6802 -1421.11 84.2956 39.8562 68.3654 -1665.4 ENERGY: 995 696.8375 4974.0963 12861.0512 41.3032 -227929.9572 7726.0533 49.5954 0.0000 0.0000 -201581.0203 0.0000 -201581.0203 -201581.0203 0.0000 10262.7282 -1499.9199 942428.8637 10262.7282 -1499.9199 LINE MINIMIZER BRACKET: DX 0.00161628 0.00161628 DU -49.6489 180.895 DUDX -101585 40390.5 183665 PRESSURE: 996 10443.9 40.1868 45.0697 38.9222 10847.2 108.251 5.47995 93.4681 9559.15 GPRESSURE: 996 -1382.23 -27.924 27.484 -38.4487 -1390.73 109.309 13.3757 88.7884 -1667.7 ENERGY: 996 508.1204 4929.8522 12862.6850 41.0922 -227865.7346 7703.2443 49.5918 0.0000 0.0000 -201771.1487 0.0000 -201771.1487 -201771.1487 0.0000 10283.4066 -1480.2234 942428.8637 10283.4066 -1480.2234 LINE MINIMIZER BRACKET: DX 0.00115725 0.000459035 DU -58.8827 9.23381 DUDX -101585 -87.8486 40390.5 LINE MINIMIZER REDUCING GRADIENT FROM 104037 TO 104.037 PRESSURE: 997 10474.1 38.4259 53.1113 36.9919 10841.9 127.467 13.4769 112.457 9497.62 GPRESSURE: 997 -1356.49 -33.5509 36.8135 -41.1359 -1395.43 130.602 28.8635 112.484 -1742.13 ENERGY: 997 543.8225 4932.5498 12861.4833 40.8310 -227947.2547 7710.8204 49.5457 0.0000 0.0000 -201808.2021 0.0000 -201808.2021 -201808.2021 0.0000 10271.2023 -1498.0180 942428.8637 10271.2023 -1498.0180 PRESSURE: 998 10501.4 34.1085 61.7693 32.5063 10825.7 148.515 22.0903 133.278 9428.19 GPRESSURE: 998 -1334.19 -42.0136 46.1377 -46.3411 -1410.33 153.124 44.4551 137.657 -1822.97 ENERGY: 998 753.4428 4984.3574 12861.5250 41.7559 -228007.5886 7736.9256 49.5710 0.0000 0.0000 -201580.0110 0.0000 -201580.0110 -201580.0110 0.0000 10251.7771 -1522.4989 942428.8637 10251.7771 -1522.4989 LINE MINIMIZER BRACKET: DX 0.00162082 0.00162082 DU -37.0534 228.191 DUDX -104037 58610.4 223352 PRESSURE: 999 10463.6 39.348 50.1472 37.9752 10845 120.349 10.5292 105.419 9520.69 GPRESSURE: 999 -1365.32 -31.2068 33.4473 -39.8933 -1392.52 122.815 23.283 103.79 -1714.57 ENERGY: 999 510.9264 4925.9524 12861.7732 40.7882 -227920.4149 7706.0975 49.5540 0.0000 0.0000 -201825.3232 0.0000 -201825.3232 -201825.3232 0.0000 10276.4588 -1490.8017 942428.8637 10276.4588 -1490.8017 LINE MINIMIZER BRACKET: DX 0.00103781 0.00058301 DU -54.1745 17.1211 DUDX -104037 -138.671 58610.4 WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.068 seconds, 253.891 MB of memory in use 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 0.016 seconds, 254.004 MB of memory in use PRESSURE: 1000 10464.7 39.2663 50.4354 37.8878 10844.8 121.042 10.8152 106.105 9518.44 GPRESSURE: 1000 -1360.32 -32.6982 33.3929 -41.9391 -1395.36 124.196 23.5192 105.676 -1718.2 TIMING: 1000 CPU: 4.30286, 0.00621811/step Wall: 4.30286, 0.00621811/step, 0.00172725 hours remaining, 255.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 513.2025 4926.3264 12861.7370 40.7856 -227923.1685 7706.4646 49.5528 0.0000 0.0000 -201825.0996 0.0000 -201825.0996 -201825.0996 0.0000 10275.9816 -1491.2953 942428.8637 10275.9816 -1491.2953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.00103781 5.8301e-05 DU -54.1745 0.223526 DUDX -104037 -138.671 5722.03 PRESSURE: 1001 10463.7 39.34 50.1657 37.9668 10845 120.415 10.5479 105.485 9520.48 GPRESSURE: 1001 -1361.14 -32.4987 33.0847 -41.8348 -1395.17 123.504 23.0072 104.906 -1715.75 ENERGY: 1001 511.1439 4925.9870 12861.7695 40.7879 -227920.6875 7706.1320 49.5539 0.0000 0.0000 -201825.3134 0.0000 -201825.3134 -201825.3134 0.0000 10276.4120 -1490.6862 942428.8637 10276.4120 -1490.6862 LINE MINIMIZER BRACKET: DX 0.00103781 5.8301e-06 DU -54.1745 0.00973555 DUDX -104037 -138.671 447.078 PRESSURE: 1002 10463.7 39.3461 50.1453 37.972 10845 120.353 10.5274 105.425 9520.68 GPRESSURE: 1002 -1361.22 -32.4804 33.061 -41.8277 -1395.14 123.438 22.9663 104.83 -1715.51 ENERGY: 1002 510.9481 4925.9559 12861.7728 40.7881 -227920.4060 7706.1034 49.5540 0.0000 0.0000 -201825.2837 0.0000 -201825.2837 -201825.2837 0.0000 10276.4602 -1490.6206 942428.8637 10276.4602 -1490.6206 LINE MINIMIZER BRACKET: DX 0.00103781 5.8301e-07 DU -54.1745 0.0395082 DUDX -104037 -138.671 -80.3558 PRESSURE: 1003 10463.6 39.3489 50.1466 37.9753 10845 120.348 10.529 105.42 9520.7 GPRESSURE: 1003 -1361.23 -32.4767 33.062 -41.8252 -1395.14 123.432 22.9646 104.823 -1715.49 ENERGY: 1003 510.9264 4925.9524 12861.7732 40.7882 -227920.4127 7706.0974 49.5540 0.0000 0.0000 -201825.3210 0.0000 -201825.3210 -201825.3210 0.0000 10276.4601 -1490.6184 942428.8637 10276.4601 -1490.6184 LINE MINIMIZER REDUCING GRADIENT FROM 107180 TO 107.18 PRESSURE: 1004 10475.5 41.4467 21.9537 40.0379 10890.3 112.878 -17.7215 97.6266 9570.92 GPRESSURE: 1004 -1368.54 -26.7187 2.34002 -38.7246 -1361.41 115.536 -13.7454 98.0301 -1675.22 ENERGY: 1004 521.1268 4942.1150 12859.7417 41.2847 -228003.0978 7707.3194 49.4926 0.0000 0.0000 -201882.0176 0.0000 -201882.0176 -201882.0176 0.0000 10312.2454 -1468.3891 942428.8637 10312.2454 -1468.3891 PRESSURE: 1005 10484.5 41.741 -4.07801 40.2944 10928.8 107.842 -43.8096 92.2674 9614.84 GPRESSURE: 1005 -1380.46 -23.2399 -27.7643 -37.5384 -1335.1 109.361 -49.6244 93.0848 -1640.83 ENERGY: 1005 671.4792 5010.1435 12859.4722 43.5394 -228061.9474 7728.8371 49.4886 0.0000 0.0000 -201698.9874 0.0000 -201698.9874 -201698.9874 0.0000 10342.6943 -1452.1309 942428.8637 10342.6943 -1452.1309 LINE MINIMIZER BRACKET: DX 0.00163699 0.00163699 DU -56.6966 183.03 DUDX -107180 38169.1 185750 PRESSURE: 1006 10472.7 41.0747 29.1354 39.6757 10879.1 114.61 -10.5254 99.4425 9558.39 GPRESSURE: 1006 -1366.12 -28.0117 10.3275 -39.3624 -1369.47 117.46 -4.18991 99.6391 -1685.17 ENERGY: 1006 504.9028 4932.8389 12860.1039 40.9863 -227983.6892 7705.1590 49.5031 0.0000 0.0000 -201890.1951 0.0000 -201890.1951 -201890.1951 0.0000 10303.4226 -1473.5841 942428.8637 10303.4226 -1473.5841 LINE MINIMIZER BRACKET: DX 0.00120787 0.000429115 DU -64.8742 8.17753 DUDX -107180 -175.563 38169.1 PRESSURE: 1007 10473 41.1175 28.4093 39.7169 10880.3 114.424 -11.254 99.2485 9559.67 GPRESSURE: 1007 -1366.34 -27.8759 9.52358 -39.2934 -1368.63 117.255 -5.14751 99.4695 -1684.15 ENERGY: 1007 506.0913 4933.6041 12860.0623 41.0107 -227985.6963 7705.3194 49.5019 0.0000 0.0000 -201890.1067 0.0000 -201890.1067 -201890.1067 0.0000 10304.3249 -1473.0421 942428.8637 10304.3249 -1473.0421 LINE MINIMIZER BRACKET: DX 0.00120787 4.29115e-05 DU -64.8742 0.0884638 DUDX -107180 -175.563 3648.32 PRESSURE: 1008 10472.8 41.0836 29.0643 39.6833 10879.3 114.59 -10.5974 99.4226 9558.52 GPRESSURE: 1008 -1366.14 -27.9929 10.247 -39.3514 -1369.38 117.438 -4.28383 99.6214 -1685.07 ENERGY: 1008 505.0173 4932.9138 12860.0997 40.9887 -227983.8991 7705.1681 49.5030 0.0000 0.0000 -201890.2085 0.0000 -201890.2085 -201890.2085 0.0000 10303.5115 -1473.5322 942428.8637 10303.5115 -1473.5322 LINE MINIMIZER BRACKET: DX 4.29115e-06 3.86204e-05 DU -0.0133114 0.101775 DUDX -175.563 206.58 3648.32 PRESSURE: 1009 10472.8 41.0807 29.0755 39.6803 10879.2 114.592 -10.5857 99.4244 9558.5 GPRESSURE: 1009 -1366.13 -27.9962 10.2598 -39.3538 -1369.39 117.44 -4.26912 99.6226 -1685.08 ENERGY: 1009 505.0058 4932.9063 12860.1001 40.9884 -227983.8656 7705.1715 49.5030 0.0000 0.0000 -201890.1903 0.0000 -201890.1903 -201890.1903 0.0000 10303.5052 -1473.5344 942428.8637 10303.5052 -1473.5344 LINE MINIMIZER BRACKET: DX 4.29115e-07 3.86204e-05 DU -0.018144 0.101775 DUDX 168.37 206.58 3648.32 PRESSURE: 1010 10472.8 41.0838 29.0646 39.6833 10879.3 114.59 -10.5975 99.422 9558.52 GPRESSURE: 1010 -1366.14 -27.9927 10.2472 -39.3513 -1369.38 117.438 -4.28385 99.6209 -1685.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 505.0173 4932.9138 12860.0997 40.9887 -227983.8968 7705.1682 49.5030 0.0000 0.0000 -201890.2062 0.0000 -201890.2062 -201890.2062 0.0000 10303.5114 -1473.5322 942428.8637 10303.5114 -1473.5322 LINE MINIMIZER REDUCING GRADIENT FROM 89600.8 TO 89.6008 PRESSURE: 1011 10495.6 51.8673 47.2718 50.4174 10873.9 125.654 7.54229 110.184 9559.73 GPRESSURE: 1011 -1354.12 -10.6317 30.5551 -24.3518 -1391.5 127.138 17.593 111.968 -1686.28 ENERGY: 1011 554.0697 4944.9430 12858.4380 41.4458 -228083.9872 7721.7278 49.4746 0.0000 0.0000 -201913.8884 0.0000 -201913.8884 -201913.8884 0.0000 10309.7254 -1477.3019 942428.8637 10309.7254 -1477.3019 PRESSURE: 1012 10513.6 60.2452 65.8828 58.746 10857.9 139.925 26.0831 124.153 9551.35 GPRESSURE: 1012 -1348.15 3.81921 50.0644 -11.8504 -1424.43 139.165 38.871 126.81 -1695.42 ENERGY: 1012 814.0685 5022.0120 12858.5483 42.9315 -228155.0075 7763.7336 49.5522 0.0000 0.0000 -201604.1615 0.0000 -201604.1615 -201604.1615 0.0000 10307.6260 -1489.3336 942428.8637 10307.6260 -1489.3336 LINE MINIMIZER BRACKET: DX 0.00210545 0.00210545 DU -23.6822 309.727 DUDX -89600.8 67504 227177 PRESSURE: 1013 10486.5 47.5359 39.4051 46.1072 10877.6 120.551 -0.294914 105.21 9560.47 GPRESSURE: 1013 -1358.44 -17.7158 21.9218 -30.4828 -1380.57 122.747 8.29107 106.386 -1684.68 ENERGY: 1013 507.1829 4931.8510 12858.9335 41.1250 -228044.5498 7711.7741 49.4737 0.0000 0.0000 -201944.2096 0.0000 -201944.2096 -201944.2096 0.0000 10308.1681 -1474.5657 942428.8637 10308.1681 -1474.5657 LINE MINIMIZER BRACKET: DX 0.00120308 0.000902364 DU -54.0034 30.3212 DUDX -89600.8 -154.043 67504 PRESSURE: 1014 10487.4 47.9829 40.1877 46.5523 10877.3 121.033 0.484786 105.68 9560.47 GPRESSURE: 1014 -1357.97 -16.9898 22.7917 -29.858 -1381.58 123.167 9.22572 106.922 -1684.77 ENERGY: 1014 510.1259 4932.6223 12858.8693 41.1486 -228048.7479 7712.5681 49.4730 0.0000 0.0000 -201943.9409 0.0000 -201943.9409 -201943.9409 0.0000 10308.3909 -1474.7712 942428.8637 10308.3909 -1474.7712 LINE MINIMIZER BRACKET: DX 0.00120308 9.02364e-05 DU -54.0034 0.268748 DUDX -89600.8 -154.043 6587.63 PRESSURE: 1015 10486.6 47.5801 39.4805 46.1522 10877.5 120.597 -0.219675 105.255 9560.47 GPRESSURE: 1015 -1358.39 -17.6439 22.0075 -30.4198 -1380.67 122.786 8.37975 106.44 -1684.68 ENERGY: 1015 507.4597 4931.9228 12858.9270 41.1272 -228044.9478 7711.8495 49.4737 0.0000 0.0000 -201944.1880 0.0000 -201944.1880 -201944.1880 0.0000 10308.1940 -1474.5824 942428.8637 10308.1940 -1474.5824 LINE MINIMIZER BRACKET: DX 0.00120308 9.02364e-06 DU -54.0034 0.021575 DUDX -89600.8 -154.043 519.605 PRESSURE: 1016 10486.5 47.5387 39.4111 46.1096 10877.6 120.552 -0.289559 105.212 9560.46 GPRESSURE: 1016 -1358.44 -17.7119 21.9294 -30.4801 -1380.58 122.746 8.29769 106.389 -1684.69 ENERGY: 1016 507.2104 4931.8581 12858.9329 41.1252 -228044.6013 7711.7793 49.4737 0.0000 0.0000 -201944.2217 0.0000 -201944.2217 -201944.2217 0.0000 10308.1678 -1474.5694 942428.8637 10308.1678 -1474.5694 LINE MINIMIZER BRACKET: DX 9.02364e-07 8.12128e-06 DU -0.0120598 0.0336348 DUDX -154.043 -86.8682 519.605 LINE MINIMIZER REDUCING GRADIENT FROM 104090 TO 104.09 PRESSURE: 1017 10444.6 27.2704 40.2918 25.7472 10850 115.058 0.701807 99.4624 9531.13 GPRESSURE: 1017 -1400.89 -41.5828 14.106 -52.5686 -1417.44 111.885 16.3387 107.469 -1712.97 ENERGY: 1017 556.3224 4937.4015 12856.8901 40.8641 -228143.0542 7729.7474 49.4177 0.0000 0.0000 -201972.4109 0.0000 -201972.4109 -201972.4109 0.0000 10275.2371 -1510.4336 942428.8637 10275.2371 -1510.4336 PRESSURE: 1018 10397.9 3.71391 42.7467 2.09469 10811.3 113.864 3.27026 98.012 9494.9 GPRESSURE: 1018 -1448.99 -69.1015 5.97772 -77.7318 -1465.76 104.144 24.0874 111.801 -1746.23 ENERGY: 1018 818.4536 5006.3798 12856.2640 41.5695 -228208.7796 7775.9043 49.4161 0.0000 0.0000 -201660.7924 0.0000 -201660.7924 -201660.7924 0.0000 10234.7158 -1553.6602 942428.8637 10234.7158 -1553.6602 LINE MINIMIZER BRACKET: DX 0.00188561 0.00188561 DU -28.1893 311.619 DUDX -104090 74610.7 256305 PRESSURE: 1019 10462.7 36.0936 39.7114 34.6093 10862.9 116.862 0.0765617 101.372 9544.29 GPRESSURE: 1019 -1382.44 -31.1908 17.3811 -43.0094 -1400.57 116.086 13.0153 106.629 -1700.46 ENERGY: 1019 509.9791 4927.3554 12857.5705 40.8546 -228105.9921 7719.1173 49.4345 0.0000 0.0000 -202001.6806 0.0000 -202001.6806 -202001.6806 0.0000 10289.9597 -1494.4918 942428.8637 10289.9597 -1494.4918 LINE MINIMIZER BRACKET: DX 0.00110018 0.000785427 DU -57.459 29.2697 DUDX -104090 -207.429 74610.7 PRESSURE: 1020 10460.9 35.2336 39.7511 33.745 10861.7 116.652 0.120318 101.152 9543.04 GPRESSURE: 1020 -1386.67 -30.7028 15.8396 -43.1672 -1404.61 114.98 10.5152 107.443 -1702.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 512.9491 4927.8619 12857.4915 40.8480 -228109.9076 7719.9732 49.4324 0.0000 0.0000 -202001.3515 0.0000 -202001.3515 -202001.3515 0.0000 10288.5542 -1497.8702 942428.8637 10288.5542 -1497.8702 LINE MINIMIZER BRACKET: DX 0.00110018 7.85427e-05 DU -57.459 0.329113 DUDX -104090 -207.429 7247.07 PRESSURE: 1021 10462.5 36.002 39.7131 34.5172 10862.8 116.842 0.0786274 101.351 9544.17 GPRESSURE: 1021 -1385.05 -29.7989 16.1356 -42.3327 -1403.18 115.373 10.2155 107.389 -1701.25 ENERGY: 1021 510.2595 4927.4011 12857.5625 40.8539 -228106.3915 7719.2026 49.4342 0.0000 0.0000 -202001.6777 0.0000 -202001.6777 -202001.6777 0.0000 10289.8194 -1496.4948 942428.8637 10289.8194 -1496.4948 LINE MINIMIZER BRACKET: DX 0.00110018 7.85427e-06 DU -57.459 0.00290157 DUDX -104090 -207.429 538.066 PRESSURE: 1022 10462.6 36.0761 39.7158 34.5918 10862.9 116.86 0.080414 101.369 9544.28 GPRESSURE: 1022 -1384.9 -29.7109 16.1714 -42.2476 -1403.05 115.41 10.1919 107.386 -1701.14 ENERGY: 1022 510.0293 4927.3636 12857.5690 40.8545 -228106.0303 7719.1310 49.4344 0.0000 0.0000 -202001.6485 0.0000 -202001.6485 -202001.6485 0.0000 10289.9391 -1496.3644 942428.8637 10289.9391 -1496.3644 LINE MINIMIZER BRACKET: DX 0.00110018 1.41214e-06 DU -57.459 0.0321683 DUDX -104090 -207.429 -73.6301 PRESSURE: 1023 10462.7 36.0934 39.7116 34.6093 10862.9 116.862 0.0765923 101.372 9544.29 GPRESSURE: 1023 -1384.87 -29.691 16.1727 -42.2307 -1403.03 115.416 10.1831 107.383 -1701.13 ENERGY: 1023 509.9791 4927.3554 12857.5705 40.8546 -228105.9951 7719.1171 49.4345 0.0000 0.0000 -202001.6839 0.0000 -202001.6839 -202001.6839 0.0000 10289.9608 -1496.3407 942428.8637 10289.9608 -1496.3407 LINE MINIMIZER REDUCING GRADIENT FROM 106276 TO 106.276 PRESSURE: 1024 10476.3 38.0266 30.9512 36.4732 10851.4 128.569 -8.51394 112.761 9535.66 GPRESSURE: 1024 -1366.53 -30.4392 -3.08464 -47.1685 -1410.5 118.98 -3.89747 119.42 -1713.53 ENERGY: 1024 544.8097 4937.5525 12854.6937 40.9769 -228208.5991 7738.7577 49.3892 0.0000 0.0000 -202042.4194 0.0000 -202042.4194 -202042.4194 0.0000 10287.7556 -1496.8537 942428.8637 10287.7556 -1496.8537 PRESSURE: 1025 10487.1 37.4858 22.4881 35.864 10829.6 143.703 -16.8076 127.576 9521.27 GPRESSURE: 1025 -1351 -34.0056 -22.6842 -54.5703 -1427.16 125.692 -18.098 134.617 -1729.58 ENERGY: 1025 757.4018 5003.8535 12853.3916 42.8873 -228280.6087 7784.7461 49.4433 0.0000 0.0000 -201788.8852 0.0000 -201788.8852 -201788.8852 0.0000 10279.3224 -1502.5819 942428.8637 10279.3224 -1502.5819 LINE MINIMIZER BRACKET: DX 0.00175196 0.00175196 DU -40.7355 253.534 DUDX -106276 60245.7 229874 PRESSURE: 1026 10471.7 37.6047 34.0614 36.0767 10856.8 123.968 -5.4651 108.274 9539.51 GPRESSURE: 1026 -1372.75 -29.8548 3.87931 -45.1117 -1406.65 117.367 1.18456 114.727 -1708.55 ENERGY: 1026 511.7346 4927.4069 12855.5511 40.7297 -228175.0600 7728.8601 49.3941 0.0000 0.0000 -202061.3835 0.0000 -202061.3835 -202061.3835 0.0000 10289.3411 -1495.9807 942428.8637 10289.3411 -1495.9807 LINE MINIMIZER BRACKET: DX 0.00111992 0.000632048 DU -59.6996 18.9641 DUDX -106276 -195.214 60245.7 PRESSURE: 1027 10472.2 37.6662 33.7438 36.135 10856.3 124.411 -5.77725 108.707 9539.16 GPRESSURE: 1027 -1372.1 -29.8919 3.18109 -45.2982 -1406.98 117.515 0.672738 115.182 -1709.02 ENERGY: 1027 514.0003 4928.0918 12855.4562 40.7441 -228178.5424 7729.7059 49.3930 0.0000 0.0000 -202061.1512 0.0000 -202061.1512 -202061.1512 0.0000 10289.2255 -1496.0296 942428.8637 10289.2255 -1496.0296 LINE MINIMIZER BRACKET: DX 0.00111992 6.32048e-05 DU -59.6996 0.232332 DUDX -106276 -195.214 5827.17 PRESSURE: 1028 10471.8 37.6182 34.0275 36.0901 10856.7 124.014 -5.49797 108.319 9539.47 GPRESSURE: 1028 -1372.68 -29.8523 3.80702 -45.1209 -1406.68 117.385 1.13467 114.778 -1708.59 ENERGY: 1028 511.9507 4927.4721 12855.5416 40.7311 -228175.3987 7728.9504 49.3939 0.0000 0.0000 -202061.3588 0.0000 -202061.3588 -202061.3588 0.0000 10289.3319 -1495.9824 942428.8637 10289.3319 -1495.9824 LINE MINIMIZER BRACKET: DX 0.00111992 6.32048e-06 DU -59.6996 0.0246878 DUDX -106276 -195.214 406.518 PRESSURE: 1029 10471.7 37.6083 34.0625 36.0805 10856.8 123.976 -5.46462 108.283 9539.51 GPRESSURE: 1029 -1372.73 -29.8509 3.87607 -45.1107 -1406.64 117.374 1.18307 114.736 -1708.54 ENERGY: 1029 511.7561 4927.4134 12855.5502 40.7299 -228175.0274 7728.8740 49.3940 0.0000 0.0000 -202061.3098 0.0000 -202061.3098 -202061.3098 0.0000 10289.3486 -1495.9717 942428.8637 10289.3486 -1495.9717 LINE MINIMIZER BRACKET: DX 0.00111992 6.32048e-07 DU -59.6996 0.0737119 DUDX -106276 -195.214 -135.446 PRESSURE: 1030 10471.7 37.6046 34.0615 36.0766 10856.8 123.967 -5.46494 108.274 9539.51 GPRESSURE: 1030 -1372.74 -29.855 3.87941 -45.1117 -1406.65 117.367 1.18474 114.728 -1708.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 511.7346 4927.4069 12855.5511 40.7297 -228175.0594 7728.8601 49.3941 0.0000 0.0000 -202061.3829 0.0000 -202061.3829 -202061.3829 0.0000 10289.3419 -1495.9799 942428.8637 10289.3419 -1495.9799 LINE MINIMIZER REDUCING GRADIENT FROM 103108 TO 103.108 PRESSURE: 1031 10453.2 34.8632 29.9086 33.2462 10880.6 117.732 -9.40891 101.705 9524.1 GPRESSURE: 1031 -1390.35 -24.2425 -0.49523 -48.946 -1381.83 108.922 -6.4203 103.536 -1738.79 ENERGY: 1031 528.2063 4940.0208 12853.3178 41.6998 -228271.9841 7751.8841 49.3500 0.0000 0.0000 -202107.5055 0.0000 -202107.5055 -202107.5055 0.0000 10285.9784 -1503.6572 942428.8637 10285.9784 -1503.6572 PRESSURE: 1032 10431.6 30.9452 27.5727 29.2397 10898.3 114.343 -11.5341 97.9816 9501.78 GPRESSURE: 1032 -1412.53 -20.0675 -5.06094 -53.7864 -1363.85 102.551 -13.9226 94.3524 -1774.9 ENERGY: 1032 701.3166 5005.1915 12852.6140 43.8435 -228340.7819 7798.9211 49.3738 0.0000 0.0000 -201889.5215 0.0000 -201889.5215 -201889.5215 0.0000 10277.2035 -1517.0916 942428.8637 10277.2035 -1517.0916 LINE MINIMIZER BRACKET: DX 0.00171699 0.00171699 DU -46.1226 217.984 DUDX -103108 49684.8 204701 PRESSURE: 1033 10459.6 35.8879 31.0351 34.2997 10873.6 119.448 -8.35043 103.53 9529.92 GPRESSURE: 1033 -1384.06 -25.9114 0.914923 -47.5891 -1389.07 111.455 -3.97747 106.966 -1728.25 ENERGY: 1033 505.6611 4930.1573 12853.8761 41.2560 -228243.5265 7741.9597 49.3568 0.0000 0.0000 -202121.2595 0.0000 -202121.2595 -202121.2595 0.0000 10287.7248 -1500.4592 942428.8637 10287.7248 -1500.4592 LINE MINIMIZER BRACKET: DX 0.00115976 0.000557226 DU -59.8766 13.754 DUDX -103108 -173.286 49684.8 PRESSURE: 1034 10459 35.79 30.9157 34.1995 10874.3 119.268 -8.46233 103.339 9529.37 GPRESSURE: 1034 -1384.68 -25.7403 0.776348 -47.7218 -1388.31 111.197 -4.22002 106.621 -1729.28 ENERGY: 1034 507.1719 4930.8927 12853.8131 41.2948 -228246.5357 7742.8387 49.3558 0.0000 0.0000 -202121.1687 0.0000 -202121.1687 -202121.1687 0.0000 10287.5704 -1500.7567 942428.8637 10287.5704 -1500.7567 LINE MINIMIZER BRACKET: DX 0.00115976 5.57226e-05 DU -59.8766 0.0907988 DUDX -103108 -173.286 4797.96 PRESSURE: 1035 10459.6 35.8777 31.0258 34.2889 10873.7 119.429 -8.35827 103.509 9529.86 GPRESSURE: 1035 -1384.14 -25.8937 0.904605 -47.6034 -1388.99 111.431 -3.99831 106.93 -1728.36 ENERGY: 1035 505.8047 4930.2283 12853.8698 41.2599 -228243.8731 7742.0402 49.3567 0.0000 0.0000 -202121.3135 0.0000 -202121.3135 -202121.3135 0.0000 10287.7010 -1500.4974 942428.8637 10287.7010 -1500.4974 LINE MINIMIZER BRACKET: DX 5.57226e-06 5.01504e-05 DU -0.0540569 0.144856 DUDX -173.286 323.608 4797.96 PRESSURE: 1036 10459.6 35.8742 31.0257 34.2861 10873.7 119.43 -8.35819 103.51 9529.86 GPRESSURE: 1036 -1384.14 -25.9005 0.905482 -47.6062 -1389 111.431 -3.99711 106.933 -1728.35 ENERGY: 1036 505.7903 4930.2212 12853.8704 41.2595 -228243.8631 7742.0275 49.3567 0.0000 0.0000 -202121.3375 0.0000 -202121.3375 -202121.3375 0.0000 10287.7005 -1500.4969 942428.8637 10287.7005 -1500.4969 LINE MINIMIZER BRACKET: DX 5.01504e-06 5.57226e-07 DU -0.0780331 0.0239761 DUDX -173.286 273.743 323.608 PRESSURE: 1037 10459.6 35.878 31.0285 34.2896 10873.7 119.433 -8.35524 103.513 9529.87 GPRESSURE: 1037 -1384.13 -25.8993 0.908076 -47.6014 -1389 111.435 -3.9923 106.939 -1728.34 ENERGY: 1037 505.7773 4930.2148 12853.8710 41.2591 -228243.8207 7742.0194 49.3567 0.0000 0.0000 -202121.3224 0.0000 -202121.3224 -202121.3224 0.0000 10287.7034 -1500.4916 942428.8637 10287.7034 -1500.4916 LINE MINIMIZER BRACKET: DX 5.01504e-07 5.57226e-07 DU -0.0151027 0.0239761 DUDX 229.146 273.743 323.608 PRESSURE: 1038 10459.6 35.8741 31.0257 34.2861 10873.7 119.43 -8.35812 103.51 9529.86 GPRESSURE: 1038 -1384.14 -25.9005 0.905497 -47.6062 -1389 111.431 -3.99703 106.933 -1728.35 ENERGY: 1038 505.7903 4930.2212 12853.8704 41.2595 -228243.8629 7742.0275 49.3567 0.0000 0.0000 -202121.3374 0.0000 -202121.3374 -202121.3374 0.0000 10287.7001 -1500.4973 942428.8637 10287.7001 -1500.4973 LINE MINIMIZER REDUCING GRADIENT FROM 90878.7 TO 90.8787 PRESSURE: 1039 10500.2 37.8338 39.2445 36.1148 10880.1 135.371 0.0433953 119.167 9575.36 GPRESSURE: 1039 -1345.64 -22.5413 7.15616 -50.939 -1392.15 127.11 12.2506 122.082 -1680.89 ENERGY: 1039 547.1039 4929.3075 12851.8939 40.7579 -228338.6716 7767.4999 49.3015 0.0000 0.0000 -202152.8069 0.0000 -202152.8069 -202152.8069 0.0000 10318.5700 -1472.8925 942428.8637 10318.5700 -1472.8925 PRESSURE: 1040 10537 37.9447 47.2154 36.0962 10877.3 153.129 8.1975 136.642 9613.12 GPRESSURE: 1040 -1315.35 -18.2112 11.7117 -58.9214 -1409.02 143.852 30.7862 144.215 -1635.09 TIMING: 1040 CPU: 4.46022, 0.00393419/step Wall: 4.46022, 0.00393419/step, 0.00104912 hours remaining, 255.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 762.5749 4979.3226 12851.3480 41.0070 -228407.3533 7814.0273 49.3097 0.0000 0.0000 -201909.7640 0.0000 -201909.7640 -201909.7640 0.0000 10342.4862 -1453.1534 942428.8637 10342.4862 -1453.1534 LINE MINIMIZER BRACKET: DX 0.00184388 0.00184388 DU -31.4696 243.043 DUDX -90878.7 57047.9 206922 PRESSURE: 1041 10485.1 37.3096 36.1006 35.6419 10878.8 129.026 -3.17105 112.931 9558.84 GPRESSURE: 1041 -1363.64 -20.3021 3.87205 -52.1489 -1394.6 120.895 8.91386 122.073 -1694.01 ENERGY: 1041 510.5755 4923.6341 12852.4862 40.8595 -228305.2316 7755.3739 49.3153 0.0000 0.0000 -202172.9871 0.0000 -202172.9871 -202172.9871 0.0000 10307.5690 -1484.0851 942428.8637 10307.5690 -1484.0851 LINE MINIMIZER BRACKET: DX 0.00113424 0.000709637 DU -51.6497 20.1802 DUDX -90878.7 -138.118 57047.9 PRESSURE: 1042 10486.7 37.371 36.4183 35.6979 10879 129.649 -2.84612 113.545 9560.54 GPRESSURE: 1042 -1362.19 -20.1889 4.11118 -52.2919 -1394.77 121.505 9.5396 122.663 -1692.23 ENERGY: 1042 513.0664 4923.8610 12852.4175 40.8443 -228308.6968 7756.4452 49.3135 0.0000 0.0000 -202172.7490 0.0000 -202172.7490 -202172.7490 0.0000 10308.7179 -1483.0630 942428.8637 10308.7179 -1483.0630 LINE MINIMIZER BRACKET: DX 0.00113424 7.09637e-05 DU -51.6497 0.238147 DUDX -90878.7 -138.118 5564.44 PRESSURE: 1043 10485.3 37.3146 36.1345 35.6467 10878.8 129.087 -3.13633 112.993 9559 GPRESSURE: 1043 -1363.5 -20.2926 3.89803 -52.1659 -1394.62 120.954 8.98095 122.133 -1693.84 ENERGY: 1043 510.8130 4923.6534 12852.4792 40.8579 -228305.5683 7755.4676 49.3151 0.0000 0.0000 -202172.9821 0.0000 -202172.9821 -202172.9821 0.0000 10307.6814 -1483.9850 942428.8637 10307.6814 -1483.9850 LINE MINIMIZER BRACKET: DX 0.00113424 7.09637e-06 DU -51.6497 0.00498178 DUDX -90878.7 -138.118 432.132 PRESSURE: 1044 10485.1 37.3112 36.1047 35.6432 10878.8 129.029 -3.16673 112.935 9558.85 GPRESSURE: 1044 -1363.63 -20.2987 3.8761 -52.1504 -1394.6 120.898 8.92183 122.078 -1694 ENERGY: 1044 510.5991 4923.6360 12852.4855 40.8594 -228305.2504 7755.3791 49.3153 0.0000 0.0000 -202172.9761 0.0000 -202172.9761 -202172.9761 0.0000 10307.5814 -1484.0742 942428.8637 10307.5814 -1484.0742 LINE MINIMIZER BRACKET: DX 0.00113424 7.09637e-07 DU -51.6497 0.0110153 DUDX -90878.7 -138.118 -81.0068 PRESSURE: 1045 10485.1 37.3098 36.1008 35.6419 10878.8 129.026 -3.17087 112.931 9558.84 GPRESSURE: 1045 -1363.64 -20.3019 3.87228 -52.1489 -1394.6 120.895 8.91407 122.073 -1694.01 ENERGY: 1045 510.5755 4923.6341 12852.4862 40.8595 -228305.2291 7755.3739 49.3153 0.0000 0.0000 -202172.9847 0.0000 -202172.9847 -202172.9847 0.0000 10307.5699 -1484.0842 942428.8637 10307.5699 -1484.0842 LINE MINIMIZER REDUCING GRADIENT FROM 105074 TO 105.074 PRESSURE: 1046 10483.7 22.8582 40.3324 21.0295 10880 126.297 1.21784 109.922 9579.82 GPRESSURE: 1046 -1376.83 -35.9642 2.26029 -73.6224 -1405.04 118.57 17.6555 117.501 -1677.17 ENERGY: 1046 526.6651 4929.7137 12850.8230 40.7515 -228403.8917 7779.8787 49.2660 0.0000 0.0000 -202226.7938 0.0000 -202226.7938 -202226.7938 0.0000 10314.5125 -1486.3458 942428.8637 10314.5125 -1486.3458 PRESSURE: 1047 10479.8 7.11329 45.518 5.12304 10874.2 125.69 6.56177 109.037 9596.18 GPRESSURE: 1047 -1392.92 -53.2774 0.466581 -96.4825 -1422.25 117.79 26.3648 114.288 -1663.61 ENERGY: 1047 668.4624 4981.5926 12850.5657 41.7285 -228477.5785 7823.9104 49.2802 0.0000 0.0000 -202062.0387 0.0000 -202062.0387 -202062.0387 0.0000 10316.7099 -1492.9283 942428.8637 10316.7099 -1492.9283 LINE MINIMIZER BRACKET: DX 0.00154132 0.00154132 DU -53.8091 164.755 DUDX -105074 35677.4 178688 PRESSURE: 1048 10484.3 26.6346 39.1654 24.8464 10880.4 126.783 0.0114038 110.48 9574.99 GPRESSURE: 1048 -1373.17 -31.8467 2.66931 -68.0587 -1401.71 119.006 15.4443 118.521 -1681.09 ENERGY: 1048 510.7358 4923.8396 12851.1115 40.6755 -228381.2836 7771.9545 49.2725 0.0000 0.0000 -202233.6942 0.0000 -202233.6942 -202233.6942 0.0000 10313.2428 -1485.3232 942428.8637 10313.2428 -1485.3232 LINE MINIMIZER BRACKET: DX 0.00115181 0.000389513 DU -60.7096 6.90044 DUDX -105074 -125.267 35677.4 PRESSURE: 1049 10484.3 26.2614 39.2698 24.4684 10880.4 126.732 0.119956 110.421 9575.49 GPRESSURE: 1049 -1373.53 -32.2531 2.62014 -68.6111 -1402.03 118.962 15.6541 118.419 -1680.68 ENERGY: 1049 511.9672 4924.2944 12851.0786 40.6800 -228383.6350 7772.6916 49.2716 0.0000 0.0000 -202233.6516 0.0000 -202233.6516 -202233.6516 0.0000 10313.3827 -1485.4138 942428.8637 10313.3827 -1485.4138 LINE MINIMIZER BRACKET: DX 0.00115181 3.89513e-05 DU -60.7096 0.0426514 DUDX -105074 -125.267 3445.69 PRESSURE: 1050 10484.3 26.5976 39.172 24.8094 10880.4 126.779 0.017383 110.476 9575.05 GPRESSURE: 1050 -1373.21 -31.8872 2.65995 -68.1131 -1401.74 119.005 15.4582 118.514 -1681.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 510.8553 4923.8838 12851.1081 40.6759 -228381.4695 7772.0295 49.2724 0.0000 0.0000 -202233.6444 0.0000 -202233.6444 -202233.6444 0.0000 10313.2629 -1485.3267 942428.8637 10313.2629 -1485.3267 LINE MINIMIZER BRACKET: DX 0.00115181 3.89513e-06 DU -60.7096 0.0498373 DUDX -105074 -125.267 231.938 PRESSURE: 1051 10484.3 26.6301 39.1629 24.8422 10880.4 126.783 0.00903201 110.479 9574.99 GPRESSURE: 1051 -1373.18 -31.8513 2.66572 -68.0645 -1401.72 119.007 15.4401 118.521 -1681.08 ENERGY: 1051 510.7477 4923.8440 12851.1111 40.6755 -228381.3022 7771.9576 49.2724 0.0000 0.0000 -202233.6937 0.0000 -202233.6937 -202233.6937 0.0000 10313.2437 -1485.3248 942428.8637 10313.2437 -1485.3248 LINE MINIMIZER BRACKET: DX 0.00115181 3.89513e-07 DU -60.7096 0.000559411 DUDX -105074 -125.267 -89.4733 PRESSURE: 1052 10484.3 26.6346 39.1654 24.8465 10880.4 126.783 0.0114774 110.479 9574.99 GPRESSURE: 1052 -1373.17 -31.8466 2.66941 -68.0587 -1401.71 119.006 15.4444 118.521 -1681.09 ENERGY: 1052 510.7358 4923.8397 12851.1115 40.6755 -228381.2836 7771.9545 49.2725 0.0000 0.0000 -202233.6942 0.0000 -202233.6942 -202233.6942 0.0000 10313.2434 -1485.3225 942428.8637 10313.2434 -1485.3225 LINE MINIMIZER REDUCING GRADIENT FROM 95595.1 TO 95.5951 PRESSURE: 1053 10509.3 37.8 40.4676 35.8767 10904.2 139.943 1.47368 123.345 9555.53 GPRESSURE: 1053 -1361.12 -19.016 -0.586031 -57.5644 -1387.55 134.941 16.526 129.276 -1721 ENERGY: 1053 525.6502 4932.6952 12850.1920 40.9782 -228477.4733 7799.4668 49.2350 0.0000 0.0000 -202279.2560 0.0000 -202279.2560 -202279.2560 0.0000 10322.9971 -1489.8866 942428.8637 10322.9971 -1489.8866 PRESSURE: 1054 10532.1 48.2391 42.0804 46.1798 10920.2 155.079 3.24603 138.188 9530.15 GPRESSURE: 1054 -1351.14 -7.02576 -4.03603 -47.5468 -1380.51 152.342 17.5249 141.403 -1765.92 ENERGY: 1054 676.2523 4984.3462 12850.5951 42.2755 -228549.4925 7845.8742 49.2359 0.0000 0.0000 -202100.9133 0.0000 -202100.9133 -202100.9133 0.0000 10327.4680 -1499.1894 942428.8637 10327.4680 -1499.1894 LINE MINIMIZER BRACKET: DX 0.00163756 0.00163756 DU -45.5617 178.343 DUDX -95595.1 40218.4 177802 PRESSURE: 1055 10502.2 34.5802 40.0424 32.6966 10898 135.846 1.002 119.335 9561.94 GPRESSURE: 1055 -1364.42 -22.7239 0.382018 -60.6083 -1390.93 130.073 16.2138 125.958 -1708.63 ENERGY: 1055 507.1032 4925.6168 12850.3271 40.7833 -228451.5150 7789.4952 49.2421 0.0000 0.0000 -202288.9473 0.0000 -202288.9473 -202288.9473 0.0000 10320.7104 -1487.9893 942428.8637 10320.7104 -1487.9893 LINE MINIMIZER BRACKET: DX 0.00115359 0.000483969 DU -55.253 9.69131 DUDX -95595.1 -120.56 40218.4 PRESSURE: 1056 10502.9 34.9048 40.0844 33.0169 10898.7 136.245 1.04768 119.726 9561.32 GPRESSURE: 1056 -1364.07 -22.349 0.28598 -60.3007 -1390.56 130.551 16.2447 126.282 -1709.84 ENERGY: 1056 508.4240 4926.1554 12850.3084 40.7989 -228454.1721 7790.4207 49.2412 0.0000 0.0000 -202288.8235 0.0000 -202288.8235 -202288.8235 0.0000 10320.9632 -1488.1577 942428.8637 10320.9632 -1488.1577 LINE MINIMIZER BRACKET: DX 0.00115359 4.83969e-05 DU -55.253 0.123746 DUDX -95595.1 -120.56 3904.15 PRESSURE: 1057 10502.2 34.6172 40.0441 32.7328 10898.1 135.883 1.00312 119.372 9561.88 GPRESSURE: 1057 -1364.38 -22.6815 0.369147 -60.5718 -1390.9 130.12 16.2144 125.989 -1708.75 ENERGY: 1057 507.2300 4925.6689 12850.3251 40.7848 -228451.8002 7789.5867 49.2420 0.0000 0.0000 -202288.9626 0.0000 -202288.9626 -202288.9626 0.0000 10320.7337 -1488.0088 942428.8637 10320.7337 -1488.0088 LINE MINIMIZER BRACKET: DX 4.83969e-06 4.35572e-05 DU -0.0153374 0.139083 DUDX -120.56 281.696 3904.15 PRESSURE: 1058 10502.2 34.6136 40.0425 32.7298 10898.1 135.879 1.00194 119.368 9561.88 GPRESSURE: 1058 -1364.38 -22.6854 0.368031 -60.5739 -1390.9 130.115 16.2147 125.984 -1708.74 ENERGY: 1058 507.2172 4925.6637 12850.3253 40.7847 -228451.7592 7789.5769 49.2420 0.0000 0.0000 -202288.9493 0.0000 -202288.9493 -202288.9493 0.0000 10320.7319 -1488.0065 942428.8637 10320.7319 -1488.0065 LINE MINIMIZER BRACKET: DX 4.83969e-07 4.35572e-05 DU -0.013322 0.139083 DUDX 241.571 281.696 3904.15 PRESSURE: 1059 10502.2 34.6171 40.0441 32.7327 10898.1 135.883 1.00303 119.372 9561.88 GPRESSURE: 1059 -1364.38 -22.6816 0.369099 -60.5719 -1390.9 130.12 16.2143 125.989 -1708.75 ENERGY: 1059 507.2300 4925.6689 12850.3251 40.7848 -228451.8007 7789.5867 49.2420 0.0000 0.0000 -202288.9631 0.0000 -202288.9631 -202288.9631 0.0000 10320.7336 -1488.0089 942428.8637 10320.7336 -1488.0089 LINE MINIMIZER REDUCING GRADIENT FROM 101042 TO 101.042 PRESSURE: 1060 10493.6 27.1498 42.5992 25.0797 10903 136.479 3.62685 119.648 9584.29 GPRESSURE: 1060 -1386.84 -27.603 -4.16628 -67.0664 -1397.09 131.509 16.2035 118.892 -1693.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 525.1931 4931.6606 12848.6499 40.6127 -228546.1786 7818.3781 49.1958 0.0000 0.0000 -202332.4883 0.0000 -202332.4883 -202332.4883 0.0000 10326.9375 -1492.3835 942428.8637 10326.9375 -1492.3835 PRESSURE: 1061 10483.6 18.5123 46.0111 16.2546 10901 138.528 7.10933 121.378 9600.12 GPRESSURE: 1061 -1409.33 -33.7713 -7.86813 -73.8114 -1410.97 135.196 15.572 113.965 -1681.77 ENERGY: 1061 677.2266 4978.1100 12848.0919 41.2375 -228616.8540 7866.2392 49.2024 0.0000 0.0000 -202156.7464 0.0000 -202156.7464 -202156.7464 0.0000 10328.2125 -1500.6924 942428.8637 10328.2125 -1500.6924 LINE MINIMIZER BRACKET: DX 0.00150619 0.00150619 DU -43.5253 175.742 DUDX -101042 43466.6 189995 PRESSURE: 1062 10496.3 29.5293 41.7292 27.5146 10902.3 136.145 2.73586 119.41 9578.29 GPRESSURE: 1062 -1380.36 -26.0439 -3.05882 -65.268 -1394.16 130.515 16.4174 120.463 -1697.57 ENERGY: 1062 505.7071 4925.6055 12849.0356 40.5802 -228520.3049 7807.8518 49.2041 0.0000 0.0000 -202342.3207 0.0000 -202342.3207 -202342.3207 0.0000 10325.6312 -1490.6948 942428.8637 10325.6312 -1490.6948 LINE MINIMIZER BRACKET: DX 0.00105383 0.000452357 DU -53.3576 9.83235 DUDX -101042 -164.548 43466.6 PRESSURE: 1063 10496.1 29.2922 41.8063 27.2716 10902.4 136.165 2.81541 119.422 9578.92 GPRESSURE: 1063 -1381 -26.1978 -3.17672 -65.4467 -1394.42 130.603 16.3897 120.299 -1697.1 ENERGY: 1063 507.1108 4926.0456 12848.9925 40.5802 -228522.9769 7808.8379 49.2031 0.0000 0.0000 -202342.2068 0.0000 -202342.2068 -202342.2068 0.0000 10325.7851 -1490.8425 942428.8637 10325.7851 -1490.8425 LINE MINIMIZER BRACKET: DX 0.00105383 4.52357e-05 DU -53.3576 0.113846 DUDX -101042 -164.548 4187.09 PRESSURE: 1064 10496.3 29.5051 41.7331 27.49 10902.3 136.144 2.74064 119.409 9578.36 GPRESSURE: 1064 -1380.42 -26.0604 -3.07357 -65.2863 -1394.19 130.521 16.4123 120.444 -1697.51 ENERGY: 1064 505.8420 4925.6479 12849.0312 40.5802 -228520.5455 7807.9541 49.2040 0.0000 0.0000 -202342.2862 0.0000 -202342.2862 -202342.2862 0.0000 10325.6505 -1490.7060 942428.8637 10325.6505 -1490.7060 LINE MINIMIZER BRACKET: DX 0.00105383 4.52357e-06 DU -53.3576 0.034503 DUDX -101042 -164.548 270.101 PRESSURE: 1065 10496.3 29.523 41.7231 27.5083 10902.3 136.144 2.7311 119.41 9578.29 GPRESSURE: 1065 -1380.36 -26.0499 -3.06657 -65.2735 -1394.17 130.513 16.4117 120.461 -1697.57 ENERGY: 1065 505.7205 4925.6097 12849.0351 40.5802 -228520.3473 7807.8574 49.2041 0.0000 0.0000 -202342.3401 0.0000 -202342.3401 -202342.3401 0.0000 10325.6296 -1490.6994 942428.8637 10325.6296 -1490.6994 LINE MINIMIZER BRACKET: DX 4.52357e-07 4.07121e-06 DU -0.0194514 0.0539544 DUDX -164.548 -121.261 270.101 PRESSURE: 1066 10496.3 29.5219 41.7238 27.5073 10902.3 136.142 2.73186 119.407 9578.3 GPRESSURE: 1066 -1380.37 -26.0498 -3.06871 -65.2739 -1394.16 130.512 16.4111 120.457 -1697.56 ENERGY: 1066 505.7326 4925.6135 12849.0348 40.5802 -228520.3420 7807.8708 49.2041 0.0000 0.0000 -202342.3061 0.0000 -202342.3061 -202342.3061 0.0000 10325.6360 -1490.6962 942428.8637 10325.6360 -1490.6962 LINE MINIMIZER BRACKET: DX 4.52357e-07 4.07121e-07 DU -0.0194514 0.0340656 DUDX -164.548 -121.261 -82.379 PRESSURE: 1067 10496.3 29.523 41.723 27.5084 10902.3 136.144 2.73111 119.41 9578.29 GPRESSURE: 1067 -1380.36 -26.05 -3.06666 -65.2735 -1394.17 130.513 16.4117 120.461 -1697.57 ENERGY: 1067 505.7205 4925.6097 12849.0351 40.5802 -228520.3471 7807.8574 49.2041 0.0000 0.0000 -202342.3400 0.0000 -202342.3400 -202342.3400 0.0000 10325.6296 -1490.6994 942428.8637 10325.6296 -1490.6994 LINE MINIMIZER REDUCING GRADIENT FROM 99360.5 TO 99.3605 PRESSURE: 1068 10489.1 28.4306 42.8502 26.1448 10900 133.74 3.97441 116.688 9575.81 GPRESSURE: 1068 -1385.81 -24.468 -5.48153 -69.3191 -1397.58 130.379 13.7665 106.584 -1696.28 ENERGY: 1068 518.3560 4920.9042 12846.6365 40.4677 -228618.8033 7842.8269 49.1568 0.0000 0.0000 -202400.4553 0.0000 -202400.4553 -202400.4553 0.0000 10321.6394 -1493.2258 942428.8637 10321.6394 -1493.2258 PRESSURE: 1069 10481 26.6351 44.1666 24.0781 10892.9 132.948 5.40834 115.579 9569.76 GPRESSURE: 1069 -1391.72 -23.6123 -8.58629 -73.6778 -1405.32 131.454 10.5457 93.6968 -1697.82 ENERGY: 1069 636.3933 4952.3334 12845.2616 40.9778 -228693.4182 7897.3932 49.1589 0.0000 0.0000 -202271.9000 0.0000 -202271.9000 -202271.9000 0.0000 10314.5416 -1498.2859 942428.8637 10314.5416 -1498.2859 LINE MINIMIZER BRACKET: DX 0.00151347 0.00151347 DU -58.1153 128.555 DUDX -99360.5 22845.6 147325 PRESSURE: 1070 10490.5 28.6884 42.6197 26.4537 10900.8 134.059 3.72225 117.067 9576.57 GPRESSURE: 1070 -1384.7 -24.708 -4.99195 -68.5303 -1396.59 130.298 14.2963 109.094 -1696.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 508.0040 4919.0363 12847.0059 40.4404 -228602.2220 7834.9168 49.1619 0.0000 0.0000 -202403.6568 0.0000 -202403.6568 -202403.6568 0.0000 10322.6528 -1492.5232 942428.8637 10322.6528 -1492.5232 LINE MINIMIZER BRACKET: DX 0.00123119 0.000282281 DU -61.3168 3.20153 DUDX -99360.5 -126.88 22845.6 PRESSURE: 1071 10490.4 28.662 42.6389 26.422 10900.8 134.024 3.74381 117.025 9576.51 GPRESSURE: 1071 -1384.82 -24.6847 -5.04319 -68.6101 -1396.68 130.303 14.2425 108.841 -1696.27 ENERGY: 1071 508.8740 4919.1660 12846.9673 40.4421 -228603.9033 7835.6773 49.1613 0.0000 0.0000 -202403.6153 0.0000 -202403.6153 -202403.6153 0.0000 10322.5572 -1492.5887 942428.8637 10322.5572 -1492.5887 LINE MINIMIZER BRACKET: DX 0.00123119 2.82281e-05 DU -61.3168 0.0415572 DUDX -99360.5 -126.88 2164.81 PRESSURE: 1072 10490.5 28.6859 42.6194 26.4493 10900.8 134.053 3.72148 117.06 9576.56 GPRESSURE: 1072 -1384.72 -24.7049 -4.99852 -68.5381 -1396.59 130.296 14.2887 109.067 -1696.28 ENERGY: 1072 508.0893 4919.0487 12847.0020 40.4405 -228602.3965 7834.9932 49.1619 0.0000 0.0000 -202403.6609 0.0000 -202403.6609 -202403.6609 0.0000 10322.6418 -1492.5312 942428.8637 10322.6418 -1492.5312 LINE MINIMIZER BRACKET: DX 2.82281e-06 2.54052e-05 DU -0.00410469 0.0456619 DUDX -126.88 102.286 2164.81 PRESSURE: 1073 10490.5 28.686 42.6184 26.4493 10900.8 134.056 3.72088 117.063 9576.56 GPRESSURE: 1073 -1384.72 -24.7055 -4.99956 -68.5378 -1396.59 130.297 14.2888 109.071 -1696.28 ENERGY: 1073 508.0808 4919.0475 12847.0024 40.4405 -228602.3798 7834.9838 49.1619 0.0000 0.0000 -202403.6630 0.0000 -202403.6630 -202403.6630 0.0000 10322.6436 -1492.5300 942428.8637 10322.6436 -1492.5300 LINE MINIMIZER BRACKET: DX 2.54052e-06 2.82281e-07 DU -0.00616213 0.00205744 DUDX -126.88 79.2617 102.286 LINE MINIMIZER REDUCING GRADIENT FROM 95991.5 TO 95.9915 PRESSURE: 1074 10497.7 23.3107 47.674 20.9229 10889.7 137.82 8.95483 120.482 9565.88 GPRESSURE: 1074 -1371.5 -27.927 2.33485 -74.6409 -1405.14 136.164 21.5788 115.288 -1709.47 ENERGY: 1074 524.9539 4919.3960 12843.8027 40.7361 -228703.4112 7871.2624 49.1113 0.0000 0.0000 -202454.1489 0.0000 -202454.1489 -202454.1489 0.0000 10317.7636 -1495.3672 942428.8637 10317.7636 -1495.3672 PRESSURE: 1075 10505.4 17.9987 53.163 15.458 10873.8 143.523 14.6214 125.838 9549.32 GPRESSURE: 1075 -1358.05 -31.2593 9.56476 -80.2856 -1417.82 143.074 28.7707 122.507 -1726.6 ENERGY: 1075 657.6336 4957.2081 12841.7167 41.8739 -228780.0432 7928.3617 49.1050 0.0000 0.0000 -202304.1441 0.0000 -202304.1441 -202304.1441 0.0000 10309.5070 -1500.8215 942428.8637 10309.5070 -1500.8215 LINE MINIMIZER BRACKET: DX 0.00155795 0.00155795 DU -50.4859 150.005 DUDX -95991.5 31512.6 161488 PRESSURE: 1076 10496 24.6576 46.3808 22.307 10892.9 136.7 7.61701 119.445 9569.1 GPRESSURE: 1076 -1374.69 -27.0918 0.521395 -73.1337 -1402.58 134.597 19.777 113.648 -1705.81 ENERGY: 1076 510.0268 4915.8311 12844.4893 40.5841 -228680.6947 7860.5238 49.1197 0.0000 0.0000 -202460.1200 0.0000 -202460.1200 -202460.1200 0.0000 10319.3366 -1494.3607 942428.8637 10319.3366 -1494.3607 LINE MINIMIZER BRACKET: DX 0.0011739 0.000384049 DU -56.457 5.9711 DUDX -95991.5 -147.914 31512.6 PRESSURE: 1077 10496.1 24.5203 46.5032 22.166 10892.6 136.807 7.74427 119.545 9568.8 GPRESSURE: 1077 -1374.37 -27.1776 0.694104 -73.287 -1402.83 134.751 19.9503 113.813 -1706.16 ENERGY: 1077 511.2024 4916.0845 12844.4176 40.5970 -228683.0437 7861.5403 49.1187 0.0000 0.0000 -202460.0831 0.0000 -202460.0831 -202460.0831 0.0000 10319.1873 -1494.4542 942428.8637 10319.1873 -1494.4542 LINE MINIMIZER BRACKET: DX 0.0011739 3.84049e-05 DU -56.457 0.0368443 DUDX -95991.5 -147.914 3009.09 PRESSURE: 1078 10496 24.6421 46.3945 22.2912 10892.9 136.71 7.6316 119.455 9569.06 GPRESSURE: 1078 -1374.67 -27.1017 0.540655 -73.1496 -1402.61 134.612 19.7944 113.664 -1705.85 ENERGY: 1078 510.1412 4915.8554 12844.4821 40.5854 -228680.9834 7860.6255 49.1196 0.0000 0.0000 -202460.1743 0.0000 -202460.1743 -202460.1743 0.0000 10319.3156 -1494.3767 942428.8637 10319.3156 -1494.3767 LINE MINIMIZER BRACKET: DX 3.84049e-06 3.45644e-05 DU -0.054304 0.0911484 DUDX -147.914 168.102 3009.09 PRESSURE: 1079 10496 24.6436 46.3945 22.2921 10892.9 136.71 7.63145 119.455 9569.07 GPRESSURE: 1079 -1374.67 -27.1014 0.539523 -73.1504 -1402.61 134.612 19.7938 113.663 -1705.85 ENERGY: 1079 510.1298 4915.8530 12844.4828 40.5852 -228680.9795 7860.6149 49.1196 0.0000 0.0000 -202460.1943 0.0000 -202460.1943 -202460.1943 0.0000 10319.3158 -1494.3772 942428.8637 10319.3158 -1494.3772 LINE MINIMIZER BRACKET: DX 3.45644e-06 3.84049e-07 DU -0.0742989 0.0199948 DUDX -147.914 136.179 168.102 PRESSURE: 1080 10496 24.6459 46.3929 22.2958 10892.9 136.707 7.62955 119.452 9569.07 GPRESSURE: 1080 -1374.31 -25.7791 -0.242346 -74.4932 -1401.2 135.377 18.5553 112.884 -1706.32 TIMING: 1080 CPU: 4.61638, 0.00390383/step Wall: 4.61638, 0.00390383/step, 0.000997646 hours remaining, 255.105469 MB of memory 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 510.1194 4915.8508 12844.4834 40.5851 -228680.9330 7860.6031 49.1196 0.0000 0.0000 -202460.1715 0.0000 -202460.1715 -202460.1715 0.0000 10319.3197 -1493.9453 942428.8637 10319.3197 -1493.9453 LINE MINIMIZER BRACKET: DX 3.45644e-07 3.84049e-07 DU -0.0228011 0.0199948 DUDX 107.86 136.179 168.102 PRESSURE: 1081 10496 24.6433 46.3948 22.2924 10892.9 136.71 7.63162 119.455 9569.06 GPRESSURE: 1081 -1374.31 -25.7811 -0.23983 -74.4963 -1401.21 135.38 18.5574 112.887 -1706.33 ENERGY: 1081 510.1298 4915.8530 12844.4828 40.5852 -228680.9776 7860.6147 49.1196 0.0000 0.0000 -202460.1926 0.0000 -202460.1926 -202460.1926 0.0000 10319.3154 -1493.9495 942428.8637 10319.3154 -1493.9495 LINE MINIMIZER REDUCING GRADIENT FROM 97952.4 TO 97.9524 PRESSURE: 1082 10535.1 33.5686 49.2757 31.0733 10910.1 146.086 10.5859 128.412 9605.9 GPRESSURE: 1082 -1338.3 -18.0214 6.27794 -67.5949 -1382.45 148.076 22.9228 129.172 -1675.7 ENERGY: 1082 536.8176 4922.7011 12841.0109 40.9964 -228785.0962 7901.1968 49.0666 0.0000 0.0000 -202493.3068 0.0000 -202493.3068 -202493.3068 0.0000 10350.3760 -1465.4836 942428.8637 10350.3760 -1465.4836 PRESSURE: 1083 10573.2 41.9834 52.9969 39.3424 10918.5 156.536 14.3813 138.441 9637.76 GPRESSURE: 1083 -1302.65 -10.7594 12.5736 -60.6553 -1371.53 161.262 27.0635 145.949 -1648.55 ENERGY: 1083 708.9181 4972.2133 12838.8017 42.5256 -228863.8403 7963.7461 49.0676 0.0000 0.0000 -202288.5679 0.0000 -202288.5679 -202288.5679 0.0000 10376.4975 -1440.9072 942428.8637 10376.4975 -1440.9072 LINE MINIMIZER BRACKET: DX 0.00153979 0.00153979 DU -33.1142 204.739 DUDX -97952.4 55290.4 211302 PRESSURE: 1084 10521.2 30.4489 48.1187 28.0051 10905 142.575 9.4026 125.051 9593.26 GPRESSURE: 1084 -1351.12 -20.7121 3.91796 -70.023 -1388.22 143.425 21.3362 123.236 -1686.28 ENERGY: 1084 510.4477 4915.3158 12842.1162 40.7203 -228750.5123 7884.2586 49.0795 0.0000 0.0000 -202508.5742 0.0000 -202508.5742 -202508.5742 0.0000 10339.8316 -1475.2034 942428.8637 10339.8316 -1475.2034 LINE MINIMIZER BRACKET: DX 0.000985494 0.000554298 DU -48.3816 15.2674 DUDX -97952.4 -177.784 55290.4 PRESSURE: 1085 10522.6 30.7665 48.2268 28.3177 10905.6 142.916 9.5135 125.377 9594.55 GPRESSURE: 1085 -1349.83 -20.4366 4.15171 -69.7779 -1387.59 143.883 21.4926 123.821 -1685.2 ENERGY: 1085 512.2361 4915.8048 12841.9984 40.7414 -228754.1176 7885.8319 49.0778 0.0000 0.0000 -202508.4272 0.0000 -202508.4272 -202508.4272 0.0000 10340.9176 -1474.2051 942428.8637 10340.9176 -1474.2051 LINE MINIMIZER BRACKET: DX 0.000985494 5.54298e-05 DU -48.3816 0.14697 DUDX -97952.4 -177.784 5351.09 PRESSURE: 1086 10521.4 30.4839 48.126 28.0396 10905.1 142.608 9.41049 125.083 9593.39 GPRESSURE: 1086 -1350.99 -20.6814 3.93735 -69.9947 -1388.14 143.469 21.3489 123.295 -1686.17 ENERGY: 1086 510.6181 4915.3622 12842.1044 40.7224 -228750.8827 7884.4184 49.0793 0.0000 0.0000 -202508.5780 0.0000 -202508.5780 -202508.5780 0.0000 10339.9415 -1475.1025 942428.8637 10339.9415 -1475.1025 LINE MINIMIZER BRACKET: DX 5.54298e-06 4.98868e-05 DU -0.00388342 0.150853 DUDX -177.784 375.089 5351.09 PRESSURE: 1087 10521.3 30.4745 48.128 28.03 10905.1 142.6 9.41092 125.076 9593.36 GPRESSURE: 1087 -1351.02 -20.6888 3.93759 -70.003 -1388.16 143.459 21.3474 123.28 -1686.19 ENERGY: 1087 510.5882 4915.3541 12842.1064 40.7220 -228750.8515 7884.3846 49.0793 0.0000 0.0000 -202508.6169 0.0000 -202508.6169 -202508.6169 0.0000 10339.9168 -1475.1252 942428.8637 10339.9168 -1475.1252 LINE MINIMIZER BRACKET: DX 4.57657e-06 9.66407e-07 DU -0.042762 0.0388786 DUDX -177.784 278.566 375.089 PRESSURE: 1088 10521.3 30.4731 48.1266 28.0291 10905.1 142.595 9.40989 125.071 9593.35 GPRESSURE: 1088 -1351.03 -20.6901 3.93469 -70.0039 -1388.16 143.453 21.3458 123.275 -1686.2 ENERGY: 1088 510.5741 4915.3502 12842.1074 40.7218 -228750.7925 7884.3702 49.0793 0.0000 0.0000 -202508.5894 0.0000 -202508.5894 -202508.5894 0.0000 10339.9111 -1475.1301 942428.8637 10339.9111 -1475.1301 LINE MINIMIZER BRACKET: DX 4.57657e-07 9.66407e-07 DU -0.0275758 0.0388786 DUDX 232.452 278.566 375.089 PRESSURE: 1089 10521.3 30.4745 48.128 28.0298 10905.1 142.6 9.41097 125.076 9593.36 GPRESSURE: 1089 -1351.02 -20.6888 3.93764 -70.0031 -1388.16 143.459 21.3474 123.281 -1686.19 ENERGY: 1089 510.5882 4915.3541 12842.1064 40.7220 -228750.8516 7884.3846 49.0793 0.0000 0.0000 -202508.6170 0.0000 -202508.6170 -202508.6170 0.0000 10339.9167 -1475.1253 942428.8637 10339.9167 -1475.1253 LINE MINIMIZER REDUCING GRADIENT FROM 90363.3 TO 90.3633 PRESSURE: 1090 10521.7 25.3971 42.3666 22.7073 10937.3 143.069 3.8151 125.115 9599.86 GPRESSURE: 1090 -1365.57 -25.5715 3.63333 -77.6983 -1361.69 149.126 11.364 117.243 -1693.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 527.8200 4922.9777 12839.9384 41.0382 -228861.3586 7928.2183 49.0183 0.0000 0.0000 -202552.3477 0.0000 -202552.3477 -202552.3477 0.0000 10352.9464 -1473.5042 942428.8637 10352.9464 -1473.5042 PRESSURE: 1091 10522.4 20.3495 36.3348 17.415 10964.5 145.397 -2.05084 127.016 9599.5 GPRESSURE: 1091 -1380.62 -30.559 1.98124 -85.0004 -1339.98 155.481 0.166645 111.874 -1705.27 ENERGY: 1091 668.5810 4974.9465 12839.2788 42.3066 -228944.9277 7994.2508 49.0038 0.0000 0.0000 -202376.5601 0.0000 -202376.5601 -202376.5601 0.0000 10362.1283 -1475.2892 942428.8637 10362.1283 -1475.2892 LINE MINIMIZER BRACKET: DX 0.00168638 0.00168638 DU -43.7308 175.788 DUDX -90363.3 38796 170123 PRESSURE: 1092 10521.6 26.9309 44.1035 24.3143 10928.2 142.716 5.50258 124.892 9598.69 GPRESSURE: 1092 -1361.08 -24.0846 3.83477 -75.4095 -1369.07 147.329 14.4581 118.978 -1690.55 ENERGY: 1092 509.6832 4916.0256 12840.4299 40.8430 -228831.0489 7912.9171 49.0317 0.0000 0.0000 -202562.1184 0.0000 -202562.1184 -202562.1184 0.0000 10349.5013 -1473.5674 942428.8637 10349.5013 -1473.5674 LINE MINIMIZER BRACKET: DX 0.001181 0.000505386 DU -53.5015 9.77071 DUDX -90363.3 -167.352 38796 PRESSURE: 1093 10521.6 26.7818 43.9299 24.1581 10929.1 142.736 5.33461 124.899 9598.83 GPRESSURE: 1093 -1361.52 -24.2279 3.8164 -75.6358 -1368.31 147.498 14.1538 118.794 -1690.8 ENERGY: 1093 510.9966 4916.5399 12840.3746 40.8587 -228834.1736 7914.3607 49.0302 0.0000 0.0000 -202562.0129 0.0000 -202562.0129 -202562.0129 0.0000 10349.8641 -1473.5439 942428.8637 10349.8641 -1473.5439 LINE MINIMIZER BRACKET: DX 0.001181 5.05386e-05 DU -53.5015 0.105486 DUDX -90363.3 -167.352 3716.35 PRESSURE: 1094 10521.6 26.9176 44.0854 24.3002 10928.3 142.714 5.48569 124.888 9598.7 GPRESSURE: 1094 -1361.12 -24.0964 3.83245 -75.4317 -1368.99 147.342 14.4267 118.955 -1690.58 ENERGY: 1094 509.8095 4916.0752 12840.4243 40.8446 -228831.3580 7913.0634 49.0315 0.0000 0.0000 -202562.1094 0.0000 -202562.1094 -202562.1094 0.0000 10349.5387 -1473.5636 942428.8637 10349.5387 -1473.5636 LINE MINIMIZER BRACKET: DX 0.001181 5.05386e-06 DU -53.5015 0.00899626 DUDX -90363.3 -167.352 220.869 PRESSURE: 1095 10521.6 26.9296 44.0992 24.3133 10928.2 142.715 5.49929 124.891 9598.68 GPRESSURE: 1095 -1361.08 -24.0858 3.83121 -75.4111 -1369.07 147.331 14.455 118.975 -1690.55 ENERGY: 1095 509.6958 4916.0305 12840.4293 40.8432 -228831.1036 7912.9297 49.0317 0.0000 0.0000 -202562.1434 0.0000 -202562.1434 -202562.1434 0.0000 10349.5034 -1473.5685 942428.8637 10349.5034 -1473.5685 LINE MINIMIZER BRACKET: DX 5.05386e-07 4.54847e-06 DU -0.0250121 0.0340084 DUDX -167.352 -128.526 220.869 PRESSURE: 1096 10521.6 26.9265 44.1004 24.3098 10928.2 142.719 5.50074 124.894 9598.69 GPRESSURE: 1096 -1361.08 -24.0901 3.83262 -75.4154 -1369.06 147.335 14.4551 118.975 -1690.55 ENERGY: 1096 509.7071 4916.0349 12840.4288 40.8433 -228831.1059 7912.9476 49.0317 0.0000 0.0000 -202562.1125 0.0000 -202562.1125 -202562.1125 0.0000 10349.5097 -1473.5647 942428.8637 10349.5097 -1473.5647 LINE MINIMIZER BRACKET: DX 5.05386e-07 4.54847e-07 DU -0.0250121 0.0309466 DUDX -167.352 -128.526 -93.6821 PRESSURE: 1097 10521.6 26.9294 44.0992 24.3133 10928.2 142.715 5.49923 124.891 9598.68 GPRESSURE: 1097 -1361.08 -24.086 3.83116 -75.411 -1369.07 147.331 14.4549 118.975 -1690.55 ENERGY: 1097 509.6958 4916.0305 12840.4293 40.8432 -228831.1034 7912.9297 49.0317 0.0000 0.0000 -202562.1433 0.0000 -202562.1433 -202562.1433 0.0000 10349.5035 -1473.5684 942428.8637 10349.5035 -1473.5684 LINE MINIMIZER REDUCING GRADIENT FROM 87593.7 TO 87.5937 PRESSURE: 1098 10541.6 37.642 46.8752 34.8215 10944.5 126.256 8.56057 107.977 9614.43 GPRESSURE: 1098 -1353.22 -12.2957 8.87637 -63.6285 -1368.43 129.027 16.4614 94.0169 -1681.91 ENERGY: 1098 528.6115 4920.0465 12838.7833 40.6093 -228942.3879 7958.9918 48.9731 0.0000 0.0000 -202606.3725 0.0000 -202606.3725 -202606.3725 0.0000 10366.8649 -1467.8528 942428.8637 10366.8649 -1467.8528 PRESSURE: 1099 10559.5 47.4662 50.7625 44.4401 10955.9 110.71 12.7349 91.9769 9624.59 GPRESSURE: 1099 -1346.86 -1.5244 14.1127 -52.4822 -1371.45 111.217 18.7483 69.5122 -1677.14 ENERGY: 1099 673.1714 4967.9778 12838.3897 41.0620 -229024.8627 8027.1861 48.9835 0.0000 0.0000 -202428.0922 0.0000 -202428.0922 -202428.0922 0.0000 10379.9943 -1465.1510 942428.8637 10379.9943 -1465.1510 LINE MINIMIZER BRACKET: DX 0.00176466 0.00176466 DU -44.2292 178.28 DUDX -87593.7 37718.2 164704 PRESSURE: 1100 10535.9 34.5213 45.9104 31.7623 10940.2 131.093 7.50942 112.951 9610.32 GPRESSURE: 1100 -1352.92 -13.8576 6.53264 -65.8729 -1372.57 132.468 12.5093 101.175 -1683.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 509.6948 4914.2265 12839.1460 40.6077 -228911.9672 7942.9744 48.9835 0.0000 0.0000 -202616.3343 0.0000 -202616.3343 -202616.3343 0.0000 10362.1430 -1469.8296 942428.8637 10362.1430 -1469.8296 LINE MINIMIZER BRACKET: DX 0.00123458 0.000530088 DU -54.1911 9.96181 DUDX -87593.7 -114.749 37718.2 PRESSURE: 1101 10536.5 34.8445 45.9962 32.0792 10940.7 130.609 7.60469 112.454 9610.75 GPRESSURE: 1101 -1352.69 -13.5032 6.68116 -65.5162 -1372.59 131.925 12.5672 100.436 -1683.77 ENERGY: 1101 511.0755 4914.6293 12839.1046 40.6051 -228915.1228 7944.4876 48.9822 0.0000 0.0000 -202616.2387 0.0000 -202616.2387 -202616.2387 0.0000 10362.6319 -1469.6851 942428.8637 10362.6319 -1469.6851 LINE MINIMIZER BRACKET: DX 0.00123458 5.30088e-05 DU -54.1911 0.0956625 DUDX -87593.7 -114.749 3658.97 PRESSURE: 1102 10536 34.5555 45.9176 31.7958 10940.2 131.041 7.51729 112.898 9610.35 GPRESSURE: 1102 -1352.9 -13.82 6.54386 -65.8354 -1372.59 132.41 12.5133 101.096 -1683.98 ENERGY: 1102 509.8278 4914.2650 12839.1418 40.6074 -228912.3446 7943.1184 48.9833 0.0000 0.0000 -202616.4009 0.0000 -202616.4009 -202616.4009 0.0000 10362.1830 -1469.8239 942428.8637 10362.1830 -1469.8239 LINE MINIMIZER BRACKET: DX 5.30088e-06 4.77079e-05 DU -0.0665546 0.162217 DUDX -114.749 262.983 3658.97 PRESSURE: 1103 10535.9 34.5522 45.9158 31.7923 10940.2 131.045 7.51577 112.903 9610.35 GPRESSURE: 1103 -1352.91 -13.8233 6.54148 -65.8384 -1372.58 132.415 12.5125 101.104 -1683.98 ENERGY: 1103 509.8144 4914.2611 12839.1422 40.6074 -228912.2996 7943.1019 48.9834 0.0000 0.0000 -202616.3891 0.0000 -202616.3891 -202616.3891 0.0000 10362.1789 -1469.8239 942428.8637 10362.1789 -1469.8239 LINE MINIMIZER BRACKET: DX 5.30088e-07 4.77079e-05 DU -0.0117916 0.162217 DUDX 224.875 262.983 3658.97 PRESSURE: 1104 10536 34.5556 45.9176 31.7958 10940.2 131.041 7.51724 112.898 9610.35 GPRESSURE: 1104 -1352.9 -13.82 6.54385 -65.8354 -1372.59 132.41 12.5132 101.096 -1683.98 ENERGY: 1104 509.8278 4914.2650 12839.1418 40.6074 -228912.3448 7943.1184 48.9833 0.0000 0.0000 -202616.4011 0.0000 -202616.4011 -202616.4011 0.0000 10362.1827 -1469.8242 942428.8637 10362.1827 -1469.8242 LINE MINIMIZER REDUCING GRADIENT FROM 96554.5 TO 96.5545 PRESSURE: 1105 10560.7 27.6095 52.8193 24.6783 10933.4 146.097 14.611 127.465 9613.64 GPRESSURE: 1105 -1338.47 -24.5427 9.6398 -66.8384 -1399.78 147.496 18.2496 123.049 -1687.64 ENERGY: 1105 529.1534 4925.3843 12837.0250 40.6244 -229036.0768 7997.5355 48.9499 0.0000 0.0000 -202657.4042 0.0000 -202657.4042 -202657.4042 0.0000 10369.2581 -1475.2949 942428.8637 10369.2581 -1475.2949 PRESSURE: 1106 10584.7 19.3369 60.4991 16.2336 10921.1 162.579 22.4825 143.458 9610.74 GPRESSURE: 1106 -1324.88 -36.7334 12.6596 -69.0399 -1431.44 163.045 23.9836 145.297 -1694.76 ENERGY: 1106 683.7776 4978.6851 12836.2855 41.7395 -229128.3786 8075.6794 48.9915 0.0000 0.0000 -202463.2200 0.0000 -202463.2200 -202463.2200 0.0000 10372.1565 -1483.6927 942428.8637 10372.1565 -1483.6927 LINE MINIMIZER BRACKET: DX 0.00162968 0.00162968 DU -41.0031 194.184 DUDX -96554.5 46531.4 191992 PRESSURE: 1107 10552.9 30.0167 50.4868 27.141 10936.3 141.047 12.217 122.573 9613.31 GPRESSURE: 1107 -1342.97 -20.8827 8.64203 -66.3712 -1390.39 142.54 16.3827 115.873 -1686.01 ENERGY: 1107 508.0438 4917.1522 12837.5613 40.5010 -228999.3334 7977.4441 48.9525 0.0000 0.0000 -202669.6784 0.0000 -202669.6784 -202669.6784 0.0000 10367.4811 -1473.1265 942428.8637 10367.4811 -1473.1265 LINE MINIMIZER BRACKET: DX 0.00110081 0.00052887 DU -53.2773 12.2741 DUDX -96554.5 -194.651 46531.4 PRESSURE: 1108 10553.7 29.7806 50.7175 26.8991 10936 141.542 12.4525 123.053 9613.38 GPRESSURE: 1108 -1342.52 -21.2409 8.7448 -66.4148 -1391.31 143.031 16.5697 116.584 -1686.15 ENERGY: 1108 509.5127 4917.7740 12837.5012 40.5082 -229003.1376 7979.3483 48.9519 0.0000 0.0000 -202669.5413 0.0000 -202669.5413 -202669.5413 0.0000 10367.6832 -1473.3241 942428.8637 10367.6832 -1473.3241 LINE MINIMIZER BRACKET: DX 0.00110081 5.2887e-05 DU -53.2773 0.13708 DUDX -96554.5 -194.651 4462.23 PRESSURE: 1109 10552.9 29.9908 50.508 27.1145 10936.2 141.092 12.2386 122.617 9613.31 GPRESSURE: 1109 -1342.93 -20.919 8.65012 -66.3784 -1390.49 142.584 16.4019 115.938 -1686.03 ENERGY: 1109 508.1843 4917.2124 12837.5553 40.5016 -228999.7126 7977.6297 48.9525 0.0000 0.0000 -202669.6769 0.0000 -202669.6769 -202669.6769 0.0000 10367.4983 -1473.1484 942428.8637 10367.4983 -1473.1484 LINE MINIMIZER BRACKET: DX 0.00110081 5.2887e-06 DU -53.2773 0.0015131 DUDX -96554.5 -194.651 270.66 PRESSURE: 1110 10552.9 30.0098 50.485 27.1342 10936.3 141.061 12.2144 122.588 9613.31 GPRESSURE: 1110 -1342.97 -20.8917 8.63761 -66.3743 -1390.41 142.553 16.3783 115.893 -1686.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 508.0722 4917.1643 12837.5601 40.5011 -228999.4316 7977.4809 48.9525 0.0000 0.0000 -202669.7004 0.0000 -202669.7004 -202669.7004 0.0000 10367.4816 -1473.1337 942428.8637 10367.4816 -1473.1337 LINE MINIMIZER BRACKET: DX 1.07067e-06 4.21803e-06 DU -0.0220377 0.0235508 DUDX -194.651 -100.634 270.66 PRESSURE: 1111 10552.9 30.0081 50.4891 27.1321 10936.3 141.068 12.2186 122.594 9613.3 GPRESSURE: 1111 -1342.97 -20.8929 8.64059 -66.3751 -1390.42 142.559 16.3834 115.9 -1686.02 ENERGY: 1111 508.0833 4917.1691 12837.5596 40.5012 -228999.4726 7977.4937 48.9525 0.0000 0.0000 -202669.7131 0.0000 -202669.7131 -202669.7131 0.0000 10367.4812 -1473.1377 942428.8637 10367.4812 -1473.1377 LINE MINIMIZER BRACKET: DX 4.21803e-07 3.79623e-06 DU -0.0127064 0.0362572 DUDX -100.634 -63.2767 270.66 LINE MINIMIZER REDUCING GRADIENT FROM 96714.9 TO 96.7149 PRESSURE: 1112 10569.8 34.6415 42.5871 31.5812 10980.8 145.287 4.49072 126.395 9640.62 GPRESSURE: 1112 -1332.5 -21.5639 -2.31189 -56.6192 -1358.86 151.48 3.30225 124.884 -1672 ENERGY: 1112 529.2620 4922.0668 12835.1368 41.1195 -229118.8621 8035.2879 48.9195 0.0000 0.0000 -202707.0698 0.0000 -202707.0698 -202707.0698 0.0000 10397.0866 -1454.4530 942428.8637 10397.0866 -1454.4530 PRESSURE: 1113 10584.9 39.1775 34.9304 35.9315 11020.2 149.834 -2.99161 130.523 9662.17 GPRESSURE: 1113 -1323.14 -22.6081 -13.8913 -46.9648 -1330.79 160.329 -10.3284 133.667 -1661.52 ENERGY: 1113 694.8560 4972.9679 12834.0460 42.9481 -229203.4362 8120.3924 48.9479 0.0000 0.0000 -202489.2779 0.0000 -202489.2779 -202489.2779 0.0000 10422.4140 -1438.4854 942428.8637 10422.4140 -1438.4854 LINE MINIMIZER BRACKET: DX 0.00168947 0.00168947 DU -37.3566 217.792 DUDX -96714.9 52929.3 205296 PRESSURE: 1114 10564.1 33.03 45.3343 30.0344 10965.8 143.749 7.17552 125.005 9631.7 GPRESSURE: 1114 -1335.97 -21.2691 1.61018 -60.0416 -1369.5 148.333 7.9558 121.718 -1676.48 ENERGY: 1114 505.3183 4915.0781 12835.8400 40.7615 -229080.7284 8011.9947 48.9241 0.0000 0.0000 -202722.8116 0.0000 -202722.8116 -202722.8116 0.0000 10387.2033 -1460.6539 942428.8637 10387.2033 -1460.6539 LINE MINIMIZER BRACKET: DX 0.00109364 0.000595825 DU -53.0985 15.7418 DUDX -96714.9 -166.023 52929.3 PRESSURE: 1115 10564.7 33.1905 45.0567 30.1877 10967.3 143.905 6.90507 125.145 9632.64 GPRESSURE: 1115 -1335.62 -21.2971 1.22093 -59.701 -1368.41 148.651 7.49224 122.038 -1676 ENERGY: 1115 506.9043 4915.5186 12835.7622 40.7905 -229084.6845 8014.1730 48.9233 0.0000 0.0000 -202722.6127 0.0000 -202722.6127 -202722.6127 0.0000 10388.2222 -1460.0117 942428.8637 10388.2222 -1460.0117 LINE MINIMIZER BRACKET: DX 0.00109364 5.95825e-05 DU -53.0985 0.198918 DUDX -96714.9 -166.023 5125.23 PRESSURE: 1116 10564.2 33.0387 45.3051 30.0419 10965.9 143.763 7.14801 125.016 9631.8 GPRESSURE: 1116 -1335.94 -21.2792 1.56913 -60.0149 -1369.39 148.364 7.90835 121.746 -1676.43 ENERGY: 1116 505.4688 4915.1196 12835.8321 40.7643 -229081.1018 8012.2096 48.9240 0.0000 0.0000 -202722.7833 0.0000 -202722.7833 -202722.7833 0.0000 10387.3091 -1460.5862 942428.8637 10387.3091 -1460.5862 LINE MINIMIZER BRACKET: DX 0.00109364 5.95825e-06 DU -53.0985 0.0282637 DUDX -96714.9 -166.023 362.594 PRESSURE: 1117 10564.1 33.0289 45.3305 30.0337 10965.8 143.75 7.1733 125.005 9631.72 GPRESSURE: 1117 -1335.97 -21.2724 1.60536 -60.04 -1369.49 148.335 7.95178 121.72 -1676.47 ENERGY: 1117 505.3333 4915.0823 12835.8392 40.7618 -229080.7523 8012.0184 48.9241 0.0000 0.0000 -202722.7933 0.0000 -202722.7933 -202722.7933 0.0000 10387.2157 -1460.6454 942428.8637 10387.2157 -1460.6454 LINE MINIMIZER BRACKET: DX 0.00109364 5.95825e-07 DU -53.0985 0.01833 DUDX -96714.9 -166.023 -112.836 PRESSURE: 1118 10564.1 33.0299 45.3343 30.0343 10965.8 143.749 7.17561 125.005 9631.7 GPRESSURE: 1118 -1335.97 -21.2692 1.61023 -60.0416 -1369.5 148.333 7.95587 121.718 -1676.48 ENERGY: 1118 505.3183 4915.0782 12835.8400 40.7615 -229080.7288 8011.9947 48.9241 0.0000 0.0000 -202722.8120 0.0000 -202722.8120 -202722.8120 0.0000 10387.2042 -1460.6530 942428.8637 10387.2042 -1460.6530 LINE MINIMIZER REDUCING GRADIENT FROM 90372.1 TO 90.3721 PRESSURE: 1119 10616.5 14.9779 56.6702 11.8156 10987 140.445 18.6254 121.254 9671.58 GPRESSURE: 1119 -1283.53 -42.2189 12.4275 -73.0911 -1348.3 149.672 19.3089 114.821 -1641.09 ENERGY: 1119 543.5505 4912.9539 12832.9838 40.7195 -229215.7431 8077.8442 48.8804 0.0000 0.0000 -202758.8108 0.0000 -202758.8108 -202758.8108 0.0000 10425.0216 -1424.3078 942428.8637 10425.0216 -1424.3078 PRESSURE: 1120 10668.4 -3.94338 68.0357 -7.27305 11004.1 138.569 30.1058 118.931 9704.64 GPRESSURE: 1120 -1231.79 -61.4061 18.9296 -84.6065 -1332.18 148.68 27.6673 107.988 -1607.4 TIMING: 1120 CPU: 4.77452, 0.00395358/step Wall: 4.77452, 0.00395358/step, 0.000966432 hours remaining, 255.105469 MB of memory 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 733.1331 4960.9635 12831.7793 41.4735 -229311.6778 8174.7818 48.9179 0.0000 0.0000 -202520.6286 0.0000 -202520.6286 -202520.6286 0.0000 10459.0534 -1390.4578 942428.8637 10459.0534 -1390.4578 LINE MINIMIZER BRACKET: DX 0.0018991 0.0018991 DU -35.9988 238.182 DUDX -90372.1 52841.6 198615 PRESSURE: 1121 10597.4 21.7209 52.4841 18.62 10979.7 141.482 14.3993 122.454 9657.77 GPRESSURE: 1121 -1303.15 -31.8575 5.28392 -66.1487 -1358.33 146.473 13.3215 116.994 -1651.18 ENERGY: 1121 511.8719 4907.9091 12833.8425 40.6425 -229170.6052 8050.2115 48.8870 0.0000 0.0000 -202777.2407 0.0000 -202777.2407 -202777.2407 0.0000 10411.6089 -1437.5525 942428.8637 10411.6089 -1437.5525 LINE MINIMIZER BRACKET: DX 0.00120025 0.000698851 DU -54.4287 18.4299 DUDX -90372.1 -176.58 52841.6 PRESSURE: 1122 10599.3 21.0536 52.8987 17.9466 10980.5 141.37 14.8171 122.326 9659.2 GPRESSURE: 1122 -1301.23 -32.6272 5.67228 -66.6247 -1357.56 146.526 13.7315 116.748 -1649.9 ENERGY: 1122 514.1165 4908.1072 12833.7466 40.6453 -229175.3228 8052.7921 48.8859 0.0000 0.0000 -202777.0293 0.0000 -202777.0293 -202777.0293 0.0000 10412.9797 -1436.2322 942428.8637 10412.9797 -1436.2322 LINE MINIMIZER BRACKET: DX 0.00120025 6.98851e-05 DU -54.4287 0.211423 DUDX -90372.1 -176.58 5105.75 PRESSURE: 1123 10597.6 21.6556 52.5234 18.5535 10979.8 141.469 14.4374 122.442 9657.91 GPRESSURE: 1123 -1302.97 -31.9334 5.31877 -66.1959 -1358.25 146.478 13.3597 116.971 -1651.05 ENERGY: 1123 512.0871 4907.9258 12833.8328 40.6427 -229171.0976 8050.4680 48.8869 0.0000 0.0000 -202777.2543 0.0000 -202777.2543 -202777.2543 0.0000 10411.7433 -1437.4239 942428.8637 10411.7433 -1437.4239 LINE MINIMIZER BRACKET: DX 6.98851e-06 6.28966e-05 DU -0.0135686 0.224991 DUDX -176.58 351.53 5105.75 PRESSURE: 1124 10597.5 21.6623 52.5213 18.56 10979.8 141.469 14.4355 122.441 9657.9 GPRESSURE: 1124 -1302.98 -31.9258 5.31723 -66.1908 -1358.26 146.476 13.3577 116.971 -1651.06 ENERGY: 1124 512.0655 4907.9242 12833.8338 40.6427 -229170.9995 8050.4388 48.8869 0.0000 0.0000 -202777.2077 0.0000 -202777.2077 -202777.2077 0.0000 10411.7354 -1437.4309 942428.8637 10411.7354 -1437.4309 LINE MINIMIZER BRACKET: DX 6.98851e-07 6.28966e-05 DU -0.0466193 0.224991 DUDX 298.913 351.53 5105.75 PRESSURE: 1125 10597.6 21.6554 52.5232 18.5534 10979.8 141.469 14.4374 122.442 9657.91 GPRESSURE: 1125 -1302.97 -31.9335 5.31864 -66.1959 -1358.25 146.478 13.3597 116.971 -1651.05 ENERGY: 1125 512.0871 4907.9258 12833.8328 40.6427 -229171.0975 8050.4680 48.8869 0.0000 0.0000 -202777.2541 0.0000 -202777.2541 -202777.2541 0.0000 10411.7431 -1437.4241 942428.8637 10411.7431 -1437.4241 LINE MINIMIZER REDUCING GRADIENT FROM 96629 TO 96.629 PRESSURE: 1126 10579.4 22.8375 46.4759 19.7126 10985.5 119.488 8.47705 99.9354 9627.77 GPRESSURE: 1126 -1315.02 -37.869 -2.75459 -60.8944 -1342.03 124.137 11.1873 96.362 -1683.53 ENERGY: 1126 537.9532 4910.8328 12831.6428 40.7964 -229304.3194 8125.3467 48.8601 0.0000 0.0000 -202808.8873 0.0000 -202808.8873 -202808.8873 0.0000 10397.5610 -1446.8578 942428.8637 10397.5610 -1446.8578 PRESSURE: 1127 10559 23.1562 40.5303 20.0077 10986.5 97.8912 2.61656 77.8131 9591.43 GPRESSURE: 1127 -1328.51 -45.0452 -11.863 -56.7193 -1328.72 101.459 8.02488 75.1875 -1719.22 ENERGY: 1127 714.5673 4965.7114 12831.1857 41.8339 -229399.7818 8229.2399 48.9170 0.0000 0.0000 -202568.3266 0.0000 -202568.3266 -202568.3266 0.0000 10378.9654 -1458.8171 942428.8637 10378.9654 -1458.8171 LINE MINIMIZER BRACKET: DX 0.00172369 0.00172369 DU -31.6332 240.561 DUDX -96629 60259.5 219572 PRESSURE: 1128 10586.7 22.485 48.7771 19.3686 10983.9 127.872 10.7444 108.521 9640.12 GPRESSURE: 1128 -1310.15 -35.4532 0.456175 -62.8111 -1347.82 132.755 12.1267 104.324 -1670.64 ENERGY: 1128 510.2147 4903.5589 12832.2789 40.6350 -229257.7065 8093.4079 48.8605 0.0000 0.0000 -202828.7505 0.0000 -202828.7505 -202828.7505 0.0000 10403.5864 -1442.8701 942428.8637 10403.5864 -1442.8701 LINE MINIMIZER BRACKET: DX 0.00106304 0.000660644 DU -51.4964 19.8632 DUDX -96629 -174.36 60259.5 PRESSURE: 1129 10586 22.5268 48.5475 19.4095 10984.1 127.03 10.5183 107.658 9638.94 GPRESSURE: 1129 -1310.63 -35.683 0.144113 -62.6121 -1347.22 131.895 12.04 103.531 -1671.9 ENERGY: 1129 511.9911 4903.9411 12832.2039 40.6453 -229262.6224 8096.4176 48.8599 0.0000 0.0000 -202828.5635 0.0000 -202828.5635 -202828.5635 0.0000 10403.0179 -1443.2473 942428.8637 10403.0179 -1443.2473 LINE MINIMIZER BRACKET: DX 0.00106304 6.60644e-05 DU -51.4964 0.186988 DUDX -96629 -174.36 5849.19 PRESSURE: 1130 10586.6 22.4954 48.7526 19.3792 10983.9 127.783 10.7208 108.429 9640.01 GPRESSURE: 1130 -1310.2 -35.4678 0.424499 -62.785 -1347.76 132.664 12.117 104.239 -1670.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 510.3824 4903.5937 12832.2713 40.6359 -229258.2025 8093.7102 48.8604 0.0000 0.0000 -202828.7485 0.0000 -202828.7485 -202828.7485 0.0000 10403.5303 -1442.9065 942428.8637 10403.5303 -1442.9065 LINE MINIMIZER BRACKET: DX 0.00106304 6.60644e-06 DU -51.4964 0.00201265 DUDX -96629 -174.36 427.506 PRESSURE: 1131 10586.7 22.4889 48.7693 19.3719 10983.9 127.852 10.737 108.501 9640.1 GPRESSURE: 1131 -1310.17 -35.4533 0.447792 -62.8043 -1347.81 132.735 12.1237 104.304 -1670.66 ENERGY: 1131 510.2451 4903.5652 12832.2776 40.6351 -229257.8300 8093.4664 48.8605 0.0000 0.0000 -202828.7802 0.0000 -202828.7802 -202828.7802 0.0000 10403.5741 -1442.8779 942428.8637 10403.5741 -1442.8779 LINE MINIMIZER BRACKET: DX 1.20238e-06 5.40406e-06 DU -0.0296451 0.0316578 DUDX -174.36 -64.6574 427.506 LINE MINIMIZER REDUCING GRADIENT FROM 85543.7 TO 85.5437 PRESSURE: 1132 10603 22.806 56.3474 19.763 10982.8 148.198 18.4283 128.312 9625.18 GPRESSURE: 1132 -1294.77 -41.1801 8.46274 -56.1538 -1351.74 150.854 17.8614 133.001 -1694.06 ENERGY: 1132 546.8288 4915.4474 12830.0875 40.8485 -229402.1023 8169.4223 48.8332 0.0000 0.0000 -202850.6344 0.0000 -202850.6344 -202850.6344 0.0000 10403.6489 -1446.8546 942428.8637 10403.6489 -1446.8546 PRESSURE: 1133 10616.4 21.2033 64.9372 18.2335 10975.6 169.643 27.1324 149.223 9600.87 GPRESSURE: 1133 -1281.8 -48.9021 16.7719 -51.2083 -1360.23 169.084 23.8805 161.565 -1724.4 ENERGY: 1133 746.6141 4982.3028 12829.6571 42.5524 -229509.9560 8271.9989 48.9049 0.0000 0.0000 -202587.9258 0.0000 -202587.9258 -202587.9258 0.0000 10397.6551 -1455.4791 942428.8637 10397.6551 -1455.4791 LINE MINIMIZER BRACKET: DX 0.00190298 0.00190298 DU -21.8543 262.709 DUDX -85543.7 62914.7 213459 PRESSURE: 1134 10596.5 22.8984 53.0107 19.8247 10984.1 139.469 15.0433 119.809 9632.71 GPRESSURE: 1134 -1300.91 -38.5138 5.03091 -58.7777 -1349.43 143.199 15.4087 120.88 -1683.23 ENERGY: 1134 511.4574 4903.7054 12830.7998 40.5789 -229345.4620 8134.2435 48.8327 0.0000 0.0000 -202875.8443 0.0000 -202875.8443 -202875.8443 0.0000 10404.4311 -1444.5253 942428.8637 10404.4311 -1444.5253 LINE MINIMIZER BRACKET: DX 0.00109836 0.000804616 DU -47.0641 25.2098 DUDX -85543.7 -136.069 62914.7 PRESSURE: 1135 10597.2 22.9053 53.3394 19.8346 10984 140.33 15.3772 120.648 9632.04 GPRESSURE: 1135 -1300.27 -38.761 5.37498 -58.5031 -1349.63 143.962 15.6548 122.088 -1684.25 ENERGY: 1135 513.6814 4904.4353 12830.7145 40.5940 -229351.4069 8137.5526 48.8319 0.0000 0.0000 -202875.5972 0.0000 -202875.5972 -202875.5972 0.0000 10404.4036 -1444.7185 942428.8637 10404.4036 -1444.7185 LINE MINIMIZER BRACKET: DX 0.00109836 8.04616e-05 DU -47.0641 0.247019 DUDX -85543.7 -136.069 6148.38 PRESSURE: 1136 10596.6 22.8994 53.0418 19.8264 10984 139.551 15.0753 119.889 9632.64 GPRESSURE: 1136 -1300.84 -38.5379 5.0653 -58.749 -1349.46 143.271 15.4303 120.996 -1683.34 ENERGY: 1136 511.6667 4903.7740 12830.7912 40.5803 -229346.0783 8134.5714 48.8326 0.0000 0.0000 -202875.8621 0.0000 -202875.8621 -202875.8621 0.0000 10404.4247 -1444.5480 942428.8637 10404.4247 -1444.5480 LINE MINIMIZER BRACKET: DX 8.04616e-06 7.24154e-05 DU -0.0178895 0.264908 DUDX -136.069 492.325 6148.38 PRESSURE: 1137 10596.6 22.9007 53.0431 19.8274 10984 139.547 15.0753 119.884 9632.65 GPRESSURE: 1137 -1300.85 -38.5336 5.06518 -58.7516 -1349.46 143.268 15.433 120.987 -1683.33 ENERGY: 1137 511.6456 4903.7671 12830.7920 40.5801 -229346.0444 8134.5389 48.8326 0.0000 0.0000 -202875.8880 0.0000 -202875.8880 -202875.8880 0.0000 10404.4236 -1444.5471 942428.8637 10404.4236 -1444.5471 LINE MINIMIZER BRACKET: DX 7.24154e-06 8.04616e-07 DU -0.0436998 0.0258103 DUDX -136.069 429.591 492.325 PRESSURE: 1138 10596.6 22.9016 53.0398 19.8276 10984 139.537 15.073 119.874 9632.66 GPRESSURE: 1138 -1300.85 -38.5305 5.06147 -58.7532 -1349.45 143.257 15.4306 120.975 -1683.31 ENERGY: 1138 511.6267 4903.7609 12830.7928 40.5800 -229345.9498 8134.5117 48.8326 0.0000 0.0000 -202875.8450 0.0000 -202875.8450 -202875.8450 0.0000 10404.4287 -1444.5403 942428.8637 10404.4287 -1444.5403 LINE MINIMIZER BRACKET: DX 7.24154e-07 8.04616e-07 DU -0.0429246 0.0258103 DUDX 373.115 429.591 492.325 PRESSURE: 1139 10596.6 22.9005 53.043 19.8274 10984 139.546 15.0754 119.884 9632.65 GPRESSURE: 1139 -1300.86 -38.5338 5.06506 -58.7517 -1349.46 143.268 15.4331 120.987 -1683.33 ENERGY: 1139 511.6456 4903.7671 12830.7920 40.5801 -229346.0447 8134.5390 48.8326 0.0000 0.0000 -202875.8883 0.0000 -202875.8883 -202875.8883 0.0000 10404.4230 -1444.5477 942428.8637 10404.4230 -1444.5477 LINE MINIMIZER REDUCING GRADIENT FROM 87953.7 TO 87.9537 PRESSURE: 1140 10625.8 15.9306 49.0192 12.8161 11013.9 138.122 11.1313 117.96 9691.02 GPRESSURE: 1140 -1287.95 -43.3781 1.49896 -58.7189 -1339.59 141.797 5.43994 124.486 -1635.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 526.8862 4916.5478 12828.0450 41.2329 -229483.9710 8202.3694 48.8024 0.0000 0.0000 -202920.0873 0.0000 -202920.0873 -202920.0873 0.0000 10443.5686 -1421.0247 942428.8637 10443.5686 -1421.0247 PRESSURE: 1141 10652.4 8.13994 45.2388 4.98416 11041.3 137.664 7.42908 117.002 9742.23 GPRESSURE: 1141 -1278.85 -50.9674 -4.26947 -61.129 -1330.09 140.12 -6.7898 127.862 -1593.92 ENERGY: 1141 663.5193 4976.5428 12826.8380 43.1008 -229584.9729 8294.8342 48.8347 0.0000 0.0000 -202731.3030 0.0000 -202731.3030 -202731.3030 0.0000 10478.6345 -1400.9540 942428.8637 10478.6345 -1400.9540 LINE MINIMIZER BRACKET: DX 0.00181663 0.00181663 DU -44.199 188.784 DUDX -87953.7 39488.6 168427 PRESSURE: 1142 10617 18.1869 50.2396 15.0845 11005 138.45 12.3271 118.443 9673.77 GPRESSURE: 1142 -1291.21 -41.2294 3.15393 -58.1647 -1342.67 142.311 9.08562 123.395 -1649.35 ENERGY: 1142 509.1728 4907.5347 12828.7303 40.9000 -229445.2332 8178.8958 48.8051 0.0000 0.0000 -202931.1944 0.0000 -202931.1944 -202931.1944 0.0000 10431.9347 -1427.7437 942428.8637 10431.9347 -1427.7437 LINE MINIMIZER BRACKET: DX 0.0012546 0.000562031 DU -55.3062 11.1071 DUDX -87953.7 -130.715 39488.6 PRESSURE: 1143 10617.9 17.9615 50.1158 14.8583 11005.9 138.409 12.2052 118.385 9675.52 GPRESSURE: 1143 -1290.86 -41.443 2.99256 -58.2197 -1342.35 142.257 8.72409 123.5 -1647.95 ENERGY: 1143 510.4201 4908.2306 12828.6550 40.9280 -229449.2280 8181.1372 48.8046 0.0000 0.0000 -202931.0525 0.0000 -202931.0525 -202931.0525 0.0000 10433.1186 -1427.0562 942428.8637 10433.1186 -1427.0562 LINE MINIMIZER BRACKET: DX 0.0012546 5.62031e-05 DU -55.3062 0.141931 DUDX -87953.7 -130.715 3821.09 PRESSURE: 1144 10617.1 18.1618 50.2241 15.0596 11005.1 138.443 12.3119 118.434 9673.94 GPRESSURE: 1144 -1291.17 -41.2541 3.1362 -58.1711 -1342.64 142.301 9.04662 123.403 -1649.21 ENERGY: 1144 509.2923 4907.6023 12828.7227 40.9028 -229445.6360 8179.1241 48.8050 0.0000 0.0000 -202931.1868 0.0000 -202931.1868 -202931.1868 0.0000 10432.0550 -1427.6721 942428.8637 10432.0550 -1427.6721 LINE MINIMIZER BRACKET: DX 0.0012546 5.62031e-06 DU -55.3062 0.00765282 DUDX -87953.7 -130.715 264.837 PRESSURE: 1145 10617 18.1834 50.2355 15.0816 11005 138.449 12.3231 118.441 9673.78 GPRESSURE: 1145 -1291.21 -41.2342 3.14856 -58.1657 -1342.67 142.309 9.07902 123.396 -1649.34 ENERGY: 1145 509.1847 4907.5415 12828.7295 40.9003 -229445.2855 8178.9094 48.8051 0.0000 0.0000 -202931.2151 0.0000 -202931.2151 -202931.2151 0.0000 10431.9429 -1427.7398 942428.8637 10431.9429 -1427.7398 LINE MINIMIZER BRACKET: DX 5.62031e-07 5.05828e-06 DU -0.0206387 0.0282916 DUDX -130.715 -90.7796 264.837 PRESSURE: 1146 10617.1 18.1796 50.2357 15.0774 11005 138.446 12.3234 118.439 9673.79 GPRESSURE: 1146 -1291.2 -41.2376 3.14982 -58.1679 -1342.67 142.308 9.07674 123.395 -1649.33 ENERGY: 1146 509.1954 4907.5475 12828.7288 40.9005 -229445.3218 8178.9289 48.8051 0.0000 0.0000 -202931.2155 0.0000 -202931.2155 -202931.2155 0.0000 10431.9529 -1427.7341 942428.8637 10431.9529 -1427.7341 LINE MINIMIZER BRACKET: DX 5.05828e-07 4.55245e-06 DU -0.000407659 0.0286992 DUDX -90.7796 -55.4367 264.837 LINE MINIMIZER REDUCING GRADIENT FROM 85566.2 TO 85.5662 PRESSURE: 1147 10661.7 11.8592 50.7075 8.74637 11029 136.692 13.0099 116.305 9667.16 GPRESSURE: 1147 -1263.39 -46.8529 3.81099 -64.5276 -1336.31 140.81 7.75261 115.594 -1670.59 ENERGY: 1147 538.5651 4912.1351 12827.0414 41.0213 -229594.8532 8255.7913 48.8242 0.0000 0.0000 -202971.4747 0.0000 -202971.4747 -202971.4747 0.0000 10452.6053 -1423.4293 942428.8637 10452.6053 -1423.4293 PRESSURE: 1148 10702.3 4.74951 52.0534 1.62759 11049.2 134.569 14.5711 113.805 9654.87 GPRESSURE: 1148 -1237.64 -53.7726 4.61664 -71.8979 -1331.48 138.396 6.42718 106.833 -1694.41 ENERGY: 1148 704.8804 4958.1916 12826.6874 41.6661 -229705.6404 8357.8265 48.9195 0.0000 0.0000 -202767.4689 0.0000 -202767.4689 -202767.4689 0.0000 10468.8100 -1421.1787 942428.8637 10468.8100 -1421.1787 LINE MINIMIZER BRACKET: DX 0.00188404 0.00188404 DU -40.2593 204.006 DUDX -85566.2 43112 173798 PRESSURE: 1149 10647.2 14.0608 50.4479 10.9522 11021.5 137.317 12.679 117.057 9670.07 GPRESSURE: 1149 -1272.39 -44.8269 3.55773 -62.2982 -1338.2 141.413 8.19569 118.298 -1663.13 ENERGY: 1149 513.4948 4905.9943 12827.4580 40.9232 -229549.1266 8227.4623 48.8093 0.0000 0.0000 -202984.9848 0.0000 -202984.9848 -202984.9848 0.0000 10446.2536 -1424.5739 942428.8637 10446.2536 -1424.5739 LINE MINIMIZER BRACKET: DX 0.0012542 0.000629841 DU -53.7693 13.51 DUDX -85566.2 -143.503 43112 PRESSURE: 1150 10648.7 13.8497 50.4709 10.7395 11022.2 137.257 12.7089 116.985 9669.79 GPRESSURE: 1150 -1271.48 -45.0191 3.58358 -62.5109 -1338.01 141.357 8.15245 118.031 -1663.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 515.3125 4906.3994 12827.4096 40.9303 -229553.9279 8230.1636 48.8105 0.0000 0.0000 -202984.9020 0.0000 -202984.9020 -202984.9020 0.0000 10446.9031 -1424.4574 942428.8637 10446.9031 -1424.4574 LINE MINIMIZER BRACKET: DX 0.0012542 6.29841e-05 DU -53.7693 0.0828118 DUDX -85566.2 -143.503 4168.78 PRESSURE: 1151 10647.4 14.0433 50.4531 10.9335 11021.5 137.316 12.6846 117.056 9670.05 GPRESSURE: 1151 -1272.31 -44.8436 3.56201 -62.3157 -1338.18 141.411 8.19391 118.277 -1663.2 ENERGY: 1151 513.6697 4906.0327 12827.4531 40.9239 -229549.6021 8227.7281 48.8095 0.0000 0.0000 -202984.9852 0.0000 -202984.9852 -202984.9852 0.0000 10446.3180 -1424.5632 942428.8637 10446.3180 -1424.5632 LINE MINIMIZER BRACKET: DX 6.29841e-06 5.66857e-05 DU -0.000356435 0.0831682 DUDX -143.503 287.524 4168.78 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 117150 TO 117.15 PRESSURE: 1152 10617.4 27.143 52.1426 24.113 11024.3 118.603 14.3753 98.3902 9717.01 GPRESSURE: 1152 -1300.81 -31.4951 6.02169 -50.0695 -1331.83 120.29 9.58353 99.2115 -1614.13 ENERGY: 1152 612.0892 4910.4526 12827.1539 40.1664 -229559.9062 8211.9880 48.8352 0.0000 0.0000 -202909.2210 0.0000 -202909.2210 -202909.2210 0.0000 10452.8933 -1415.5923 942428.8637 10452.8933 -1415.5923 LINE MINIMIZER BRACKET: DX 0 0.00138242 DU 0 75.7642 DUDX -117150 -117150 226667 PRESSURE: 1153 10639.5 18.9865 51.0561 15.9043 11025.3 130.792 13.2885 110.547 9688.4 GPRESSURE: 1153 -1279.29 -39.7684 4.48276 -57.6179 -1332.85 134.131 8.74302 111.689 -1644.05 ENERGY: 1153 502.4732 4899.6773 12827.2468 40.5604 -229553.2263 8221.9151 48.8038 0.0000 0.0000 -203012.5496 0.0000 -203012.5496 -203012.5496 0.0000 10451.0449 -1418.7270 942428.8637 10451.0449 -1418.7270 LINE MINIMIZER BRACKET: DX 0.000470907 0.000911511 DU -27.5645 103.329 DUDX -117150 14.5145 226667 LINE MINIMIZER REDUCING GRADIENT FROM 46811.6 TO 46.8116 PRESSURE: 1154 10647.7 22.3274 40.8531 19.3867 10997.6 158.773 3.17495 138.832 9630.93 GPRESSURE: 1154 -1269.19 -37.5191 -5.02329 -60.6478 -1356.89 164.187 -0.367665 145.28 -1701.93 ENERGY: 1154 675.3993 4962.0497 12829.1071 42.4486 -229651.7101 8185.8539 48.8581 0.0000 0.0000 -202907.9934 0.0000 -202907.9934 -202907.9934 0.0000 10425.4191 -1442.6709 942428.8637 10425.4191 -1442.6709 LINE MINIMIZER BRACKET: DX 0 0.00514062 DU 0 104.556 DUDX -46811.6 -46811.6 87396.8 PRESSURE: 1155 10643.9 20.5839 47.2303 17.5511 11018.1 139.997 9.4937 119.857 9671.4 GPRESSURE: 1155 -1272.29 -38.5094 1.339 -58.1513 -1337.1 144.41 5.71083 123.186 -1661.3 ENERGY: 1155 515.9130 4897.6999 12827.2333 40.1898 -229590.2524 8205.8955 48.8113 0.0000 0.0000 -203054.5096 0.0000 -203054.5096 -203054.5096 0.0000 10444.4901 -1423.5634 942428.8637 10444.4901 -1423.5634 LINE MINIMIZER BRACKET: DX 0.00179179 0.00334883 DU -41.9599 146.516 DUDX -46811.6 21.5366 87396.8 LINE MINIMIZER REDUCING GRADIENT FROM 105517 TO 105.517 PRESSURE: 1156 10606.6 16.5154 40.5212 13.4779 11020.7 108.426 2.90894 88.5617 9639.44 GPRESSURE: 1156 -1314.33 -37.5581 -3.33355 -67.4094 -1343.73 116.886 -1.80577 86.9718 -1696.38 ENERGY: 1156 612.4216 4928.1261 12827.2445 42.0909 -229672.7887 8176.8953 48.8488 0.0000 0.0000 -203037.1615 0.0000 -203037.1615 -203037.1615 0.0000 10422.2798 -1451.4790 942428.8637 10422.2798 -1451.4790 LINE MINIMIZER BRACKET: DX 0 0.00242568 DU 0 17.348 DUDX -105517 -105517 119609 PRESSURE: 1157 10628 19.133 44.2994 16.0979 11022 125.009 6.6207 104.999 9658.46 GPRESSURE: 1157 -1289.9 -37.637 -0.625899 -62.07 -1337.33 131.375 2.36835 106.105 -1675.65 ENERGY: 1157 513.6197 4898.1359 12826.8728 40.7816 -229631.5915 8189.0206 48.8091 0.0000 0.0000 -203114.3517 0.0000 -203114.3517 -203114.3517 0.0000 10436.1427 -1434.2940 942428.8637 10436.1427 -1434.2940 LINE MINIMIZER BRACKET: DX 0.00113585 0.00128983 DU -59.8422 77.1902 DUDX -105517 71.0886 119609 LINE MINIMIZER REDUCING GRADIENT FROM 116267 TO 116.267 PRESSURE: 1158 10644.3 20.4594 52.1851 17.5319 10987.4 144.618 14.6625 124.752 9691.63 GPRESSURE: 1158 -1288.36 -26.7528 13.2268 -61.8683 -1395.05 149.661 8.88128 117.633 -1646.42 ENERGY: 1158 584.5809 4918.6438 12826.2290 40.5298 -229731.2306 8172.5037 48.7905 0.0000 0.0000 -203139.9528 0.0000 -203139.9528 -203139.9528 0.0000 10441.1181 -1443.2746 942428.8637 10441.1181 -1443.2746 PRESSURE: 1159 10654.4 18.5578 61.4717 15.7368 10940.9 166.477 24.1064 146.752 9714.23 GPRESSURE: 1159 -1297.79 -19.8831 26.7183 -65.8141 -1468.62 169.135 15.2723 130.328 -1625.52 ENERGY: 1159 943.1921 5013.4059 12827.1082 40.7547 -229806.7520 8181.5172 48.8353 0.0000 0.0000 -202751.9385 0.0000 -202751.9385 -202751.9385 0.0000 10436.4893 -1463.9776 942428.8637 10436.4893 -1463.9776 LINE MINIMIZER BRACKET: DX 0.00200284 0.00200284 DU -25.601 388.014 DUDX -116267 90565.2 296301 PRESSURE: 1160 10637.9 20.2766 48.5671 17.3018 11004 135.76 10.9759 115.831 9678.39 GPRESSURE: 1160 -1288.75 -30.1367 6.83622 -60.6147 -1367.71 141.797 6.06983 113.441 -1659.23 TIMING: 1160 CPU: 4.93089, 0.00390924/step Wall: 4.93089, 0.00390924/step, 0.000912155 hours remaining, 255.144531 MB of memory 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 518.0018 4900.5506 12826.3246 40.5798 -229690.5229 8176.5155 48.7908 0.0000 0.0000 -203179.7598 0.0000 -203179.7598 -203179.7598 0.0000 10440.0905 -1438.5639 942428.8637 10440.0905 -1438.5639 LINE MINIMIZER BRACKET: DX 0.00112528 0.000877559 DU -65.408 39.807 DUDX -116267 -12.5422 90565.2 LINE MINIMIZER REDUCING GRADIENT FROM 123184 TO 123.184 PRESSURE: 1161 10591.9 50.5838 38.6112 47.8885 11020.3 126.378 1.22491 106.479 9656.31 GPRESSURE: 1161 -1352.69 8.14385 0.903088 -32.7791 -1369.27 127.435 -0.0244174 107.603 -1695.04 ENERGY: 1161 564.5198 4920.9212 12825.6729 40.9175 -229788.6235 8172.6811 48.7811 0.0000 0.0000 -203215.1298 0.0000 -203215.1298 -203215.1298 0.0000 10422.8448 -1472.3318 942428.8637 10422.8448 -1472.3318 PRESSURE: 1162 10540.5 77.2002 26.1074 74.7816 11021.8 118.357 -11.0743 98.4869 9629.9 GPRESSURE: 1162 -1423.92 43.1147 -7.14511 -8.16412 -1386.24 114.492 -8.15512 103.255 -1734.57 ENERGY: 1162 893.9866 5014.2173 12826.7783 43.8042 -229856.4264 8200.4300 48.8778 0.0000 0.0000 -202828.3323 0.0000 -202828.3323 -202828.3323 0.0000 10397.3910 -1514.9109 942428.8637 10397.3910 -1514.9109 LINE MINIMIZER BRACKET: DX 0.00200573 0.00200573 DU -35.3701 386.798 DUDX -123184 87706 297424 PRESSURE: 1163 10611.7 38.4167 43.0766 35.604 11015.3 130.12 5.60555 110.206 9666.01 GPRESSURE: 1163 -1325.21 -7.39887 3.62764 -43.9905 -1366.79 133.242 2.80345 109.861 -1679.67 ENERGY: 1163 510.8249 4903.5092 12825.7309 40.4626 -229751.3772 8170.3391 48.7722 0.0000 0.0000 -203251.7384 0.0000 -203251.7384 -203251.7384 0.0000 10430.9961 -1457.2255 942428.8637 10430.9961 -1457.2255 LINE MINIMIZER BRACKET: DX 0.00117075 0.000834981 DU -71.9786 36.6085 DUDX -123184 -10.785 87706 LINE MINIMIZER REDUCING GRADIENT FROM 121963 TO 121.963 PRESSURE: 1164 10652.9 20.4825 50.5318 17.9453 10991 141.26 13.2153 121.474 9667.77 GPRESSURE: 1164 -1300.07 -22.6469 9.8834 -68.4557 -1402.99 141.155 12.1011 123.527 -1686.56 ENERGY: 1164 572.6811 4919.3486 12823.9731 41.6184 -229862.7431 8181.3711 48.7249 0.0000 0.0000 -203275.0260 0.0000 -203275.0260 -203275.0260 0.0000 10437.2356 -1463.2056 942428.8637 10437.2356 -1463.2056 PRESSURE: 1165 10688.6 1.18747 58.7803 -1.0764 10954.1 154.56 21.6199 134.903 9659.03 GPRESSURE: 1165 -1284.54 -40.0972 15.0454 -95.0255 -1455.32 150.075 20.5014 138.14 -1701.84 ENERGY: 1165 920.0160 5016.2242 12823.8955 45.2820 -229946.1899 8221.9340 48.7497 0.0000 0.0000 -202870.0886 0.0000 -202870.0886 -202870.0886 0.0000 10433.9274 -1480.5648 942428.8637 10433.9274 -1480.5648 LINE MINIMIZER BRACKET: DX 0.00194969 0.00194969 DU -23.2876 404.937 DUDX -121963 97917.8 316825 PRESSURE: 1166 10635.2 28.633 47.1286 25.9726 11003.3 136.039 9.7429 116.198 9668.26 GPRESSURE: 1166 -1310.11 -15.5535 7.23276 -57.2844 -1384.87 137.517 8.08709 117.343 -1682.47 ENERGY: 1166 509.7951 4902.3347 12824.5465 40.7869 -229816.5786 8172.7206 48.7371 0.0000 0.0000 -203317.6578 0.0000 -203317.6578 -203317.6578 0.0000 10435.6062 -1459.1518 942428.8637 10435.6062 -1459.1518 LINE MINIMIZER BRACKET: DX 0.00108083 0.000868862 DU -65.9194 42.6318 DUDX -121963 -52.1399 97917.8 LINE MINIMIZER REDUCING GRADIENT FROM 101627 TO 101.627 PRESSURE: 1167 10638.5 36.3471 31.1267 33.9121 11039.7 110.321 -6.26567 90.742 9707.35 GPRESSURE: 1167 -1311.87 -7.62409 -11.0721 -51.145 -1345.16 111.297 -15.9093 81.5092 -1651.37 ENERGY: 1167 568.5747 4901.1396 12822.9690 40.9453 -229890.4344 8180.2591 48.7048 0.0000 0.0000 -203327.8419 0.0000 -203327.8419 -203327.8419 0.0000 10461.8290 -1436.1346 942428.8637 10461.8290 -1436.1346 PRESSURE: 1168 10635.7 41.5496 15.6659 39.3412 11062.3 86.9672 -21.7337 67.6492 9735.77 GPRESSURE: 1168 -1323.47 -2.40885 -29.2454 -47.6805 -1321.33 86.7656 -39.6811 47.3293 -1630.23 ENERGY: 1168 884.3204 4964.4488 12822.8272 41.8613 -229947.1687 8206.3542 48.7535 0.0000 0.0000 -202978.6034 0.0000 -202978.6034 -202978.6034 0.0000 10477.9373 -1425.0083 942428.8637 10477.9373 -1425.0083 LINE MINIMIZER BRACKET: DX 0.00187316 0.00187316 DU -10.1842 349.239 DUDX -101627 90601.2 282000 PRESSURE: 1169 10637.7 33.023 38.6107 30.4822 11024.2 122.157 1.2219 102.454 9690.22 GPRESSURE: 1169 -1309.84 -11.0166 -2.45156 -53.7123 -1361.93 123.461 -4.60123 98.2346 -1664.82 ENERGY: 1169 508.8642 4893.5829 12823.5319 40.7754 -229857.7604 8174.3340 48.7099 0.0000 0.0000 -203367.9620 0.0000 -203367.9620 -203367.9620 0.0000 10450.6969 -1445.5303 942428.8637 10450.6969 -1445.5303 LINE MINIMIZER BRACKET: DX 0.000989599 0.000883556 DU -50.3042 40.12 DUDX -101627 -45.5402 90601.2 LINE MINIMIZER REDUCING GRADIENT FROM 85508 TO 85.508 PRESSURE: 1170 10617.4 26.0311 41.4377 23.8733 10987.2 143.986 3.87235 124.59 9641.87 GPRESSURE: 1170 -1326.69 -20.7478 -4.37359 -55.4357 -1388.12 149.14 -3.92642 125.214 -1717.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 577.8902 4908.6925 12822.2801 40.4064 -229964.9705 8199.7755 48.7050 0.0000 0.0000 -203367.2209 0.0000 -203367.2209 -203367.2209 0.0000 10415.4851 -1477.5804 942428.8637 10415.4851 -1477.5804 LINE MINIMIZER BRACKET: DX 0 0.00238786 DU 0 0.741072 DUDX -85508 -85508 86148.7 PRESSURE: 1171 10628.5 29.923 39.8406 27.5724 11007.7 132.81 2.36326 113.259 9667.5 GPRESSURE: 1171 -1316.83 -15.4742 -3.37102 -54.1935 -1372.62 136.163 -4.23874 111.583 -1689.95 ENERGY: 1171 509.4289 4889.6628 12822.6031 40.3669 -229913.6861 8184.1518 48.6909 0.0000 0.0000 -203418.7818 0.0000 -203418.7818 -203418.7818 0.0000 10434.5789 -1459.7994 942428.8637 10434.5789 -1459.7994 LINE MINIMIZER BRACKET: DX 0.00118961 0.00119825 DU -50.8199 51.5609 DUDX -85508 -16.3217 86148.7 LINE MINIMIZER REDUCING GRADIENT FROM 78264.4 TO 78.2644 PRESSURE: 1172 10626.5 35.0628 49.9408 33.0372 11003.8 126.895 12.3463 107.498 9679.07 GPRESSURE: 1172 -1313.63 -12.813 2.68054 -47.7663 -1376 127.304 12.0419 112.219 -1672.95 ENERGY: 1172 545.6253 4893.7632 12821.1705 40.4144 -229984.3914 8197.3665 48.6477 0.0000 0.0000 -203437.4037 0.0000 -203437.4037 -203437.4037 0.0000 10436.4599 -1454.1944 942428.8637 10436.4599 -1454.1944 PRESSURE: 1173 10621.9 39.506 59.6363 37.8042 10985.9 122.207 21.9233 102.961 9683.87 GPRESSURE: 1173 -1315.18 -11.1856 7.91751 -42.3064 -1394.25 119.159 27.6041 113.528 -1662.11 ENERGY: 1173 763.5419 4946.8657 12821.0776 41.8980 -230042.6084 8223.5551 48.6377 0.0000 0.0000 -203197.0324 0.0000 -203197.0324 -203197.0324 0.0000 10430.5544 -1457.1831 942428.8637 10430.5544 -1457.1831 LINE MINIMIZER BRACKET: DX 0.00189612 0.00189612 DU -18.6219 240.371 DUDX -78264.4 58551.7 194909 PRESSURE: 1174 10627.7 32.9452 45.6627 30.7811 11007.2 129.277 8.11904 109.815 9674.94 GPRESSURE: 1174 -1314.42 -13.822 0.189915 -50.4009 -1372.74 131.011 5.15078 111.855 -1679.48 ENERGY: 1174 507.9028 4885.9507 12821.6207 40.2149 -229955.6363 8190.1030 48.6622 0.0000 0.0000 -203461.1820 0.0000 -203461.1820 -203461.1820 0.0000 10436.6012 -1455.5492 942428.8637 10436.6012 -1455.5492 LINE MINIMIZER BRACKET: DX 0.00108424 0.000811881 DU -42.4002 23.7783 DUDX -78264.4 4.63006 58551.7 LINE MINIMIZER REDUCING GRADIENT FROM 79635 TO 79.635 PRESSURE: 1175 10624.8 21.4934 43.227 19.5833 10987.9 131.991 5.61349 112.62 9665.64 GPRESSURE: 1175 -1322.85 -26.0285 -4.63996 -59.2746 -1405.51 131.772 2.77231 110.146 -1695.25 ENERGY: 1175 545.7060 4898.8008 12821.1349 40.5023 -230044.8951 8210.0209 48.6135 0.0000 0.0000 -203480.1167 0.0000 -203480.1167 -203480.1167 0.0000 10426.1200 -1474.5332 942428.8637 10426.1200 -1474.5332 PRESSURE: 1176 10619 8.02903 42.6162 6.37343 10956.1 137.027 4.93274 117.748 9650.37 GPRESSURE: 1176 -1336.75 -40.4491 -8.64579 -70.3296 -1452.51 134.287 1.22902 110.197 -1716.35 ENERGY: 1176 758.4926 4960.9318 12821.7691 41.8078 -230119.7570 8243.3643 48.6098 0.0000 0.0000 -203244.7816 0.0000 -203244.7816 -203244.7816 0.0000 10408.5021 -1501.8704 942428.8637 10408.5021 -1501.8704 LINE MINIMIZER BRACKET: DX 0.0018321 0.0018321 DU -18.9347 235.335 DUDX -79635 59028.6 197740 PRESSURE: 1177 10626.4 26.6141 44.0497 24.5955 10997.6 130.556 6.46571 111.146 9670.33 GPRESSURE: 1177 -1318.58 -20.558 -2.66429 -55.2343 -1389.82 131.24 3.69926 110.669 -1687.88 ENERGY: 1177 508.1961 4887.3558 12821.2046 40.2575 -230008.6121 8199.8952 48.6287 0.0000 0.0000 -203503.0742 0.0000 -203503.0742 -203503.0742 0.0000 10431.4596 -1465.4240 942428.8637 10431.4596 -1465.4240 LINE MINIMIZER BRACKET: DX 0.00105254 0.000779559 DU -41.8922 22.9575 DUDX -79635 -7.37931 59028.6 LINE MINIMIZER REDUCING GRADIENT FROM 73399.7 TO 73.3997 PRESSURE: 1178 10645.8 38.0309 34.3967 36.3442 11039.3 124.505 -3.30268 105.084 9669.22 GPRESSURE: 1178 -1315.32 -11.252 -14.1134 -37.4463 -1367.27 126.149 -11.1526 100.456 -1707.07 ENERGY: 1178 551.8827 4902.4570 12820.6909 40.3558 -230102.6446 8228.1221 48.5719 0.0000 0.0000 -203510.5643 0.0000 -203510.5643 -203510.5643 0.0000 10451.4488 -1463.2191 942428.8637 10451.4488 -1463.2191 PRESSURE: 1179 10662.1 47.8603 24.9041 46.505 11067.5 121.504 -12.9112 102.072 9659.86 GPRESSURE: 1179 -1317.53 -3.6093 -25.7263 -21.2605 -1359.08 123.699 -26.076 92.9183 -1733.71 ENERGY: 1179 810.2586 4976.2951 12821.5292 41.4726 -230175.4225 8274.8590 48.5989 0.0000 0.0000 -203202.4092 0.0000 -203202.4092 -203202.4092 0.0000 10463.1516 -1470.1048 942428.8637 10463.1516 -1470.1048 LINE MINIMIZER BRACKET: DX 0.00225464 0.00225464 DU -7.49014 308.155 DUDX -73399.7 66693.9 206391 PRESSURE: 1180 10636.9 32.7979 38.9701 30.9528 11021.2 127.006 1.326 107.59 9670.76 GPRESSURE: 1180 -1316.17 -14.8679 -9.50505 -45.7142 -1372.06 128.705 -4.5916 104.201 -1698.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 504.3254 4887.8938 12820.7654 40.1786 -230060.5098 8212.3458 48.5885 0.0000 0.0000 -203546.4123 0.0000 -203546.4123 -203546.4123 0.0000 10442.9528 -1462.2179 942428.8637 10442.9528 -1462.2179 LINE MINIMIZER BRACKET: DX 0.00118081 0.00107383 DU -43.3381 35.848 DUDX -73399.7 -10.3687 66693.9 LINE MINIMIZER REDUCING GRADIENT FROM 73007.6 TO 73.0076 PRESSURE: 1181 10658.3 25.8918 41.8584 24.4813 11006.8 129.174 4.13122 109.639 9722.66 GPRESSURE: 1181 -1320.11 -22.1771 -5.13355 -50.091 -1409.31 128.255 -1.00041 111.744 -1658.92 ENERGY: 1181 551.9448 4906.9507 12819.3925 40.3959 -230169.4830 8243.5136 48.5132 0.0000 0.0000 -203558.7723 0.0000 -203558.7723 -203558.7723 0.0000 10462.5755 -1462.7842 942428.8637 10462.5755 -1462.7842 PRESSURE: 1182 10677.6 17.2915 45.2125 16.3156 10978.9 134.108 7.40022 114.456 9766.62 GPRESSURE: 1182 -1328.2 -31.3867 -1.50723 -56.2621 -1461.94 130.04 1.99178 121.341 -1626.55 ENERGY: 1182 801.7479 4987.6469 12819.4769 42.0816 -230255.9530 8293.7548 48.4978 0.0000 0.0000 -203262.7471 0.0000 -203262.7471 -203262.7471 0.0000 10474.3725 -1472.2278 942428.8637 10474.3725 -1472.2278 LINE MINIMIZER BRACKET: DX 0.00228473 0.00228473 DU -12.3601 296.025 DUDX -73007.6 62079.7 196726 PRESSURE: 1183 10648.7 29.2814 40.4785 27.6716 11015.1 127.836 2.78855 108.356 9699.78 GPRESSURE: 1183 -1317.78 -18.5767 -7.03356 -47.8706 -1390.27 128.199 -2.58148 108.019 -1676.2 ENERGY: 1183 504.8293 4890.6012 12819.8435 40.1098 -230122.1554 8226.8109 48.5404 0.0000 0.0000 -203591.4203 0.0000 -203591.4203 -203591.4203 0.0000 10454.5233 -1461.4167 942428.8637 10454.5233 -1461.4167 LINE MINIMIZER BRACKET: DX 0.00123393 0.00105079 DU -45.0081 32.648 DUDX -73007.6 -35.402 62079.7 LINE MINIMIZER REDUCING GRADIENT FROM 71586.1 TO 71.5861 PRESSURE: 1184 10672.1 39.6282 38.4653 38.266 11056.1 123.994 0.721163 104.492 9682.41 GPRESSURE: 1184 -1296.42 -10.7695 -6.95316 -42.3189 -1350.97 120.755 -4.47043 105.298 -1699.45 ENERGY: 1184 533.5472 4895.7976 12818.0249 40.8543 -230195.2435 8252.0935 48.4959 0.0000 0.0000 -203606.4301 0.0000 -203606.4301 -203606.4301 0.0000 10470.1933 -1448.9477 942428.8637 10470.1933 -1448.9477 PRESSURE: 1185 10693.7 48.542 37.2998 47.429 11084.7 121.312 -0.499375 101.786 9659.82 GPRESSURE: 1185 -1278.37 -4.7651 -6.30199 -38.5477 -1324.7 114.263 -5.76577 103.489 -1727.38 ENERGY: 1185 711.5089 4937.8203 12817.0640 42.4908 -230257.1029 8287.2402 48.5006 0.0000 0.0000 -203412.4782 0.0000 -203412.4782 -203412.4782 0.0000 10479.3765 -1443.4837 942428.8637 10479.3765 -1443.4837 LINE MINIMIZER BRACKET: DX 0.0016714 0.0016714 DU -15.0098 193.952 DUDX -71586.1 53551.7 178396 PRESSURE: 1186 10662.3 35.3712 39.2249 33.9023 11040 125.499 1.50351 106.007 9690.48 GPRESSURE: 1186 -1305.16 -13.8896 -7.0497 -44.4809 -1366.2 123.838 -3.72558 106.361 -1688.93 ENERGY: 1186 503.0143 4889.0067 12818.6987 40.4269 -230165.3304 8240.0518 48.5089 0.0000 0.0000 -203625.6230 0.0000 -203625.6230 -203625.6230 0.0000 10464.2763 -1453.4294 942428.8637 10464.2763 -1453.4294 LINE MINIMIZER BRACKET: DX 0.000955717 0.000715683 DU -34.2026 19.1929 DUDX -71586.1 -14.2519 53551.7 LINE MINIMIZER REDUCING GRADIENT FROM 62783.9 TO 62.7839 PRESSURE: 1187 10635 16.595 36.8818 15.3772 10994.5 122.683 -1.03445 103.268 9697.58 GPRESSURE: 1187 -1327.14 -31.6717 -7.36159 -63.7638 -1409.02 121.56 -8.26631 107.166 -1673.09 ENERGY: 1187 546.2900 4901.5521 12815.6544 40.8889 -230263.9427 8274.3802 48.4577 0.0000 0.0000 -203636.7194 0.0000 -203636.7194 -203636.7194 0.0000 10442.3455 -1469.7510 942428.8637 10442.3455 -1469.7510 PRESSURE: 1188 10604.9 -3.39217 35.105 -4.3596 10935.4 123.2 -3.00643 103.86 9698.45 GPRESSURE: 1188 -1353.57 -50.2735 -7.84001 -83.7319 -1466.31 122.122 -12.8797 110.86 -1663.65 ENERGY: 1188 757.0028 4969.3607 12813.9557 42.2633 -230348.1084 8322.2496 48.4373 0.0000 0.0000 -203394.8390 0.0000 -203394.8390 -203394.8390 0.0000 10412.9096 -1494.5132 942428.8637 10412.9096 -1494.5132 LINE MINIMIZER BRACKET: DX 0.00218637 0.00218637 DU -11.0964 241.88 DUDX -62783.9 52676.6 168532 PRESSURE: 1189 10647.8 25.2961 37.8788 23.964 11016.9 123.561 0.052075 104.11 9695.12 GPRESSURE: 1189 -1316.56 -23.4552 -7.19412 -54.8932 -1387.7 122.253 -6.18298 106.439 -1679.52 ENERGY: 1189 505.7871 4889.0188 12816.8747 40.5661 -230220.7799 8257.0358 48.4773 0.0000 0.0000 -203663.0201 0.0000 -203663.0201 -203663.0201 0.0000 10453.2748 -1461.2594 942428.8637 10453.2748 -1461.2594 LINE MINIMIZER BRACKET: DX 0.00118925 0.000997115 DU -37.3971 26.3007 DUDX -62783.9 -61.1579 52676.6 LINE MINIMIZER REDUCING GRADIENT FROM 62371.4 TO 62.3714 PRESSURE: 1190 10681.6 41.1888 39.4401 40.1194 11043.4 121.404 1.3633 102.016 9696.81 GPRESSURE: 1190 -1274.2 -3.23866 -2.1026 -34.4531 -1355.32 123.532 -7.1957 106.517 -1677.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 544.0671 4894.1504 12814.7884 40.7385 -230302.2941 8290.5092 48.4546 0.0000 0.0000 -203669.5860 0.0000 -203669.5860 -203669.5860 0.0000 10473.9477 -1435.6450 942428.8637 10473.9477 -1435.6450 PRESSURE: 1191 10712 55.5856 42.0171 54.7781 11057.3 121.941 3.68986 102.619 9691.71 GPRESSURE: 1191 -1236.52 15.3081 3.37384 -15.6072 -1336.45 127.156 -7.64046 108.945 -1681.52 ENERGY: 1191 753.1287 4948.2357 12813.9530 41.9799 -230370.6354 8336.8052 48.5001 0.0000 0.0000 -203428.0328 0.0000 -203428.0328 -203428.0328 0.0000 10487.0224 -1418.1628 942428.8637 10487.0224 -1418.1628 LINE MINIMIZER BRACKET: DX 0.00209735 0.00209735 DU -6.56593 241.553 DUDX -62371.4 56060.9 174279 PRESSURE: 1192 10666 33.8461 38.5761 32.6527 11032.5 122.091 0.617161 102.674 9696.84 GPRESSURE: 1192 -1293.68 -12.6045 -4.56221 -43.9369 -1368.96 122.639 -6.78915 106.199 -1677.66 ENERGY: 1192 504.6636 4885.5688 12815.6190 40.5248 -230265.3411 8273.0657 48.4568 0.0000 0.0000 -203697.4425 0.0000 -203697.4425 -203697.4425 0.0000 10465.0995 -1446.7651 942428.8637 10465.0995 -1446.7651 LINE MINIMIZER BRACKET: DX 0.00110414 0.000993213 DU -34.4225 27.8565 DUDX -62371.4 -11.4485 56060.9 LINE MINIMIZER REDUCING GRADIENT FROM 60853.5 TO 60.8535 PRESSURE: 1193 10639.5 16.3017 32.8333 15.372 11007.4 110.333 -5.39393 90.9711 9655.1 GPRESSURE: 1193 -1333.95 -30.0091 -10.1699 -60.5397 -1401.11 113.096 -17.0018 93.0347 -1735 ENERGY: 1193 552.6168 4907.2189 12814.2292 41.3819 -230374.1426 8318.4411 48.4430 0.0000 0.0000 -203691.8118 0.0000 -203691.8118 -203691.8118 0.0000 10433.9958 -1490.0206 942428.8637 10433.9958 -1490.0206 LINE MINIMIZER BRACKET: DX 0 0.00230048 DU 0 5.63072 DUDX -60853.5 -60853.5 65788.8 PRESSURE: 1194 10653.8 25.6485 35.8242 24.5822 11022.1 116.266 -2.26366 96.8755 9677.89 GPRESSURE: 1194 -1312.25 -20.6971 -7.18185 -51.6582 -1382.51 117.976 -11.6389 99.7833 -1704.19 ENERGY: 1194 502.7338 4888.8428 12814.7629 40.7721 -230319.6278 8292.9844 48.4403 0.0000 0.0000 -203731.0914 0.0000 -203731.0914 -203731.0914 0.0000 10451.2704 -1466.3192 942428.8637 10451.2704 -1466.3192 LINE MINIMIZER BRACKET: DX 0.00110576 0.00119472 DU -33.6489 39.2796 DUDX -60853.5 -17.351 65788.8 LINE MINIMIZER REDUCING GRADIENT FROM 58797.6 TO 58.7976 PRESSURE: 1195 10718.5 41.68 35.3748 40.9001 11073.6 127.809 -3.04832 108.48 9750.92 GPRESSURE: 1195 -1266.65 -10.1187 -13.4959 -38.4254 -1349.08 131.301 -12.964 115.69 -1630.89 ENERGY: 1195 567.1249 4893.7163 12812.7372 40.3831 -230428.4787 8343.2706 48.3777 0.0000 0.0000 -203722.8689 0.0000 -203722.8689 -203722.8689 0.0000 10514.3575 -1415.5394 942428.8637 10514.3575 -1415.5394 LINE MINIMIZER BRACKET: DX 0 0.00263766 DU 0 8.22248 DUDX -58797.6 -58797.6 65071.3 PRESSURE: 1196 10685 33.4788 35.5611 32.5488 11048.4 121.4 -2.68638 102.038 9713.75 GPRESSURE: 1196 -1289.84 -15.4659 -10.0753 -45.2004 -1364.67 124.078 -12.1799 107.088 -1668.22 ENERGY: 1196 506.0091 4883.1828 12813.6055 40.4051 -230373.9682 8314.4465 48.4032 0.0000 0.0000 -203767.9161 0.0000 -203767.9161 -203767.9161 0.0000 10482.3875 -1440.9111 942428.8637 10482.3875 -1440.9111 LINE MINIMIZER BRACKET: DX 0.00125243 0.00138523 DU -36.8248 45.0472 DUDX -58797.6 -22.0963 65071.3 LINE MINIMIZER REDUCING GRADIENT FROM 63498.6 TO 63.4986 PRESSURE: 1197 10682.8 25.6725 38.9044 25.043 11037 110.584 0.381599 91.1857 9723.47 GPRESSURE: 1197 -1310.77 -16.5742 -4.59585 -47.6162 -1396.17 117.23 -9.80975 96.7924 -1667.96 ENERGY: 1197 545.5853 4897.5959 12812.6483 40.5052 -230483.1633 8362.3172 48.3466 0.0000 0.0000 -203776.1648 0.0000 -203776.1648 -203776.1648 0.0000 10481.0919 -1458.3013 942428.8637 10481.0919 -1458.3013 PRESSURE: 1198 10676.2 16.0561 43.1192 15.7276 11013.8 102.038 4.32219 82.6 9727.5 GPRESSURE: 1198 -1336.93 -19.6804 1.24529 -51.9294 -1439.83 112.336 -6.99575 88.5598 -1672.5 ENERGY: 1198 754.5390 4960.1769 12812.8151 41.6954 -230575.9249 8424.4551 48.3525 0.0000 0.0000 -203533.8909 0.0000 -203533.8909 -203533.8909 0.0000 10472.5025 -1483.0834 942428.8637 10472.5025 -1483.0834 LINE MINIMIZER BRACKET: DX 0.0021 0.0021 DU -8.24861 242.274 DUDX -63498.6 55682.2 174952 PRESSURE: 1199 10684.4 29.5523 37.2452 28.7817 11043.8 115.361 -1.14964 95.9798 9719.66 GPRESSURE: 1199 -1300.33 -15.8013 -7.18843 -46.2449 -1379.94 120.19 -10.9551 101.349 -1667.47 ENERGY: 1199 505.9378 4884.9279 12812.9553 40.3268 -230434.1889 8338.2088 48.3652 0.0000 0.0000 -203803.4672 0.0000 -203803.4672 -203803.4672 0.0000 10482.6167 -1449.2440 942428.8637 10482.6167 -1449.2440 LINE MINIMIZER BRACKET: DX 0.00111919 0.000980812 DU -35.5511 27.3025 DUDX -63498.6 -5.93692 55682.2 LINE MINIMIZER REDUCING GRADIENT FROM 64472.8 TO 64.4728 PRESSURE: 1200 10748.4 47.4188 36.2975 47.0628 11094.2 123.174 -2.34777 103.687 9720.07 GPRESSURE: 1200 -1243.2 0.362861 -3.81892 -27.6758 -1340.99 126.289 -15.3662 103.411 -1678.46 TIMING: 1200 CPU: 5.088, 0.00392774/step Wall: 5.088, 0.00392774/step, 0.000872832 hours remaining, 255.144531 MB of memory 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 541.2457 4897.5873 12810.9177 40.8275 -230533.9989 8388.8802 48.3111 0.0000 0.0000 -203806.2294 0.0000 -203806.2294 -203806.2294 0.0000 10520.8894 -1420.8835 942428.8637 10520.8894 -1420.8835 PRESSURE: 1201 10807.6 63.6451 35.9741 63.7022 11132 133.103 -2.92318 113.512 9714.42 GPRESSURE: 1201 -1190.04 18.4174 -1.09442 -8.40505 -1311.33 131.873 -20.8145 105.35 -1694.13 ENERGY: 1201 757.2783 4960.0609 12810.0110 42.2930 -230617.2917 8453.5409 48.3044 0.0000 0.0000 -203545.8033 0.0000 -203545.8033 -203545.8033 0.0000 10551.3193 -1398.5028 942428.8637 10551.3193 -1398.5028 LINE MINIMIZER BRACKET: DX 0.00208356 0.00208356 DU -2.76211 260.426 DUDX -64472.8 61776.6 187925 PRESSURE: 1202 10717.7 38.8738 36.674 38.3149 11071.2 119.085 -1.84929 99.6511 9720.65 GPRESSURE: 1202 -1271.46 -9.20297 -5.07957 -37.7661 -1360.49 124.119 -12.6224 103.114 -1672.7 ENERGY: 1202 501.3814 4885.1280 12811.7734 40.4632 -230487.1586 8362.3625 48.3317 0.0000 0.0000 -203837.7185 0.0000 -203837.7185 -203837.7185 0.0000 10503.1566 -1434.8834 942428.8637 10503.1566 -1434.8834 LINE MINIMIZER BRACKET: DX 0.00106367 0.0010199 DU -34.2513 31.4892 DUDX -64472.8 -32.7725 61776.6 LINE MINIMIZER REDUCING GRADIENT FROM 59932.9 TO 59.9329 PRESSURE: 1203 10681.9 18.0297 29.1588 17.9274 11038.7 110.954 -9.5288 91.4924 9760.82 GPRESSURE: 1203 -1314.32 -36.1335 -14.4521 -61.1393 -1395.2 108.762 -16.4606 93.2351 -1633.41 ENERGY: 1203 576.1613 4905.4476 12809.5203 40.6560 -230613.1286 8422.2557 48.2690 0.0000 0.0000 -203810.8188 0.0000 -203810.8188 -203810.8188 0.0000 10493.8053 -1447.6423 942428.8637 10493.8053 -1447.6423 LINE MINIMIZER BRACKET: DX 0 0.00254546 DU 0 26.8997 DUDX -59932.9 -59932.9 81270.3 PRESSURE: 1204 10703.3 30.2976 33.573 29.933 11059.2 115.553 -5.01993 96.1067 9739.35 GPRESSURE: 1204 -1288.64 -20.3138 -8.87291 -47.4053 -1373.33 117.587 -14.0757 98.878 -1654.47 ENERGY: 1204 503.0625 4885.0811 12810.6035 40.3633 -230543.2733 8385.5883 48.2936 0.0000 0.0000 -203870.2810 0.0000 -203870.2810 -203870.2810 0.0000 10500.6190 -1438.8138 942428.8637 10500.6190 -1438.8138 LINE MINIMIZER BRACKET: DX 0.00108195 0.00146351 DU -32.5625 59.4622 DUDX -59932.9 -59.7903 81270.3 LINE MINIMIZER REDUCING GRADIENT FROM 52671.8 TO 52.6718 PRESSURE: 1205 10753.5 42.5877 59.3853 42.6799 11096 130.914 20.7597 111.559 9715.29 GPRESSURE: 1205 -1224.02 -10.0632 16.794 -35.6449 -1327.35 132.221 21.2057 115.484 -1684.63 ENERGY: 1205 573.7068 4888.2161 12809.3622 40.8487 -230669.4444 8453.8140 48.2506 0.0000 0.0000 -203855.2461 0.0000 -203855.2461 -203855.2461 0.0000 10521.6058 -1412.0009 942428.8637 10521.6058 -1412.0009 LINE MINIMIZER BRACKET: DX 0 0.00308601 DU 0 15.0349 DUDX -52671.8 -52671.8 62400.4 PRESSURE: 1206 10727.2 36.3134 45.3152 36.1573 11078 122.285 6.70818 102.882 9729.53 GPRESSURE: 1206 -1257.83 -15.1731 2.84297 -41.6111 -1350.12 124.044 2.03126 106.212 -1667.06 ENERGY: 1206 506.2329 4877.5840 12809.7464 40.2699 -230603.8646 8414.3293 48.2620 0.0000 0.0000 -203907.4402 0.0000 -203907.4402 -203907.4402 0.0000 10511.5757 -1425.0024 942428.8637 10511.5757 -1425.0024 LINE MINIMIZER BRACKET: DX 0.00141236 0.00167364 DU -37.1591 52.1941 DUDX -52671.8 -29.2711 62400.4 LINE MINIMIZER REDUCING GRADIENT FROM 66241 TO 66.241 PRESSURE: 1207 10698.2 19.4246 32.719 19.7994 11044 97.5506 -5.8786 78.1638 9764.55 GPRESSURE: 1207 -1291.28 -30.4477 -16.4078 -54.8064 -1395.5 95.2631 -22.0086 76.9798 -1634.75 ENERGY: 1207 550.8019 4900.0694 12807.4202 41.4111 -230722.6319 8468.0232 48.2339 0.0000 0.0000 -203906.6722 0.0000 -203906.6722 -203906.6722 0.0000 10502.2565 -1440.5104 942428.8637 10502.2565 -1440.5104 LINE MINIMIZER BRACKET: DX 0 0.00202563 DU 0 0.767961 DUDX -66241 -66241 67125.7 PRESSURE: 1208 10713.6 28.1044 38.994 28.2118 11062.7 109.726 0.391847 90.3304 9747.8 GPRESSURE: 1208 -1273.67 -22.5719 -6.74194 -48.0007 -1371.03 109.541 -9.93292 91.4529 -1650.27 ENERGY: 1208 504.9153 4882.5093 12808.4430 40.7009 -230664.9383 8439.2963 48.2400 0.0000 0.0000 -203940.8335 0.0000 -203940.8335 -203940.8335 0.0000 10508.0389 -1431.6545 942428.8637 10508.0389 -1431.6545 LINE MINIMIZER BRACKET: DX 0.00100705 0.00101858 DU -33.3934 34.1613 DUDX -66241 -45.8911 67125.7 LINE MINIMIZER REDUCING GRADIENT FROM 61734.8 TO 61.7348 PRESSURE: 1209 10785.5 55.309 26.6903 56.0481 11134.8 132.533 -11.7939 113.102 9768.57 GPRESSURE: 1209 -1213.91 0.959888 -28.4417 -17.9822 -1319.64 130.594 -37.0067 114.518 -1643.81 ENERGY: 1209 573.1063 4898.9392 12806.9498 41.0631 -230792.9585 8505.0167 48.2299 0.0000 0.0000 -203919.6535 0.0000 -203919.6535 -203919.6535 0.0000 10562.9341 -1392.4505 942428.8637 10562.9341 -1392.4505 LINE MINIMIZER BRACKET: DX 0 0.00254666 DU 0 21.18 DUDX -61734.8 -61734.8 78500.5 PRESSURE: 1210 10746 40.346 33.5332 40.7323 11096.5 119.401 -5.01738 99.991 9758.32 GPRESSURE: 1210 -1246.2 -11.9151 -16.312 -34.5381 -1346.07 118.529 -21.8843 101.294 -1646.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 504.8015 4881.4365 12807.5786 40.7548 -230724.2231 8465.9296 48.2248 0.0000 0.0000 -203975.4974 0.0000 -203975.4974 -203975.4974 0.0000 10533.6332 -1412.7933 942428.8637 10533.6332 -1412.7933 LINE MINIMIZER BRACKET: DX 0.00112216 0.00142451 DU -34.6638 55.8438 DUDX -61734.8 -44.7806 78500.5 LINE MINIMIZER REDUCING GRADIENT FROM 58966.9 TO 58.9669 PRESSURE: 1211 10765 18.9619 47.0738 19.9434 11080.8 119.157 8.5357 99.6996 9769.71 GPRESSURE: 1211 -1248.48 -35.7547 -1.66006 -55.031 -1384.75 120.694 5.45798 105.373 -1655.41 ENERGY: 1211 555.0710 4897.0653 12806.8084 40.8392 -230861.8586 8536.2662 48.2435 0.0000 0.0000 -203977.5650 0.0000 -203977.5650 -203977.5650 0.0000 10538.5123 -1429.5477 942428.8637 10538.5123 -1429.5477 PRESSURE: 1212 10778 -5.88053 59.8244 -4.3034 11050.8 120.789 21.2978 101.286 9774.2 GPRESSURE: 1212 -1257.69 -63.2066 11.6596 -78.9329 -1438.1 123.772 31.5097 110.591 -1670.63 ENERGY: 1212 809.8802 4974.7404 12808.0055 43.2144 -230974.1555 8626.9210 48.3315 0.0000 0.0000 -203663.0624 0.0000 -203663.0624 -203663.0624 0.0000 10534.3491 -1455.4722 942428.8637 10534.3491 -1455.4722 LINE MINIMIZER BRACKET: DX 0.00269734 0.00269734 DU -2.06765 314.503 DUDX -58966.9 57643 175518 PRESSURE: 1213 10756.4 29.9556 40.4875 30.6432 11090.4 119.033 1.9429 99.5991 9765.03 GPRESSURE: 1213 -1246.42 -23.5321 -8.73869 -44.4918 -1363.75 119.501 -7.89843 103.206 -1649.98 ENERGY: 1213 504.6742 4881.6283 12806.9395 40.5207 -230797.0477 8499.2072 48.2256 0.0000 0.0000 -204015.8523 0.0000 -204015.8523 -204015.8523 0.0000 10537.3012 -1420.0508 942428.8637 10537.3012 -1420.0508 LINE MINIMIZER BRACKET: DX 0.00136637 0.00133097 DU -40.3549 38.2873 DUDX -58966.9 -63.0295 57643 PRESSURE: 1214 10757.4 28.905 41.1543 29.6224 11089.6 119.032 2.61033 99.595 9765.57 GPRESSURE: 1214 -1246.54 -24.7041 -8.016 -45.4994 -1365.68 119.618 -6.54984 103.417 -1650.46 ENERGY: 1214 507.4705 4882.4923 12806.9046 40.5280 -230803.8096 8502.7032 48.2266 0.0000 0.0000 -204015.4845 0.0000 -204015.4845 -204015.4845 0.0000 10537.5238 -1420.8961 942428.8637 10537.5238 -1420.8961 LINE MINIMIZER BRACKET: DX 0.00136637 0.000133097 DU -40.3549 0.367797 DUDX -58966.9 -63.0295 5692.44 PRESSURE: 1215 10756.5 29.8529 40.5588 30.5433 11090.4 119.034 2.01421 99.5997 9765.09 GPRESSURE: 1215 -1246.44 -23.6468 -8.66015 -44.5904 -1363.94 119.513 -7.76008 103.228 -1650.02 ENERGY: 1215 504.9314 4881.7079 12806.9358 40.5212 -230797.7172 8499.5618 48.2257 0.0000 0.0000 -204015.8334 0.0000 -204015.8334 -204015.8334 0.0000 10537.3275 -1420.1311 942428.8637 10537.3275 -1420.1311 LINE MINIMIZER BRACKET: DX 0.00136637 1.33097e-05 DU -40.3549 0.0188406 DUDX -58966.9 -63.0295 512.445 PRESSURE: 1216 10756.4 29.9484 40.4989 30.6361 11090.4 119.033 1.95453 99.5994 9765.05 GPRESSURE: 1216 -1246.42 -23.5396 -8.72627 -44.4982 -1363.76 119.501 -7.88125 103.208 -1649.98 ENERGY: 1216 504.6997 4881.6362 12806.9391 40.5207 -230797.0786 8499.2463 48.2256 0.0000 0.0000 -204015.8110 0.0000 -204015.8110 -204015.8110 0.0000 10537.3092 -1420.0533 942428.8637 10537.3092 -1420.0533 LINE MINIMIZER BRACKET: DX 0.00136637 1.33097e-06 DU -40.3549 0.0412957 DUDX -58966.9 -63.0295 -5.3943 PRESSURE: 1217 10756.4 29.9556 40.4875 30.6432 11090.4 119.033 1.94298 99.5992 9765.03 GPRESSURE: 1217 -1246.42 -23.5322 -8.73875 -44.4917 -1363.75 119.501 -7.89835 103.206 -1649.98 ENERGY: 1217 504.6742 4881.6283 12806.9395 40.5207 -230797.0481 8499.2072 48.2256 0.0000 0.0000 -204015.8526 0.0000 -204015.8526 -204015.8526 0.0000 10537.3019 -1420.0501 942428.8637 10537.3019 -1420.0501 LINE MINIMIZER REDUCING GRADIENT FROM 69724.2 TO 69.7242 PRESSURE: 1218 10805.9 49.7309 58.7727 51.0865 11152.1 113.538 20.1817 93.9802 9822.69 GPRESSURE: 1218 -1203.72 -5.65348 7.95651 -27.4462 -1309.73 112.77 19.7846 95.2427 -1593.47 ENERGY: 1218 561.5319 4894.3516 12804.7493 40.9176 -230912.5666 8562.4459 48.2627 0.0000 0.0000 -204000.3077 0.0000 -204000.3077 -204000.3077 0.0000 10593.5536 -1368.9727 942428.8637 10593.5536 -1368.9727 LINE MINIMIZER BRACKET: DX 0 0.00209876 DU 0 15.5449 DUDX -69724.2 -69724.2 84701.8 PRESSURE: 1219 10779.7 39.1631 48.7854 40.1533 11120.5 116.372 10.22 96.882 9792.08 GPRESSURE: 1219 -1226.28 -15.1385 -1.10288 -36.5052 -1337.16 116.36 4.69422 99.4755 -1623.53 ENERGY: 1219 502.1481 4880.4834 12805.7632 40.4893 -230851.9205 8525.8433 48.2316 0.0000 0.0000 -204048.9616 0.0000 -204048.9616 -204048.9616 0.0000 10564.0835 -1395.6578 942428.8637 10564.0835 -1395.6578 LINE MINIMIZER BRACKET: DX 0.00094861 0.00115015 DU -33.1091 48.654 DUDX -69724.2 -22.3277 84701.8 LINE MINIMIZER REDUCING GRADIENT FROM 58326.8 TO 58.3268 PRESSURE: 1220 10719.1 33.7773 26.3794 35.5306 11101.2 104.196 -12.1161 84.5799 9763.16 GPRESSURE: 1220 -1296.7 -15.803 -27.832 -42.4949 -1358.5 110.75 -26.2445 91.5595 -1650.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 569.3796 4905.3536 12804.3501 41.2760 -230998.6310 8601.6414 48.3140 0.0000 0.0000 -204028.3163 0.0000 -204028.3163 -204028.3163 0.0000 10527.8270 -1435.1665 942428.8637 10527.8270 -1435.1665 LINE MINIMIZER BRACKET: DX 0 0.00273901 DU 0 20.6453 DUDX -58326.8 -58326.8 73750.6 PRESSURE: 1221 10753.6 37.0124 38.8093 38.3414 11114 110.364 0.27505 90.8186 9780.83 GPRESSURE: 1221 -1258.24 -14.1377 -12.2269 -39.8778 -1344.61 114.944 -8.11383 98.6477 -1631.78 ENERGY: 1221 502.1036 4882.5401 12804.9050 40.7394 -230920.0449 8557.0544 48.2563 0.0000 0.0000 -204084.4462 0.0000 -204084.4462 -204084.4462 0.0000 10549.4904 -1411.5454 942428.8637 10549.4904 -1411.5454 LINE MINIMIZER BRACKET: DX 0.00121278 0.00152623 DU -35.4846 56.1299 DUDX -58326.8 -96.027 73750.6 PRESSURE: 1222 10750.3 36.7154 37.5591 38.0859 11113 109.673 -0.97211 90.1212 9779.24 GPRESSURE: 1222 -1261.97 -14.2773 -13.7904 -40.1224 -1345.76 114.462 -9.93337 97.8771 -1633.47 ENERGY: 1222 505.4513 4883.8068 12804.8231 40.7819 -230928.2753 8561.2336 48.2607 0.0000 0.0000 -204083.9180 0.0000 -204083.9180 -204083.9180 0.0000 10547.4819 -1413.7356 942428.8637 10547.4819 -1413.7356 LINE MINIMIZER BRACKET: DX 0.00121278 0.000152623 DU -35.4846 0.528213 DUDX -58326.8 -96.027 7260.26 PRESSURE: 1223 10753.3 36.983 38.6816 38.3148 11113.9 110.298 0.146809 90.7513 9780.68 GPRESSURE: 1223 -1258.62 -14.1514 -12.3866 -39.9068 -1344.72 114.898 -8.29939 98.571 -1631.94 ENERGY: 1223 502.4046 4882.6567 12804.8966 40.7435 -230920.8579 8557.4692 48.2567 0.0000 0.0000 -204084.4307 0.0000 -204084.4307 -204084.4307 0.0000 10549.2919 -1411.7620 942428.8637 10549.2919 -1411.7620 LINE MINIMIZER BRACKET: DX 0.00121278 1.52623e-05 DU -35.4846 0.0154873 DUDX -58326.8 -96.027 639.445 PRESSURE: 1224 10753.6 37.0099 38.7949 38.3386 11114 110.353 0.260815 90.8083 9780.82 GPRESSURE: 1224 -1258.28 -14.1361 -12.2447 -39.8836 -1344.62 114.936 -8.13422 98.6357 -1631.79 ENERGY: 1224 502.1334 4882.5517 12804.9042 40.7398 -230920.0978 8557.0962 48.2563 0.0000 0.0000 -204084.4164 0.0000 -204084.4164 -204084.4164 0.0000 10549.4743 -1411.5635 942428.8637 10549.4743 -1411.5635 LINE MINIMIZER BRACKET: DX 0.00121278 1.52623e-06 DU -35.4846 0.0298339 DUDX -58326.8 -96.027 -22.3798 PRESSURE: 1225 10753.6 37.0125 38.8093 38.3414 11114 110.364 0.275084 90.8187 9780.83 GPRESSURE: 1225 -1258.24 -14.1376 -12.2268 -39.8778 -1344.61 114.944 -8.11383 98.6478 -1631.78 ENERGY: 1225 502.1036 4882.5401 12804.9050 40.7394 -230920.0431 8557.0544 48.2563 0.0000 0.0000 -204084.4443 0.0000 -204084.4443 -204084.4443 0.0000 10549.4913 -1411.5445 942428.8637 10549.4913 -1411.5445 LINE MINIMIZER REDUCING GRADIENT FROM 58276.8 TO 58.2768 PRESSURE: 1226 10820.7 56.8266 40.1399 58.8204 11159.2 133.224 1.58714 113.789 9797.09 GPRESSURE: 1226 -1181.82 5.40081 -6.99816 -14.8797 -1299.1 143.829 -8.11546 125.081 -1616.57 ENERGY: 1226 565.5220 4885.3460 12802.5208 40.3958 -231048.1764 8628.6261 48.3548 0.0000 0.0000 -204077.4108 0.0000 -204077.4108 -204077.4108 0.0000 10592.3067 -1365.8311 942428.8637 10592.3067 -1365.8311 LINE MINIMIZER BRACKET: DX 0 0.00259401 DU 0 7.03345 DUDX -58276.8 -58276.8 63895.7 PRESSURE: 1227 10786.4 46.8579 39.2375 48.5054 11137.5 120.918 0.69486 101.426 9789.74 GPRESSURE: 1227 -1220.86 -4.37138 -9.80264 -27.5442 -1320.83 128.518 -8.22025 111.036 -1623.4 ENERGY: 1227 506.1897 4876.0316 12803.5637 40.3976 -230984.1144 8589.0325 48.2945 0.0000 0.0000 -204120.6048 0.0000 -204120.6048 -204120.6048 0.0000 10571.2202 -1388.3635 942428.8637 10571.2202 -1388.3635 LINE MINIMIZER BRACKET: DX 0.00123934 0.00135467 DU -36.1605 43.194 DUDX -58276.8 -49.1558 63895.7 LINE MINIMIZER REDUCING GRADIENT FROM 67981.5 TO 67.9815 PRESSURE: 1228 10807.7 16.6897 54.7164 18.8776 11112.2 99.3304 16.2405 80.0529 9817.36 GPRESSURE: 1228 -1208.18 -38.8964 6.41441 -57.9758 -1355.85 108.457 14.1315 89.823 -1602.01 ENERGY: 1228 556.5037 4891.6259 12801.3648 40.6947 -231121.6420 8660.5988 48.3745 0.0000 0.0000 -204122.4796 0.0000 -204122.4796 -204122.4796 0.0000 10579.0998 -1388.6816 942428.8637 10579.0998 -1388.6816 PRESSURE: 1229 10824.8 -15.1974 69.952 -12.4689 11071.1 79.0355 31.5421 59.9747 9839.7 GPRESSURE: 1229 -1200.15 -75.434 22.0405 -90.046 -1406.37 88.8899 36.053 69.1668 -1584.66 ENERGY: 1229 798.8796 4959.4316 12800.6450 42.4743 -231237.5168 8750.5231 48.5093 0.0000 0.0000 -203837.0539 0.0000 -203837.0539 -203837.0539 0.0000 10578.5166 -1397.0600 942428.8637 10578.5166 -1397.0600 LINE MINIMIZER BRACKET: DX 0.00212136 0.00212136 DU -1.87472 285.426 DUDX -67981.5 66510.9 202926 PRESSURE: 1230 10797.8 31.7968 47.0955 33.7175 11126.8 109.82 8.58587 90.4363 9804.46 GPRESSURE: 1230 -1213.78 -21.5958 -1.53099 -42.7477 -1336.55 118.287 3.13212 100.22 -1611.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 507.6267 4877.4532 12802.2634 40.3609 -231056.4194 8623.2049 48.3282 0.0000 0.0000 -204157.1821 0.0000 -204157.1821 -204157.1821 0.0000 10576.3389 -1387.4326 942428.8637 10576.3389 -1387.4326 LINE MINIMIZER BRACKET: DX 0.00107459 0.00104677 DU -36.5772 34.7025 DUDX -67981.5 -80.4065 66510.9 PRESSURE: 1231 10798.8 30.3066 47.8589 32.2547 11125.5 108.755 9.35174 89.3814 9805.8 GPRESSURE: 1231 -1213.17 -23.2999 -0.732293 -44.2506 -1338.3 117.297 4.23349 99.1711 -1610.94 ENERGY: 1231 510.4069 4878.3001 12802.1573 40.3780 -231063.2036 8626.7537 48.3322 0.0000 0.0000 -204156.8755 0.0000 -204156.8755 -204156.8755 0.0000 10576.7050 -1387.4709 942428.8637 10576.7050 -1387.4709 LINE MINIMIZER BRACKET: DX 0.00107459 0.000104677 DU -36.5772 0.306581 DUDX -67981.5 -80.4065 6557.54 PRESSURE: 1232 10797.9 31.6469 47.1687 33.5703 11126.6 109.712 8.6591 90.3293 9804.59 GPRESSURE: 1232 -1213.71 -21.7642 -1.45544 -42.9005 -1336.72 118.187 3.23995 100.113 -1611.88 ENERGY: 1232 507.8836 4877.5322 12802.2527 40.3624 -231057.0983 8623.5563 48.3286 0.0000 0.0000 -204157.1825 0.0000 -204157.1825 -204157.1825 0.0000 10576.3761 -1387.4367 942428.8637 10576.3761 -1387.4367 LINE MINIMIZER BRACKET: DX 1.04677e-05 9.42093e-05 DU -0.000402262 0.306983 DUDX -80.4065 582.675 6557.54 LINE MINIMIZER REDUCING GRADIENT FROM 64956.3 TO 64.9563 PRESSURE: 1233 10815.2 51.5637 43.8236 53.9488 11190 110.519 5.59672 91.2895 9799.37 GPRESSURE: 1233 -1209.36 -1.04868 -8.51613 -22.0152 -1280.55 118.135 -1.66471 96.5961 -1625.61 ENERGY: 1233 540.8620 4888.0115 12800.9042 41.4055 -231178.8408 8694.9308 48.4014 0.0000 0.0000 -204164.3254 0.0000 -204164.3254 -204164.3254 0.0000 10601.4987 -1371.8392 942428.8637 10601.4987 -1371.8392 PRESSURE: 1234 10828.8 69.2195 40.6635 72.067 11241.5 113.685 2.71845 94.6086 9787.67 GPRESSURE: 1234 -1209.29 16.9992 -16.0079 -3.55644 -1236.69 119.697 -6.7558 94.7899 -1644.88 ENERGY: 1234 746.4164 4946.8169 12800.8613 43.2956 -231280.4705 8783.8698 48.5390 0.0000 0.0000 -203910.6715 0.0000 -203910.6715 -203910.6715 0.0000 10619.3111 -1363.6226 942428.8637 10619.3111 -1363.6226 LINE MINIMIZER BRACKET: DX 0.00209906 0.00209906 DU -7.14296 253.654 DUDX -64956.3 58432 183628 PRESSURE: 1235 10807.5 42.429 45.3744 44.5961 11161.6 109.848 7.0145 90.5465 9802.71 GPRESSURE: 1235 -1210.79 -10.5163 -5.13393 -31.5966 -1305.47 117.963 0.663217 98.0583 -1618.37 ENERGY: 1235 503.7978 4876.9947 12801.3792 40.8105 -231123.7653 8659.2254 48.3589 0.0000 0.0000 -204193.1987 0.0000 -204193.1987 -204193.1987 0.0000 10590.6102 -1378.2080 942428.8637 10590.6102 -1378.2080 LINE MINIMIZER BRACKET: DX 0.00110729 0.000991771 DU -36.0163 28.8733 DUDX -64956.3 -76.5908 58432 PRESSURE: 1236 10808.3 43.3625 45.2115 45.5503 11164.5 109.888 6.8645 90.5931 9802.43 GPRESSURE: 1236 -1210.59 -9.54587 -5.4764 -30.6177 -1302.85 117.961 0.425649 97.8922 -1619.04 ENERGY: 1236 505.7713 4877.6078 12801.3186 40.8617 -231129.5134 8662.6389 48.3625 0.0000 0.0000 -204192.9527 0.0000 -204192.9527 -204192.9527 0.0000 10591.7729 -1377.4960 942428.8637 10591.7729 -1377.4960 LINE MINIMIZER BRACKET: DX 0.00110729 9.91771e-05 DU -36.0163 0.246031 DUDX -64956.3 -76.5908 5755.94 PRESSURE: 1237 10807.6 42.5237 45.3542 44.6924 11161.9 109.847 6.99595 90.5453 9802.68 GPRESSURE: 1237 -1210.77 -10.4169 -5.17294 -31.4965 -1305.21 117.958 0.635814 98.0356 -1618.43 ENERGY: 1237 503.9779 4877.0511 12801.3730 40.8156 -231124.3432 8659.5635 48.3592 0.0000 0.0000 -204193.2029 0.0000 -204193.2029 -204193.2029 0.0000 10590.7279 -1378.1356 942428.8637 10590.7279 -1378.1356 LINE MINIMIZER BRACKET: DX 9.91771e-06 8.92594e-05 DU -0.0042019 0.250233 DUDX -76.5908 506.291 5755.94 PRESSURE: 1238 10807.6 42.5002 45.36 44.668 11161.8 109.848 6.99968 90.5466 9802.7 GPRESSURE: 1238 -1210.77 -10.4408 -5.16289 -31.5214 -1305.28 117.961 0.641662 98.0449 -1618.41 ENERGY: 1238 503.9285 4877.0357 12801.3747 40.8142 -231124.1669 8659.4751 48.3591 0.0000 0.0000 -204193.1796 0.0000 -204193.1796 -204193.1796 0.0000 10590.7010 -1378.1506 942428.8637 10590.7010 -1378.1506 LINE MINIMIZER BRACKET: DX 2.69969e-06 8.92594e-05 DU -0.0232956 0.250233 DUDX 347.527 506.291 5755.94 PRESSURE: 1239 10807.6 42.5237 45.354 44.6924 11161.9 109.847 6.9959 90.5452 9802.68 GPRESSURE: 1239 -1210.77 -10.4169 -5.17313 -31.4965 -1305.21 117.958 0.635789 98.0356 -1618.43 ENERGY: 1239 503.9779 4877.0511 12801.3730 40.8156 -231124.3428 8659.5634 48.3592 0.0000 0.0000 -204193.2026 0.0000 -204193.2026 -204193.2026 0.0000 10590.7275 -1378.1359 942428.8637 10590.7275 -1378.1359 LINE MINIMIZER REDUCING GRADIENT FROM 61352.9 TO 61.3529 PRESSURE: 1240 10821.5 46.5644 35.3137 49.1565 11149.1 108.248 -2.73341 89.0372 9831.92 GPRESSURE: 1240 -1207.98 0.1306 -13.9065 -18.4179 -1328.85 114.755 -17.676 86.9116 -1595.79 TIMING: 1240 CPU: 5.2448, 0.00392002/step Wall: 5.2448, 0.00392002/step, 0.00082756 hours remaining, 255.144531 MB of memory 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 546.4544 4890.1135 12799.5930 40.9600 -231249.4704 8727.9966 48.3983 0.0000 0.0000 -204195.9545 0.0000 -204195.9545 -204195.9545 0.0000 10600.8349 -1377.5380 942428.8637 10600.8349 -1377.5380 PRESSURE: 1241 10832.5 49.0949 26.1634 52.112 11125.3 109.432 -11.5717 90.3101 9852.63 GPRESSURE: 1241 -1211.52 8.62288 -22.5482 -8.62735 -1366.9 114.031 -32.5767 80.0377 -1580.32 ENERGY: 1241 760.9573 4951.0273 12798.9199 41.7030 -231355.7187 8813.1996 48.5006 0.0000 0.0000 -203941.4110 0.0000 -203941.4110 -203941.4110 0.0000 10603.4811 -1386.2455 942428.8637 10603.4811 -1386.2455 LINE MINIMIZER BRACKET: DX 0.00212185 0.00212185 DU -2.75192 254.544 DUDX -61352.9 59055.2 181214 PRESSURE: 1242 10815.1 44.7674 40.0875 47.1531 11156.8 108.688 1.88759 89.4334 9818.76 GPRESSURE: 1242 -1207.58 -4.78496 -9.66518 -23.8839 -1314.31 115.798 -10.2455 90.9547 -1606.16 ENERGY: 1242 504.1233 4877.7735 12800.3268 40.8142 -231190.5302 8692.6407 48.3713 0.0000 0.0000 -204226.4803 0.0000 -204226.4803 -204226.4803 0.0000 10596.9002 -1376.0167 942428.8637 10596.9002 -1376.0167 LINE MINIMIZER BRACKET: DX 0.00108372 0.00103813 DU -33.2777 30.5258 DUDX -61352.9 -56.8156 59055.2 LINE MINIMIZER REDUCING GRADIENT FROM 56603.4 TO 56.6034 PRESSURE: 1243 10861.8 50.5297 54.5512 53.2053 11198.2 112.754 16.6976 93.553 9837.75 GPRESSURE: 1243 -1165.72 -4.83522 5.94183 -19.4384 -1280.07 122.363 4.03788 93.9649 -1599.55 ENERGY: 1243 533.3062 4879.6176 12799.4002 40.7905 -231298.5957 8755.0364 48.3816 0.0000 0.0000 -204242.0633 0.0000 -204242.0633 -204242.0633 0.0000 10632.5917 -1348.4466 942428.8637 10632.5917 -1348.4466 PRESSURE: 1244 10905.5 55.653 68.4656 58.6175 11230.3 118.863 30.96 99.7164 9850.69 GPRESSURE: 1244 -1127.43 -5.79576 20.3104 -15.7769 -1255.01 130.453 17.4237 98.4827 -1598.26 ENERGY: 1244 704.4644 4924.5815 12799.6865 42.2459 -231388.4542 8832.6452 48.4410 0.0000 0.0000 -204036.3897 0.0000 -204036.3897 -204036.3897 0.0000 10662.1415 -1326.9000 942428.8637 10662.1415 -1326.9000 LINE MINIMIZER BRACKET: DX 0.00220988 0.00220988 DU -15.583 205.674 DUDX -56603.4 42744.7 143565 PRESSURE: 1245 10842.2 48.1277 48.384 50.6784 11181.6 110.767 10.383 91.5416 9830.38 GPRESSURE: 1245 -1183.16 -4.70874 -0.634025 -21.259 -1293.57 119.364 -2.00514 92.4916 -1601.68 ENERGY: 1245 503.3928 4873.5236 12799.6486 40.6162 -231254.4021 8726.5768 48.3712 0.0000 0.0000 -204262.2730 0.0000 -204262.2730 -204262.2730 0.0000 10618.0853 -1359.4691 942428.8637 10618.0853 -1359.4691 LINE MINIMIZER BRACKET: DX 0.00126141 0.000948471 DU -35.7927 20.2097 DUDX -56603.4 -57.6335 42744.7 PRESSURE: 1246 10844.2 48.3735 49.0056 50.9364 11183.4 110.953 11.0184 91.7315 9831.18 GPRESSURE: 1246 -1181.39 -4.71308 0.0321979 -21.0707 -1292.14 119.654 -1.39613 92.6322 -1601.42 ENERGY: 1246 505.2069 4873.7740 12799.6137 40.6213 -231258.9513 8729.3002 48.3718 0.0000 0.0000 -204262.0634 0.0000 -204262.0634 -204262.0634 0.0000 10619.5870 -1358.3154 942428.8637 10619.5870 -1358.3154 LINE MINIMIZER BRACKET: DX 0.00126141 9.48471e-05 DU -35.7927 0.209658 DUDX -56603.4 -57.6335 4210.37 PRESSURE: 1247 10842.4 48.1535 48.4492 50.7052 11181.8 110.784 10.4484 91.5594 9830.47 GPRESSURE: 1247 -1182.97 -4.70909 -0.566455 -21.2397 -1293.42 119.392 -1.94324 92.5057 -1601.65 ENERGY: 1247 503.5624 4873.5450 12799.6450 40.6166 -231254.8146 8726.8516 48.3712 0.0000 0.0000 -204262.2228 0.0000 -204262.2228 -204262.2228 0.0000 10618.2417 -1359.3468 942428.8637 10618.2417 -1359.3468 LINE MINIMIZER BRACKET: DX 0.00126141 9.48471e-06 DU -35.7927 0.0502683 DUDX -56603.4 -57.6335 368.95 PRESSURE: 1248 10842.3 48.13 48.3905 50.6813 11181.7 110.766 10.3901 91.5415 9830.39 GPRESSURE: 1248 -1183.13 -4.70962 -0.6281 -21.2569 -1293.55 119.364 -1.99841 92.4925 -1601.68 ENERGY: 1248 503.4096 4873.5257 12799.6482 40.6162 -231254.4139 8726.5991 48.3712 0.0000 0.0000 -204262.2439 0.0000 -204262.2439 -204262.2439 0.0000 10618.1025 -1359.4553 942428.8637 10618.1025 -1359.4553 LINE MINIMIZER BRACKET: DX 0.00126141 9.48471e-07 DU -35.7927 0.0291034 DUDX -56603.4 -57.6335 -14.7591 PRESSURE: 1249 10842.2 48.1277 48.3841 50.6785 11181.6 110.767 10.3828 91.5418 9830.38 GPRESSURE: 1249 -1183.16 -4.70872 -0.633947 -21.2589 -1293.57 119.364 -2.0053 92.4918 -1601.68 ENERGY: 1249 503.3928 4873.5236 12799.6486 40.6162 -231254.4006 8726.5767 48.3712 0.0000 0.0000 -204262.2716 0.0000 -204262.2716 -204262.2716 0.0000 10618.0860 -1359.4684 942428.8637 10618.0860 -1359.4684 LINE MINIMIZER REDUCING GRADIENT FROM 63595.4 TO 63.5954 PRESSURE: 1250 10849.3 34.182 39.025 37.0587 11177.9 114.544 1.43015 95.3124 9849.59 GPRESSURE: 1250 -1187.5 -28.5048 -11.107 -40.5159 -1304.15 123.026 -12.1965 98.604 -1589.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 537.9301 4886.3946 12798.6005 41.5573 -231369.9224 8788.4535 48.3847 0.0000 0.0000 -204268.6017 0.0000 -204268.6017 -204268.6017 0.0000 10625.5939 -1360.2536 942428.8637 10625.5939 -1360.2536 PRESSURE: 1251 10852.8 18.0984 29.876 21.3016 11163.8 119.09 -7.31208 99.8503 9862.61 GPRESSURE: 1251 -1195.32 -54.7739 -22.2501 -62.1239 -1325.32 126.946 -22.6984 104.995 -1581.9 ENERGY: 1251 727.0942 4940.4893 12798.6879 43.6181 -231467.9307 8865.5621 48.4503 0.0000 0.0000 -204044.0288 0.0000 -204044.0288 -204044.0288 0.0000 10626.4028 -1367.5147 942428.8637 10626.4028 -1367.5147 LINE MINIMIZER BRACKET: DX 0.00189337 0.00189337 DU -6.33011 224.573 DUDX -63595.4 57221.6 180200 PRESSURE: 1252 10846.5 41.027 43.403 43.7497 11181 112.667 5.61524 93.4388 9841.34 GPRESSURE: 1252 -1184.92 -16.9611 -6.09827 -31.1346 -1297.76 121.265 -7.36179 95.6882 -1594.32 ENERGY: 1252 502.3517 4875.1972 12798.9543 40.9783 -231317.4762 8757.5196 48.3718 0.0000 0.0000 -204294.1032 0.0000 -204294.1032 -204294.1032 0.0000 10622.9449 -1358.9975 942428.8637 10622.9449 -1358.9975 LINE MINIMIZER BRACKET: DX 0.000998942 0.000894424 DU -31.8316 25.5015 DUDX -63595.4 -103.596 57221.6 PRESSURE: 1253 10846.8 40.3606 42.9636 43.0998 11180.8 112.847 5.19678 93.6196 9842.22 GPRESSURE: 1253 -1185.14 -18.0946 -6.59119 -32.0524 -1298.28 121.44 -7.84165 95.9801 -1593.75 ENERGY: 1253 504.3567 4875.9033 12798.9075 41.0253 -231322.9047 8760.4697 48.3726 0.0000 0.0000 -204293.8697 0.0000 -204293.8697 -204293.8697 0.0000 10623.2794 -1359.0550 942428.8637 10623.2794 -1359.0550 LINE MINIMIZER BRACKET: DX 0.000998942 8.94424e-05 DU -31.8316 0.233517 DUDX -63595.4 -103.596 5607.53 PRESSURE: 1254 10846.5 40.9612 43.3608 43.6855 11181 112.691 5.57526 93.4624 9841.42 GPRESSURE: 1254 -1184.94 -17.0759 -6.14352 -31.2248 -1297.81 121.287 -7.40913 95.723 -1594.26 ENERGY: 1254 502.5367 4875.2637 12798.9495 40.9829 -231317.9930 8757.8114 48.3719 0.0000 0.0000 -204294.0770 0.0000 -204294.0770 -204294.0770 0.0000 10622.9802 -1359.0024 942428.8637 10622.9802 -1359.0024 LINE MINIMIZER BRACKET: DX 0.000998942 8.94424e-06 DU -31.8316 0.026282 DUDX -63595.4 -103.596 467.244 PRESSURE: 1255 10846.5 41.0234 43.3967 43.7457 11181 112.67 5.61027 93.4407 9841.35 GPRESSURE: 1255 -1184.91 -16.9701 -6.10447 -31.1415 -1297.76 121.267 -7.3682 95.6926 -1594.31 ENERGY: 1255 502.3701 4875.2038 12798.9538 40.9788 -231317.5080 8757.5510 48.3718 0.0000 0.0000 -204294.0786 0.0000 -204294.0786 -204294.0786 0.0000 10622.9519 -1358.9949 942428.8637 10622.9519 -1358.9949 LINE MINIMIZER BRACKET: DX 0.000998942 8.94424e-07 DU -31.8316 0.0246142 DUDX -63595.4 -103.596 -46.4121 PRESSURE: 1256 10846.5 41.0273 43.403 43.7497 11181 112.667 5.61503 93.4389 9841.34 GPRESSURE: 1256 -1184.92 -16.9608 -6.09825 -31.1347 -1297.76 121.264 -7.36203 95.6883 -1594.32 ENERGY: 1256 502.3517 4875.1972 12798.9543 40.9783 -231317.4751 8757.5197 48.3718 0.0000 0.0000 -204294.1020 0.0000 -204294.1020 -204294.1020 0.0000 10622.9456 -1358.9968 942428.8637 10622.9456 -1358.9968 LINE MINIMIZER REDUCING GRADIENT FROM 53300.8 TO 53.3008 PRESSURE: 1257 10854.9 62.7634 41.9966 65.873 11234 111.42 4.69454 92.1751 9867.07 GPRESSURE: 1257 -1180.27 6.13443 -7.26826 -8.44529 -1248.4 118.045 -10.4829 92.8102 -1574.06 ENERGY: 1257 533.7734 4879.6982 12797.3192 40.8271 -231420.8045 8812.4242 48.3593 0.0000 0.0000 -204308.4030 0.0000 -204308.4030 -204308.4030 0.0000 10651.9955 -1334.2425 942428.8637 10651.9955 -1334.2425 PRESSURE: 1258 10861 82.7708 40.7194 86.2656 11278.3 111.657 3.9017 92.3936 9886.16 GPRESSURE: 1258 -1179.14 27.2039 -9.07103 12.2279 -1208.23 115.737 -13.8221 90.8533 -1559.93 ENERGY: 1258 699.1472 4922.7273 12796.6184 41.0095 -231507.3601 8880.8709 48.3881 0.0000 0.0000 -204118.5987 0.0000 -204118.5987 -204118.5987 0.0000 10675.1444 -1315.7653 942428.8637 10675.1444 -1315.7653 LINE MINIMIZER BRACKET: DX 0.00216842 0.00216842 DU -14.3009 189.804 DUDX -53300.8 40281.9 135057 PRESSURE: 1259 10851.6 53.6293 42.5752 56.5714 11212.4 111.782 5.06415 92.544 9856.85 GPRESSURE: 1259 -1181.78 -3.55061 -6.70638 -17.961 -1268.43 119.328 -9.12949 93.9525 -1581.98 ENERGY: 1259 503.8674 4873.0158 12797.9083 40.8510 -231378.4397 8787.3021 48.3597 0.0000 0.0000 -204327.1355 0.0000 -204327.1355 -204327.1355 0.0000 10640.2752 -1344.0609 942428.8637 10640.2752 -1344.0609 LINE MINIMIZER BRACKET: DX 0.00123675 0.000931673 DU -33.0335 18.7325 DUDX -53300.8 -72.8941 40281.9 PRESSURE: 1260 10851.9 54.552 42.5125 57.512 11214.6 111.732 5.02306 92.4927 9857.93 GPRESSURE: 1260 -1180.24 -4.38438 -7.21054 -17.6753 -1267.25 118.461 -10.1777 92.2132 -1582.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 505.7451 4873.3620 12797.8416 40.8458 -231382.8182 8789.7105 48.3593 0.0000 0.0000 -204326.9538 0.0000 -204326.9538 -204326.9538 0.0000 10641.4970 -1343.4837 942428.8637 10641.4970 -1343.4837 LINE MINIMIZER BRACKET: DX 0.00123675 9.31673e-05 DU -33.0335 0.181688 DUDX -53300.8 -72.8941 3951.57 PRESSURE: 1261 10851.6 53.7223 42.5702 56.667 11212.6 111.775 5.0609 92.5358 9856.96 GPRESSURE: 1261 -1180.39 -5.2657 -7.1606 -18.5414 -1269.13 118.584 -10.0552 92.3202 -1583.72 ENERGY: 1261 504.0440 4873.0472 12797.9015 40.8505 -231378.8914 8787.5459 48.3596 0.0000 0.0000 -204327.1427 0.0000 -204327.1427 -204327.1427 0.0000 10640.3983 -1344.4125 942428.8637 10640.3983 -1344.4125 LINE MINIMIZER BRACKET: DX 9.31673e-06 8.38506e-05 DU -0.00721364 0.188902 DUDX -72.8941 329.461 3951.57 PRESSURE: 1262 10851.6 53.7069 42.5693 56.6508 11212.6 111.775 5.06017 92.5364 9856.95 GPRESSURE: 1262 -1180.39 -5.28215 -7.16255 -18.5574 -1269.16 118.584 -10.0552 92.3227 -1583.73 ENERGY: 1262 504.0175 4873.0425 12797.9025 40.8505 -231378.8150 8787.5079 48.3596 0.0000 0.0000 -204327.1344 0.0000 -204327.1344 -204327.1344 0.0000 10640.3816 -1344.4265 942428.8637 10640.3816 -1344.4265 LINE MINIMIZER BRACKET: DX 1.39051e-06 8.38506e-05 DU -0.00835715 0.188902 DUDX 269.313 329.461 3951.57 PRESSURE: 1263 10851.6 53.7222 42.5704 56.667 11212.6 111.775 5.06096 92.5358 9856.96 GPRESSURE: 1263 -1180.39 -5.2658 -7.16046 -18.5414 -1269.13 118.585 -10.0551 92.3202 -1583.72 ENERGY: 1263 504.0440 4873.0472 12797.9015 40.8505 -231378.8917 8787.5458 48.3596 0.0000 0.0000 -204327.1430 0.0000 -204327.1430 -204327.1430 0.0000 10640.3982 -1344.4127 942428.8637 10640.3982 -1344.4127 LINE MINIMIZER REDUCING GRADIENT FROM 63358.2 TO 63.3582 PRESSURE: 1264 10886 46.7368 45.5595 49.9957 11210 115.424 8.52058 96.2222 9860.81 GPRESSURE: 1264 -1145.31 -10.2524 -6.71875 -26.6761 -1274.73 121.283 -7.9397 92.1886 -1585.53 ENERGY: 1264 530.0305 4875.0561 12796.8606 40.4254 -231486.9403 8843.9118 48.3363 0.0000 0.0000 -204352.3196 0.0000 -204352.3196 -204352.3196 0.0000 10652.2646 -1335.1892 942428.8637 10652.2646 -1335.1892 PRESSURE: 1265 10917.3 38.5188 48.9036 42.0925 11200.2 120.789 12.3357 101.622 9860.47 GPRESSURE: 1265 -1112.78 -16.704 -6.67412 -36.3333 -1287.11 125.262 -5.87483 93.2966 -1590.59 ENERGY: 1265 667.6586 4909.0358 12796.6624 40.6972 -231578.4270 8912.9404 48.3617 0.0000 0.0000 -204203.0708 0.0000 -204203.0708 -204203.0708 0.0000 10659.3268 -1330.1574 942428.8637 10659.3268 -1330.1574 LINE MINIMIZER BRACKET: DX 0.00176075 0.00176075 DU -25.1766 149.249 DUDX -63358.2 34986.6 134730 PRESSURE: 1266 10874.2 49.3648 44.4494 52.5122 11211.8 113.941 7.24422 94.7243 9859.97 GPRESSURE: 1266 -1157.42 -8.30562 -6.83961 -23.6053 -1271.92 120.187 -8.69862 92.1062 -1584.47 ENERGY: 1266 508.0218 4870.6859 12797.1337 40.4958 -231450.3867 8822.5632 48.3390 0.0000 0.0000 -204363.1473 0.0000 -204363.1473 -204363.1473 0.0000 10648.6464 -1337.9339 942428.8637 10648.6464 -1337.9339 LINE MINIMIZER BRACKET: DX 0.00113579 0.000624959 DU -36.0042 10.8276 DUDX -63358.2 -77.4051 34986.6 PRESSURE: 1267 10875.3 49.1082 44.5596 52.2669 11211.7 114.078 7.37108 94.8627 9860.08 GPRESSURE: 1267 -1156.2 -8.49339 -6.82419 -23.9036 -1272.16 120.289 -8.62096 92.1056 -1584.55 ENERGY: 1267 509.5895 4870.9413 12797.1016 40.4848 -231454.1446 8824.6313 48.3385 0.0000 0.0000 -204363.0576 0.0000 -204363.0576 -204363.0576 0.0000 10649.0354 -1337.6348 942428.8637 10649.0354 -1337.6348 LINE MINIMIZER BRACKET: DX 0.00113579 6.24959e-05 DU -36.0042 0.0896906 DUDX -63358.2 -77.4051 3420.17 PRESSURE: 1268 10874.3 49.3357 44.4601 52.4846 11211.8 113.951 7.25636 94.7351 9859.97 GPRESSURE: 1268 -1157.3 -8.32779 -6.8382 -23.6368 -1271.93 120.193 -8.69095 92.1023 -1584.48 ENERGY: 1268 508.1722 4870.7096 12797.1305 40.4947 -231450.7705 8822.7740 48.3390 0.0000 0.0000 -204363.1506 0.0000 -204363.1506 -204363.1506 0.0000 10648.6847 -1337.9035 942428.8637 10648.6847 -1337.9035 LINE MINIMIZER BRACKET: DX 6.24959e-06 5.62463e-05 DU -0.00335166 0.0930423 DUDX -77.4051 272.15 3420.17 PRESSURE: 1269 10874.3 49.341 44.4568 52.489 11211.8 113.948 7.25302 94.7334 9859.97 GPRESSURE: 1269 -1157.32 -8.32617 -6.83855 -23.6319 -1271.93 120.192 -8.69269 92.104 -1584.48 ENERGY: 1269 508.1468 4870.7056 12797.1310 40.4949 -231450.7319 8822.7361 48.3390 0.0000 0.0000 -204363.1785 0.0000 -204363.1785 -204363.1785 0.0000 10648.6765 -1337.9101 942428.8637 10648.6765 -1337.9101 LINE MINIMIZER BRACKET: DX 5.19769e-06 1.0519e-06 DU -0.0312164 0.0278647 DUDX -77.4051 213.305 272.15 PRESSURE: 1270 10874.2 49.346 44.4573 52.4933 11211.8 113.948 7.25332 94.732 9859.97 GPRESSURE: 1270 -1157.33 -8.32177 -6.83794 -23.6275 -1271.94 120.191 -8.69163 92.1038 -1584.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 508.1343 4870.7036 12797.1313 40.4950 -231450.7068 8822.7173 48.3390 0.0000 0.0000 -204363.1864 0.0000 -204363.1864 -204363.1864 0.0000 10648.6717 -1337.9142 942428.8637 10648.6717 -1337.9142 LINE MINIMIZER BRACKET: DX 4.67792e-06 5.19769e-07 DU -0.0391083 0.00789192 DUDX -77.4051 184.289 213.305 PRESSURE: 1271 10874.2 49.348 44.4554 52.4957 11211.8 113.946 7.25083 94.7309 9859.97 GPRESSURE: 1271 -1157.34 -8.31932 -6.83949 -23.6254 -1271.94 120.191 -8.69474 92.1022 -1584.47 ENERGY: 1271 508.1230 4870.7019 12797.1315 40.4950 -231450.6670 8822.7004 48.3390 0.0000 0.0000 -204363.1761 0.0000 -204363.1761 -204363.1761 0.0000 10648.6692 -1337.9157 942428.8637 10648.6692 -1337.9157 LINE MINIMIZER BRACKET: DX 4.67792e-07 5.19769e-07 DU -0.0102449 0.00789192 DUDX 158.064 184.289 213.305 PRESSURE: 1272 10874.2 49.3459 44.4573 52.4933 11211.8 113.947 7.25338 94.7323 9859.97 GPRESSURE: 1272 -1157.33 -8.32189 -6.83789 -23.6274 -1271.94 120.191 -8.69156 92.1041 -1584.48 ENERGY: 1272 508.1343 4870.7036 12797.1313 40.4950 -231450.7072 8822.7174 48.3390 0.0000 0.0000 -204363.1867 0.0000 -204363.1867 -204363.1867 0.0000 10648.6713 -1337.9146 942428.8637 10648.6713 -1337.9146 LINE MINIMIZER REDUCING GRADIENT FROM 64944.3 TO 64.9443 PRESSURE: 1273 10862.5 40.935 39.7981 44.3786 11241.5 111.166 3.01718 91.985 9893.08 GPRESSURE: 1273 -1169.31 -17.566 -15.688 -34.8702 -1248.71 115.372 -13.3604 90.1362 -1549.02 ENERGY: 1273 524.7240 4876.6614 12795.0316 41.0734 -231546.1334 8875.2655 48.3178 0.0000 0.0000 -204385.0597 0.0000 -204385.0597 -204385.0597 0.0000 10665.7077 -1322.3466 942428.8637 10665.7077 -1322.3466 PRESSURE: 1274 10847.6 31.4683 34.6872 35.2081 11264.9 109.72 -1.66922 90.5715 9919.98 GPRESSURE: 1274 -1185.07 -27.9912 -25.508 -47.3551 -1231.6 111.557 -18.6719 89.1062 -1519.1 ENERGY: 1274 655.9653 4915.2085 12793.9097 42.5925 -231625.3281 8939.8241 48.3422 0.0000 0.0000 -204229.4858 0.0000 -204229.4858 -204229.4858 0.0000 10677.4806 -1311.9225 942428.8637 10677.4806 -1311.9225 LINE MINIMIZER BRACKET: DX 0.001692 0.001692 DU -21.873 155.574 DUDX -64944.3 39266.6 144854 PRESSURE: 1275 10867.3 44.2181 41.5956 47.551 11231.1 112.054 4.65634 92.8597 9881.38 GPRESSURE: 1275 -1164.33 -13.9524 -12.2506 -30.4997 -1256.69 117.062 -11.5406 90.7691 -1561.67 ENERGY: 1275 505.0393 4870.5868 12795.7067 40.7471 -231512.1201 8854.1860 48.3204 0.0000 0.0000 -204397.5338 0.0000 -204397.5338 -204397.5338 0.0000 10659.9482 -1327.5636 942428.8637 10659.9482 -1327.5636 LINE MINIMIZER BRACKET: DX 0.00105554 0.000636464 DU -34.3471 12.4741 DUDX -64944.3 -94.9265 39266.6 PRESSURE: 1276 10866.9 43.9 41.4241 47.2442 11232.2 111.957 4.49982 92.7649 9882.59 GPRESSURE: 1276 -1164.81 -14.3013 -12.5831 -30.9222 -1255.85 116.888 -11.713 90.7017 -1560.37 ENERGY: 1276 506.2777 4870.9861 12795.6330 40.7738 -231515.6078 8856.2165 48.3199 0.0000 0.0000 -204397.4010 0.0000 -204397.4010 -204397.4010 0.0000 10660.5564 -1327.0096 942428.8637 10660.5564 -1327.0096 LINE MINIMIZER BRACKET: DX 0.00105554 6.36464e-05 DU -34.3471 0.132817 DUDX -64944.3 -94.9265 3831.78 PRESSURE: 1277 10867.3 44.1868 41.5807 47.5211 11231.2 112.042 4.64256 92.8487 9881.51 GPRESSURE: 1277 -1164.37 -13.9854 -12.2814 -30.5399 -1256.59 117.045 -11.5562 90.7603 -1561.53 ENERGY: 1277 505.1558 4870.6247 12795.6993 40.7497 -231512.4335 8854.3990 48.3204 0.0000 0.0000 -204397.4846 0.0000 -204397.4846 -204397.4846 0.0000 10660.0175 -1327.4992 942428.8637 10660.0175 -1327.4992 LINE MINIMIZER BRACKET: DX 0.00105554 6.36464e-06 DU -34.3471 0.0491537 DUDX -64944.3 -94.9265 297.95 PRESSURE: 1278 10867.3 44.2166 41.5909 47.5491 11231.1 112.053 4.6522 92.8591 9881.39 GPRESSURE: 1278 -1164.33 -13.953 -12.2568 -30.5006 -1256.68 117.062 -11.5442 90.7692 -1561.66 ENERGY: 1278 505.0509 4870.5906 12795.7059 40.7473 -231512.1472 8854.2101 48.3204 0.0000 0.0000 -204397.5220 0.0000 -204397.5220 -204397.5220 0.0000 10659.9560 -1327.5559 942428.8637 10659.9560 -1327.5559 LINE MINIMIZER BRACKET: DX 0.00105554 6.36464e-07 DU -34.3471 0.0117867 DUDX -64944.3 -94.9265 -55.478 PRESSURE: 1279 10867.3 44.2181 41.5958 47.5508 11231.1 112.054 4.65646 92.8596 9881.38 GPRESSURE: 1279 -1164.33 -13.9523 -12.2504 -30.4998 -1256.69 117.062 -11.5404 90.7691 -1561.67 ENERGY: 1279 505.0393 4870.5868 12795.7067 40.7471 -231512.1220 8854.1860 48.3204 0.0000 0.0000 -204397.5358 0.0000 -204397.5358 -204397.5358 0.0000 10659.9487 -1327.5630 942428.8637 10659.9487 -1327.5630 LINE MINIMIZER REDUCING GRADIENT FROM 52036.7 TO 52.0367 PRESSURE: 1280 10884.5 38.6252 48.8593 42.2229 11216.9 127.778 12.4843 108.524 9869.63 GPRESSURE: 1280 -1149.99 -16.4764 -3.13747 -37.5102 -1277.02 136.19 -0.0666279 114.957 -1585.66 TIMING: 1280 CPU: 5.40016, 0.003884/step Wall: 5.40016, 0.003884/step, 0.000776801 hours remaining, 255.144531 MB of memory 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 527.4908 4881.3851 12794.2488 41.2967 -231616.9889 8909.8756 48.2995 0.0000 0.0000 -204414.3924 0.0000 -204414.3924 -204414.3924 0.0000 10656.9967 -1337.5564 942428.8637 10656.9967 -1337.5564 PRESSURE: 1281 10897.9 31.5474 56.7113 35.4097 11195.8 144.126 20.9013 124.813 9851.44 GPRESSURE: 1281 -1139.28 -21.9895 3.95033 -46.3964 -1305.14 154.554 9.04494 137.727 -1614.8 ENERGY: 1281 670.1200 4927.9709 12793.7281 42.3665 -231705.6476 8977.2833 48.3260 0.0000 0.0000 -204245.8528 0.0000 -204245.8528 -204245.8528 0.0000 10648.3716 -1353.0703 942428.8637 10648.3716 -1353.0703 LINE MINIMIZER BRACKET: DX 0.00209111 0.00209111 DU -16.8566 168.54 DUDX -52036.7 36078.5 125251 PRESSURE: 1282 10878 41.0911 45.8209 44.5799 11223.5 121.27 9.21526 102.041 9875.25 GPRESSURE: 1282 -1155.67 -14.7108 -6.08334 -34.4072 -1267.69 128.728 -3.75013 105.673 -1575.28 ENERGY: 1282 503.7899 4872.6490 12794.7316 41.0088 -231576.0250 8885.7997 48.3023 0.0000 0.0000 -204429.7438 0.0000 -204429.7438 -204429.7438 0.0000 10658.9227 -1332.8809 942428.8637 10658.9227 -1332.8809 LINE MINIMIZER BRACKET: DX 0.0012365 0.000854606 DU -32.2081 15.3514 DUDX -52036.7 -64.9933 36078.5 PRESSURE: 1283 10878.6 40.8539 46.1181 44.3547 11222.9 121.917 9.53598 102.685 9874.75 GPRESSURE: 1283 -1155.08 -14.8767 -5.7895 -34.7056 -1268.57 129.475 -3.38534 106.601 -1576.26 ENERGY: 1283 505.2562 4873.2531 12794.6763 41.0336 -231580.2628 8888.1287 48.3017 0.0000 0.0000 -204429.6132 0.0000 -204429.6132 -204429.6132 0.0000 10658.7749 -1333.3022 942428.8637 10658.7749 -1333.3022 LINE MINIMIZER BRACKET: DX 0.0012365 8.54606e-05 DU -32.2081 0.13064 DUDX -52036.7 -64.9933 3540.46 PRESSURE: 1284 10878 41.0667 45.8486 44.557 11223.5 121.345 9.24413 102.115 9875.21 GPRESSURE: 1284 -1155.61 -14.7262 -6.05572 -34.4389 -1267.77 128.815 -3.71759 105.776 -1575.37 ENERGY: 1284 503.9275 4872.7067 12794.7260 41.0112 -231576.4370 8886.0383 48.3022 0.0000 0.0000 -204429.7252 0.0000 -204429.7252 -204429.7252 0.0000 10658.9120 -1332.9187 942428.8637 10658.9120 -1332.9187 LINE MINIMIZER BRACKET: DX 0.0012365 8.54606e-06 DU -32.2081 0.0186947 DUDX -52036.7 -64.9933 295.5 PRESSURE: 1285 10878 41.0845 45.8196 44.5737 11223.5 121.281 9.21426 102.052 9875.25 GPRESSURE: 1285 -1155.68 -14.7161 -6.08603 -34.4167 -1267.7 128.741 -3.75049 105.687 -1575.28 ENERGY: 1285 503.8035 4872.6547 12794.7310 41.0090 -231576.0742 8885.8239 48.3023 0.0000 0.0000 -204429.7498 0.0000 -204429.7498 -204429.7498 0.0000 10658.9206 -1332.8857 942428.8637 10658.9206 -1332.8857 LINE MINIMIZER BRACKET: DX 8.54606e-07 7.69145e-06 DU -0.00590868 0.0246034 DUDX -64.9933 -28.986 295.5 LINE MINIMIZER REDUCING GRADIENT FROM 58274.1 TO 58.2741 PRESSURE: 1286 10875.9 47.2657 30.3235 50.9771 11267.3 116.743 -5.71304 97.3775 9877.67 GPRESSURE: 1286 -1163.93 -3.51853 -24.2801 -29.8413 -1223.87 129.444 -19.3822 102.848 -1585.63 ENERGY: 1286 527.0629 4877.9640 12793.8121 41.1868 -231669.5867 8933.3244 48.3109 0.0000 0.0000 -204447.9255 0.0000 -204447.9255 -204447.9255 0.0000 10673.6201 -1324.4757 942428.8637 10673.6201 -1324.4757 PRESSURE: 1287 10870.1 51.5504 15.0075 55.484 11302.7 113.632 -20.4598 94.1285 9875.71 GPRESSURE: 1287 -1175.51 5.70715 -42.9648 -27.4382 -1188.2 131.196 -35.2119 100.927 -1599.54 ENERGY: 1287 668.7622 4916.4924 12793.7986 41.8576 -231746.2300 8992.8966 48.3667 0.0000 0.0000 -204284.0559 0.0000 -204284.0559 -204284.0559 0.0000 10682.8385 -1321.0832 942428.8637 10682.8385 -1321.0832 LINE MINIMIZER BRACKET: DX 0.00186378 0.00186378 DU -18.1758 163.87 DUDX -58274.1 38891.2 137127 PRESSURE: 1288 10877.2 45.0248 36.5001 48.6476 11250.9 118.382 0.236358 99.0705 9877.26 GPRESSURE: 1288 -1160.2 -7.75839 -16.9388 -31.4043 -1240.37 129.026 -13.1123 103.873 -1581.02 ENERGY: 1288 503.5511 4871.8517 12794.0715 41.0571 -231634.1859 8912.9813 48.3018 0.0000 0.0000 -204462.3713 0.0000 -204462.3713 -204462.3713 0.0000 10668.4355 -1327.1948 942428.8637 10668.4355 -1327.1948 LINE MINIMIZER BRACKET: DX 0.00111872 0.000745062 DU -32.6215 14.4457 DUDX -58274.1 -79.8382 38891.2 PRESSURE: 1289 10877.1 45.2614 35.8768 48.8938 11252.6 118.203 -0.363912 98.8871 9877.33 GPRESSURE: 1289 -1160.55 -7.32122 -17.6726 -31.2336 -1238.66 129.055 -13.7412 103.76 -1581.46 ENERGY: 1289 505.0502 4872.2235 12794.0391 41.0666 -231637.8702 8914.9326 48.3024 0.0000 0.0000 -204462.2558 0.0000 -204462.2558 -204462.2558 0.0000 10668.9898 -1326.8891 942428.8637 10668.9898 -1326.8891 LINE MINIMIZER BRACKET: DX 0.00111872 7.45062e-05 DU -32.6215 0.115466 DUDX -58274.1 -79.8382 3808.57 PRESSURE: 1290 10877.2 45.043 36.4384 48.6672 11251 118.362 0.175852 99.05 9877.26 GPRESSURE: 1290 -1160.23 -7.71859 -17.009 -31.3938 -1240.21 129.028 -13.1745 103.857 -1581.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 503.6925 4871.8865 12794.0682 41.0580 -231634.5885 8913.1726 48.3019 0.0000 0.0000 -204462.4088 0.0000 -204462.4088 -204462.4088 0.0000 10668.4870 -1327.1682 942428.8637 10668.4870 -1327.1682 LINE MINIMIZER BRACKET: DX 7.45062e-06 6.70556e-05 DU -0.0375579 0.153024 DUDX -79.8382 308.629 3808.57 PRESSURE: 1291 10877.2 45.0399 36.4453 48.6639 11251 118.368 0.182679 99.0573 9877.27 GPRESSURE: 1291 -1160.23 -7.72483 -17.0014 -31.3977 -1240.23 129.031 -13.1676 103.864 -1581.06 ENERGY: 1291 503.6783 4871.8830 12794.0685 41.0579 -231634.5377 8913.1518 48.3019 0.0000 0.0000 -204462.3963 0.0000 -204462.3963 -204462.3963 0.0000 10668.4819 -1327.1708 942428.8637 10668.4819 -1327.1708 LINE MINIMIZER BRACKET: DX 7.45062e-07 6.70556e-05 DU -0.0125531 0.153024 DUDX 270.062 308.629 3808.57 PRESSURE: 1292 10877.2 45.0428 36.4382 48.6674 11251 118.361 0.175865 99.0501 9877.26 GPRESSURE: 1292 -1160.23 -7.71872 -17.0092 -31.3936 -1240.21 129.028 -13.1745 103.857 -1581.07 ENERGY: 1292 503.6925 4871.8865 12794.0682 41.0580 -231634.5888 8913.1725 48.3019 0.0000 0.0000 -204462.4092 0.0000 -204462.4092 -204462.4092 0.0000 10668.4868 -1327.1684 942428.8637 10668.4868 -1327.1684 LINE MINIMIZER REDUCING GRADIENT FROM 63087.3 TO 63.0873 PRESSURE: 1293 10914.9 44.3391 37.2237 48.1778 11277 120.88 1.43194 101.382 9926.2 GPRESSURE: 1293 -1137.57 -5.31842 -18.9451 -31.7811 -1220 135.341 -9.67284 101.374 -1533.6 ENERGY: 1293 528.1945 4877.8403 12792.1393 41.0623 -231733.2071 8960.3210 48.3378 0.0000 0.0000 -204485.3120 0.0000 -204485.3120 -204485.3120 0.0000 10706.0313 -1297.0578 942428.8637 10706.0313 -1297.0578 PRESSURE: 1294 10949.2 42.2638 37.9019 46.3165 11296.6 124.514 2.58032 104.833 9969.96 GPRESSURE: 1294 -1118.36 -4.2283 -21.3903 -33.7263 -1205.87 142.56 -6.2819 99.5955 -1489.97 ENERGY: 1294 662.8997 4915.2646 12791.0835 41.7802 -231813.7411 9020.3166 48.4154 0.0000 0.0000 -204333.9812 0.0000 -204333.9812 -204333.9812 0.0000 10738.6083 -1271.3969 942428.8637 10738.6083 -1271.3969 LINE MINIMIZER BRACKET: DX 0.00173387 0.00173387 DU -22.9028 151.331 DUDX -63087.3 36819.2 137953 PRESSURE: 1295 10901.4 44.7675 36.9502 48.5267 11268.2 119.82 0.984755 100.391 9908.83 GPRESSURE: 1295 -1145.49 -6.04313 -18.1655 -31.4457 -1226.69 132.905 -10.9524 102.212 -1550.57 ENERGY: 1295 506.3613 4871.9864 12792.7481 40.9789 -231698.9654 8941.5618 48.3197 0.0000 0.0000 -204497.0093 0.0000 -204497.0093 -204497.0093 0.0000 10692.8235 -1307.5848 942428.8637 10692.8235 -1307.5848 LINE MINIMIZER BRACKET: DX 0.00109583 0.000638035 DU -34.6001 11.6973 DUDX -63087.3 -85.1098 36819.2 PRESSURE: 1296 10902.8 44.7313 36.9698 48.5 11269.1 119.923 1.02273 100.488 9910.62 GPRESSURE: 1296 -1144.68 -5.96624 -18.2481 -31.4688 -1225.98 133.147 -10.832 102.127 -1548.84 ENERGY: 1296 507.8728 4872.3795 12792.6819 40.9829 -231702.4709 8943.3693 48.3213 0.0000 0.0000 -204496.8632 0.0000 -204496.8632 -204496.8632 0.0000 10694.1809 -1306.4976 942428.8637 10694.1809 -1306.4976 LINE MINIMIZER BRACKET: DX 0.00109583 6.38035e-05 DU -34.6001 0.146078 DUDX -63087.3 -85.1098 3596.99 PRESSURE: 1297 10901.5 44.7627 36.9524 48.5226 11268.3 119.833 0.99054 100.404 9909.03 GPRESSURE: 1297 -1145.41 -6.03616 -18.1735 -31.4499 -1226.62 132.932 -10.9402 102.206 -1550.39 ENERGY: 1297 506.5057 4872.0238 12792.7414 40.9792 -231699.2861 8941.7426 48.3199 0.0000 0.0000 -204496.9735 0.0000 -204496.9735 -204496.9735 0.0000 10692.9639 -1307.4711 942428.8637 10692.9639 -1307.4711 LINE MINIMIZER BRACKET: DX 0.00109583 6.38035e-06 DU -34.6001 0.0358355 DUDX -63087.3 -85.1098 283.232 PRESSURE: 1298 10901.4 44.77 36.9497 48.5301 11268.2 119.817 0.985532 100.388 9908.86 GPRESSURE: 1298 -1145.49 -6.04041 -18.1671 -31.4425 -1226.69 132.904 -10.9512 102.204 -1550.55 ENERGY: 1298 506.3756 4871.9902 12792.7474 40.9789 -231699.0316 8941.5792 48.3197 0.0000 0.0000 -204497.0406 0.0000 -204497.0406 -204497.0406 0.0000 10692.8340 -1307.5769 942428.8637 10692.8340 -1307.5769 LINE MINIMIZER BRACKET: DX 6.38035e-07 5.74231e-06 DU -0.0312703 0.0671058 DUDX -85.1098 -48.1744 283.232 LINE MINIMIZER REDUCING GRADIENT FROM 57697.5 TO 57.6975 PRESSURE: 1299 10915 39.8069 40.4302 43.7953 11288.2 117.301 4.93664 97.6203 9923.01 GPRESSURE: 1299 -1141.97 -11.5721 -15.1725 -33.1722 -1219.34 133.066 -2.49989 99.4763 -1541.07 ENERGY: 1299 525.5344 4880.6009 12791.2047 41.4331 -231793.7231 8992.1397 48.3848 0.0000 0.0000 -204514.4255 0.0000 -204514.4255 -204514.4255 0.0000 10708.7241 -1300.7951 942428.8637 10708.7241 -1300.7951 PRESSURE: 1300 10924.2 33.5659 44.0105 37.784 11302 116.112 8.98747 96.1762 9931.07 GPRESSURE: 1300 -1145.45 -18.2423 -12.5722 -34.7272 -1215.48 132.659 6.84599 100.286 -1532.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 667.1604 4925.2920 12790.6082 42.5957 -231868.6647 9056.9292 48.5115 0.0000 0.0000 -204337.5677 0.0000 -204337.5677 -204337.5677 0.0000 10719.1025 -1297.9508 942428.8637 10719.1025 -1297.9508 LINE MINIMIZER BRACKET: DX 0.00197133 0.00197133 DU -17.3849 176.858 DUDX -57697.5 40255.5 139488 PRESSURE: 1301 10909.9 42.0054 39.0013 45.9001 11280.8 118.162 3.31482 98.5853 9918 GPRESSURE: 1301 -1145.25 -8.96922 -15.7805 -30.5087 -1218.8 131.363 -4.36534 103.32 -1540.53 ENERGY: 1301 502.8708 4872.6950 12791.7227 41.1602 -231757.2262 8969.7840 48.3506 0.0000 0.0000 -204530.6427 0.0000 -204530.6427 -204530.6427 0.0000 10702.9111 -1301.5283 942428.8637 10702.9111 -1301.5283 LINE MINIMIZER BRACKET: DX 0.00116279 0.000808537 DU -33.6021 16.2172 DUDX -57697.5 -74.3409 40255.5 PRESSURE: 1302 10910.5 41.7965 39.1494 45.6997 11281.6 118.069 3.48107 98.4807 9918.54 GPRESSURE: 1302 -1145.12 -9.20096 -15.6558 -30.5841 -1218.53 131.377 -4.01657 103.217 -1540.17 ENERGY: 1302 504.2100 4873.2114 12791.6638 41.1821 -231761.0037 8971.9147 48.3536 0.0000 0.0000 -204530.4681 0.0000 -204530.4681 -204530.4681 0.0000 10703.5378 -1301.2724 942428.8637 10703.5378 -1301.2724 LINE MINIMIZER BRACKET: DX 0.00116279 8.08537e-05 DU -33.6021 0.174655 DUDX -57697.5 -74.3409 3947.59 PRESSURE: 1303 10910 41.9857 39.0157 45.8809 11280.9 118.156 3.33172 98.5772 9918.05 GPRESSURE: 1303 -1145.23 -8.98958 -15.7693 -30.5134 -1218.78 131.368 -4.3312 103.315 -1540.49 ENERGY: 1303 502.9955 4872.7439 12791.7168 41.1624 -231757.5907 8969.9950 48.3509 0.0000 0.0000 -204530.6263 0.0000 -204530.6263 -204530.6263 0.0000 10702.9757 -1301.4994 942428.8637 10702.9757 -1301.4994 LINE MINIMIZER BRACKET: DX 0.00116279 8.08537e-06 DU -33.6021 0.016426 DUDX -57697.5 -74.3409 327.667 PRESSURE: 1304 10909.9 42.0067 39.0009 45.9012 11280.8 118.159 3.31372 98.5817 9918.01 GPRESSURE: 1304 -1145.24 -8.96765 -15.7822 -30.5065 -1218.8 131.362 -4.36332 103.317 -1540.52 ENERGY: 1304 502.8832 4872.6999 12791.7221 41.1604 -231757.2458 8969.8062 48.3507 0.0000 0.0000 -204530.6233 0.0000 -204530.6233 -204530.6233 0.0000 10702.9218 -1301.5212 942428.8637 10702.9218 -1301.5212 LINE MINIMIZER BRACKET: DX 0.00116279 8.08537e-07 DU -33.6021 0.0194492 DUDX -57697.5 -74.3409 -34.2837 PRESSURE: 1305 10909.9 42.0054 39.0014 45.9002 11280.8 118.162 3.31493 98.5853 9918 GPRESSURE: 1305 -1145.25 -8.96926 -15.7805 -30.5086 -1218.8 131.363 -4.36521 103.32 -1540.53 ENERGY: 1305 502.8708 4872.6950 12791.7227 41.1602 -231757.2265 8969.7839 48.3506 0.0000 0.0000 -204530.6431 0.0000 -204530.6431 -204530.6431 0.0000 10702.9119 -1301.5275 942428.8637 10702.9119 -1301.5275 LINE MINIMIZER REDUCING GRADIENT FROM 56075.6 TO 56.0756 PRESSURE: 1306 10945.2 44.2979 35.1497 48.4762 11279 137.328 -0.0847827 117.45 9922.01 GPRESSURE: 1306 -1108.98 -12.2 -23.0666 -27.6392 -1226.44 150.071 -8.43431 126.319 -1539.21 ENERGY: 1306 545.2490 4879.4827 12790.7328 41.1081 -231867.9923 9027.9202 48.4576 0.0000 0.0000 -204535.0417 0.0000 -204535.0417 -204535.0417 0.0000 10715.3983 -1291.5431 942428.8637 10715.3983 -1291.5431 PRESSURE: 1307 10975.8 45.0151 30.6229 49.4783 11268.7 157.83 -4.1583 137.653 9918.44 GPRESSURE: 1307 -1077.66 -17.0954 -31.3509 -26.7515 -1242.46 169.337 -13.2095 149.796 -1544.25 ENERGY: 1307 738.4968 4928.7810 12790.9040 41.6550 -231956.2183 9102.3204 48.6359 0.0000 0.0000 -204305.4250 0.0000 -204305.4250 -204305.4250 0.0000 10720.9758 -1288.1238 942428.8637 10720.9758 -1288.1238 LINE MINIMIZER BRACKET: DX 0.00214732 0.00214732 DU -4.39863 229.617 DUDX -56075.6 52221.2 161940 PRESSURE: 1308 10928.8 43.3967 37.0902 47.439 11281 127.931 1.63847 108.198 9921.1 GPRESSURE: 1308 -1125.78 -10.4377 -19.4213 -28.7567 -1221.66 140.975 -6.39435 115.178 -1538.96 ENERGY: 1308 505.9965 4870.9245 12791.0660 41.0608 -231817.4480 8998.0674 48.3973 0.0000 0.0000 -204561.9354 0.0000 -204561.9354 -204561.9354 0.0000 10710.3027 -1295.4677 942428.8637 10710.3027 -1295.4677 LINE MINIMIZER BRACKET: DX 0.00111419 0.00103314 DU -31.2923 26.8937 DUDX -56075.6 -52.7922 52221.2 LINE MINIMIZER REDUCING GRADIENT FROM 55948.8 TO 55.9488 PRESSURE: 1309 10906.6 39.6043 37.1346 43.8592 11300.8 114.599 2.17536 94.607 9931.77 GPRESSURE: 1309 -1151.74 -13.818 -23.4372 -28.7545 -1204.27 125.492 -9.92376 96.797 -1536.33 ENERGY: 1309 538.4503 4880.4622 12789.6157 40.4669 -231925.4219 9054.7291 48.4937 0.0000 0.0000 -204573.2039 0.0000 -204573.2039 -204573.2039 0.0000 10713.0569 -1297.4452 942428.8637 10713.0569 -1297.4452 PRESSURE: 1310 10878.8 33.3533 37.2328 37.8208 11312.8 101.147 2.76558 80.8942 9937.03 GPRESSURE: 1310 -1182.9 -19.7108 -28.4067 -31.5668 -1193.82 109.417 -14.0554 77.7125 -1537.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 711.4428 4935.6226 12789.4728 40.7649 -232008.4300 9129.6614 48.6609 0.0000 0.0000 -204352.8045 0.0000 -204352.8045 -204352.8045 0.0000 10709.5276 -1304.7180 942428.8637 10709.5276 -1304.7180 LINE MINIMIZER BRACKET: DX 0.00224877 0.00224877 DU -11.2685 220.399 DUDX -55948.8 46201.5 150097 PRESSURE: 1311 10917.4 41.621 37.1151 45.7801 11292.9 120.615 1.93381 100.74 9927.71 GPRESSURE: 1311 -1139.33 -11.9964 -21.4808 -28.3953 -1211.18 132.524 -8.25323 105.168 -1536.94 ENERGY: 1311 506.4173 4870.5092 12790.1082 40.6236 -231879.7241 9027.0896 48.4414 0.0000 0.0000 -204596.5347 0.0000 -204596.5347 -204596.5347 0.0000 10712.6580 -1295.8159 942428.8637 10712.6580 -1295.8159 LINE MINIMIZER BRACKET: DX 0.0012344 0.00101437 DU -34.5993 23.3308 DUDX -55948.8 -81.6583 46201.5 PRESSURE: 1312 10916.3 41.4502 37.1159 45.6186 11293.7 120.011 1.95613 100.125 9928.17 GPRESSURE: 1312 -1140.53 -12.1479 -21.6678 -28.3959 -1210.44 131.822 -8.41753 104.334 -1536.84 ENERGY: 1312 508.3337 4871.0859 12790.0470 40.5997 -231884.5745 9029.6968 48.4460 0.0000 0.0000 -204596.3653 0.0000 -204596.3653 -204596.3653 0.0000 10712.7498 -1295.9360 942428.8637 10712.7498 -1295.9360 LINE MINIMIZER BRACKET: DX 0.0012344 0.000101437 DU -34.5993 0.169463 DUDX -55948.8 -81.6583 4529.98 PRESSURE: 1313 10917.3 41.6041 37.1125 45.7639 11293 120.545 1.93318 100.669 9927.76 GPRESSURE: 1313 -1139.45 -12.0136 -21.5037 -28.394 -1211.11 132.445 -8.27191 105.074 -1536.93 ENERGY: 1313 506.5961 4870.5627 12790.1020 40.6211 -231880.2190 9027.3506 48.4419 0.0000 0.0000 -204596.5447 0.0000 -204596.5447 -204596.5447 0.0000 10712.6674 -1295.8277 942428.8637 10712.6674 -1295.8277 LINE MINIMIZER BRACKET: DX 1.01437e-05 9.12931e-05 DU -0.00993557 0.179399 DUDX -81.6583 379.328 4529.98 PRESSURE: 1314 10917.3 41.6085 37.1162 45.7682 11293 120.557 1.93672 100.681 9927.74 GPRESSURE: 1314 -1139.44 -12.0072 -21.495 -28.3917 -1211.13 132.461 -8.2656 105.089 -1536.93 ENERGY: 1314 506.5710 4870.5551 12790.1028 40.6215 -231880.1965 9027.3115 48.4418 0.0000 0.0000 -204596.5928 0.0000 -204596.5928 -204596.5928 0.0000 10712.6600 -1295.8329 942428.8637 10712.6600 -1295.8329 LINE MINIMIZER BRACKET: DX 8.72781e-06 1.41586e-06 DU -0.05808 0.0481445 DUDX -81.6583 314.996 379.328 PRESSURE: 1315 10917.3 41.6076 37.115 45.7672 11293 120.565 1.93411 100.689 9927.75 GPRESSURE: 1315 -1139.42 -12.0092 -21.4956 -28.3934 -1211.12 132.468 -8.26688 105.098 -1536.92 ENERGY: 1315 506.5555 4870.5505 12790.1034 40.6217 -231880.0909 9027.2881 48.4418 0.0000 0.0000 -204596.5299 0.0000 -204596.5299 -204596.5299 0.0000 10712.6671 -1295.8237 942428.8637 10712.6671 -1295.8237 LINE MINIMIZER BRACKET: DX 8.72781e-07 1.41586e-06 DU -0.0629017 0.0481445 DUDX 275.197 314.996 379.328 PRESSURE: 1316 10917.3 41.6084 37.1161 45.7682 11293 120.558 1.93664 100.681 9927.74 GPRESSURE: 1316 -1139.44 -12.0073 -21.4951 -28.3917 -1211.13 132.461 -8.26565 105.089 -1536.93 ENERGY: 1316 506.5710 4870.5551 12790.1028 40.6215 -231880.1960 9027.3114 48.4418 0.0000 0.0000 -204596.5924 0.0000 -204596.5924 -204596.5924 0.0000 10712.6597 -1295.8332 942428.8637 10712.6597 -1295.8332 LINE MINIMIZER REDUCING GRADIENT FROM 61647.5 TO 61.6475 PRESSURE: 1317 10950.8 54.7645 40.7323 59.0196 11299.9 129.883 6.19444 109.782 9920.82 GPRESSURE: 1317 -1104.99 -0.0343697 -18.8681 -15.4064 -1205.08 141.958 -6.09576 108.96 -1553.43 ENERGY: 1317 540.4138 4883.2449 12788.7495 41.0826 -231988.4301 9086.5427 48.4997 0.0000 0.0000 -204599.8969 0.0000 -204599.8969 -204599.8969 0.0000 10723.8298 -1287.8334 942428.8637 10723.8298 -1287.8334 PRESSURE: 1318 10978 66.3716 44.7207 70.7218 11298.8 140.796 10.8248 120.47 9907.64 GPRESSURE: 1318 -1077.02 10.2459 -16.4719 -4.33107 -1206.45 152.526 -3.81279 113.856 -1574.55 ENERGY: 1318 725.7991 4938.1233 12788.7458 42.4216 -232072.8558 9163.0812 48.6231 0.0000 0.0000 -204366.0617 0.0000 -204366.0617 -204366.0617 0.0000 10728.1523 -1286.0095 942428.8637 10728.1523 -1286.0095 LINE MINIMIZER BRACKET: DX 0.00196083 0.00196083 DU -3.30453 233.835 DUDX -61647.5 58459.6 180334 PRESSURE: 1319 10935.3 48.5621 38.9376 52.7704 11297.6 125.142 4.08771 105.15 9925.03 GPRESSURE: 1319 -1120.89 -5.65781 -20.099 -21.4733 -1207.03 137.182 -7.16673 106.935 -1544.74 ENERGY: 1319 505.0300 4871.8008 12789.2401 40.7485 -231938.7355 9055.7698 48.4634 0.0000 0.0000 -204627.6830 0.0000 -204627.6830 -204627.6830 0.0000 10719.3082 -1290.8852 942428.8637 10719.3082 -1290.8852 LINE MINIMIZER BRACKET: DX 0.00100789 0.000952944 DU -31.0906 27.7861 DUDX -61647.5 -128.925 58459.6 PRESSURE: 1320 10936.9 49.1964 39.1131 53.4097 11297.9 125.602 4.29385 105.599 9924.69 GPRESSURE: 1320 -1118.8 -5.23385 -19.334 -21.4563 -1205.17 138.154 -6.9614 107.074 -1546.66 TIMING: 1320 CPU: 5.55582, 0.00389148/step Wall: 5.55582, 0.00389148/step, 0.000735057 hours remaining, 255.144531 MB of memory 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 506.9568 4872.4955 12789.1768 40.7725 -231943.9852 9058.6717 48.4663 0.0000 0.0000 -204627.4456 0.0000 -204627.4456 -204627.4456 0.0000 10719.8305 -1290.2076 942428.8637 10719.8305 -1290.2076 LINE MINIMIZER BRACKET: DX 0.00100789 9.52944e-05 DU -31.0906 0.237424 DUDX -61647.5 -128.925 5710.17 PRESSURE: 1321 10935.5 48.6239 38.958 52.8335 11297.6 125.193 4.11063 105.2 9925 GPRESSURE: 1321 -1120.28 -5.7558 -19.4454 -22.0199 -1205.41 137.737 -7.05327 106.904 -1545.93 ENERGY: 1321 505.2066 4871.8657 12789.2336 40.7508 -231939.2642 9056.0545 48.4636 0.0000 0.0000 -204627.6894 0.0000 -204627.6894 -204627.6894 0.0000 10719.3604 -1290.5393 942428.8637 10719.3604 -1290.5393 LINE MINIMIZER BRACKET: DX 9.52944e-06 8.5765e-05 DU -0.00636468 0.243788 DUDX -128.925 454.928 5710.17 PRESSURE: 1322 10935.4 48.615 38.9578 52.8237 11297.6 125.184 4.10987 105.191 9925.01 GPRESSURE: 1322 -1120.31 -5.76316 -19.4444 -22.0293 -1205.41 137.727 -7.05136 106.9 -1545.91 ENERGY: 1322 505.1705 4871.8525 12789.2350 40.7503 -231939.1312 9055.9966 48.4636 0.0000 0.0000 -204627.6627 0.0000 -204627.6627 -204627.6627 0.0000 10719.3539 -1290.5423 942428.8637 10719.3539 -1290.5423 LINE MINIMIZER BRACKET: DX 1.93049e-06 8.5765e-05 DU -0.0266434 0.243788 DUDX 336.56 454.928 5710.17 PRESSURE: 1323 10935.5 48.624 38.9579 52.8335 11297.6 125.193 4.11057 105.2 9925 GPRESSURE: 1323 -1120.28 -5.75569 -19.4455 -22.0199 -1205.41 137.737 -7.05332 106.904 -1545.93 ENERGY: 1323 505.2066 4871.8657 12789.2336 40.7508 -231939.2642 9056.0545 48.4636 0.0000 0.0000 -204627.6893 0.0000 -204627.6893 -204627.6893 0.0000 10719.3599 -1290.5397 942428.8637 10719.3599 -1290.5397 LINE MINIMIZER REDUCING GRADIENT FROM 53249.2 TO 53.2492 PRESSURE: 1324 10939.7 34.6407 27.7474 38.9297 11298.5 119.313 -6.32486 99.1086 9947.16 GPRESSURE: 1324 -1118.31 -28.1491 -34.0424 -39.7853 -1206.37 132.07 -18.8453 105.168 -1526.28 ENERGY: 1324 536.3831 4885.0303 12787.4610 41.5194 -232042.9485 9107.9054 48.5015 0.0000 0.0000 -204636.1477 0.0000 -204636.1477 -204636.1477 0.0000 10728.4746 -1283.6521 942428.8637 10728.4746 -1283.6521 PRESSURE: 1325 10938.8 18.8118 16.0207 23.1786 11291.7 113.996 -17.2758 93.5814 9962.95 GPRESSURE: 1325 -1120.93 -52.4033 -49.846 -59.5999 -1213.78 126.492 -31.6563 103.596 -1511.57 ENERGY: 1325 704.4114 4939.7517 12786.8676 42.9180 -232123.5958 9175.8052 48.5994 0.0000 0.0000 -204425.2426 0.0000 -204425.2426 -204425.2426 0.0000 10731.1487 -1282.0909 942428.8637 10731.1487 -1282.0909 LINE MINIMIZER BRACKET: DX 0.00220087 0.00220087 DU -8.45844 210.905 DUDX -53249.2 45728.8 146235 PRESSURE: 1326 10938.4 41.3093 32.9914 45.5609 11299.1 121.938 -1.43776 101.831 9937.78 GPRESSURE: 1326 -1118.61 -17.6024 -27.1451 -31.3295 -1205.08 134.648 -13.2798 105.922 -1534.67 ENERGY: 1326 504.9929 4873.8069 12788.1336 41.0884 -231998.0216 9082.1388 48.4766 0.0000 0.0000 -204659.3844 0.0000 -204659.3844 -204659.3844 0.0000 10725.1047 -1286.1234 942428.8637 10725.1047 -1286.1234 LINE MINIMIZER BRACKET: DX 0.00118575 0.00101512 DU -31.6951 23.2366 DUDX -53249.2 -110.746 45728.8 PRESSURE: 1327 10938.6 40.6617 32.473 44.9175 11299.1 121.672 -1.92088 101.555 9938.78 GPRESSURE: 1327 -1118.53 -18.6379 -27.8204 -32.1533 -1205.14 134.39 -13.8295 105.848 -1533.79 ENERGY: 1327 506.8212 4874.5313 12788.0551 41.1256 -232002.7293 9084.5728 48.4785 0.0000 0.0000 -204659.1448 0.0000 -204659.1448 -204659.1448 0.0000 10725.5061 -1285.8224 942428.8637 10725.5061 -1285.8224 LINE MINIMIZER BRACKET: DX 0.00118575 0.000101512 DU -31.6951 0.239558 DUDX -53249.2 -110.746 4457.81 PRESSURE: 1328 10938.5 41.2456 32.9382 45.498 11299.1 121.914 -1.4878 101.807 9937.87 GPRESSURE: 1328 -1118.6 -17.7041 -27.2126 -31.4114 -1205.08 134.623 -13.3379 105.92 -1534.59 ENERGY: 1328 505.1626 4873.8753 12788.1257 41.0921 -231998.4663 9082.3814 48.4768 0.0000 0.0000 -204659.3525 0.0000 -204659.3525 -204659.3525 0.0000 10725.1485 -1286.0898 942428.8637 10725.1485 -1286.0898 LINE MINIMIZER BRACKET: DX 0.00118575 1.01512e-05 DU -31.6951 0.0318791 DUDX -53249.2 -110.746 346.275 PRESSURE: 1329 10938.5 41.3025 32.9854 45.5544 11299.1 121.935 -1.44366 101.828 9937.79 GPRESSURE: 1329 -1118.61 -17.6135 -27.1517 -31.3383 -1205.08 134.643 -13.2889 105.921 -1534.66 ENERGY: 1329 505.0097 4873.8137 12788.1328 41.0888 -231998.0259 9082.1624 48.4766 0.0000 0.0000 -204659.3419 0.0000 -204659.3419 -204659.3419 0.0000 10725.1142 -1286.1153 942428.8637 10725.1142 -1286.1153 LINE MINIMIZER BRACKET: DX 0.00118575 1.01512e-06 DU -31.6951 0.0424362 DUDX -53249.2 -110.746 -64.8845 PRESSURE: 1330 10938.4 41.3092 32.9918 45.5609 11299.1 121.937 -1.43773 101.831 9937.78 GPRESSURE: 1330 -1118.61 -17.6025 -27.1448 -31.3295 -1205.08 134.648 -13.2797 105.922 -1534.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 504.9929 4873.8069 12788.1336 41.0884 -231998.0226 9082.1390 48.4766 0.0000 0.0000 -204659.3852 0.0000 -204659.3852 -204659.3852 0.0000 10725.1053 -1286.1228 942428.8637 10725.1053 -1286.1228 LINE MINIMIZER REDUCING GRADIENT FROM 58992.6 TO 58.9926 PRESSURE: 1331 10970.2 54.0245 46.5955 58.3217 11320.9 132.959 12.9487 112.669 9957.57 GPRESSURE: 1331 -1097.57 -11.9789 -14.7703 -17.8758 -1185.58 146.593 1.26589 123.761 -1520.32 ENERGY: 1331 535.7931 4883.7247 12787.1794 40.7634 -232098.7816 9132.5140 48.5011 0.0000 0.0000 -204670.3059 0.0000 -204670.3059 -204670.3059 0.0000 10749.5513 -1267.8276 942428.8637 10749.5513 -1267.8276 PRESSURE: 1332 10997.1 64.9172 60.0191 69.2579 11335.2 144.117 27.1533 123.642 9971 GPRESSURE: 1332 -1081 -8.31174 -3.3025 -6.54313 -1172.83 157.876 15.1548 141.002 -1511.62 ENERGY: 1332 698.3267 4932.8024 12787.2815 41.0618 -232176.5008 9197.9561 48.5997 0.0000 0.0000 -204470.4726 0.0000 -204470.4726 -204470.4726 0.0000 10767.7567 -1255.1503 942428.8637 10767.7567 -1255.1503 LINE MINIMIZER BRACKET: DX 0.00195897 0.00195897 DU -10.9207 199.833 DUDX -58992.6 47971.1 156355 PRESSURE: 1333 10956.6 48.5635 40.5311 52.8408 11312.1 127.997 6.53309 107.788 9949.55 GPRESSURE: 1333 -1106.4 -14.247 -20.1868 -23.6183 -1193.42 141.314 -5.16204 115.83 -1525.99 ENERGY: 1333 505.7147 4874.4233 12787.4758 40.8293 -232056.4119 9108.2157 48.4810 0.0000 0.0000 -204691.2720 0.0000 -204691.2720 -204691.2720 0.0000 10739.4211 -1275.2703 942428.8637 10739.4211 -1275.2703 LINE MINIMIZER BRACKET: DX 0.00108146 0.000877508 DU -31.8868 20.9661 DUDX -58992.6 -122.062 47971.1 PRESSURE: 1334 10958 49.1223 41.1393 53.4008 11313.1 128.489 7.17636 108.271 9950.41 GPRESSURE: 1334 -1105.47 -14.0051 -19.6373 -23.0284 -1192.57 141.846 -4.5127 116.624 -1525.37 ENERGY: 1334 507.5330 4874.9982 12787.4366 40.8170 -232060.8941 9110.5209 48.4823 0.0000 0.0000 -204691.1060 0.0000 -204691.1060 -204691.1060 0.0000 10740.4920 -1274.4739 942428.8637 10740.4920 -1274.4739 LINE MINIMIZER BRACKET: DX 0.00108146 8.77508e-05 DU -31.8868 0.166028 DUDX -58992.6 -122.062 4673.02 PRESSURE: 1335 10956.7 48.6202 40.5908 52.8968 11312.2 128.043 6.59575 107.834 9949.63 GPRESSURE: 1335 -1106.32 -14.2226 -20.1312 -23.5599 -1193.35 141.364 -5.10006 115.907 -1525.94 ENERGY: 1335 505.8847 4874.4772 12787.4718 40.8280 -232056.9358 9108.4444 48.4811 0.0000 0.0000 -204691.3486 0.0000 -204691.3486 -204691.3486 0.0000 10739.5205 -1275.1994 942428.8637 10739.5205 -1275.1994 LINE MINIMIZER BRACKET: DX 8.77508e-06 7.89757e-05 DU -0.0765501 0.242578 DUDX -122.062 357.366 4673.02 PRESSURE: 1336 10956.7 48.6121 40.5867 52.8886 11312.2 128.041 6.59145 107.833 9949.63 GPRESSURE: 1336 -1106.32 -14.2268 -20.1362 -23.5675 -1193.34 141.362 -5.10543 115.902 -1525.93 ENERGY: 1336 505.8676 4874.4718 12787.4722 40.8282 -232056.8204 9108.4225 48.4811 0.0000 0.0000 -204691.2771 0.0000 -204691.2771 -204691.2771 0.0000 10739.5187 -1275.1977 942428.8637 10739.5187 -1275.1977 LINE MINIMIZER BRACKET: DX 8.77508e-07 7.89757e-05 DU -0.071523 0.242578 DUDX 309.46 357.366 4673.02 PRESSURE: 1337 10956.7 48.6204 40.5907 52.8969 11312.2 128.043 6.59571 107.834 9949.63 GPRESSURE: 1337 -1106.32 -14.2224 -20.1313 -23.5599 -1193.35 141.364 -5.10013 115.907 -1525.94 ENERGY: 1337 505.8847 4874.4772 12787.4718 40.8280 -232056.9365 9108.4444 48.4811 0.0000 0.0000 -204691.3493 0.0000 -204691.3493 -204691.3493 0.0000 10739.5202 -1275.1996 942428.8637 10739.5202 -1275.1996 LINE MINIMIZER REDUCING GRADIENT FROM 52208.5 TO 52.2085 PRESSURE: 1338 10983.7 45.7293 36.8672 50.0173 11348.2 119.725 3.5528 99.3812 9966.83 GPRESSURE: 1338 -1089.24 -12.7803 -21.508 -22.9249 -1164.88 133.6 -7.6228 107.537 -1517.48 ENERGY: 1338 524.7435 4877.9191 12786.0449 40.9667 -232142.3549 9147.6423 48.4867 0.0000 0.0000 -204716.5517 0.0000 -204716.5517 -204716.5517 0.0000 10766.2543 -1257.1992 942428.8637 10766.2543 -1257.1992 PRESSURE: 1339 11007.2 41.8737 33.5214 46.1725 11379.1 112.072 0.886613 91.5907 9978.81 GPRESSURE: 1339 -1075.45 -12.1185 -23.0578 -23.1486 -1140.8 126.131 -10.1198 99.5331 -1512.9 ENERGY: 1339 642.1408 4911.5802 12785.5496 41.7574 -232206.9568 9199.6653 48.5422 0.0000 0.0000 -204577.7212 0.0000 -204577.7212 -204577.7212 0.0000 10788.3506 -1243.0523 942428.8637 10788.3506 -1243.0523 LINE MINIMIZER BRACKET: DX 0.00204199 0.00204199 DU -25.2024 138.831 DUDX -52208.5 27619 108575 PRESSURE: 1340 10974.8 46.8356 38.1242 51.1207 11336.4 122.517 4.57523 102.22 9961.51 GPRESSURE: 1340 -1095.04 -14.4633 -21.9285 -24.0685 -1178.48 136.775 -6.29086 112.201 -1521.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 507.0790 4873.3137 12786.4339 40.8445 -232115.1344 9132.7368 48.4792 0.0000 0.0000 -204726.2474 0.0000 -204726.2474 -204726.2474 0.0000 10757.5753 -1265.0084 942428.8637 10757.5753 -1265.0084 LINE MINIMIZER BRACKET: DX 0.00133633 0.000705659 DU -34.8981 9.69568 DUDX -52208.5 -95.7082 27619 PRESSURE: 1341 10975.7 46.7308 37.9983 51.0148 11337.6 122.238 4.4713 101.935 9962.06 GPRESSURE: 1341 -1094.48 -14.4144 -21.9773 -24.0525 -1177.53 136.513 -6.3803 111.921 -1521.25 ENERGY: 1341 508.3156 4873.6115 12786.3901 40.8532 -232118.0059 9134.1580 48.4796 0.0000 0.0000 -204726.1979 0.0000 -204726.1979 -204726.1979 0.0000 10758.4594 -1264.4216 942428.8637 10758.4594 -1264.4216 LINE MINIMIZER BRACKET: DX 0.00133633 7.05659e-05 DU -34.8981 0.0494862 DUDX -52208.5 -95.7082 2668.68 PRESSURE: 1342 10974.9 46.8261 38.1111 51.1105 11336.5 122.489 4.56464 102.19 9961.56 GPRESSURE: 1342 -1094.99 -14.4558 -21.9355 -24.0671 -1178.38 136.748 -6.29998 112.174 -1521.48 ENERGY: 1342 507.1973 4873.3419 12786.4295 40.8453 -232115.4329 9132.8803 48.4792 0.0000 0.0000 -204726.2594 0.0000 -204726.2594 -204726.2594 0.0000 10757.6647 -1264.9483 942428.8637 10757.6647 -1264.9483 LINE MINIMIZER BRACKET: DX 7.05659e-06 6.35093e-05 DU -0.0120294 0.0615157 DUDX -95.7082 180.742 2668.68 PRESSURE: 1343 10974.9 46.8257 38.1111 51.1098 11336.5 122.492 4.56421 102.193 9961.56 GPRESSURE: 1343 -1095 -14.4579 -21.9355 -24.0691 -1178.39 136.751 -6.30058 112.177 -1521.49 ENERGY: 1343 507.1855 4873.3391 12786.4299 40.8452 -232115.4302 9132.8643 48.4792 0.0000 0.0000 -204726.2870 0.0000 -204726.2870 -204726.2870 0.0000 10757.6520 -1264.9581 942428.8637 10757.6520 -1264.9581 LINE MINIMIZER BRACKET: DX 6.35093e-06 7.05659e-07 DU -0.0396177 0.0275883 DUDX -95.7082 152.942 180.742 PRESSURE: 1344 10974.9 46.8247 38.112 51.1093 11336.5 122.494 4.56576 102.197 9961.56 GPRESSURE: 1344 -1095 -14.4603 -21.9359 -24.0705 -1178.4 136.752 -6.30006 112.181 -1521.48 ENERGY: 1344 507.1748 4873.3365 12786.4303 40.8451 -232115.3870 9132.8481 48.4792 0.0000 0.0000 -204726.2730 0.0000 -204726.2730 -204726.2730 0.0000 10757.6454 -1264.9620 942428.8637 10757.6454 -1264.9620 LINE MINIMIZER BRACKET: DX 6.35093e-07 7.05659e-07 DU -0.0140142 0.0275883 DUDX 128.283 152.942 180.742 PRESSURE: 1345 10974.9 46.8257 38.1109 51.1098 11336.5 122.492 4.56421 102.193 9961.56 GPRESSURE: 1345 -1095 -14.4579 -21.9358 -24.0691 -1178.39 136.751 -6.30057 112.177 -1521.49 ENERGY: 1345 507.1855 4873.3391 12786.4299 40.8452 -232115.4301 9132.8643 48.4792 0.0000 0.0000 -204726.2869 0.0000 -204726.2869 -204726.2869 0.0000 10757.6518 -1264.9583 942428.8637 10757.6518 -1264.9583 LINE MINIMIZER REDUCING GRADIENT FROM 63895.7 TO 63.8957 PRESSURE: 1346 10984.6 51.0881 45.5461 55.4371 11350.4 128.544 12.6284 108.198 9980.62 GPRESSURE: 1346 -1091.57 -6.32229 -15.8951 -19.0412 -1174.44 142.875 -2.46854 113.128 -1506.86 ENERGY: 1346 522.6574 4876.8443 12784.4643 40.8328 -232197.7171 9173.4507 48.4766 0.0000 0.0000 -204750.9910 0.0000 -204750.9910 -204750.9910 0.0000 10771.8839 -1257.6208 942428.8637 10771.8839 -1257.6208 PRESSURE: 1347 10990.2 53.7231 53.059 58.1379 11357.5 135.026 20.7705 114.632 9997.08 GPRESSURE: 1347 -1090.84 0.232307 -10.0985 -15.6265 -1175.87 149.174 1.23948 114.36 -1493.53 ENERGY: 1347 634.3974 4906.0411 12783.2219 41.2493 -232261.0914 9225.6987 48.5163 0.0000 0.0000 -204621.9666 0.0000 -204621.9666 -204621.9666 0.0000 10781.6140 -1253.4135 942428.8637 10781.6140 -1253.4135 LINE MINIMIZER BRACKET: DX 0.00157994 0.00157994 DU -24.704 129.024 DUDX -63895.7 32785.4 130767 PRESSURE: 1348 10981.8 49.8311 43.0203 54.1591 11346.5 126.447 9.88977 106.116 9974.5 GPRESSURE: 1348 -1092.41 -8.89967 -17.9105 -20.5524 -1175.14 140.778 -3.75012 112.772 -1511.61 ENERGY: 1348 506.6463 4872.7739 12785.0492 40.7895 -232171.9445 9158.4856 48.4727 0.0000 0.0000 -204759.7272 0.0000 -204759.7272 -204759.7272 0.0000 10767.5988 -1259.7201 942428.8637 10767.5988 -1259.7201 LINE MINIMIZER BRACKET: DX 0.00104507 0.000534877 DU -33.4403 8.73627 DUDX -63895.7 -90.0264 32785.4 PRESSURE: 1349 10982.1 49.9628 43.2714 54.293 11346.9 126.655 10.1632 106.324 9975.12 GPRESSURE: 1349 -1092.31 -8.6373 -17.7077 -20.3947 -1175.03 140.986 -3.6194 112.807 -1511.14 ENERGY: 1349 507.7509 4873.0481 12784.9870 40.7916 -232174.6258 9159.9259 48.4729 0.0000 0.0000 -204759.6494 0.0000 -204759.6494 -204759.6494 0.0000 10768.0510 -1259.4933 942428.8637 10768.0510 -1259.4933 LINE MINIMIZER BRACKET: DX 0.00104507 5.34877e-05 DU -33.4403 0.0778917 DUDX -63895.7 -90.0264 3189.99 PRESSURE: 1350 10981.8 49.8416 43.043 54.1695 11346.5 126.472 9.9148 106.141 9974.55 GPRESSURE: 1350 -1092.41 -8.87634 -17.893 -20.5392 -1175.13 140.802 -3.73773 112.777 -1511.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 506.7518 4872.8000 12785.0429 40.7897 -232172.2422 9158.6275 48.4728 0.0000 0.0000 -204759.7575 0.0000 -204759.7575 -204759.7575 0.0000 10767.6389 -1259.7023 942428.8637 10767.6389 -1259.7023 LINE MINIMIZER BRACKET: DX 5.34877e-06 4.8139e-05 DU -0.0302405 0.108132 DUDX -90.0264 238.234 3189.99 PRESSURE: 1351 10981.8 49.8413 43.0455 54.1697 11346.5 126.469 9.91641 106.139 9974.55 GPRESSURE: 1351 -1092.4 -8.87781 -17.8898 -20.5388 -1175.13 140.799 -3.7347 112.775 -1511.58 ENERGY: 1351 506.7412 4872.7974 12785.0436 40.7897 -232172.1913 9158.6149 48.4728 0.0000 0.0000 -204759.7318 0.0000 -204759.7318 -204759.7318 0.0000 10767.6365 -1259.7020 942428.8637 10767.6365 -1259.7020 LINE MINIMIZER BRACKET: DX 5.34877e-07 4.8139e-05 DU -0.0257152 0.108132 DUDX 205.476 238.234 3189.99 PRESSURE: 1352 10981.8 49.8414 43.043 54.1696 11346.5 126.472 9.91484 106.141 9974.55 GPRESSURE: 1352 -1092.41 -8.87657 -17.893 -20.5392 -1175.13 140.802 -3.73768 112.777 -1511.57 ENERGY: 1352 506.7518 4872.8000 12785.0429 40.7897 -232172.2422 9158.6274 48.4728 0.0000 0.0000 -204759.7577 0.0000 -204759.7577 -204759.7577 0.0000 10767.6388 -1259.7024 942428.8637 10767.6388 -1259.7024 LINE MINIMIZER REDUCING GRADIENT FROM 63487.4 TO 63.4874 PRESSURE: 1353 10992 37.6699 36.7075 42.099 11344.4 115.427 4.16103 95.1356 9966.89 GPRESSURE: 1353 -1085.13 -18.5244 -28.8036 -29.2313 -1183.24 129.139 -16.1795 100.341 -1524.09 ENERGY: 1353 514.6856 4877.0391 12783.7776 40.5885 -232248.4122 9196.5880 48.4689 0.0000 0.0000 -204787.2646 0.0000 -204787.2646 -204787.2646 0.0000 10767.7532 -1264.1541 942428.8637 10767.7532 -1264.1541 PRESSURE: 1354 10999.3 24.3318 31.1182 28.8634 11337.5 105.022 -0.846474 84.7706 9955.02 GPRESSURE: 1354 -1080.33 -29.3526 -39.4965 -39.1167 -1195.56 117.535 -28.2756 88.0464 -1539.92 ENERGY: 1354 605.3241 4908.2874 12783.2950 40.6700 -232307.4007 9245.1794 48.5018 0.0000 0.0000 -204676.1429 0.0000 -204676.1429 -204676.1429 0.0000 10763.9412 -1271.9359 942428.8637 10763.9412 -1271.9359 LINE MINIMIZER BRACKET: DX 0.00151414 0.00151414 DU -27.5069 111.122 DUDX -63487.4 27377.8 119542 PRESSURE: 1355 10989.2 41.44 38.5295 45.8389 11345.6 118.677 5.80855 98.3732 9969.67 GPRESSURE: 1355 -1087.04 -15.513 -25.5467 -26.5001 -1180.32 132.632 -12.4736 104.058 -1519.95 ENERGY: 1355 503.6070 4872.9260 12784.0759 40.6190 -232227.2730 9184.1333 48.4662 0.0000 0.0000 -204793.4457 0.0000 -204793.4457 -204793.4457 0.0000 10768.1578 -1262.4348 942428.8637 10768.1578 -1262.4348 LINE MINIMIZER BRACKET: DX 0.00105905 0.000455091 DU -33.688 6.18109 DUDX -63487.4 -71.857 27377.8 PRESSURE: 1356 10989.5 41.0695 38.3413 45.4713 11345.5 118.349 5.63741 98.0473 9969.41 GPRESSURE: 1356 -1086.84 -15.8078 -25.877 -26.7674 -1180.59 132.283 -12.8479 103.685 -1520.35 ENERGY: 1356 504.3785 4873.2272 12784.0429 40.6148 -232229.4383 9185.3413 48.4663 0.0000 0.0000 -204793.3673 0.0000 -204793.3673 -204793.3673 0.0000 10768.1356 -1262.5907 942428.8637 10768.1356 -1262.5907 LINE MINIMIZER BRACKET: DX 0.00105905 4.55091e-05 DU -33.688 0.0784028 DUDX -63487.4 -71.857 2666.68 PRESSURE: 1357 10989.2 41.4037 38.5106 45.8033 11345.6 118.642 5.79122 98.3376 9969.64 GPRESSURE: 1357 -1087.02 -15.5423 -25.5791 -26.5262 -1180.36 132.596 -12.5114 104.017 -1519.99 ENERGY: 1357 503.6808 4872.9550 12784.0726 40.6186 -232227.5105 9184.2429 48.4662 0.0000 0.0000 -204793.4744 0.0000 -204793.4744 -204793.4744 0.0000 10768.1493 -1262.4565 942428.8637 10768.1493 -1262.4565 LINE MINIMIZER BRACKET: DX 4.55091e-06 4.09582e-05 DU -0.0287497 0.107152 DUDX -71.857 202.102 2666.68 PRESSURE: 1358 10989.2 41.4103 38.5119 45.8092 11345.6 118.645 5.79166 98.3417 9969.64 GPRESSURE: 1358 -1087.02 -15.537 -25.576 -26.5223 -1180.35 132.598 -12.5089 104.023 -1519.99 ENERGY: 1358 503.6734 4872.9521 12784.0729 40.6186 -232227.4753 9184.2278 48.4662 0.0000 0.0000 -204793.4644 0.0000 -204793.4644 -204793.4644 0.0000 10768.1506 -1262.4536 942428.8637 10768.1506 -1262.4536 LINE MINIMIZER BRACKET: DX 4.55091e-07 4.09582e-05 DU -0.0100523 0.107152 DUDX 174.577 202.102 2666.68 PRESSURE: 1359 10989.2 41.4039 38.5107 45.8033 11345.6 118.641 5.79127 98.3375 9969.64 GPRESSURE: 1359 -1087.02 -15.5421 -25.5791 -26.5261 -1180.36 132.596 -12.5113 104.017 -1519.99 ENERGY: 1359 503.6808 4872.9550 12784.0726 40.6186 -232227.5103 9184.2429 48.4662 0.0000 0.0000 -204793.4743 0.0000 -204793.4743 -204793.4743 0.0000 10768.1491 -1262.4567 942428.8637 10768.1491 -1262.4567 LINE MINIMIZER REDUCING GRADIENT FROM 51180.3 TO 51.1803 PRESSURE: 1360 11003.1 42.5875 41.7924 47.0586 11373.5 121.996 9.63301 101.848 9976.01 GPRESSURE: 1360 -1073.17 -13.3687 -23.9024 -21.3263 -1153.87 135.02 -10.1515 112.811 -1516.72 TIMING: 1360 CPU: 5.71169, 0.0038968/step Wall: 5.71169, 0.0038968/step, 0.000692764 hours remaining, 255.144531 MB of memory 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 523.7405 4875.8471 12782.7845 40.8990 -232301.7070 9216.7001 48.4555 0.0000 0.0000 -204813.2804 0.0000 -204813.2804 -204813.2804 0.0000 10784.1824 -1247.9213 942428.8637 10784.1824 -1247.9213 PRESSURE: 1361 11012.8 42.5442 45.7942 47.0874 11396.1 126.41 14.1938 106.416 9978.14 GPRESSURE: 1361 -1060.19 -10.9962 -21.0429 -17.9133 -1129.45 139.771 -7.03247 124.489 -1516.34 ENERGY: 1361 634.3667 4906.7081 12782.3772 41.7248 -232360.3646 9259.3371 48.4976 0.0000 0.0000 -204687.3530 0.0000 -204687.3530 -204687.3530 0.0000 10795.6808 -1235.3266 942428.8637 10795.6808 -1235.3266 LINE MINIMIZER BRACKET: DX 0.00180185 0.00180185 DU -19.8061 125.927 DUDX -51180.3 29266.1 110683 PRESSURE: 1362 10998.5 42.304 40.5167 46.7489 11364 120.655 8.15391 100.452 9974.22 GPRESSURE: 1362 -1078.8 -14.5877 -24.8449 -22.9249 -1163.86 133.478 -11.1688 108.757 -1517.66 ENERGY: 1362 505.9755 4871.5525 12783.1521 40.7339 -232276.5145 9203.7982 48.4533 0.0000 0.0000 -204822.8491 0.0000 -204822.8491 -204822.8491 0.0000 10778.9051 -1253.4368 942428.8637 10778.9051 -1253.4368 LINE MINIMIZER BRACKET: DX 0.00114691 0.000654935 DU -29.3749 9.56872 DUDX -51180.3 -89.0538 29266.1 PRESSURE: 1363 10999 42.3363 40.6396 46.7845 11364.9 120.79 8.29591 100.59 9974.43 GPRESSURE: 1363 -1078.22 -14.4622 -24.7527 -22.7601 -1162.84 133.633 -11.0729 109.166 -1517.53 ENERGY: 1363 507.2134 4871.8152 12783.1101 40.7471 -232279.1169 9205.0236 48.4532 0.0000 0.0000 -204822.7543 0.0000 -204822.7543 -204822.7543 0.0000 10779.4579 -1252.8636 942428.8637 10779.4579 -1252.8636 LINE MINIMIZER BRACKET: DX 0.00114691 6.54935e-05 DU -29.3749 0.0948667 DUDX -51180.3 -89.0538 2839.71 PRESSURE: 1364 10998.6 42.3083 40.5327 46.7545 11364.1 120.671 8.17185 100.468 9974.24 GPRESSURE: 1364 -1078.74 -14.5738 -24.8311 -22.9059 -1163.76 133.496 -11.1579 108.804 -1517.64 ENERGY: 1364 506.0939 4871.5771 12783.1478 40.7351 -232276.7910 9203.9177 48.4533 0.0000 0.0000 -204822.8661 0.0000 -204822.8661 -204822.8661 0.0000 10778.9591 -1253.3805 942428.8637 10778.9591 -1253.3805 LINE MINIMIZER BRACKET: DX 6.54935e-06 5.89442e-05 DU -0.0169153 0.111782 DUDX -89.0538 203.784 2839.71 PRESSURE: 1365 10998.6 42.3049 40.5284 46.7504 11364 120.668 8.16758 100.464 9974.24 GPRESSURE: 1365 -1078.74 -14.5777 -24.8352 -22.912 -1163.77 133.492 -11.1616 108.797 -1517.64 ENERGY: 1365 506.0820 4871.5746 12783.1482 40.7350 -232276.7500 9203.9088 48.4533 0.0000 0.0000 -204822.8480 0.0000 -204822.8480 -204822.8480 0.0000 10778.9559 -1253.3836 942428.8637 10778.9559 -1253.3836 LINE MINIMIZER BRACKET: DX 6.54935e-07 5.89442e-05 DU -0.0180029 0.111782 DUDX 174.296 203.784 2839.71 PRESSURE: 1366 10998.6 42.3084 40.5327 46.7545 11364.1 120.671 8.17192 100.468 9974.24 GPRESSURE: 1366 -1078.74 -14.5738 -24.8311 -22.9059 -1163.76 133.496 -11.1578 108.804 -1517.64 ENERGY: 1366 506.0939 4871.5771 12783.1478 40.7351 -232276.7907 9203.9177 48.4533 0.0000 0.0000 -204822.8658 0.0000 -204822.8658 -204822.8658 0.0000 10778.9590 -1253.3806 942428.8637 10778.9590 -1253.3806 LINE MINIMIZER REDUCING GRADIENT FROM 55221.2 TO 55.2212 PRESSURE: 1367 11010.8 27.9639 43.9314 32.4153 11360.9 126.081 12.2431 106.124 9987.25 GPRESSURE: 1367 -1069.14 -27.122 -21.0264 -39.5436 -1163.82 141.806 -7.71182 117.453 -1506.86 ENERGY: 1367 517.3418 4879.5686 12781.6235 40.9066 -232356.6856 9235.8790 48.4081 0.0000 0.0000 -204852.9579 0.0000 -204852.9579 -204852.9579 0.0000 10786.2981 -1246.6088 942428.8637 10786.2981 -1246.6088 PRESSURE: 1368 11020.2 12.8318 47.2861 17.2906 11353.4 132.067 16.2708 112.354 9997.47 GPRESSURE: 1368 -1062.02 -40.429 -17.7292 -56.9253 -1167.32 150.376 -4.64839 126.364 -1497.72 ENERGY: 1368 598.9478 4911.5167 12780.8587 41.6640 -232421.5741 9277.6718 48.4030 0.0000 0.0000 -204762.5119 0.0000 -204762.5119 -204762.5119 0.0000 10790.3375 -1242.3541 942428.8637 10790.3375 -1242.3541 LINE MINIMIZER BRACKET: DX 0.00162681 0.00162681 DU -30.0921 90.446 DUDX -55221.2 18383.3 93069.7 PRESSURE: 1369 11008 31.615 43.0835 36.0659 11362.1 124.674 11.2283 104.655 9984.29 GPRESSURE: 1369 -1071.27 -23.9216 -21.9298 -35.3268 -1163.46 139.7 -8.53815 115.262 -1509.37 ENERGY: 1369 507.9510 4875.3383 12781.9330 40.8097 -232338.1033 9227.0492 48.4156 0.0000 0.0000 -204856.6065 0.0000 -204856.6065 -204856.6065 0.0000 10784.8035 -1248.0320 942428.8637 10784.8035 -1248.0320 LINE MINIMIZER BRACKET: DX 0.00122137 0.000405441 DU -33.7407 3.64853 DUDX -55221.2 -64.6375 18383.3 PRESSURE: 1370 11008.3 31.2491 43.1588 35.6996 11362 124.811 11.3198 104.798 9984.6 GPRESSURE: 1370 -1071.06 -24.2426 -21.848 -35.7484 -1163.48 139.91 -8.46355 115.477 -1509.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 508.6933 4875.6941 12781.9000 40.8178 -232340.0220 9227.9082 48.4148 0.0000 0.0000 -204856.5939 0.0000 -204856.5939 -204856.5939 0.0000 10784.9608 -1247.8844 942428.8637 10784.9608 -1247.8844 LINE MINIMIZER BRACKET: DX 0.00122137 4.05441e-05 DU -33.7407 0.0125328 DUDX -55221.2 -64.6375 1776.33 PRESSURE: 1371 11008.1 31.5741 43.0893 36.0249 11362.1 124.686 11.2346 104.666 9984.33 GPRESSURE: 1371 -1071.25 -23.9588 -21.923 -35.3725 -1163.46 139.72 -8.53221 115.281 -1509.34 ENERGY: 1371 508.0232 4875.3732 12781.9297 40.8105 -232338.2993 9227.1321 48.4156 0.0000 0.0000 -204856.6151 0.0000 -204856.6151 -204856.6151 0.0000 10784.8183 -1248.0188 942428.8637 10784.8183 -1248.0188 LINE MINIMIZER BRACKET: DX 4.05441e-06 3.64897e-05 DU -0.00860182 0.0211347 DUDX -64.6375 119.353 1776.33 PRESSURE: 1372 11008.1 31.576 43.0874 36.026 11362.1 124.686 11.2321 104.667 9984.33 GPRESSURE: 1372 -1071.25 -23.9565 -21.9251 -35.3701 -1163.46 139.72 -8.53492 115.28 -1509.34 ENERGY: 1372 508.0160 4875.3697 12781.9300 40.8104 -232338.2711 9227.1279 48.4156 0.0000 0.0000 -204856.6016 0.0000 -204856.6016 -204856.6016 0.0000 10784.8194 -1248.0178 942428.8637 10784.8194 -1248.0178 LINE MINIMIZER BRACKET: DX 4.05441e-07 3.64897e-05 DU -0.0134998 0.0211347 DUDX 101.027 119.353 1776.33 PRESSURE: 1373 11008.1 31.5741 43.0893 36.0249 11362.1 124.686 11.2345 104.666 9984.33 GPRESSURE: 1373 -1071.25 -23.9589 -21.923 -35.3725 -1163.46 139.72 -8.53223 115.281 -1509.34 ENERGY: 1373 508.0232 4875.3732 12781.9297 40.8105 -232338.2995 9227.1321 48.4156 0.0000 0.0000 -204856.6153 0.0000 -204856.6153 -204856.6153 0.0000 10784.8181 -1248.0190 942428.8637 10784.8181 -1248.0190 LINE MINIMIZER REDUCING GRADIENT FROM 58577.7 TO 58.5777 PRESSURE: 1374 11000.1 45.7718 38.0232 50.2097 11379.4 114.854 6.90537 95.0483 9972 GPRESSURE: 1374 -1081.93 -7.31067 -26.03 -22.3123 -1146.69 131.426 -15.0226 103.888 -1525.9 ENERGY: 1374 519.4242 4882.1263 12780.9200 41.1032 -232414.4358 9259.2699 48.3580 0.0000 0.0000 -204883.2343 0.0000 -204883.2343 -204883.2343 0.0000 10783.8293 -1251.5070 942428.8637 10783.8293 -1251.5070 PRESSURE: 1375 10989.9 59.2297 33.4858 63.6562 11391.4 105.642 3.10336 86.0485 9956.98 GPRESSURE: 1375 -1094.08 8.40971 -29.795 -10.1323 -1134.29 123.55 -20.9768 92.8514 -1544.29 ENERGY: 1375 609.5488 4909.7103 12780.4791 41.7357 -232475.3412 9301.5177 48.3376 0.0000 0.0000 -204784.0121 0.0000 -204784.0121 -204784.0121 0.0000 10779.4257 -1257.5540 942428.8637 10779.4257 -1257.5540 LINE MINIMIZER BRACKET: DX 0.00151972 0.00151972 DU -26.619 99.2222 DUDX -58577.7 23713.6 107058 PRESSURE: 1376 11002.6 41.7618 39.4272 46.2034 11375 117.622 8.09708 97.7548 9975.84 GPRESSURE: 1376 -1078.68 -12.007 -24.8784 -25.9781 -1151.03 133.774 -13.2031 107.132 -1520.93 ENERGY: 1376 508.0867 4878.0388 12781.1526 40.9845 -232394.0971 9249.0567 48.3708 0.0000 0.0000 -204888.4069 0.0000 -204888.4069 -204888.4069 0.0000 10784.4881 -1250.2134 942428.8637 10784.4881 -1250.2134 LINE MINIMIZER BRACKET: DX 0.00108267 0.000437043 DU -31.7916 5.17262 DUDX -58577.7 -59.8141 23713.6 PRESSURE: 1377 11002.4 42.1649 39.2848 46.6063 11375.4 117.342 7.97559 97.4813 9975.46 GPRESSURE: 1377 -1079.01 -11.5331 -24.9972 -25.6089 -1150.59 133.536 -13.3876 106.804 -1521.42 ENERGY: 1377 508.9275 4878.3696 12781.1273 40.9951 -232396.2155 9250.0333 48.3694 0.0000 0.0000 -204888.3934 0.0000 -204888.3934 -204888.3934 0.0000 10784.4280 -1250.3406 942428.8637 10784.4280 -1250.3406 LINE MINIMIZER BRACKET: DX 0.00108267 4.37043e-05 DU -31.7916 0.013508 DUDX -58577.7 -59.8141 2312.93 PRESSURE: 1378 11002.6 41.8006 39.4114 46.2424 11375 117.598 8.08335 97.7308 9975.8 GPRESSURE: 1378 -1078.72 -11.9604 -24.8938 -25.944 -1151 133.754 -13.2233 107.103 -1520.98 ENERGY: 1378 508.1679 4878.0711 12781.1501 40.9856 -232394.3410 9249.1480 48.3706 0.0000 0.0000 -204888.4477 0.0000 -204888.4477 -204888.4477 0.0000 10784.4756 -1250.2327 942428.8637 10784.4756 -1250.2327 LINE MINIMIZER BRACKET: DX 4.37043e-06 3.93339e-05 DU -0.0408543 0.0543623 DUDX -59.8141 177.733 2312.93 PRESSURE: 1379 11002.6 41.7974 39.4144 46.239 11375 117.599 8.08585 97.733 9975.81 GPRESSURE: 1379 -1078.71 -11.9639 -24.8903 -25.9455 -1151 133.756 -13.221 107.106 -1520.98 ENERGY: 1379 508.1597 4878.0679 12781.1503 40.9855 -232394.2837 9249.1393 48.3706 0.0000 0.0000 -204888.4103 0.0000 -204888.4103 -204888.4103 0.0000 10784.4803 -1250.2269 942428.8637 10784.4803 -1250.2269 LINE MINIMIZER BRACKET: DX 4.37043e-07 3.93339e-05 DU -0.0374305 0.0543623 DUDX 153.823 177.733 2312.93 PRESSURE: 1380 11002.6 41.8001 39.4115 46.2424 11375 117.597 8.08352 97.7311 9975.8 GPRESSURE: 1380 -1078.38 -11.1245 -24.9373 -25.5573 -1151.82 133.108 -14.4815 106.55 -1522.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 508.1679 4878.0711 12781.1501 40.9856 -232394.3464 9249.1482 48.3706 0.0000 0.0000 -204888.4530 0.0000 -204888.4530 -204888.4530 0.0000 10784.4753 -1250.8609 942428.8637 10784.4753 -1250.8609 LINE MINIMIZER REDUCING GRADIENT FROM 62410.4 TO 62.4104 PRESSURE: 1381 11036.1 38.3985 41.3424 42.8553 11390.3 113.686 10.6798 93.996 9978.63 GPRESSURE: 1381 -1049.14 -13.1954 -19.136 -27.7094 -1142.7 126.346 -9.54152 103.342 -1523.49 ENERGY: 1381 513.8551 4879.0322 12779.6179 41.1489 -232467.1408 9279.9298 48.3110 0.0000 0.0000 -204925.2459 0.0000 -204925.2459 -204925.2459 0.0000 10801.6677 -1238.4456 942428.8637 10801.6677 -1238.4456 PRESSURE: 1382 11068.1 34.1308 43.6111 38.6044 11402.4 110.855 13.6146 91.343 9978.92 GPRESSURE: 1382 -1020.87 -16.1025 -13.3363 -30.6893 -1135.85 120.436 -4.45625 100.931 -1525.97 ENERGY: 1382 579.7193 4898.9509 12778.6404 41.6367 -232524.1682 9321.1079 48.2833 0.0000 0.0000 -204855.8297 0.0000 -204855.8297 -204855.8297 0.0000 10816.4565 -1227.5655 942428.8637 10816.4565 -1227.5655 LINE MINIMIZER BRACKET: DX 0.00143317 0.00143317 DU -36.793 69.4162 DUDX -62410.4 11158.4 86067 PRESSURE: 1383 11031.1 38.9595 41.0283 43.4141 11388.2 114.206 10.265 94.49 9978.38 GPRESSURE: 1383 -1053.5 -12.8384 -20.014 -27.3405 -1143.92 127.311 -10.2972 103.773 -1523.22 ENERGY: 1383 509.1239 4877.6704 12779.8147 41.1031 -232457.1435 9274.6420 48.3180 0.0000 0.0000 -204926.4714 0.0000 -204926.4714 -204926.4714 0.0000 10799.2288 -1240.2131 942428.8637 10799.2288 -1240.2131 LINE MINIMIZER BRACKET: DX 0.00121607 0.000217098 DU -38.0184 1.22547 DUDX -62410.4 -75.1606 11158.4 PRESSURE: 1384 11031.6 38.9004 41.0577 43.356 11388.4 114.15 10.3048 94.4366 9978.4 GPRESSURE: 1384 -1053.06 -12.8765 -19.9292 -27.3785 -1143.8 127.211 -10.2226 103.723 -1523.25 ENERGY: 1384 509.5348 4877.7868 12779.7945 41.1074 -232458.1683 9275.1619 48.3173 0.0000 0.0000 -204926.4656 0.0000 -204926.4656 -204926.4656 0.0000 10799.4741 -1240.0361 942428.8637 10799.4741 -1240.0361 LINE MINIMIZER BRACKET: DX 0.00121607 2.17098e-05 DU -38.0184 0.00577648 DUDX -62410.4 -75.1606 1046.03 PRESSURE: 1385 11031.2 38.9574 41.0273 43.4122 11388.2 114.197 10.2656 94.4811 9978.39 GPRESSURE: 1385 -1053.45 -12.8372 -20.0101 -27.3396 -1143.91 127.298 -10.2925 103.765 -1523.21 ENERGY: 1385 509.1685 4877.6830 12779.8125 41.1036 -232457.2275 9274.6932 48.3179 0.0000 0.0000 -204926.4489 0.0000 -204926.4489 -204926.4489 0.0000 10799.2583 -1240.1917 942428.8637 10799.2583 -1240.1917 LINE MINIMIZER BRACKET: DX 0.00121607 2.3909e-06 DU -38.0184 0.022544 DUDX -62410.4 -75.1606 48.2074 LINE MINIMIZER REDUCING GRADIENT FROM 60618 TO 60.618 PRESSURE: 1386 11021.5 41.3685 39.3583 45.8443 11426.7 120.964 9.18523 101.459 10001.4 GPRESSURE: 1386 -1073.47 -14.2997 -21.6498 -28.1371 -1116.84 132.119 -11.9875 112.334 -1504.21 ENERGY: 1386 517.8786 4877.1590 12778.2728 40.8890 -232523.0393 9307.8780 48.2617 0.0000 0.0000 -204952.7002 0.0000 -204952.7002 -204952.7002 0.0000 10816.5345 -1231.5071 942428.8637 10816.5345 -1231.5071 PRESSURE: 1387 11009.1 43.1519 37.3396 47.6482 11460.2 128.19 7.75606 108.894 10021.9 GPRESSURE: 1387 -1095.04 -16.3125 -23.876 -29.4519 -1093.25 137.247 -14.058 121.146 -1486.61 ENERGY: 1387 608.8124 4897.8280 12777.3928 41.1408 -232571.7032 9352.3420 48.2522 0.0000 0.0000 -204845.9351 0.0000 -204845.9351 -204845.9351 0.0000 10830.3987 -1224.9658 942428.8637 10830.3987 -1224.9658 LINE MINIMIZER BRACKET: DX 0.00151769 0.00151769 DU -26.2513 106.765 DUDX -60618 26312.2 114634 PRESSURE: 1388 11024.8 40.7038 39.8994 45.1736 11415.6 118.877 9.54952 99.3077 9994.77 GPRESSURE: 1388 -1067.23 -13.8006 -21.0914 -27.8427 -1124.61 130.634 -11.4338 109.721 -1509.75 ENERGY: 1388 506.5981 4875.0759 12778.6677 40.9050 -232504.9310 9296.7602 48.2737 0.0000 0.0000 -204958.6504 0.0000 -204958.6504 -204958.6504 0.0000 10811.7173 -1233.8607 942428.8637 10811.7173 -1233.8607 LINE MINIMIZER BRACKET: DX 0.00105983 0.000457862 DU -32.2015 5.9502 DUDX -60618 -58.1633 26312.2 LINE MINIMIZER REDUCING GRADIENT FROM 62627 TO 62.627 PRESSURE: 1389 11068.5 34.4854 34.6159 39.02 11414.1 125.444 4.84642 106.135 10011.4 GPRESSURE: 1389 -1031.62 -25.2158 -30.2502 -37.9122 -1137.96 135.768 -21.6796 114.884 -1497.07 ENERGY: 1389 518.8802 4875.1780 12777.8891 40.7434 -232584.4019 9336.2156 48.2161 0.0000 0.0000 -204987.2794 0.0000 -204987.2794 -204987.2794 0.0000 10831.3564 -1222.2170 942428.8637 10831.3564 -1222.2170 PRESSURE: 1390 11110.3 27.3945 29.8267 31.9955 11408.3 133.35 0.638718 114.302 10024.6 GPRESSURE: 1390 -997.187 -37.5868 -39.2843 -48.8358 -1154.81 141.97 -31.5442 121.029 -1486.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 608.0087 4903.0598 12777.9879 41.1139 -232645.0080 9388.2509 48.2032 0.0000 0.0000 -204878.3836 0.0000 -204878.3836 -204878.3836 0.0000 10847.7419 -1212.7755 942428.8637 10847.7419 -1212.7755 LINE MINIMIZER BRACKET: DX 0.00154042 0.00154042 DU -28.629 108.896 DUDX -62627 25748.6 115856 PRESSURE: 1391 11056 36.3791 36.0994 40.8949 11415 123.409 6.16114 104.024 10007 GPRESSURE: 1391 -1041.81 -21.7994 -27.5989 -34.8976 -1133.7 134.18 -18.741 113.286 -1500.51 ENERGY: 1391 507.3912 4872.2870 12778.0254 40.7357 -232563.2743 9323.5585 48.2282 0.0000 0.0000 -204993.0484 0.0000 -204993.0484 -204993.0484 0.0000 10826.0123 -1225.3410 942428.8637 10826.0123 -1225.3410 LINE MINIMIZER BRACKET: DX 0.00109309 0.000447328 DU -34.398 5.76899 DUDX -62627 -93.826 25748.6 PRESSURE: 1392 11057.3 36.1842 35.9436 40.7021 11415 123.6 6.02209 104.224 10007.4 GPRESSURE: 1392 -1040.78 -22.1451 -27.8692 -35.2057 -1134.11 134.33 -19.0419 113.434 -1500.16 ENERGY: 1392 508.2483 4872.4702 12778.0084 40.7345 -232565.4228 9324.7780 48.2268 0.0000 0.0000 -204992.9565 0.0000 -204992.9565 -204992.9565 0.0000 10826.5617 -1225.0179 942428.8637 10826.5617 -1225.0179 LINE MINIMIZER BRACKET: DX 0.00109309 4.47328e-05 DU -34.398 0.0918396 DUDX -62627 -93.826 2482.37 PRESSURE: 1393 11056.1 36.3575 36.0773 40.8734 11415 123.419 6.14023 104.036 10007 GPRESSURE: 1393 -1041.71 -21.8345 -27.6332 -34.9339 -1133.73 134.187 -18.7791 113.291 -1500.48 ENERGY: 1393 507.4740 4872.3042 12778.0236 40.7356 -232563.4893 9323.6868 48.2281 0.0000 0.0000 -204993.0370 0.0000 -204993.0370 -204993.0370 0.0000 10826.0689 -1225.3080 942428.8637 10826.0689 -1225.3080 LINE MINIMIZER BRACKET: DX 0.00109309 4.47328e-06 DU -34.398 0.0113956 DUDX -62627 -93.826 163.649 PRESSURE: 1394 11056 36.3774 36.0983 40.8928 11415 123.406 6.15919 104.023 10007 GPRESSURE: 1394 -1041.8 -21.8032 -27.6012 -34.9033 -1133.7 134.178 -18.7451 113.285 -1500.51 ENERGY: 1394 507.3995 4872.2887 12778.0252 40.7357 -232563.2796 9323.5734 48.2282 0.0000 0.0000 -204993.0290 0.0000 -204993.0290 -204993.0290 0.0000 10826.0217 -1225.3350 942428.8637 10826.0217 -1225.3350 LINE MINIMIZER BRACKET: DX 0.00109309 4.47328e-07 DU -34.398 0.0193692 DUDX -62627 -93.826 -67.9993 PRESSURE: 1395 11056 36.3791 36.0993 40.8949 11415 123.408 6.16103 104.024 10007 GPRESSURE: 1395 -1041.81 -21.7995 -27.5991 -34.8976 -1133.7 134.18 -18.741 113.285 -1500.51 ENERGY: 1395 507.3912 4872.2870 12778.0254 40.7357 -232563.2759 9323.5586 48.2282 0.0000 0.0000 -204993.0498 0.0000 -204993.0498 -204993.0498 0.0000 10826.0130 -1225.3404 942428.8637 10826.0130 -1225.3404 LINE MINIMIZER REDUCING GRADIENT FROM 51631.1 TO 51.6311 PRESSURE: 1396 11042.6 49.0856 36.1169 53.7587 11445.2 111.131 6.73791 92.115 10001.6 GPRESSURE: 1396 -1052.73 -8.69683 -29.8125 -19.1974 -1110.22 119.331 -19.9898 98.4874 -1513.47 ENERGY: 1396 523.1306 4881.3917 12776.9904 40.7511 -232645.3763 9362.2984 48.1742 0.0000 0.0000 -205012.6399 0.0000 -205012.6399 -205012.6399 0.0000 10829.7866 -1225.4772 942428.8637 10829.7866 -1225.4772 PRESSURE: 1397 11026.4 61.2142 36.2627 66.0463 11470.5 99.83 7.44444 81.1824 9991.08 GPRESSURE: 1397 -1066.04 4.05481 -32.3543 -3.77715 -1090.78 105.118 -21.3231 84.3485 -1530.21 ENERGY: 1397 633.5216 4922.4599 12777.0314 41.3376 -232707.3159 9414.8103 48.1702 0.0000 0.0000 -204869.9849 0.0000 -204869.9849 -204869.9849 0.0000 10829.3333 -1229.0107 942428.8637 10829.3333 -1229.0107 LINE MINIMIZER BRACKET: DX 0.00193115 0.00193115 DU -19.5901 142.655 DUDX -51631.1 31550.4 116439 PRESSURE: 1398 11048 44.3471 36.0842 48.9618 11434.4 115.651 6.49414 96.4968 10004.3 GPRESSURE: 1398 -1048.26 -13.6109 -28.9343 -25.1041 -1118.58 124.866 -19.5096 103.991 -1508.05 ENERGY: 1398 506.0603 4874.1734 12777.2562 40.6781 -232616.6205 9346.1696 48.1888 0.0000 0.0000 -205024.0942 0.0000 -205024.0942 -205024.0942 0.0000 10828.9094 -1224.9622 942428.8637 10828.9094 -1224.9622 LINE MINIMIZER BRACKET: DX 0.0012005 0.000730654 DU -31.0444 11.4543 DUDX -51631.1 -120.605 31550.4 PRESSURE: 1399 11047.5 44.8175 36.0898 49.4375 11435.6 115.193 6.51983 96.0509 10004 GPRESSURE: 1399 -1048.71 -13.1267 -29.0157 -24.5197 -1117.72 124.307 -19.5525 103.435 -1508.57 ENERGY: 1399 507.1578 4874.6881 12777.2227 40.6818 -232619.6624 9347.6938 48.1870 0.0000 0.0000 -205024.0312 0.0000 -205024.0312 -205024.0312 0.0000 10829.0157 -1225.0004 942428.8637 10829.0157 -1225.0004 LINE MINIMIZER BRACKET: DX 0.0012005 7.30654e-05 DU -31.0444 0.0629519 DUDX -51631.1 -120.605 3034.35 PRESSURE: 1400 11048 44.3938 36.0861 49.0082 11434.6 115.608 6.49796 96.4548 10004.2 GPRESSURE: 1400 -1048.3 -13.006 -32.7391 -25.36 -1115.23 124.795 -20.801 106.318 -1508.44 TIMING: 1400 CPU: 5.87091, 0.00398042/step Wall: 5.87091, 0.00398043/step, 0.000663404 hours remaining, 255.144531 MB of memory 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 506.1640 4874.2228 12777.2528 40.6785 -232616.9635 9346.3192 48.1886 0.0000 0.0000 -205024.1377 0.0000 -205024.1377 -205024.1377 0.0000 10828.9133 -1223.9910 942428.8637 10828.9133 -1223.9910 LINE MINIMIZER BRACKET: DX 7.30654e-06 6.57588e-05 DU -0.0435507 0.106503 DUDX -120.605 194.835 3034.35 PRESSURE: 1401 11048 44.3865 36.0847 49.001 11434.5 115.612 6.49699 96.4576 10004.2 GPRESSURE: 1401 -1048.29 -13.0131 -32.7386 -25.368 -1115.24 124.8 -20.8001 106.322 -1508.43 ENERGY: 1401 506.1535 4874.2178 12777.2531 40.6784 -232616.9095 9346.3038 48.1886 0.0000 0.0000 -205024.1143 0.0000 -205024.1143 -205024.1143 0.0000 10828.9157 -1223.9868 942428.8637 10828.9157 -1223.9868 LINE MINIMIZER BRACKET: DX 7.30654e-07 6.57588e-05 DU -0.0234783 0.106503 DUDX 163.238 194.835 3034.35 PRESSURE: 1402 11048 44.3937 36.0863 49.0081 11434.6 115.608 6.49791 96.4547 10004.2 GPRESSURE: 1402 -1048.3 -13.0061 -32.739 -25.3601 -1115.23 124.795 -20.801 106.318 -1508.44 ENERGY: 1402 506.1640 4874.2228 12777.2528 40.6785 -232616.9633 9346.3192 48.1886 0.0000 0.0000 -205024.1376 0.0000 -205024.1376 -205024.1376 0.0000 10828.9131 -1223.9911 942428.8637 10828.9131 -1223.9911 LINE MINIMIZER REDUCING GRADIENT FROM 53278.5 TO 53.2785 PRESSURE: 1403 11091.1 42.955 37.3146 47.6942 11428.2 127.22 8.22017 108.537 9994.05 GPRESSURE: 1403 -1004.31 -16.6404 -34.8052 -27.4209 -1116.54 137.075 -19.6252 118.872 -1522.47 ENERGY: 1403 528.6893 4878.4864 12776.2494 40.5828 -232705.6719 9387.9256 48.1244 0.0000 0.0000 -205045.6140 0.0000 -205045.6140 -205045.6140 0.0000 10837.7583 -1214.4392 942428.8637 10837.7583 -1214.4392 PRESSURE: 1404 11131.8 41.1707 38.5304 46.0335 11416 138.718 9.93113 120.505 9980.53 GPRESSURE: 1404 -961.367 -20.4119 -37.3011 -29.448 -1122.16 148.962 -18.7573 131.047 -1537.73 ENERGY: 1404 645.9596 4910.4868 12776.1155 41.0947 -232773.1353 9444.4045 48.1077 0.0000 0.0000 -204906.9665 0.0000 -204906.9665 -204906.9665 0.0000 10842.7613 -1207.0885 942428.8637 10842.7613 -1207.0885 LINE MINIMIZER BRACKET: DX 0.00188711 0.00188711 DU -21.4764 138.648 DUDX -53278.5 30719.6 116575 PRESSURE: 1405 11075.7 43.525 36.864 48.2188 11431.2 122.982 7.58915 104.128 9998.21 GPRESSURE: 1405 -1020.17 -15.2911 -33.9879 -26.6673 -1115.52 132.624 -20.016 114.309 -1517.12 ENERGY: 1405 509.4754 4873.7259 12776.5150 40.5473 -232675.7191 9371.1827 48.1424 0.0000 0.0000 -205056.1305 0.0000 -205056.1305 -205056.1305 0.0000 10835.0302 -1217.6041 942428.8637 10835.0302 -1217.6041 LINE MINIMIZER BRACKET: DX 0.00119862 0.000688494 DU -31.9929 10.5164 DUDX -53278.5 -127.772 30719.6 PRESSURE: 1406 11077.2 43.4686 36.9043 48.1663 11430.9 123.405 7.6471 104.566 9997.81 GPRESSURE: 1406 -1018.58 -15.4287 -34.0727 -26.7439 -1115.6 133.069 -19.9819 114.764 -1517.65 ENERGY: 1406 510.8287 4874.0357 12776.4832 40.5472 -232678.8828 9372.7797 48.1403 0.0000 0.0000 -205056.0681 0.0000 -205056.0681 -205056.0681 0.0000 10835.3235 -1217.2771 942428.8637 10835.3235 -1217.2771 LINE MINIMIZER BRACKET: DX 0.00119862 6.88494e-05 DU -31.9929 0.0624027 DUDX -53278.5 -127.772 2944.9 PRESSURE: 1407 11075.8 43.5157 36.866 48.2097 11431.2 123.023 7.59355 104.17 9998.18 GPRESSURE: 1407 -1020.01 -15.309 -33.999 -26.6784 -1115.53 132.669 -20.0137 114.352 -1517.17 ENERGY: 1407 509.6051 4873.7552 12776.5117 40.5472 -232676.0321 9371.3492 48.1421 0.0000 0.0000 -205056.1215 0.0000 -205056.1215 -205056.1215 0.0000 10835.0628 -1217.5682 942428.8637 10835.0628 -1217.5682 LINE MINIMIZER BRACKET: DX 0.00119862 6.88494e-06 DU -31.9929 0.00899746 DUDX -53278.5 -127.772 179.302 PRESSURE: 1408 11075.7 43.5243 36.8654 48.218 11431.2 122.985 7.59068 104.131 9998.21 GPRESSURE: 1408 -1020.15 -15.2939 -33.9897 -26.6667 -1115.51 132.627 -20.0161 114.314 -1517.13 ENERGY: 1408 509.4883 4873.7288 12776.5147 40.5473 -232675.7417 9371.2020 48.1423 0.0000 0.0000 -205056.1183 0.0000 -205056.1183 -205056.1183 0.0000 10835.0366 -1217.5975 942428.8637 10835.0366 -1217.5975 LINE MINIMIZER BRACKET: DX 0.00119862 6.88494e-07 DU -31.9929 0.0121979 DUDX -53278.5 -127.772 -96.9869 PRESSURE: 1409 11075.7 43.5249 36.8641 48.2188 11431.2 122.983 7.58914 104.128 9998.21 GPRESSURE: 1409 -1020.17 -15.2913 -33.9878 -26.6673 -1115.52 132.624 -20.0161 114.309 -1517.12 ENERGY: 1409 509.4754 4873.7259 12776.5150 40.5473 -232675.7194 9371.1827 48.1424 0.0000 0.0000 -205056.1308 0.0000 -205056.1308 -205056.1308 0.0000 10835.0311 -1217.6033 942428.8637 10835.0311 -1217.6033 LINE MINIMIZER REDUCING GRADIENT FROM 67945.5 TO 67.9455 PRESSURE: 1410 11066.2 37.9724 25.4054 42.7434 11445.9 116.891 -3.36368 98.5748 10006.6 GPRESSURE: 1410 -1030.5 -23.5985 -48.4333 -33.4411 -1097.36 127.904 -33.2906 112.716 -1506.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 520.7148 4872.7394 12775.1384 40.6092 -232758.1375 9411.6180 48.0673 0.0000 0.0000 -205089.2505 0.0000 -205089.2505 -205089.2505 0.0000 10839.5760 -1211.5066 942428.8637 10839.5760 -1211.5066 PRESSURE: 1411 11055.3 32.1906 13.4652 37.0393 11456.7 111.147 -14.8001 93.3675 10013 GPRESSURE: 1411 -1040.45 -32.066 -63.2979 -40.2344 -1081.04 123.218 -46.7848 111.157 -1496.29 ENERGY: 1411 610.3886 4891.7301 12774.5101 41.1153 -232818.6143 9467.3973 48.0352 0.0000 0.0000 -204985.4376 0.0000 -204985.4376 -204985.4376 0.0000 10841.6689 -1205.9274 942428.8637 10841.6689 -1205.9274 LINE MINIMIZER BRACKET: DX 0.00147878 0.00147878 DU -33.1197 103.813 DUDX -67945.5 23501 117384 PRESSURE: 1412 11068.8 39.419 28.3787 44.1698 11442.6 118.408 -0.521096 99.9534 10004.7 GPRESSURE: 1412 -1027.84 -21.4548 -44.6908 -31.7006 -1101.8 129.104 -29.877 113.098 -1509.27 ENERGY: 1412 510.3699 4871.0851 12775.4200 40.5512 -232739.0907 9399.9251 48.0824 0.0000 0.0000 -205093.6570 0.0000 -205093.6570 -205093.6570 0.0000 10838.6872 -1212.9689 942428.8637 10838.6872 -1212.9689 LINE MINIMIZER BRACKET: DX 0.00110019 0.000378591 DU -37.5263 4.40654 DUDX -67945.5 -131.698 23501 PRESSURE: 1413 11068.5 39.2795 28.0843 44.0325 11442.9 118.258 -0.802109 99.8169 10004.9 GPRESSURE: 1413 -1028.11 -21.6609 -45.0617 -31.8685 -1101.35 128.987 -30.2153 113.061 -1509.02 ENERGY: 1413 511.1730 4871.1914 12775.3897 40.5557 -232741.0779 9401.0509 48.0808 0.0000 0.0000 -205093.6364 0.0000 -205093.6364 -205093.6364 0.0000 10838.7808 -1212.8243 942428.8637 10838.7808 -1212.8243 LINE MINIMIZER BRACKET: DX 0.00110019 3.78591e-05 DU -37.5263 0.020613 DUDX -67945.5 -131.698 2222.99 PRESSURE: 1414 11068.7 39.4054 28.3512 44.1567 11442.6 118.4 -0.546983 99.948 10004.7 GPRESSURE: 1414 -1027.88 -21.4732 -44.7251 -31.7168 -1101.75 129.102 -29.9098 113.102 -1509.26 ENERGY: 1414 510.4479 4871.0951 12775.4170 40.5516 -232739.3232 9400.0300 48.0822 0.0000 0.0000 -205093.6993 0.0000 -205093.6993 -205093.6993 0.0000 10838.6916 -1212.9600 942428.8637 10838.6916 -1212.9600 LINE MINIMIZER BRACKET: DX 3.78591e-06 3.40732e-05 DU -0.0423255 0.0629385 DUDX -131.698 103.725 2222.99 PRESSURE: 1415 11068.8 39.4086 28.3547 44.1596 11442.6 118.402 -0.543534 99.9485 10004.7 GPRESSURE: 1415 -1027.87 -21.4697 -44.7207 -31.7146 -1101.75 129.101 -29.9058 113.101 -1509.26 ENERGY: 1415 510.4401 4871.0941 12775.4173 40.5516 -232739.3069 9400.0179 48.0823 0.0000 0.0000 -205093.7037 0.0000 -205093.7037 -205093.7037 0.0000 10838.6900 -1212.9621 942428.8637 10838.6900 -1212.9621 LINE MINIMIZER BRACKET: DX 3.40732e-06 3.78591e-07 DU -0.0467066 0.00438109 DUDX -131.698 80.0321 103.725 PRESSURE: 1416 11068.8 39.4106 28.3575 44.1618 11442.6 118.402 -0.540603 99.9494 10004.7 GPRESSURE: 1416 -1027.87 -21.4674 -44.7174 -31.7127 -1101.76 129.101 -29.9024 113.102 -1509.26 ENERGY: 1416 510.4330 4871.0932 12775.4176 40.5515 -232739.3089 9400.0082 48.0823 0.0000 0.0000 -205093.7231 0.0000 -205093.7231 -205093.7231 0.0000 10838.6885 -1212.9640 942428.8637 10838.6885 -1212.9640 LINE MINIMIZER BRACKET: DX 3.06659e-06 3.40732e-07 DU -0.0660352 0.0193286 DUDX -131.698 59.0025 80.0321 LINE MINIMIZER REDUCING GRADIENT FROM 68143.6 TO 68.1436 PRESSURE: 1417 11085.4 39.0871 34.7242 43.9063 11438.3 128.657 6.40794 110.79 10007.8 GPRESSURE: 1417 -1014.96 -19.1823 -35.1251 -29.3778 -1108.79 140.543 -22.6573 127.438 -1507.44 ENERGY: 1417 516.5662 4872.9793 12774.2945 40.4585 -232829.7562 9446.1011 48.0123 0.0000 0.0000 -205131.3443 0.0000 -205131.3443 -205131.3443 0.0000 10843.8718 -1210.3991 942428.8637 10843.8718 -1210.3991 PRESSURE: 1418 11101.6 38.61 41.5449 43.4986 11432.1 139.317 13.8121 122.035 10007.9 GPRESSURE: 1418 -1001.24 -16.9662 -25.6846 -26.9747 -1116.33 151.955 -15.3263 141.927 -1506.69 ENERGY: 1418 587.5029 4898.1679 12773.9441 40.7041 -232897.0736 9508.1089 47.9822 0.0000 0.0000 -205040.6634 0.0000 -205040.6634 -205040.6634 0.0000 10847.1937 -1208.0879 942428.8637 10847.1937 -1208.0879 LINE MINIMIZER BRACKET: DX 0.00147768 0.00147768 DU -37.6212 90.6809 DUDX -68143.6 17555.2 105753 PRESSURE: 1419 11082.1 39.1687 33.3784 43.9747 11439.4 126.529 4.94339 108.543 10007.5 GPRESSURE: 1419 -1017.63 -19.6405 -37.0733 -29.8544 -1107.28 138.211 -24.16 124.487 -1507.69 ENERGY: 1419 510.0508 4870.7025 12774.4616 40.4501 -232813.1437 9435.4970 48.0234 0.0000 0.0000 -205133.9583 0.0000 -205133.9583 -205133.9583 0.0000 10842.9957 -1210.8650 942428.8637 10842.9957 -1210.8650 LINE MINIMIZER BRACKET: DX 0.00117615 0.000301537 DU -40.2352 2.61402 DUDX -68143.6 -140.174 17555.2 PRESSURE: 1420 11082.4 39.1601 33.5137 43.9672 11439.3 126.734 5.09137 108.76 10007.5 GPRESSURE: 1420 -1018.74 -20.895 -38.1472 -29.0273 -1106.98 138.632 -23.2552 122.273 -1509.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 510.5808 4870.8863 12774.4435 40.4503 -232814.8127 9436.5315 48.0222 0.0000 0.0000 -205133.8982 0.0000 -205133.8982 -205133.8982 0.0000 10843.0914 -1211.8585 942428.8637 10843.0914 -1211.8585 LINE MINIMIZER BRACKET: DX 0.00117615 3.01537e-05 DU -40.2352 0.060109 DUDX -68143.6 -140.174 1622.7 PRESSURE: 1421 11082.1 39.1661 33.3948 43.9723 11439.4 126.55 4.96093 108.565 10007.5 GPRESSURE: 1421 -1018.98 -20.9376 -38.3208 -29.0694 -1106.85 138.428 -23.3899 122.014 -1509.9 ENERGY: 1421 510.1026 4870.7204 12774.4598 40.4501 -232813.3165 9435.5959 48.0232 0.0000 0.0000 -205133.9645 0.0000 -205133.9645 -205133.9645 0.0000 10843.0014 -1211.9073 942428.8637 10843.0014 -1211.9073 LINE MINIMIZER BRACKET: DX 3.01537e-06 2.71383e-05 DU -0.0061902 0.0662992 DUDX -140.174 36.1497 1622.7 LINE MINIMIZER REDUCING GRADIENT FROM 53486.6 TO 53.4866 PRESSURE: 1422 11114.4 42.3058 23.2351 47.1843 11494.6 113.867 -4.60818 96.475 10021.3 GPRESSURE: 1422 -1001.57 -10.3042 -47.8108 -21.6269 -1068.25 123.467 -33.0417 104.604 -1505.03 ENERGY: 1422 525.4615 4875.7621 12772.9813 40.8435 -232887.5272 9477.0533 47.9734 0.0000 0.0000 -205147.4522 0.0000 -205147.4522 -205147.4522 0.0000 10876.7778 -1191.6183 942428.8637 10876.7778 -1191.6183 PRESSURE: 1423 11144.2 45.228 12.5234 50.1778 11543.8 101.287 -14.7303 84.4849 10030.2 GPRESSURE: 1423 -985.152 0.10161 -58.168 -14.2377 -1033.87 108.196 -43.2543 86.9837 -1503.56 ENERGY: 1423 645.2066 4913.2925 12772.5935 41.9385 -232937.0365 9534.1331 47.9885 0.0000 0.0000 -204981.8839 0.0000 -204981.8839 -204981.8839 0.0000 10906.0933 -1174.1935 942428.8637 10906.0933 -1174.1935 LINE MINIMIZER BRACKET: DX 0.00190765 0.00190765 DU -13.4878 165.568 DUDX -53486.6 39621.3 134293 PRESSURE: 1424 11101.1 41.0085 27.6086 45.8557 11471.9 119.242 -0.484796 101.597 10016.1 GPRESSURE: 1424 -1008.76 -14.7842 -43.6714 -24.7704 -1084.05 129.868 -28.8829 112.009 -1506.63 ENERGY: 1424 506.1805 4869.6528 12773.4757 40.5916 -232858.9956 9457.7041 47.9866 0.0000 0.0000 -205163.4042 0.0000 -205163.4042 -205163.4042 0.0000 10863.0442 -1199.8147 942428.8637 10863.0442 -1199.8147 LINE MINIMIZER BRACKET: DX 0.00109826 0.00080939 DU -29.4398 15.952 DUDX -53486.6 -76.1255 39621.3 PRESSURE: 1425 11102.5 41.1428 27.1721 45.9941 11474.3 118.704 -0.897671 101.084 10016.7 GPRESSURE: 1425 -1008.04 -14.3308 -44.0807 -24.4516 -1082.43 129.232 -29.3014 111.266 -1506.43 ENERGY: 1425 507.2622 4870.0001 12773.4175 40.6112 -232862.0087 9459.5200 47.9847 0.0000 0.0000 -205163.2130 0.0000 -205163.2130 -205163.2130 0.0000 10864.4591 -1198.9656 942428.8637 10864.4591 -1198.9656 LINE MINIMIZER BRACKET: DX 0.00109826 8.0939e-05 DU -29.4398 0.191263 DUDX -53486.6 -76.1255 3879.7 PRESSURE: 1426 11101.2 41.0201 27.5676 45.8683 11472.2 119.184 -0.522777 101.542 10016.1 GPRESSURE: 1426 -1008.69 -14.7409 -43.7101 -24.7405 -1083.88 129.801 -28.9234 111.93 -1506.61 ENERGY: 1426 506.2802 4869.6849 12773.4698 40.5935 -232859.2743 9457.8814 47.9864 0.0000 0.0000 -205163.3781 0.0000 -205163.3781 -205163.3781 0.0000 10863.1876 -1199.7280 942428.8637 10863.1876 -1199.7280 LINE MINIMIZER BRACKET: DX 0.00109826 8.0939e-06 DU -29.4398 0.0261631 DUDX -53486.6 -76.1255 319.39 PRESSURE: 1427 11101.1 41.0087 27.6084 45.8571 11472 119.234 -0.485411 101.59 10016.1 GPRESSURE: 1427 -1008.76 -14.7806 -43.6693 -24.767 -1084.03 129.86 -28.887 111.999 -1506.64 ENERGY: 1427 506.1904 4869.6560 12773.4751 40.5918 -232859.0352 9457.7156 47.9866 0.0000 0.0000 -205163.4197 0.0000 -205163.4197 -205163.4197 0.0000 10863.0550 -1199.8094 942428.8637 10863.0550 -1199.8094 LINE MINIMIZER BRACKET: DX 8.0939e-07 7.28451e-06 DU -0.0154643 0.0416274 DUDX -76.1255 -36.607 319.39 LINE MINIMIZER REDUCING GRADIENT FROM 55097 TO 55.097 PRESSURE: 1428 11168.9 38.7198 27.3854 43.6505 11476.3 115.475 -0.125455 98.5167 10067.4 GPRESSURE: 1428 -963.125 -14.6766 -46.6044 -26.1842 -1101.6 125.715 -31.6296 106.501 -1458.29 ENERGY: 1428 534.2952 4877.2974 12771.1937 41.0596 -232950.7639 9501.3976 47.9247 0.0000 0.0000 -205177.5957 0.0000 -205177.5957 -205177.5957 0.0000 10904.2227 -1174.3397 942428.8637 10904.2227 -1174.3397 PRESSURE: 1429 11234.3 35.5251 26.5575 40.5397 11474.9 112.345 -0.370515 96.072 10113.6 GPRESSURE: 1429 -918.039 -15.3609 -50.4968 -28.2461 -1123.38 121.677 -35.1382 101.164 -1413.17 ENERGY: 1429 665.7164 4917.3400 12770.0953 42.3130 -233016.1734 9560.6799 47.9265 0.0000 0.0000 -205012.1023 0.0000 -205012.1023 -205012.1023 0.0000 10940.9404 -1151.5311 942428.8637 10940.9404 -1151.5311 LINE MINIMIZER BRACKET: DX 0.00186979 0.00186979 DU -14.176 165.493 DUDX -55097 40169.8 137006 PRESSURE: 1430 11140.8 39.7921 27.5438 44.688 11475.3 116.979 -0.211624 99.7324 10046.5 GPRESSURE: 1430 -982.159 -14.6239 -45.2507 -25.51 -1093.65 127.451 -30.3911 108.779 -1478.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 509.8742 4870.1393 12772.0100 40.7665 -232915.3251 9481.2641 47.9430 0.0000 0.0000 -205193.3280 0.0000 -205193.3280 -205193.3280 0.0000 10887.5092 -1184.6582 942428.8637 10887.5092 -1184.6582 LINE MINIMIZER BRACKET: DX 0.00108333 0.00078646 DU -29.9083 15.7323 DUDX -55097 -97.7707 40169.8 PRESSURE: 1431 11143.6 39.6943 27.5299 44.5938 11475.4 116.82 -0.201982 99.6025 10048.6 GPRESSURE: 1431 -980.241 -14.6213 -45.3805 -25.568 -1094.4 127.273 -30.5128 108.545 -1476.15 ENERGY: 1431 511.4931 4870.5967 12771.9189 40.7895 -232919.0150 9483.1617 47.9407 0.0000 0.0000 -205193.1142 0.0000 -205193.1142 -205193.1142 0.0000 10889.2236 -1183.5969 942428.8637 10889.2236 -1183.5969 LINE MINIMIZER BRACKET: DX 0.00108333 7.8646e-05 DU -29.9083 0.213795 DUDX -55097 -97.7707 3914.78 PRESSURE: 1432 11141 39.7819 27.5436 44.6778 11475.3 116.96 -0.209834 99.7154 10046.7 GPRESSURE: 1432 -981.969 -14.6236 -45.2625 -25.5155 -1093.72 127.429 -30.4009 108.752 -1477.97 ENERGY: 1432 510.0278 4870.1824 12772.0008 40.7688 -232915.7028 9481.4498 47.9428 0.0000 0.0000 -205193.3304 0.0000 -205193.3304 -205193.3304 0.0000 10887.6782 -1184.5546 942428.8637 10887.6782 -1184.5546 LINE MINIMIZER BRACKET: DX 7.8646e-06 7.07814e-05 DU -0.00234538 0.216141 DUDX -97.7707 303.22 3914.78 PRESSURE: 1433 11141 39.7874 27.5428 44.6839 11475.3 116.966 -0.210678 99.7211 10046.7 GPRESSURE: 1433 -982.014 -14.62 -45.2599 -25.5118 -1093.7 127.437 -30.3976 108.76 -1478.02 ENERGY: 1433 509.9889 4870.1715 12772.0031 40.7682 -232915.5940 9481.4026 47.9428 0.0000 0.0000 -205193.3168 0.0000 -205193.3168 -205193.3168 0.0000 10887.6384 -1184.5778 942428.8637 10887.6384 -1184.5778 LINE MINIMIZER BRACKET: DX 1.9825e-06 7.07814e-05 DU -0.0135428 0.216141 DUDX 201.998 303.22 3914.78 PRESSURE: 1434 11141 39.782 27.5436 44.6779 11475.3 116.96 -0.209826 99.7154 10046.7 GPRESSURE: 1434 -981.97 -14.6235 -45.2625 -25.5154 -1093.72 127.429 -30.4009 108.752 -1477.97 ENERGY: 1434 510.0278 4870.1824 12772.0008 40.7688 -232915.7030 9481.4498 47.9428 0.0000 0.0000 -205193.3306 0.0000 -205193.3306 -205193.3306 0.0000 10887.6778 -1184.5550 942428.8637 10887.6778 -1184.5550 LINE MINIMIZER REDUCING GRADIENT FROM 56462 TO 56.462 PRESSURE: 1435 11138.7 33.3107 16.5921 38.311 11517.6 119.779 -10.5623 103.344 10056.3 GPRESSURE: 1435 -991.331 -22.0679 -57.3726 -30.0379 -1057.13 135.714 -45.8321 117.772 -1471.85 ENERGY: 1435 522.9253 4874.6425 12770.6005 40.6424 -233000.5098 9525.0514 47.8793 0.0000 0.0000 -205218.7683 0.0000 -205218.7683 -205218.7683 0.0000 10904.2089 -1173.4388 942428.8637 10904.2089 -1173.4388 PRESSURE: 1436 11134.7 26.5158 5.23242 31.6207 11555.5 124.047 -21.3231 108.425 10062.5 GPRESSURE: 1436 -999.893 -30.1355 -69.9989 -34.9882 -1022.57 145.2 -61.4225 128.038 -1467.08 ENERGY: 1436 619.9473 4906.9737 12770.3213 41.0952 -233056.8065 9585.6747 47.8681 0.0000 0.0000 -205084.9262 0.0000 -205084.9262 -205084.9262 0.0000 10917.5462 -1163.1805 942428.8637 10917.5462 -1163.1805 LINE MINIMIZER BRACKET: DX 0.00184304 0.00184304 DU -25.4377 133.842 DUDX -56462 29123.4 116481 PRESSURE: 1437 11139.7 35.5486 20.3542 40.5141 11503.8 118.661 -7.00293 101.953 10053.5 GPRESSURE: 1437 -988.195 -19.468 -53.1964 -28.4474 -1069.29 132.77 -40.5801 114.566 -1473.74 ENERGY: 1437 509.1341 4870.0003 12770.9499 40.6202 -232974.9082 9508.4646 47.8950 0.0000 0.0000 -205227.8441 0.0000 -205227.8441 -205227.8441 0.0000 10898.9910 -1177.0759 942428.8637 10898.9910 -1177.0759 LINE MINIMIZER BRACKET: DX 0.00121782 0.000625219 DU -34.5135 9.07581 DUDX -56462 -111.818 29123.4 PRESSURE: 1438 11139.6 35.322 19.9796 40.2905 11505.2 118.764 -7.35762 102.083 10053.8 GPRESSURE: 1438 -988.505 -19.7283 -53.609 -28.6117 -1068.06 133.059 -41.1072 114.878 -1473.55 ENERGY: 1438 510.0777 4870.3199 12770.9092 40.6194 -232977.5897 9510.0464 47.8932 0.0000 0.0000 -205227.7240 0.0000 -205227.7240 -205227.7240 0.0000 10899.5358 -1176.7019 942428.8637 10899.5358 -1176.7019 LINE MINIMIZER BRACKET: DX 0.00121782 6.25219e-05 DU -34.5135 0.120137 DUDX -56462 -111.818 2800.75 PRESSURE: 1439 11139.7 35.5171 20.3153 40.4833 11503.9 118.67 -7.0415 101.964 10053.5 GPRESSURE: 1439 -988.232 -19.5027 -53.2396 -28.4721 -1069.16 132.798 -40.6364 114.598 -1473.72 ENERGY: 1439 509.2241 4870.0308 12770.9458 40.6201 -232975.1976 9508.6229 47.8948 0.0000 0.0000 -205227.8591 0.0000 -205227.8591 -205227.8591 0.0000 10899.0446 -1177.0397 942428.8637 10899.0446 -1177.0397 LINE MINIMIZER BRACKET: DX 6.25219e-06 5.62697e-05 DU -0.0150213 0.135159 DUDX -111.818 179.546 2800.75 PRESSURE: 1440 11139.7 35.5197 20.3225 40.4859 11503.9 118.671 -7.03368 101.965 10053.5 GPRESSURE: 1440 -991.016 -18.6064 -53.1951 -27.3404 -1070.56 131.804 -40.4654 115.409 -1474.36 TIMING: 1440 CPU: 6.02655, 0.00389103/step Wall: 6.02655, 0.00389102/step, 0.00060527 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 509.2150 4870.0278 12770.9462 40.6201 -232975.1557 9508.6062 47.8948 0.0000 0.0000 -205227.8456 0.0000 -205227.8456 -205227.8456 0.0000 10899.0400 -1178.6470 942428.8637 10899.0400 -1178.6470 LINE MINIMIZER BRACKET: DX 6.25219e-07 5.62697e-05 DU -0.013554 0.135159 DUDX 150.222 179.546 2800.75 PRESSURE: 1441 11139.7 35.5176 20.3157 40.4837 11503.9 118.67 -7.04138 101.964 10053.5 GPRESSURE: 1441 -991.021 -18.6085 -53.2024 -27.3419 -1070.55 131.806 -40.4735 115.412 -1474.36 ENERGY: 1441 509.2241 4870.0308 12770.9458 40.6201 -232975.1918 9508.6227 47.8948 0.0000 0.0000 -205227.8536 0.0000 -205227.8536 -205227.8536 0.0000 10899.0443 -1178.6444 942428.8637 10899.0443 -1178.6444 LINE MINIMIZER REDUCING GRADIENT FROM 61038.2 TO 61.0382 PRESSURE: 1442 11151.3 42.6177 27.5038 47.7465 11479.3 127.908 0.792959 112.101 10035.9 GPRESSURE: 1442 -973.525 -12.509 -45.1257 -18.6373 -1086.99 142.59 -34.9442 124.926 -1495.21 ENERGY: 1442 520.9458 4873.0695 12769.9462 41.0035 -233066.7689 9557.9017 47.8292 0.0000 0.0000 -205256.0729 0.0000 -205256.0729 -205256.0729 0.0000 10888.8421 -1185.2446 942428.8637 10888.8421 -1185.2446 PRESSURE: 1443 11162 49.1416 34.7433 54.4343 11450.2 138.377 8.67922 123.468 10015.8 GPRESSURE: 1443 -954.69 -6.85445 -37.3916 -10.1591 -1105.7 154.167 -29.3175 135.274 -1516.25 ENERGY: 1443 613.1365 4904.4280 12770.0311 41.9268 -233127.3935 9625.5028 47.8185 0.0000 0.0000 -205124.5498 0.0000 -205124.5498 -205124.5498 0.0000 10875.9938 -1192.2147 942428.8637 10875.9938 -1192.2147 LINE MINIMIZER BRACKET: DX 0.00175428 0.00175428 DU -28.2193 131.523 DUDX -61038.2 29146.4 121256 PRESSURE: 1444 11147.7 40.3929 25.1781 45.4685 11487.8 124.804 -1.74019 108.706 10041.9 GPRESSURE: 1444 -979.244 -14.4246 -47.6861 -21.4133 -1081.39 139.035 -36.7449 121.776 -1488.43 ENERGY: 1444 508.3813 4868.9981 12770.1506 40.8212 -233040.5654 9540.1558 47.8444 0.0000 0.0000 -205264.2139 0.0000 -205264.2139 -205264.2139 0.0000 10892.4702 -1183.0206 942428.8637 10892.4702 -1183.0206 LINE MINIMIZER BRACKET: DX 0.00118908 0.000565202 DU -36.3603 8.141 DUDX -61038.2 -132.179 29146.4 PRESSURE: 1445 11148 40.6144 25.405 45.6963 11487 125.102 -1.49271 109.034 10041.3 GPRESSURE: 1445 -978.685 -14.2366 -47.4341 -21.1348 -1081.95 139.377 -36.5724 122.081 -1489.11 ENERGY: 1445 509.2617 4869.2726 12770.1252 40.8369 -233043.3409 9541.8426 47.8426 0.0000 0.0000 -205264.1593 0.0000 -205264.1593 -205264.1593 0.0000 10892.1157 -1183.2459 942428.8637 10892.1157 -1183.2459 LINE MINIMIZER BRACKET: DX 0.00118908 5.65202e-05 DU -36.3603 0.054634 DUDX -61038.2 -132.179 2784.33 PRESSURE: 1446 11147.7 40.4121 25.2003 45.4884 11487.7 124.831 -1.71576 108.736 10041.9 GPRESSURE: 1446 -979.195 -14.4098 -47.6619 -21.3872 -1081.45 139.067 -36.7283 121.804 -1488.5 ENERGY: 1446 508.4656 4869.0242 12770.1480 40.8227 -233040.8903 9540.3211 47.8442 0.0000 0.0000 -205264.2644 0.0000 -205264.2644 -205264.2644 0.0000 10892.4298 -1183.0489 942428.8637 10892.4298 -1183.0489 LINE MINIMIZER BRACKET: DX 5.65202e-06 5.08682e-05 DU -0.0505349 0.105169 DUDX -132.179 159.223 2784.33 PRESSURE: 1447 11147.7 40.4133 25.1993 45.4886 11487.7 124.827 -1.71729 108.732 10041.9 GPRESSURE: 1447 -979.194 -14.4086 -47.6623 -21.3871 -1081.45 139.062 -36.73 121.799 -1488.49 ENERGY: 1447 508.4571 4869.0216 12770.1483 40.8226 -233040.8420 9540.3060 47.8442 0.0000 0.0000 -205264.2421 0.0000 -205264.2421 -205264.2421 0.0000 10892.4369 -1183.0430 942428.8637 10892.4369 -1183.0430 LINE MINIMIZER BRACKET: DX 5.65202e-07 5.08682e-05 DU -0.0223239 0.105169 DUDX 130.208 159.223 2784.33 PRESSURE: 1448 11147.7 40.4122 25.2002 45.4884 11487.7 124.831 -1.71578 108.736 10041.9 GPRESSURE: 1448 -979.195 -14.4098 -47.662 -21.3872 -1081.45 139.067 -36.7283 121.804 -1488.5 ENERGY: 1448 508.4656 4869.0242 12770.1480 40.8227 -233040.8902 9540.3211 47.8442 0.0000 0.0000 -205264.2643 0.0000 -205264.2643 -205264.2643 0.0000 10892.4296 -1183.0491 942428.8637 10892.4296 -1183.0491 LINE MINIMIZER REDUCING GRADIENT FROM 56146.4 TO 56.1464 PRESSURE: 1449 11165.4 34.2026 12.2854 39.4593 11508.7 102.107 -13.9724 87.0078 10047.9 GPRESSURE: 1449 -950.379 -24.7443 -61.9026 -29.5866 -1055.6 114.294 -49.1708 95.7843 -1480.75 ENERGY: 1449 541.3344 4874.8840 12767.8723 41.3657 -233115.3487 9584.4645 47.7583 0.0000 0.0000 -205257.6695 0.0000 -205257.6695 -205257.6695 0.0000 10907.3467 -1162.2442 942428.8637 10907.3467 -1162.2442 LINE MINIMIZER BRACKET: DX 0 0.00192152 DU 0 6.59475 DUDX -56146.4 -56146.4 63267.6 PRESSURE: 1450 11156.6 37.6394 19.1419 42.8016 11498.9 113.954 -7.46363 98.3294 10045.4 GPRESSURE: 1450 -965.322 -19.1025 -54.2959 -25.1082 -1068.35 127.281 -42.5676 109.423 -1484.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 506.2923 4867.2313 12768.9351 40.9841 -233079.8971 9558.9498 47.7929 0.0000 0.0000 -205289.7117 0.0000 -205289.7117 -205289.7117 0.0000 10900.2832 -1172.7054 942428.8637 10900.2832 -1172.7054 LINE MINIMIZER BRACKET: DX 0.000905416 0.00101611 DU -25.4474 32.0421 DUDX -56146.4 -57.9606 63267.6 PRESSURE: 1451 11157.5 37.3118 18.4568 42.4828 11500 112.753 -8.11313 97.1803 10045.7 GPRESSURE: 1451 -963.803 -19.6488 -55.052 -25.5406 -1066.99 125.972 -43.2255 108.046 -1484.02 ENERGY: 1451 508.0125 4867.5370 12768.8146 41.0127 -233083.8123 9561.2855 47.7884 0.0000 0.0000 -205289.3616 0.0000 -205289.3616 -205289.3616 0.0000 10901.0726 -1171.6059 942428.8637 10901.0726 -1171.6059 LINE MINIMIZER BRACKET: DX 0.000905416 0.000101611 DU -25.4474 0.350086 DUDX -56146.4 -57.9606 6255.64 PRESSURE: 1452 11156.7 37.602 19.0782 42.7652 11499 113.835 -7.5234 98.2145 10045.4 GPRESSURE: 1452 -965.169 -19.1614 -54.368 -25.1569 -1068.21 127.153 -42.6272 109.285 -1484.4 ENERGY: 1452 506.4464 4867.2572 12768.9229 40.9868 -233080.2809 9559.1788 47.7925 0.0000 0.0000 -205289.6962 0.0000 -205289.6962 -205289.6962 0.0000 10900.3640 -1172.5944 942428.8637 10900.3640 -1172.5944 LINE MINIMIZER BRACKET: DX 0.000905416 1.01611e-05 DU -25.4474 0.015476 DUDX -56146.4 -57.9606 573.205 PRESSURE: 1453 11156.6 37.6334 19.1352 42.7955 11498.9 113.943 -7.47 98.3188 10045.4 GPRESSURE: 1453 -965.308 -19.1104 -54.3023 -25.1149 -1068.34 127.269 -42.5714 109.41 -1484.44 ENERGY: 1453 506.3075 4867.2338 12768.9339 40.9843 -233079.9547 9558.9749 47.7929 0.0000 0.0000 -205289.7274 0.0000 -205289.7274 -205289.7274 0.0000 10900.2917 -1172.6944 942428.8637 10900.2917 -1172.6944 LINE MINIMIZER BRACKET: DX 1.01611e-06 9.14496e-06 DU -0.0157167 0.0311927 DUDX -57.9606 4.81932 573.205 LINE MINIMIZER REDUCING GRADIENT FROM 50339.7 TO 50.3397 PRESSURE: 1454 11160.3 39.9339 21.2904 45.2651 11499.4 122.314 -4.72981 107.712 10051 GPRESSURE: 1454 -965.279 -19.4946 -49.623 -25.2033 -1071.19 137.981 -40.2277 119.744 -1481.82 ENERGY: 1454 526.7769 4871.1920 12767.6530 40.7754 -233171.1098 9600.4357 47.6908 0.0000 0.0000 -205316.5860 0.0000 -205316.5860 -205316.5860 0.0000 10903.5509 -1172.7639 942428.8637 10903.5509 -1172.7639 PRESSURE: 1455 11162.5 41.8472 22.8184 47.348 11495.8 131.706 -2.61586 118.13 10052.5 GPRESSURE: 1455 -964.329 -20.2346 -45.8491 -25.3392 -1075.7 149.148 -38.4643 130.767 -1480.87 ENERGY: 1455 626.8699 4906.1866 12767.6719 41.5658 -233229.8559 9659.6893 47.6539 0.0000 0.0000 -205180.2187 0.0000 -205180.2187 -205180.2187 0.0000 10903.5923 -1173.6339 942428.8637 10903.5923 -1173.6339 LINE MINIMIZER BRACKET: DX 0.00213883 0.00213883 DU -26.8586 136.367 DUDX -50339.7 25394.4 102511 PRESSURE: 1456 11159.3 39.2065 20.6402 44.4808 11499.7 119.407 -5.57569 104.465 10049.6 GPRESSURE: 1456 -965.337 -19.334 -51.0819 -25.1624 -1070.03 134.345 -40.9582 116.229 -1482.48 ENERGY: 1456 511.0695 4866.4138 12767.9365 40.7338 -233144.2442 9584.7017 47.7177 0.0000 0.0000 -205325.6712 0.0000 -205325.6712 -205325.6712 0.0000 10902.8490 -1172.6156 942428.8637 10902.8490 -1172.6156 LINE MINIMIZER BRACKET: DX 0.00142326 0.000715564 DU -35.9438 9.08523 DUDX -50339.7 -110.203 25394.4 PRESSURE: 1457 11159.4 39.2771 20.7102 44.5562 11499.7 119.692 -5.48537 104.784 10049.8 GPRESSURE: 1457 -965.331 -19.3548 -50.9292 -25.1714 -1070.14 134.704 -40.879 116.579 -1482.4 ENERGY: 1457 512.2391 4866.7349 12767.9016 40.7329 -233147.0434 9586.1919 47.7147 0.0000 0.0000 -205325.5282 0.0000 -205325.5282 -205325.5282 0.0000 10902.9393 -1172.6215 942428.8637 10902.9393 -1172.6215 LINE MINIMIZER BRACKET: DX 0.00142326 7.15564e-05 DU -35.9438 0.143024 DUDX -50339.7 -110.203 2431.01 PRESSURE: 1458 11159.3 39.2093 20.6462 44.4845 11499.7 119.434 -5.56713 104.494 10049.6 GPRESSURE: 1458 -965.339 -19.3419 -51.067 -25.1661 -1070.04 134.378 -40.9501 116.263 -1482.47 ENERGY: 1458 511.1825 4866.4444 12767.9329 40.7337 -233144.5392 9584.8530 47.7174 0.0000 0.0000 -205325.6754 0.0000 -205325.6754 -205325.6754 0.0000 10902.8568 -1172.6177 942428.8637 10902.8568 -1172.6177 LINE MINIMIZER BRACKET: DX 7.15564e-06 6.44008e-05 DU -0.00414809 0.147172 DUDX -110.203 144.03 2431.01 PRESSURE: 1459 11159.3 39.2066 20.647 44.4814 11499.7 119.43 -5.56672 104.49 10049.6 GPRESSURE: 1459 -965.336 -19.3434 -51.0676 -25.1688 -1070.05 134.372 -40.9474 116.258 -1482.47 ENERGY: 1459 511.1711 4866.4413 12767.9333 40.7337 -233144.5161 9584.8335 47.7174 0.0000 0.0000 -205325.6858 0.0000 -205325.6858 -205325.6858 0.0000 10902.8544 -1172.6190 942428.8637 10902.8544 -1172.6190 LINE MINIMIZER BRACKET: DX 6.44008e-06 7.15564e-07 DU -0.0145972 0.0104491 DUDX -110.203 118.367 144.03 PRESSURE: 1460 11159.3 39.2065 20.6415 44.4817 11499.7 119.429 -5.57329 104.489 10049.6 GPRESSURE: 1460 -964.148 -21.1698 -50.226 -26.2791 -1069.46 135.857 -39.8943 116.244 -1482.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 511.1609 4866.4386 12767.9336 40.7337 -233144.4692 9584.8239 47.7175 0.0000 0.0000 -205325.6611 0.0000 -205325.6611 -205325.6611 0.0000 10902.8575 -1172.0887 942428.8637 10902.8575 -1172.0887 LINE MINIMIZER BRACKET: DX 6.44008e-07 7.15564e-07 DU -0.0247102 0.0104491 DUDX 95.6025 118.367 144.03 PRESSURE: 1461 11159.3 39.2075 20.6474 44.4823 11499.7 119.43 -5.56696 104.49 10049.6 GPRESSURE: 1461 -964.147 -21.1701 -50.219 -26.2794 -1069.47 135.857 -39.8863 116.244 -1482.66 ENERGY: 1461 511.1711 4866.4413 12767.9333 40.7337 -233144.5073 9584.8333 47.7174 0.0000 0.0000 -205325.6771 0.0000 -205325.6771 -205325.6771 0.0000 10902.8540 -1172.0926 942428.8637 10902.8540 -1172.0926 LINE MINIMIZER REDUCING GRADIENT FROM 60722.8 TO 60.7228 PRESSURE: 1462 11196.4 48.859 19.6384 54.3641 11539 117.658 -5.97038 103.69 10069.7 GPRESSURE: 1462 -934.619 -14.0114 -46.6243 -14.4815 -1038.1 129.543 -44.291 115.992 -1467.85 ENERGY: 1462 523.4485 4868.3451 12766.6829 40.9213 -233216.8969 9620.8185 47.6481 0.0000 0.0000 -205349.0324 0.0000 -205349.0324 -205349.0324 0.0000 10935.0438 -1146.8568 942428.8637 10935.0438 -1146.8568 PRESSURE: 1463 11232 57.6046 18.6396 63.3401 11573.1 115.951 -6.36206 102.958 10086.1 GPRESSURE: 1463 -904.165 -7.74167 -43.2126 -3.3306 -1009.22 123.137 -48.6534 115.751 -1454.53 ENERGY: 1463 621.2148 4900.2407 12766.6060 41.7231 -233256.9974 9674.5082 47.6401 0.0000 0.0000 -205205.0644 0.0000 -205205.0644 -205205.0644 0.0000 10963.7515 -1122.6378 942428.8637 10963.7515 -1122.6378 LINE MINIMIZER BRACKET: DX 0.00174723 0.00174723 DU -23.3552 143.968 DUDX -60722.8 34281.5 130832 PRESSURE: 1464 11183.3 45.4892 19.9897 50.9108 11525.5 118.292 -5.83659 103.976 10063 GPRESSURE: 1464 -945.281 -16.494 -47.9022 -18.6499 -1049.06 131.815 -42.7324 116.101 -1472.93 ENERGY: 1464 509.1856 4864.1976 12766.9977 40.7840 -233194.5042 9605.9622 47.6660 0.0000 0.0000 -205359.7112 0.0000 -205359.7112 -205359.7112 0.0000 10923.9201 -1155.7573 942428.8637 10923.9201 -1155.7573 LINE MINIMIZER BRACKET: DX 0.00111869 0.000628536 DU -34.0341 10.6788 DUDX -60722.8 -85.5663 34281.5 PRESSURE: 1465 11184.6 45.84 19.9552 51.2706 11526.9 118.228 -5.84991 103.947 10063.7 GPRESSURE: 1465 -944.204 -16.2321 -47.7722 -18.2202 -1047.95 131.587 -42.8884 116.092 -1472.41 ENERGY: 1465 510.1139 4864.4371 12766.9594 40.7941 -233196.9002 9607.3534 47.6638 0.0000 0.0000 -205359.5785 0.0000 -205359.5785 -205359.5785 0.0000 10925.0608 -1154.8533 942428.8637 10925.0608 -1154.8533 LINE MINIMIZER BRACKET: DX 0.00111869 6.28536e-05 DU -34.0341 0.132743 DUDX -60722.8 -85.5663 3339.66 PRESSURE: 1466 11183.4 45.525 19.9848 50.9481 11525.6 118.283 -5.83874 103.97 10063.1 GPRESSURE: 1466 -945.177 -16.466 -47.8915 -18.6076 -1048.96 131.791 -42.7482 116.096 -1472.88 ENERGY: 1466 509.2734 4864.2198 12766.9938 40.7849 -233194.7908 9606.0983 47.6658 0.0000 0.0000 -205359.7548 0.0000 -205359.7548 -205359.7548 0.0000 10924.0299 -1155.6714 942428.8637 10924.0299 -1155.6714 LINE MINIMIZER BRACKET: DX 6.28536e-06 5.65682e-05 DU -0.043549 0.176292 DUDX -85.5663 256.822 3339.66 PRESSURE: 1467 11183.4 45.5238 19.9873 50.9468 11525.6 118.286 -5.83767 103.974 10063 GPRESSURE: 1467 -945.175 -16.4653 -47.8898 -18.6089 -1048.96 131.796 -42.7469 116.1 -1472.89 ENERGY: 1467 509.2646 4864.2176 12766.9942 40.7848 -233194.7084 9606.0849 47.6658 0.0000 0.0000 -205359.6964 0.0000 -205359.6964 -205359.6964 0.0000 10924.0260 -1155.6726 942428.8637 10924.0260 -1155.6726 LINE MINIMIZER BRACKET: DX 6.28536e-07 5.65682e-05 DU -0.0583257 0.176292 DUDX 222.623 256.822 3339.66 PRESSURE: 1468 11183.4 45.525 19.9849 50.9482 11525.6 118.283 -5.83871 103.97 10063 GPRESSURE: 1468 -945.177 -16.466 -47.8914 -18.6076 -1048.96 131.791 -42.7482 116.096 -1472.88 ENERGY: 1468 509.2734 4864.2198 12766.9938 40.7849 -233194.7913 9606.0983 47.6658 0.0000 0.0000 -205359.7552 0.0000 -205359.7552 -205359.7552 0.0000 10924.0297 -1155.6716 942428.8637 10924.0297 -1155.6716 LINE MINIMIZER REDUCING GRADIENT FROM 53928.1 TO 53.9281 PRESSURE: 1469 11194.7 45.2616 11.8765 50.9266 11497.2 120.994 -13.2308 107.618 10073.9 GPRESSURE: 1469 -948.174 -22.711 -57.4199 -18.771 -1096.45 130.351 -53.1917 121.04 -1466.32 ENERGY: 1469 534.4816 4875.9788 12765.3573 40.9515 -233276.6521 9642.1842 47.6294 0.0000 0.0000 -205370.0692 0.0000 -205370.0692 -205370.0692 0.0000 10921.9515 -1170.3129 942428.8637 10921.9515 -1170.3129 PRESSURE: 1470 11202.4 43.2251 3.18668 49.1319 11462.4 124.981 -21.2031 112.541 10081.2 GPRESSURE: 1470 -952.381 -30.7649 -67.6786 -20.5604 -1147.52 129.646 -64.1164 126.896 -1460.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 668.7941 4919.1650 12764.7566 41.6880 -233325.8972 9696.7130 47.6527 0.0000 0.0000 -205187.1277 0.0000 -205187.1277 -205187.1277 0.0000 10915.3226 -1186.8613 942428.8637 10915.3226 -1186.8613 LINE MINIMIZER BRACKET: DX 0.00196589 0.00196589 DU -10.314 182.941 DUDX -53928.1 43645.3 142688 PRESSURE: 1471 11190.1 45.5923 15.5799 51.1488 11510.7 119.62 -9.84734 105.826 10069.6 GPRESSURE: 1471 -946.632 -19.7104 -53.0573 -18.4982 -1074.76 130.879 -48.4684 118.726 -1469.08 ENERGY: 1471 509.7362 4866.8575 12765.9604 40.8037 -233244.1243 9623.9454 47.6383 0.0000 0.0000 -205389.1828 0.0000 -205389.1828 -205389.1828 0.0000 10923.4862 -1163.4902 942428.8637 10923.4862 -1163.4902 LINE MINIMIZER BRACKET: DX 0.00108842 0.00087747 DU -29.4276 19.1136 DUDX -53928.1 -97.3405 43645.3 PRESSURE: 1472 11190.6 45.5726 15.2148 51.1405 11509.5 119.743 -10.1799 105.991 10070 GPRESSURE: 1472 -946.769 -19.9983 -53.4871 -18.5122 -1076.89 130.816 -48.9341 118.95 -1468.79 ENERGY: 1472 511.2319 4867.4879 12765.8908 40.8132 -233247.6518 9625.6121 47.6369 0.0000 0.0000 -205388.9789 0.0000 -205388.9789 -205388.9789 0.0000 10923.3775 -1164.1509 942428.8637 10923.3775 -1164.1509 LINE MINIMIZER BRACKET: DX 0.00108842 8.7747e-05 DU -29.4276 0.203926 DUDX -53928.1 -97.3405 4261.67 PRESSURE: 1473 11190.2 45.5929 15.5362 51.1512 11510.6 119.63 -9.88699 105.841 10069.6 GPRESSURE: 1473 -946.638 -19.7354 -53.1073 -18.4951 -1074.96 130.872 -48.5197 118.749 -1469.04 ENERGY: 1473 509.8760 4866.9177 12765.9533 40.8046 -233244.4273 9624.1193 47.6382 0.0000 0.0000 -205389.1183 0.0000 -205389.1183 -205389.1183 0.0000 10923.4855 -1163.5474 942428.8637 10923.4855 -1163.5474 LINE MINIMIZER BRACKET: DX 0.00108842 8.7747e-06 DU -29.4276 0.0645503 DUDX -53928.1 -97.3405 338.61 PRESSURE: 1474 11190.1 45.592 15.5745 51.1495 11510.7 119.627 -9.85225 105.833 10069.6 GPRESSURE: 1474 -946.638 -19.7126 -53.063 -18.4985 -1074.78 130.886 -48.4725 118.735 -1469.07 ENERGY: 1474 509.7501 4866.8635 12765.9597 40.8038 -233244.1634 9623.9650 47.6383 0.0000 0.0000 -205389.1831 0.0000 -205389.1831 -205389.1831 0.0000 10923.4857 -1163.4962 942428.8637 10923.4857 -1163.4962 LINE MINIMIZER BRACKET: DX 8.7747e-07 7.89723e-06 DU -0.000304355 0.0648547 DUDX -97.3405 -53.7799 338.61 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 61029.7 TO 61.0297 PRESSURE: 1475 11210.8 36.6549 29.321 42.1894 11586.6 117.132 3.91866 103.28 10079.9 GPRESSURE: 1475 -922.271 -21.3317 -38.32 -25.293 -991.157 131.68 -28.7987 113.365 -1463.87 ENERGY: 1475 632.3518 4870.2639 12765.6233 40.1526 -233248.7038 9611.7220 47.6712 0.0000 0.0000 -205280.9190 0.0000 -205280.9190 -205280.9190 0.0000 10959.1294 -1125.7665 942428.8637 10959.1294 -1125.7665 LINE MINIMIZER BRACKET: DX 0 0.00197086 DU 0 108.264 DUDX -61029.7 -61029.7 170780 PRESSURE: 1476 11197.5 43.9342 19.2811 49.4853 11533.5 118.728 -6.13964 104.919 10073.7 GPRESSURE: 1476 -937.991 -19.504 -49.1035 -19.6429 -1049.64 130.937 -43.2267 117.157 -1466.08 ENERGY: 1476 505.2683 4860.9673 12765.7649 40.5595 -233245.5000 9620.3120 47.6364 0.0000 0.0000 -205404.9917 0.0000 -205404.9917 -205404.9917 0.0000 10934.9017 -1151.2396 942428.8637 10934.9017 -1151.2396 LINE MINIMIZER BRACKET: DX 0.00051862 0.00145224 DU -15.8085 124.073 DUDX -61029.7 10.3693 170780 LINE MINIMIZER REDUCING GRADIENT FROM 31754.2 TO 31.7542 PRESSURE: 1477 11097.2 35.8702 33.7149 41.4145 11455.2 103.934 8.82687 90.0726 10045.7 GPRESSURE: 1477 -1055.71 -10.2459 -40.4254 -22.9348 -1134.5 120.222 -18.8486 97.2268 -1507.61 ENERGY: 1477 707.3975 4944.1332 12765.2534 43.0703 -233331.4064 9588.9530 47.6953 0.0000 0.0000 -205234.9038 0.0000 -205234.9038 -205234.9038 0.0000 10866.0108 -1232.6073 942428.8637 10866.0108 -1232.6073 LINE MINIMIZER BRACKET: DX 0 0.00657885 DU 0 170.088 DUDX -31754.2 -31754.2 83287.1 PRESSURE: 1478 11171.3 42.1449 23.0629 47.6949 11514.8 114.022 -2.21056 100.199 10068.1 GPRESSURE: 1478 -967.625 -16.6979 -46.6097 -20.2695 -1069.02 127.591 -36.4491 111.27 -1475.14 ENERGY: 1478 514.9641 4862.5139 12765.0052 40.6258 -233272.4411 9607.9938 47.6413 0.0000 0.0000 -205433.6971 0.0000 -205433.6971 -205433.6971 0.0000 10918.0832 -1170.5960 942428.8637 10918.0832 -1170.5960 LINE MINIMIZER BRACKET: DX 0.00181317 0.00476568 DU -28.7055 198.793 DUDX -31754.2 -26.9874 83287.1 LINE MINIMIZER REDUCING GRADIENT FROM 79314.9 TO 79.3149 PRESSURE: 1479 11215.6 31.5597 6.0073 37.151 11516.8 112.911 -18.5659 99.2236 10032.4 GPRESSURE: 1479 -925.003 -25.5644 -68.9888 -25.4217 -1065.95 124.685 -59.2382 114.33 -1514.12 ENERGY: 1479 642.2827 4895.6889 12764.1608 42.5657 -233322.1872 9576.3372 47.7200 0.0000 0.0000 -205353.4318 0.0000 -205353.4318 -205353.4318 0.0000 10921.5892 -1168.3590 942428.8637 10921.5892 -1168.3590 LINE MINIMIZER BRACKET: DX 0 0.00303809 DU 0 80.2654 DUDX -79314.9 -79314.9 132090 PRESSURE: 1480 11189.6 38.8954 16.9806 44.4599 11518.7 113.087 -8.02944 99.3149 10056.7 GPRESSURE: 1480 -948.143 -18.341 -56.4137 -21.1401 -1063.81 125.433 -46.2435 111.578 -1488.01 TIMING: 1480 CPU: 6.18395, 0.00393495/step Wall: 6.18395, 0.00393495/step, 0.000568382 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 509.0192 4860.8278 12764.2927 41.1250 -233294.4275 9592.6240 47.6526 0.0000 0.0000 -205478.8862 0.0000 -205478.8862 -205478.8862 0.0000 10921.6646 -1166.6543 942428.8637 10921.6646 -1166.6543 LINE MINIMIZER BRACKET: DX 0.00113948 0.00189861 DU -45.1891 125.454 DUDX -79314.9 65.3885 132090 LINE MINIMIZER REDUCING GRADIENT FROM 77380.5 TO 77.3805 PRESSURE: 1481 11125.1 43.1074 20.663 48.6398 11452.3 129.437 -3.83426 115.882 10055.9 GPRESSURE: 1481 -1031.01 -9.78611 -50.6899 -16.9 -1142.71 146.135 -42.8563 132.71 -1491.8 ENERGY: 1481 598.6616 4884.6923 12764.0871 40.8765 -233364.9200 9571.6447 47.6584 0.0000 0.0000 -205457.2994 0.0000 -205457.2994 -205457.2994 0.0000 10877.7746 -1221.8419 942428.8637 10877.7746 -1221.8419 LINE MINIMIZER BRACKET: DX 0 0.00230389 DU 0 21.5868 DUDX -77380.5 -77380.5 96092.4 PRESSURE: 1482 11161.9 41.47 18.5025 47.0196 11491.5 120.051 -6.27904 106.376 10056.9 GPRESSURE: 1482 -983.74 -13.8856 -53.8558 -18.6161 -1096.33 134.445 -44.7466 120.77 -1489.22 ENERGY: 1482 512.3240 4863.9566 12764.0862 40.9684 -233328.4073 9580.7618 47.6485 0.0000 0.0000 -205518.6619 0.0000 -205518.6619 -205518.6619 0.0000 10903.4501 -1189.7641 942428.8637 10903.4501 -1189.7641 LINE MINIMIZER BRACKET: DX 0.00102753 0.00127637 DU -39.7757 61.3625 DUDX -77380.5 0.486034 96092.4 LINE MINIMIZER REDUCING GRADIENT FROM 81232.8 TO 81.2328 PRESSURE: 1483 11209.2 26.6804 21.5153 32.1551 11573.1 105.589 -2.57125 92.3106 10097.7 GPRESSURE: 1483 -945.726 -26.4928 -45.1648 -40.1045 -1030.21 118.955 -28.0856 104.847 -1451.3 ENERGY: 1483 616.2381 4876.7351 12762.3788 40.4169 -233383.3046 9555.2745 47.5987 0.0000 0.0000 -205484.6626 0.0000 -205484.6626 -205484.6626 0.0000 10960.0321 -1142.4122 942428.8637 10960.0321 -1142.4122 LINE MINIMIZER BRACKET: DX 0 0.00277781 DU 0 33.9994 DUDX -81232.8 -81232.8 105430 PRESSURE: 1484 11183.3 35.4171 20.1414 40.934 11529.4 113.31 -4.33872 99.8055 10075.4 GPRESSURE: 1484 -966.087 -19.1098 -49.8332 -27.6946 -1064.94 127.362 -37.3223 113.507 -1472.01 ENERGY: 1484 513.9016 4858.7106 12763.0678 40.4572 -233356.7721 9565.4091 47.6138 0.0000 0.0000 -205567.6120 0.0000 -205567.6120 -205567.6120 0.0000 10929.3966 -1167.6786 942428.8637 10929.3966 -1167.6786 LINE MINIMIZER BRACKET: DX 0.00120704 0.00157077 DU -48.9501 82.9494 DUDX -81232.8 11.5423 105430 LINE MINIMIZER REDUCING GRADIENT FROM 80425.7 TO 80.4257 PRESSURE: 1485 11138.2 49.7562 31.8115 55.2908 11436.4 98.459 8.13344 85.3082 10042.8 GPRESSURE: 1485 -1018.17 -3.15889 -40.1615 -17.2784 -1173.97 105.049 -20.6404 94.9361 -1511.09 ENERGY: 1485 608.9763 4887.5409 12761.9107 41.7631 -233434.5925 9559.1852 47.5612 0.0000 0.0000 -205527.6552 0.0000 -205527.6552 -205527.6552 0.0000 10872.4755 -1234.4089 942428.8637 10872.4755 -1234.4089 LINE MINIMIZER BRACKET: DX 0 0.00262669 DU 0 39.9568 DUDX -80425.7 -80425.7 110724 PRESSURE: 1486 11165.5 42.1694 25.0387 47.6938 11492.5 106.808 0.895182 93.453 10063 GPRESSURE: 1486 -986.594 -11.7669 -45.604 -22.6993 -1108.36 117.898 -30.1768 105.607 -1487.14 ENERGY: 1486 512.3372 4859.5478 12762.3109 40.7610 -233393.4505 9558.9200 47.5782 0.0000 0.0000 -205611.9954 0.0000 -205611.9954 -205611.9954 0.0000 10906.9824 -1194.0327 942428.8637 10906.9824 -1194.0327 LINE MINIMIZER BRACKET: DX 0.00110445 0.00152224 DU -44.3835 84.3403 DUDX -80425.7 30.2035 110724 LINE MINIMIZER REDUCING GRADIENT FROM 69492.7 TO 69.4927 PRESSURE: 1487 11139.5 53.752 19.8691 59.2738 11528.7 118.62 -3.49799 105.568 10027.2 GPRESSURE: 1487 -999.504 2.44011 -50.7329 -8.20658 -1062.38 131.812 -42.7053 119.418 -1528.81 ENERGY: 1487 620.8885 4877.3080 12761.6967 40.5551 -233445.2918 9553.5060 47.5548 0.0000 0.0000 -205543.7828 0.0000 -205543.7828 -205543.7828 0.0000 10898.4818 -1196.8984 942428.8637 10898.4818 -1196.8984 LINE MINIMIZER BRACKET: DX 0 0.00283889 DU 0 68.2127 DUDX -69492.7 -69492.7 117457 PRESSURE: 1488 11157.1 47.0913 23.3937 52.6151 11508.7 110.974 -0.461886 97.7316 10050.9 GPRESSURE: 1488 -989.67 -5.99441 -47.3217 -16.8058 -1088.2 122.981 -34.6833 110.65 -1501.47 ENERGY: 1488 507.8012 4855.7296 12761.8422 40.5986 -233415.9012 9553.7437 47.5590 0.0000 0.0000 -205648.6268 0.0000 -205648.6268 -205648.6268 0.0000 10905.5800 -1193.1160 942428.8637 10905.5800 -1193.1160 LINE MINIMIZER BRACKET: DX 0.00105475 0.00178414 DU -36.6314 104.844 DUDX -69492.7 53.8823 117457 LINE MINIMIZER REDUCING GRADIENT FROM 61368.3 TO 61.3683 PRESSURE: 1489 11090.2 31.5022 23.1687 36.9351 11419.1 119.941 0.034549 107.018 10044.6 GPRESSURE: 1489 -1058.38 -31.9178 -50.0531 -37.581 -1182.69 135.227 -38.6275 126.249 -1516.98 ENERGY: 1489 623.4369 4891.7776 12760.0529 40.0849 -233495.4535 9554.3088 47.5193 0.0000 0.0000 -205578.2732 0.0000 -205578.2732 -205578.2732 0.0000 10851.2868 -1252.6830 942428.8637 10851.2868 -1252.6830 LINE MINIMIZER BRACKET: DX 0 0.00290607 DU 0 70.3537 DUDX -61368.3 -61368.3 109768 PRESSURE: 1490 11134.5 42.1607 23.3958 47.6521 11479.2 113.889 -0.200119 100.762 10049.8 GPRESSURE: 1490 -1012.6 -14.7493 -48.0708 -23.7042 -1119.21 127.223 -35.8918 116.087 -1505.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 508.4104 4858.1605 12760.9396 40.2495 -233447.0485 9551.1774 47.5284 0.0000 0.0000 -205680.5828 0.0000 -205680.5828 -205680.5828 0.0000 10887.8519 -1212.5085 942428.8637 10887.8519 -1212.5085 LINE MINIMIZER BRACKET: DX 0.00104198 0.00186409 DU -31.956 102.31 DUDX -61368.3 -1.26497 109768 LINE MINIMIZER REDUCING GRADIENT FROM 52282.1 TO 52.2821 PRESSURE: 1491 11202.6 30.5887 26.6489 35.9843 11542.2 99.337 3.83094 86.4883 10083.4 GPRESSURE: 1491 -950.297 -35.2668 -48.6887 -38.7151 -1061.21 107.375 -25.0918 99.3445 -1485.11 ENERGY: 1491 615.1818 4871.0876 12758.3408 40.9568 -233491.2656 9543.2853 47.4373 0.0000 0.0000 -205614.9761 0.0000 -205614.9761 -205614.9761 0.0000 10942.7351 -1165.5395 942428.8637 10942.7351 -1165.5395 LINE MINIMIZER BRACKET: DX 0 0.00330269 DU 0 65.6067 DUDX -52282.1 -52282.1 91909 PRESSURE: 1492 11160.2 38.5856 24.7769 44.0412 11504.6 108.341 1.46215 95.3155 10063.3 GPRESSURE: 1492 -988.718 -21.6212 -48.1081 -28.5771 -1095.48 119.841 -31.8318 109.806 -1496.95 ENERGY: 1492 507.8499 4853.3405 12759.7442 40.2445 -233465.9497 9545.4274 47.4866 0.0000 0.0000 -205711.8567 0.0000 -205711.8567 -205711.8567 0.0000 10909.3438 -1193.7142 942428.8637 10909.3438 -1193.7142 LINE MINIMIZER BRACKET: DX 0.00119667 0.00210602 DU -31.2739 96.8806 DUDX -52282.1 36.8844 91909 LINE MINIMIZER REDUCING GRADIENT FROM 59923.1 TO 59.9231 PRESSURE: 1493 11115.5 58.5928 33.2518 63.9432 11445.9 108.382 10.9787 95.7764 10067.2 GPRESSURE: 1493 -1053.44 6.64006 -38.1747 -3.68659 -1171 118.703 -21.2504 103.526 -1502.29 ENERGY: 1493 599.7685 4886.2575 12757.9183 41.6486 -233544.8072 9546.0694 47.3998 0.0000 0.0000 -205665.7450 0.0000 -205665.7450 -205665.7450 0.0000 10876.1883 -1242.2425 942428.8637 10876.1883 -1242.2425 LINE MINIMIZER BRACKET: DX 0 0.00285608 DU 0 46.1116 DUDX -59923.1 -59923.1 92156.4 PRESSURE: 1494 11143.6 46.9553 28.282 52.3704 11483.7 108.097 5.3785 95.2355 10065.5 GPRESSURE: 1494 -1012.9 -10.1487 -44.0161 -18.4101 -1122.8 119.294 -27.5209 107.22 -1498.43 ENERGY: 1494 507.8479 4857.5507 12758.7825 40.6074 -233500.3488 9542.5576 47.4444 0.0000 0.0000 -205745.5583 0.0000 -205745.5583 -205745.5583 0.0000 10897.5847 -1211.3751 942428.8637 10897.5847 -1211.3751 LINE MINIMIZER BRACKET: DX 0.00112495 0.00173113 DU -33.7016 79.8132 DUDX -59923.1 3.88577 92156.4 LINE MINIMIZER REDUCING GRADIENT FROM 58174.9 TO 58.1749 PRESSURE: 1495 11156.2 42.5129 21.9466 47.7188 11533.9 105.625 0.123116 93.3966 10064.7 GPRESSURE: 1495 -1002.37 -13.5621 -48.3126 -20.4089 -1075.14 117.99 -40.1129 103.336 -1499.47 ENERGY: 1495 592.2170 4876.8874 12756.9406 40.7333 -233548.5631 9540.0302 47.3562 0.0000 0.0000 -205694.3985 0.0000 -205694.3985 -205694.3985 0.0000 10918.2665 -1192.3265 942428.8637 10918.2665 -1192.3265 LINE MINIMIZER BRACKET: DX 0 0.00276886 DU 0 51.1598 DUDX -58174.9 -58174.9 95076.6 PRESSURE: 1496 11149.4 45.8078 25.9322 51.1434 11504.9 106.978 3.43795 94.357 10066.1 GPRESSURE: 1496 -1007.74 -10.9679 -45.5744 -18.6819 -1102.49 118.664 -32.2564 105.593 -1497.99 ENERGY: 1496 504.7651 4856.4219 12757.8766 40.5573 -233521.8543 9538.6945 47.3974 0.0000 0.0000 -205776.1415 0.0000 -205776.1415 -205776.1415 0.0000 10906.7825 -1202.7394 942428.8637 10906.7825 -1202.7394 LINE MINIMIZER BRACKET: DX 0.00105072 0.00171815 DU -30.5832 81.7429 DUDX -58174.9 41.3675 95076.6 LINE MINIMIZER REDUCING GRADIENT FROM 48354 TO 48.354 PRESSURE: 1497 11125.6 27.0876 25.8373 32.1802 11424.3 117.995 4.18067 106.084 10072.8 GPRESSURE: 1497 -1042.6 -36.463 -45.0762 -41.4989 -1187.02 127.624 -29.9671 117.123 -1491.62 ENERGY: 1497 601.5087 4875.0143 12756.6084 40.7480 -233584.7954 9544.3713 47.2837 0.0000 0.0000 -205719.2611 0.0000 -205719.2611 -205719.2611 0.0000 10874.2325 -1240.4136 942428.8637 10874.2325 -1240.4136 LINE MINIMIZER BRACKET: DX 0 0.00315278 DU 0 56.8804 DUDX -48354 -48354 84338.1 PRESSURE: 1498 11141.6 39.5082 26.055 44.7556 11477.4 110.488 3.86572 98.1266 10069.9 GPRESSURE: 1498 -1019.17 -19.8327 -45.1946 -26.5579 -1131.12 121.608 -31.2718 109.474 -1494.28 ENERGY: 1498 506.1617 4854.4962 12757.1866 40.4321 -233547.6554 9538.1594 47.3469 0.0000 0.0000 -205803.8725 0.0000 -205803.8725 -205803.8725 0.0000 10896.3013 -1214.8542 942428.8637 10896.3013 -1214.8542 LINE MINIMIZER BRACKET: DX 0.00114804 0.00200474 DU -27.731 84.6114 DUDX -48354 -28.9927 84338.1 LINE MINIMIZER REDUCING GRADIENT FROM 42636.9 TO 42.6369 PRESSURE: 1499 11145.8 43.4072 33.0434 48.5675 11518.8 103.551 11.7494 91.9317 10065.7 GPRESSURE: 1499 -1011.36 -9.63234 -38.0575 -17.3789 -1085.61 114.948 -14.503 100.194 -1501.02 ENERGY: 1499 611.7789 4874.9553 12755.1725 41.8330 -233587.6858 9537.6188 47.2604 0.0000 0.0000 -205719.0669 0.0000 -205719.0669 -205719.0669 0.0000 10910.0649 -1199.3303 942428.8637 10910.0649 -1199.3303 LINE MINIMIZER BRACKET: DX 0 0.00326603 DU 0 84.8056 DUDX -42636.9 -42636.9 94447.3 PRESSURE: 1500 11144.1 41.3381 28.3972 46.5581 11493.1 108.141 6.48601 96.011 10069.2 GPRESSURE: 1500 -1014.23 -14.7699 -42.7441 -24.2664 -1113.07 119.037 -26.4521 106.69 -1492.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 503.9420 4852.6885 12756.3506 40.6099 -233562.2810 9535.8844 47.3102 0.0000 0.0000 -205825.4954 0.0000 -205825.4954 -205825.4954 0.0000 10902.1389 -1206.5129 942428.8637 10902.1389 -1206.5129 LINE MINIMIZER BRACKET: DX 0.00101492 0.00225111 DU -21.623 106.429 DUDX -42636.9 11.0836 94447.3 LINE MINIMIZER REDUCING GRADIENT FROM 41053.5 TO 41.0535 PRESSURE: 1501 11098.9 46.6852 31.3024 51.8777 11403.9 107.859 10.3557 96.4899 10022.6 GPRESSURE: 1501 -1062.37 0.217708 -45.0698 -11.9843 -1204.13 123.764 -22.1366 106.425 -1543.62 ENERGY: 1501 609.8504 4893.7588 12755.5948 41.2602 -233640.2369 9542.5124 47.2352 0.0000 0.0000 -205750.0251 0.0000 -205750.0251 -205750.0251 0.0000 10841.8183 -1270.0412 942428.8637 10841.8183 -1270.0412 LINE MINIMIZER BRACKET: DX 0 0.00346539 DU 0 75.4703 DUDX -41053.5 -41053.5 84623.6 PRESSURE: 1502 11130.5 43.5932 29.4786 48.8042 11466 107.721 7.88323 95.8379 10055.2 GPRESSURE: 1502 -1028.49 -9.475 -43.3127 -19.8595 -1140.57 120.387 -24.8919 106.402 -1507.8 ENERGY: 1502 504.6711 4857.3450 12755.8651 40.6778 -233590.2007 9535.6203 47.2779 0.0000 0.0000 -205848.7435 0.0000 -205848.7435 -205848.7435 0.0000 10883.8921 -1225.6187 942428.8637 10883.8921 -1225.6187 LINE MINIMIZER BRACKET: DX 0.00113212 0.00233327 DU -23.2481 98.7185 DUDX -41053.5 -19.4433 84623.6 LINE MINIMIZER REDUCING GRADIENT FROM 39539.2 TO 39.5392 PRESSURE: 1503 11155.3 42.2204 22.7989 47.3259 11521.4 108.771 1.98739 97.5601 10091.2 GPRESSURE: 1503 -1010.5 -11.9573 -57.0755 -23.3501 -1081.69 121.477 -33.2613 105.476 -1473.68 ENERGY: 1503 595.1223 4870.1638 12754.4341 40.0878 -233629.7771 9533.0368 47.2061 0.0000 0.0000 -205789.7263 0.0000 -205789.7263 -205789.7263 0.0000 10922.6316 -1188.6219 942428.8637 10922.6316 -1188.6219 LINE MINIMIZER BRACKET: DX 0 0.00356941 DU 0 59.0173 DUDX -39539.2 -39539.2 72544.1 PRESSURE: 1504 11140.1 43.6443 27.1087 48.8179 11487.5 107.61 5.7888 95.9656 10069 GPRESSURE: 1504 -1021 -9.80375 -48.2044 -20.5531 -1117.68 120.391 -27.9263 105.69 -1494.72 ENERGY: 1504 504.6969 4853.6203 12755.1539 40.3742 -233606.7790 9532.0957 47.2431 0.0000 0.0000 -205873.5949 0.0000 -205873.5949 -205873.5949 0.0000 10898.8716 -1211.1342 942428.8637 10898.8716 -1211.1342 LINE MINIMIZER BRACKET: DX 0.00125845 0.00231095 DU -24.8514 83.8686 DUDX -39539.2 3.915 72544.1 LINE MINIMIZER REDUCING GRADIENT FROM 44196 TO 44.196 PRESSURE: 1505 11133.2 29.7863 36.3526 34.8395 11409.7 117.472 16.0553 106.421 10087 GPRESSURE: 1505 -1043.24 -25.246 -41.197 -34.9432 -1213.83 128.36 -11.7779 117.281 -1484.66 ENERGY: 1505 614.3678 4880.9799 12752.7006 41.0469 -233673.4645 9539.0718 47.1610 0.0000 0.0000 -205798.1364 0.0000 -205798.1364 -205798.1364 0.0000 10876.6561 -1247.2438 942428.8637 10876.6561 -1247.2438 LINE MINIMIZER BRACKET: DX 0 0.00323379 DU 0 75.4585 DUDX -44196 -44196 90899.7 PRESSURE: 1506 11138.9 39.7288 30.2487 44.8628 11464.5 110.645 9.26281 99.1926 10075.7 GPRESSURE: 1506 -1027.13 -14.2822 -45.7178 -24.7107 -1146.68 122.947 -22.4788 109.431 -1490.6 ENERGY: 1506 506.2839 4854.6007 12754.1328 40.3925 -233631.3789 9531.7587 47.2026 0.0000 0.0000 -205897.0077 0.0000 -205897.0077 -205897.0077 0.0000 10893.0130 -1221.4656 942428.8637 10893.0130 -1221.4656 LINE MINIMIZER BRACKET: DX 0.00105819 0.00217559 DU -23.4128 98.8713 DUDX -44196 -43.2538 90899.7 LINE MINIMIZER REDUCING GRADIENT FROM 42977.9 TO 42.9779 PRESSURE: 1507 11153.6 51.3596 20.2336 56.3437 11524.2 114.805 0.578822 103.822 10056.4 GPRESSURE: 1507 -1013.69 -4.64454 -59.3118 -9.57713 -1095.21 127.642 -29.1881 118.382 -1516.42 ENERGY: 1507 581.1466 4869.4302 12752.5025 41.1525 -233665.7706 9532.7482 47.0885 0.0000 0.0000 -205841.7021 0.0000 -205841.7021 -205841.7021 0.0000 10911.4240 -1208.4417 942428.8637 10911.4240 -1208.4417 LINE MINIMIZER BRACKET: DX 0 0.00321922 DU 0 55.3056 DUDX -42977.9 -42977.9 77294.5 PRESSURE: 1508 11145.1 44.4118 26.7424 49.4925 11487.7 111.754 6.23218 100.469 10069.9 GPRESSURE: 1508 -1021.14 -10.3875 -50.4665 -18.8623 -1126.21 124.336 -24.8104 112.336 -1498.75 ENERGY: 1508 502.3037 4851.9612 12753.3214 40.4473 -233646.4920 9529.5861 47.1535 0.0000 0.0000 -205921.7188 0.0000 -205921.7188 -205921.7188 0.0000 10900.8977 -1215.3637 942428.8637 10900.8977 -1215.3637 LINE MINIMIZER BRACKET: DX 0.00114994 0.00206928 DU -24.7111 80.0167 DUDX -42977.9 -13.6702 77294.5 LINE MINIMIZER REDUCING GRADIENT FROM 36451.9 TO 36.4519 PRESSURE: 1509 11110.9 46.3223 24.2605 51.1157 11410.5 116.426 5.23037 105.73 10083.6 GPRESSURE: 1509 -1067.82 -11.6893 -53.3618 -23.0548 -1209.67 126.378 -27.6532 110.997 -1482.79 ENERGY: 1509 612.2928 4880.0821 12751.6935 40.4221 -233706.6585 9537.4809 47.0376 0.0000 0.0000 -205837.6496 0.0000 -205837.6496 -205837.6496 0.0000 10868.3246 -1253.4295 942428.8637 10868.3246 -1253.4295 LINE MINIMIZER BRACKET: DX 0 0.00365234 DU 0 84.0692 DUDX -36451.9 -36451.9 82499.3 PRESSURE: 1510 11135.9 45.5418 25.7446 50.5348 11466.1 112.772 5.6875 101.668 10075.2 GPRESSURE: 1510 -1033.93 -10.223 -51.5093 -19.6022 -1149.62 124.677 -25.8751 111.632 -1492.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 502.6490 4852.6639 12752.6496 40.3607 -233667.3992 9529.8299 47.1074 0.0000 0.0000 -205942.1388 0.0000 -205942.1388 -205942.1388 0.0000 10892.4139 -1225.4041 942428.8637 10892.4139 -1225.4041 LINE MINIMIZER BRACKET: DX 0.00111935 0.00253299 DU -20.42 104.489 DUDX -36451.9 -23.9413 82499.3 LINE MINIMIZER REDUCING GRADIENT FROM 38700.9 TO 38.7009 PRESSURE: 1511 11145.4 57.4837 28.3421 62.1465 11520.4 109.058 9.72281 98.6499 10087.6 GPRESSURE: 1511 -1022.14 -0.201462 -47.69 -9.32963 -1092.71 119.091 -16.0718 104.397 -1481.76 ENERGY: 1511 590.2704 4864.3109 12750.7889 40.7911 -233707.1861 9532.4540 46.9851 0.0000 0.0000 -205881.5858 0.0000 -205881.5858 -205881.5858 0.0000 10917.8095 -1198.8679 942428.8637 10917.8095 -1198.8679 LINE MINIMIZER BRACKET: DX 0 0.00322028 DU 0 60.553 DUDX -38700.9 -38700.9 76279.1 PRESSURE: 1512 11140.2 50.0056 26.6151 54.8868 11486.6 111.31 7.04239 100.44 10080.3 GPRESSURE: 1512 -1028.7 -6.43904 -50.1447 -15.7447 -1128.11 122.69 -22.5204 109.087 -1488.05 ENERGY: 1512 502.4695 4849.3639 12751.8348 40.3995 -233683.0284 9528.8522 47.0585 0.0000 0.0000 -205963.0499 0.0000 -205963.0499 -205963.0499 0.0000 10902.3458 -1214.9527 942428.8637 10902.3458 -1214.9527 LINE MINIMIZER BRACKET: DX 0.00108363 0.00213664 DU -20.9112 81.4641 DUDX -38700.9 -3.5086 76279.1 LINE MINIMIZER REDUCING GRADIENT FROM 36938.7 TO 36.9387 PRESSURE: 1513 11117.4 46.2768 28.7492 50.8859 11431.6 121.667 10.5331 111.489 10068.2 GPRESSURE: 1513 -1051.21 -16.0529 -48.7344 -15.6289 -1191.57 134.899 -13.8754 128.696 -1503.47 ENERGY: 1513 576.7089 4873.2158 12751.1412 40.9869 -233753.9069 9537.7131 46.9600 0.0000 0.0000 -205927.1812 0.0000 -205927.1812 -205927.1812 0.0000 10872.3869 -1248.7521 942428.8637 10872.3869 -1248.7521 LINE MINIMIZER BRACKET: DX 0 0.00316157 DU 0 35.8688 DUDX -36938.7 -36938.7 59763.9 PRESSURE: 1514 11132.4 49.0892 27.3872 53.8666 11467.2 114.983 8.33348 104.378 10076.7 GPRESSURE: 1514 -1036.26 -9.62183 -49.603 -15.236 -1150.69 127.138 -19.2258 116.36 -1492.97 ENERGY: 1514 505.7330 4851.8549 12751.4024 40.4589 -233712.3434 9530.4333 47.0123 0.0000 0.0000 -205985.4485 0.0000 -205985.4485 -205985.4485 0.0000 10892.0963 -1226.6389 942428.8637 10892.0963 -1226.6389 LINE MINIMIZER BRACKET: DX 0.00120935 0.00195222 DU -22.3986 58.2674 DUDX -36938.7 -37.255 59763.9 PRESSURE: 1515 11131.1 48.8838 27.5196 53.6451 11463.9 115.608 8.5494 105.046 10076 GPRESSURE: 1515 -1037.6 -10.1922 -49.5125 -15.2019 -1154.52 127.88 -18.6903 117.558 -1493.88 ENERGY: 1515 509.1766 4853.0263 12751.3520 40.4878 -233716.7968 9530.8961 47.0059 0.0000 0.0000 -205984.8521 0.0000 -205984.8521 -205984.8521 0.0000 10890.3033 -1228.6680 942428.8637 10890.3033 -1228.6680 LINE MINIMIZER BRACKET: DX 0.00120935 0.000195222 DU -22.3986 0.596424 DUDX -36938.7 -37.255 5929.72 PRESSURE: 1516 11132.3 49.0683 27.4044 53.8447 11466.9 115.044 8.3595 104.443 10076.6 GPRESSURE: 1516 -1036.39 -9.67922 -49.5878 -15.2301 -1151.07 127.211 -19.167 116.477 -1493.06 ENERGY: 1516 506.0408 4851.9624 12751.3972 40.4616 -233712.7727 9530.4709 47.0117 0.0000 0.0000 -205985.4282 0.0000 -205985.4282 -205985.4282 0.0000 10891.9197 -1226.8394 942428.8637 10891.9197 -1226.8394 LINE MINIMIZER BRACKET: DX 0.00120935 1.95222e-05 DU -22.3986 0.0203607 DUDX -36938.7 -37.255 559.267 PRESSURE: 1517 11132.4 49.0859 27.3879 53.8631 11467.2 114.99 8.33547 104.385 10076.7 GPRESSURE: 1517 -1036.28 -9.62991 -49.603 -15.2371 -1150.72 127.148 -19.2221 116.37 -1492.99 ENERGY: 1517 505.7634 4851.8655 12751.4019 40.4592 -233712.3877 9530.4290 47.0123 0.0000 0.0000 -205985.4564 0.0000 -205985.4564 -205985.4564 0.0000 10892.0757 -1226.6621 942428.8637 10892.0757 -1226.6621 LINE MINIMIZER BRACKET: DX 1.95222e-06 1.757e-05 DU -0.00780709 0.0281678 DUDX -37.255 22.3539 559.267 LINE MINIMIZER REDUCING GRADIENT FROM 42392.8 TO 42.3928 PRESSURE: 1518 11135.3 56.1683 18.6901 60.6866 11483.1 119.635 0.98596 109.736 10085.7 GPRESSURE: 1518 -1031.2 -8.62341 -59.0233 -9.10417 -1140.46 130.17 -31.9404 121.289 -1485.53 ENERGY: 1518 546.7646 4867.4858 12750.1433 40.9079 -233754.6937 9529.9347 46.9188 0.0000 0.0000 -205972.5385 0.0000 -205972.5385 -205972.5385 0.0000 10901.3711 -1219.0665 942428.8637 10901.3711 -1219.0665 LINE MINIMIZER BRACKET: DX 0 0.00262611 DU 0 12.9178 DUDX -42392.8 -42392.8 52214.1 PRESSURE: 1519 11134.4 52.524 23.4093 57.1855 11475.7 116.81 4.95962 106.521 10081.6 GPRESSURE: 1519 -1033.18 -8.91446 -53.882 -12.2377 -1144.63 128.33 -24.9991 118.399 -1488.76 ENERGY: 1519 503.0422 4853.2958 12750.6615 40.5411 -233733.4464 9528.5901 46.9623 0.0000 0.0000 -206010.3533 0.0000 -206010.3533 -206010.3533 0.0000 10897.2106 -1222.1872 942428.8637 10897.2106 -1222.1872 LINE MINIMIZER BRACKET: DX 0.00117654 0.00144957 DU -24.897 37.8148 DUDX -42392.8 -16.4776 52214.1 LINE MINIMIZER REDUCING GRADIENT FROM 39259 TO 39.259 PRESSURE: 1520 11114.5 47.3202 20.2976 51.638 11427.7 113.116 3.10524 103.431 10060.4 GPRESSURE: 1520 -1057.02 -8.78098 -54.5753 -18.3416 -1199.72 121.506 -32.3004 104.563 -1523.37 TIMING: 1520 CPU: 6.3465, 0.00406391/step Wall: 6.3465, 0.00406391/step, 0.000541854 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 556.8468 4867.3910 12749.2888 40.4167 -233785.5556 9534.2295 46.8665 0.0000 0.0000 -205990.5162 0.0000 -205990.5162 -205990.5162 0.0000 10867.5503 -1260.0348 942428.8637 10867.5503 -1260.0348 LINE MINIMIZER BRACKET: DX 0 0.00271882 DU 0 19.8371 DUDX -39259 -39259 53931.6 PRESSURE: 1521 11126.9 50.732 22.0779 55.2482 11457.1 115.087 4.15965 105.053 10073.4 GPRESSURE: 1521 -1043.35 -8.21315 -54.328 -15.6454 -1167 124.825 -29.0336 111.425 -1506.27 ENERGY: 1521 503.7996 4853.8572 12749.9584 40.4404 -233757.3739 9529.5406 46.9158 0.0000 0.0000 -206032.8620 0.0000 -206032.8620 -206032.8620 0.0000 10885.7618 -1238.8715 942428.8637 10885.7618 -1238.8715 LINE MINIMIZER BRACKET: DX 0.00114636 0.00157246 DU -22.5087 42.3458 DUDX -39259 -30.1178 53931.6 LINE MINIMIZER REDUCING GRADIENT FROM 42207.4 TO 42.2074 PRESSURE: 1522 11118.5 67.369 30.8151 71.4829 11516 111.861 14.2121 102.347 10080.3 GPRESSURE: 1522 -1055.58 14.2196 -45.6769 5.68341 -1108.29 122.32 -15.2437 105.607 -1499.86 ENERGY: 1522 552.6057 4855.5719 12748.3994 39.9953 -233788.4107 9529.3019 46.8151 0.0000 0.0000 -206015.7214 0.0000 -206015.7214 -206015.7214 0.0000 10904.9303 -1221.2426 942428.8637 10904.9303 -1221.2426 LINE MINIMIZER BRACKET: DX 0 0.00244451 DU 0 17.1406 DUDX -42207.4 -42207.4 56326.2 PRESSURE: 1523 11124.1 58.2155 25.739 62.5596 11483.9 113.363 8.38469 103.552 10077.1 GPRESSURE: 1523 -1047.72 1.74251 -50.6777 -6.18064 -1140.19 123.478 -23.1951 108.649 -1502.82 ENERGY: 1523 503.5266 4849.7589 12749.1531 40.1358 -233772.5747 9528.1187 46.8661 0.0000 0.0000 -206055.0156 0.0000 -206055.0156 -206055.0156 0.0000 10895.0223 -1230.2453 942428.8637 10895.0223 -1230.2453 LINE MINIMIZER BRACKET: DX 0.00104813 0.00139638 DU -22.1536 39.2942 DUDX -42207.4 6.14399 56326.2 LINE MINIMIZER REDUCING GRADIENT FROM 38502.5 TO 38.5025 PRESSURE: 1524 11123.3 47.3467 25.1719 51.2626 11437.7 113.989 9.39644 104.721 10089.8 GPRESSURE: 1524 -1061.51 -12.3193 -51.3475 -20.4829 -1195.38 126.469 -19.4832 112.446 -1489.64 ENERGY: 1524 541.0339 4862.7731 12747.8030 40.4962 -233818.8071 9528.0391 46.7690 0.0000 0.0000 -206051.8927 0.0000 -206051.8927 -206051.8927 0.0000 10883.5862 -1248.8452 942428.8637 10883.5862 -1248.8452 LINE MINIMIZER BRACKET: DX 0 0.00259061 DU 0 3.12291 DUDX -38502.5 -38502.5 40988.2 PRESSURE: 1525 11124.3 53.2529 25.4517 57.3892 11462.8 113.423 8.86317 103.876 10084 GPRESSURE: 1525 -1053.7 -4.77059 -50.9712 -12.8171 -1165.5 124.777 -21.3758 110.329 -1495.66 ENERGY: 1525 504.0685 4851.3533 12748.3494 40.1687 -233796.8376 9526.8742 46.8139 0.0000 0.0000 -206079.2094 0.0000 -206079.2094 -206079.2094 0.0000 10890.3615 -1238.2888 942428.8637 10890.3615 -1238.2888 LINE MINIMIZER BRACKET: DX 0.00125598 0.00133463 DU -24.1938 27.3168 DUDX -38502.5 -37.8165 40988.2 LINE MINIMIZER REDUCING GRADIENT FROM 42295.6 TO 42.2956 PRESSURE: 1526 11169 62.4952 12.8414 66.179 11492.2 119.872 -2.14922 110.877 10083.8 GPRESSURE: 1526 -1011.64 1.94103 -61.6961 -7.8165 -1136.56 132.841 -35.348 119.33 -1502.12 ENERGY: 1526 542.2055 4856.5626 12747.0724 40.9382 -233823.0306 9523.0503 46.7144 0.0000 0.0000 -206066.4872 0.0000 -206066.4872 -206066.4872 0.0000 10915.0181 -1216.7720 942428.8637 10915.0181 -1216.7720 LINE MINIMIZER BRACKET: DX 0 0.00230972 DU 0 12.7223 DUDX -42295.6 -42295.6 53330 PRESSURE: 1527 11144.7 57.7048 19.8644 61.6413 11477.5 116.073 3.98169 106.77 10084.5 GPRESSURE: 1527 -1034.46 -1.4468 -55.6599 -10.2529 -1151.06 128.222 -27.5099 114.175 -1497.95 ENERGY: 1527 501.4064 4849.0868 12747.6801 40.4457 -233810.2367 9523.9880 46.7634 0.0000 0.0000 -206100.8663 0.0000 -206100.8663 -206100.8663 0.0000 10902.2433 -1227.8243 942428.8637 10902.2433 -1227.8243 LINE MINIMIZER BRACKET: DX 0.00102179 0.00128793 DU -21.6568 34.3791 DUDX -42295.6 -15.9694 53330 LINE MINIMIZER REDUCING GRADIENT FROM 38288.3 TO 38.2883 PRESSURE: 1528 11112.4 50.348 24.8739 53.8577 11452.9 114.085 10.4999 105.366 10101.4 GPRESSURE: 1528 -1077.76 -2.479 -49.9066 -17.1206 -1176.37 126.968 -24.1929 114.415 -1483.59 ENERGY: 1528 540.7926 4858.2380 12746.3360 40.4960 -233857.6902 9526.3556 46.6624 0.0000 0.0000 -206098.8097 0.0000 -206098.8097 -206098.8097 0.0000 10888.8729 -1245.9038 942428.8637 10888.8729 -1245.9038 LINE MINIMIZER BRACKET: DX 0 0.00249373 DU 0 2.05664 DUDX -38288.3 -38288.3 39992.4 PRESSURE: 1529 11129.4 54.3689 22.2772 58.0961 11466.6 114.764 7.13365 105.747 10093.6 GPRESSURE: 1529 -1054.97 -1.70314 -52.8892 -13.3698 -1162.21 127.354 -25.9449 114.03 -1490.08 ENERGY: 1529 503.8230 4849.1423 12746.9066 40.4090 -233835.2434 9523.9739 46.7082 0.0000 0.0000 -206124.2803 0.0000 -206124.2803 -206124.2803 0.0000 10896.5401 -1235.7512 942428.8637 10896.5401 -1235.7512 LINE MINIMIZER BRACKET: DX 0.00122057 0.00127316 DU -23.414 25.4707 DUDX -38288.3 -67.0013 39992.4 PRESSURE: 1530 11127.7 53.9906 22.5343 57.6963 11465.3 114.668 7.46708 105.681 10094.5 GPRESSURE: 1530 -1057.19 -1.75675 -52.5933 -13.7229 -1163.51 127.296 -25.7743 114.048 -1489.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 505.9374 4849.6353 12746.8387 40.4119 -233837.6571 9524.0949 46.7031 0.0000 0.0000 -206124.0358 0.0000 -206124.0358 -206124.0358 0.0000 10895.8498 -1236.6826 942428.8637 10895.8498 -1236.6826 LINE MINIMIZER BRACKET: DX 0.00122057 0.000127316 DU -23.414 0.244547 DUDX -38288.3 -67.0013 3929.77 PRESSURE: 1531 11129.2 54.3356 22.3055 58.0613 11466.4 114.759 7.16952 105.745 10093.7 GPRESSURE: 1531 -1055.19 -1.70443 -52.8548 -13.4008 -1162.34 127.354 -25.9247 114.038 -1490.01 ENERGY: 1531 504.0186 4849.1875 12746.8997 40.4093 -233835.5033 9523.9829 46.7077 0.0000 0.0000 -206124.2977 0.0000 -206124.2977 -206124.2977 0.0000 10896.4688 -1235.8466 942428.8637 10896.4688 -1235.8466 LINE MINIMIZER BRACKET: DX 1.27316e-05 0.000114584 DU -0.0173577 0.261904 DUDX -67.0013 332.613 3929.77 PRESSURE: 1532 11129.3 54.342 22.2987 58.0676 11466.5 114.76 7.16097 105.745 10093.7 GPRESSURE: 1532 -1055.16 -1.70051 -52.8633 -13.3942 -1162.33 127.354 -25.9312 114.036 -1490.01 ENERGY: 1532 503.9989 4849.1829 12746.9004 40.4092 -233835.4404 9523.9848 46.7077 0.0000 0.0000 -206124.2563 0.0000 -206124.2563 -206124.2563 0.0000 10896.4816 -1235.8317 942428.8637 10896.4816 -1235.8317 LINE MINIMIZER BRACKET: DX 1.27316e-06 0.000114584 DU -0.0413463 0.261904 DUDX 292.676 332.613 3929.77 PRESSURE: 1533 11129.2 54.3355 22.3054 58.0613 11466.4 114.759 7.1695 105.745 10093.7 GPRESSURE: 1533 -1055.19 -1.70452 -52.8549 -13.4008 -1162.34 127.354 -25.9247 114.038 -1490.01 ENERGY: 1533 504.0186 4849.1875 12746.8997 40.4093 -233835.5036 9523.9829 46.7077 0.0000 0.0000 -206124.2980 0.0000 -206124.2980 -206124.2980 0.0000 10896.4686 -1235.8467 942428.8637 10896.4686 -1235.8467 LINE MINIMIZER REDUCING GRADIENT FROM 39363.1 TO 39.3631 PRESSURE: 1534 11132.9 69.7667 21.0042 73.1268 11482.9 107.573 7.34671 99.1548 10071.1 GPRESSURE: 1534 -1050.68 18.2163 -57.8506 1.04014 -1140.68 118.671 -28.7649 105.896 -1514.27 ENERGY: 1534 536.3326 4854.7398 12746.4845 40.4388 -233869.2509 9522.1699 46.6488 0.0000 0.0000 -206122.4365 0.0000 -206122.4365 -206122.4365 0.0000 10895.6543 -1235.2098 942428.8637 10895.6543 -1235.2098 LINE MINIMIZER BRACKET: DX 0 0.00236872 DU 0 1.86142 DUDX -39363.1 -39363.1 40969.7 PRESSURE: 1535 11131.6 62.2575 21.5791 65.8039 11475.9 111.054 7.16823 102.332 10083.2 GPRESSURE: 1535 -1052.41 8.41906 -55.3434 -5.96972 -1150.31 122.979 -27.3663 109.92 -1501.35 ENERGY: 1535 503.1617 4847.9687 12746.5855 40.3011 -233853.7059 9521.9277 46.6736 0.0000 0.0000 -206147.0876 0.0000 -206147.0876 -206147.0876 0.0000 10896.9120 -1234.6899 942428.8637 10896.9120 -1234.6899 LINE MINIMIZER BRACKET: DX 0.00116118 0.00120754 DU -22.7897 24.6511 DUDX -39363.1 -33.2604 40969.7 LINE MINIMIZER REDUCING GRADIENT FROM 43162.6 TO 43.1626 PRESSURE: 1536 11116.9 51.7415 24.4118 54.9384 11416.7 109.746 11.3237 101.564 10067.9 GPRESSURE: 1536 -1062.38 -4.254 -51.2789 -17.5388 -1214.47 117.192 -23.1994 109.214 -1517.66 ENERGY: 1536 534.2651 4859.5477 12746.1231 40.6551 -233897.1088 9523.1882 46.6366 0.0000 0.0000 -206146.6928 0.0000 -206146.6928 -206146.6928 0.0000 10867.1640 -1264.8354 942428.8637 10867.1640 -1264.8354 LINE MINIMIZER BRACKET: DX 0 0.00216266 DU 0 0.394795 DUDX -43162.6 -43162.6 43719.4 PRESSURE: 1537 11124.7 57.3345 23.0047 60.7069 11447.9 110.159 9.25241 101.706 10076.2 GPRESSURE: 1537 -1056.88 2.42405 -53.316 -11.4266 -1180.79 119.912 -25.2943 109.37 -1508.97 ENERGY: 1537 502.3253 4849.6554 12746.2450 40.3878 -233877.0999 9521.4411 46.6510 0.0000 0.0000 -206170.3944 0.0000 -206170.3944 -206170.3944 0.0000 10882.9290 -1248.8797 942428.8637 10882.9290 -1248.8797 LINE MINIMIZER BRACKET: DX 0.00107678 0.00108588 DU -23.3067 23.7015 DUDX -43162.6 -8.70448 43719.4 LINE MINIMIZER REDUCING GRADIENT FROM 40466.5 TO 40.4665 PRESSURE: 1538 11132.5 62.3506 28.9059 65.3456 11452.9 117.484 16.3912 109.522 10088 GPRESSURE: 1538 -1046.77 4.55044 -43.7349 -4.88184 -1181.89 123.03 -19.1638 118.421 -1495.83 ENERGY: 1538 538.8342 4853.9575 12744.8005 40.5078 -233907.1015 9518.8604 46.6296 0.0000 0.0000 -206163.5114 0.0000 -206163.5114 -206163.5114 0.0000 10891.1223 -1241.4961 942428.8637 10891.1223 -1241.4961 LINE MINIMIZER BRACKET: DX 0 0.00229172 DU 0 6.88297 DUDX -40466.5 -40466.5 46485.2 PRESSURE: 1539 11128.9 59.9708 25.5874 63.1674 11451.6 113.247 12.4107 105.024 10082.5 GPRESSURE: 1539 -1051.56 3.70213 -48.9675 -8.09801 -1179.89 121.114 -22.5546 113.33 -1502.03 ENERGY: 1539 501.8927 4847.3371 12745.4569 40.3989 -233892.8429 9519.1668 46.6352 0.0000 0.0000 -206191.9553 0.0000 -206191.9553 -206191.9553 0.0000 10887.6581 -1244.4936 942428.8637 10887.6581 -1244.4936 LINE MINIMIZER BRACKET: DX 0.00106669 0.00122503 DU -21.561 28.444 DUDX -40466.5 -43.8121 46485.2 PRESSURE: 1540 11129.3 60.2392 25.9008 63.4162 11451.9 113.636 12.7903 105.439 10083.1 GPRESSURE: 1540 -1049.42 4.77308 -44.673 -6.94097 -1183.68 118.137 -20.9585 110.899 -1498.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 503.7849 4847.5538 12745.3794 40.4052 -233894.4956 9519.0170 46.6340 0.0000 0.0000 -206191.7214 0.0000 -206191.7214 -206191.7214 0.0000 10888.0913 -1243.9178 942428.8637 10888.0913 -1243.9178 LINE MINIMIZER BRACKET: DX 0.00106669 0.000122503 DU -21.561 0.233981 DUDX -40466.5 -43.8121 4603.57 PRESSURE: 1541 11128.9 59.9944 25.617 63.1893 11451.6 113.285 12.4466 105.063 10082.6 GPRESSURE: 1541 -1049.9 4.66674 -45.1353 -7.26108 -1183.63 117.987 -21.2569 110.464 -1499.28 ENERGY: 1541 502.0639 4847.3543 12745.4491 40.3995 -233893.0281 9519.1512 46.6351 0.0000 0.0000 -206191.9751 0.0000 -206191.9751 -206191.9751 0.0000 10887.6990 -1244.2677 942428.8637 10887.6990 -1244.2677 LINE MINIMIZER BRACKET: DX 1.22503e-05 0.000110253 DU -0.0197469 0.253728 DUDX -43.8121 420.848 4603.57 PRESSURE: 1542 11128.9 59.9862 25.6129 63.1822 11451.6 113.281 12.4431 105.059 10082.5 GPRESSURE: 1542 -1049.91 4.65986 -45.1401 -7.26733 -1183.63 117.986 -21.2576 110.46 -1499.29 ENERGY: 1542 502.0460 4847.3525 12745.4499 40.3994 -233893.0405 9519.1520 46.6351 0.0000 0.0000 -206192.0057 0.0000 -206192.0057 -206192.0057 0.0000 10887.6903 -1244.2766 942428.8637 10887.6903 -1244.2766 LINE MINIMIZER BRACKET: DX 1.09822e-05 1.26808e-06 DU -0.0503276 0.0305806 DUDX -43.8121 372.735 420.848 PRESSURE: 1543 11128.9 59.9882 25.6133 63.1833 11451.6 113.276 12.4419 105.053 10082.5 GPRESSURE: 1543 -1049.91 4.66455 -45.1422 -7.26789 -1183.63 117.981 -21.258 110.455 -1499.29 ENERGY: 1543 502.0305 4847.3509 12745.4506 40.3994 -233893.0134 9519.1510 46.6351 0.0000 0.0000 -206191.9960 0.0000 -206191.9960 -206191.9960 0.0000 10887.6875 -1244.2792 942428.8637 10887.6875 -1244.2792 LINE MINIMIZER BRACKET: DX 1.09822e-06 1.26808e-06 DU -0.00965729 0.0305806 DUDX 331.218 372.735 420.848 PRESSURE: 1544 11128.9 59.9864 25.6129 63.1822 11451.6 113.281 12.4431 105.059 10082.5 GPRESSURE: 1544 -1049.91 4.66003 -45.1401 -7.26738 -1183.63 117.986 -21.2575 110.46 -1499.29 ENERGY: 1544 502.0460 4847.3524 12745.4499 40.3994 -233893.0403 9519.1520 46.6351 0.0000 0.0000 -206192.0055 0.0000 -206192.0055 -206192.0055 0.0000 10887.6900 -1244.2769 942428.8637 10887.6900 -1244.2769 LINE MINIMIZER REDUCING GRADIENT FROM 35680 TO 35.68 PRESSURE: 1545 11127.7 55.5781 22.1741 58.3566 11451.1 102.168 10.3706 94.3205 10086.7 GPRESSURE: 1545 -1062.49 2.33577 -49.8319 -12.7954 -1188.39 107.66 -27.7671 96.5071 -1497.01 ENERGY: 1545 542.1090 4854.0331 12745.1174 39.9898 -233930.3048 9514.8525 46.6235 0.0000 0.0000 -206187.5796 0.0000 -206187.5796 -206187.5796 0.0000 10888.5117 -1249.2956 942428.8637 10888.5117 -1249.2956 LINE MINIMIZER BRACKET: DX 0 0.00255976 DU 0 4.42582 DUDX -35680 -35680 39227.1 PRESSURE: 1546 11128.9 58.2474 23.9018 61.2436 11452.6 107.775 11.3832 99.7308 10085.3 GPRESSURE: 1546 -1055.24 3.9196 -47.4381 -9.54227 -1184.52 112.907 -24.4428 103.657 -1497.45 ENERGY: 1546 504.5781 4846.3035 12745.1807 40.1010 -233912.5764 9516.0504 46.6233 0.0000 0.0000 -206213.7394 0.0000 -206213.7394 -206213.7394 0.0000 10888.9684 -1245.7385 942428.8637 10888.9684 -1245.7385 LINE MINIMIZER BRACKET: DX 0.00122073 0.00133904 DU -21.7339 26.1597 DUDX -35680 -37.7299 39227.1 PRESSURE: 1547 11128.9 58.0149 23.7217 60.9896 11452.6 107.2 11.2744 99.1768 10085.5 GPRESSURE: 1547 -1055.91 3.79859 -47.6836 -9.82994 -1184.77 112.374 -24.7826 102.937 -1497.34 ENERGY: 1547 506.6957 4846.6570 12745.1635 40.0797 -233914.5560 9515.8271 46.6227 0.0000 0.0000 -206213.5103 0.0000 -206213.5103 -206213.5103 0.0000 10889.0045 -1246.0080 942428.8637 10889.0045 -1246.0080 LINE MINIMIZER BRACKET: DX 0.00122073 0.000133904 DU -21.7339 0.229047 DUDX -35680 -37.7299 3880.61 PRESSURE: 1548 11128.9 58.2271 23.886 61.2207 11452.6 107.721 11.374 99.6797 10085.4 GPRESSURE: 1548 -1055.31 3.91031 -47.4595 -9.56732 -1184.54 112.856 -24.4731 103.587 -1497.44 ENERGY: 1548 504.7735 4846.3347 12745.1789 40.0988 -233912.7868 9516.0343 46.6232 0.0000 0.0000 -206213.7435 0.0000 -206213.7435 -206213.7435 0.0000 10888.9749 -1245.7627 942428.8637 10888.9749 -1245.7627 LINE MINIMIZER BRACKET: DX 1.33904e-05 0.000120513 DU -0.00409171 0.233138 DUDX -37.7299 353.983 3880.61 PRESSURE: 1549 11128.9 58.2267 23.8898 61.2214 11452.6 107.74 11.377 99.6981 10085.4 GPRESSURE: 1549 -1055.3 3.90684 -47.4542 -9.56547 -1184.54 112.874 -24.4643 103.612 -1497.44 ENERGY: 1549 504.7207 4846.3262 12745.1794 40.0994 -233912.7737 9516.0334 46.6232 0.0000 0.0000 -206213.7914 0.0000 -206213.7914 -206213.7914 0.0000 10888.9671 -1245.7622 942428.8637 10888.9671 -1245.7622 LINE MINIMIZER BRACKET: DX 9.79706e-06 3.59331e-06 DU -0.0520085 0.0479167 DUDX -37.7299 248.934 353.983 PRESSURE: 1550 11128.9 58.2326 23.8923 61.2273 11452.6 107.742 11.3786 99.7007 10085.3 GPRESSURE: 1550 -1055.29 3.91251 -47.4518 -9.56006 -1184.54 112.877 -24.4627 103.615 -1497.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 504.7064 4846.3239 12745.1795 40.0995 -233912.7506 9516.0335 46.6232 0.0000 0.0000 -206213.7845 0.0000 -206213.7845 -206213.7845 0.0000 10888.9671 -1245.7595 942428.8637 10888.9671 -1245.7595 LINE MINIMIZER BRACKET: DX 9.79706e-07 3.59331e-06 DU -0.00686279 0.0479167 DUDX 220.325 248.934 353.983 PRESSURE: 1551 11128.9 58.2267 23.8897 61.2215 11452.6 107.74 11.377 99.6982 10085.4 GPRESSURE: 1551 -1055.3 3.9069 -47.4543 -9.56543 -1184.54 112.874 -24.4644 103.612 -1497.45 ENERGY: 1551 504.7207 4846.3262 12745.1794 40.0994 -233912.7735 9516.0334 46.6232 0.0000 0.0000 -206213.7912 0.0000 -206213.7912 -206213.7912 0.0000 10888.9669 -1245.7623 942428.8637 10888.9669 -1245.7623 LINE MINIMIZER REDUCING GRADIENT FROM 39724.5 TO 39.7245 PRESSURE: 1552 11155.1 73.4128 29.8663 75.9469 11466.8 104.313 18.8029 96.5938 10102.2 GPRESSURE: 1552 -1034.55 16.8866 -43.0249 2.65599 -1174.93 110.279 -15.8779 100.514 -1483.79 ENERGY: 1552 534.5284 4851.7332 12744.7847 40.2683 -233942.1189 9510.5873 46.6010 0.0000 0.0000 -206213.6161 0.0000 -206213.6161 -206213.6161 0.0000 10908.0237 -1231.0876 942428.8637 10908.0237 -1231.0876 LINE MINIMIZER BRACKET: DX 0 0.00230418 DU 0 0.175157 DUDX -39724.5 -39724.5 39951.1 PRESSURE: 1553 11142.4 66.0558 26.8523 68.8198 11461.1 105.751 15.0621 97.8708 10094.5 GPRESSURE: 1553 -1044.49 10.6196 -45.243 -3.2368 -1178.39 111.359 -20.1921 101.851 -1489.99 ENERGY: 1553 503.7540 4845.1761 12744.8632 40.0395 -233929.3124 9512.2476 46.6073 0.0000 0.0000 -206236.6246 0.0000 -206236.6246 -206236.6246 0.0000 10899.3120 -1237.6239 942428.8637 10899.3120 -1237.6239 LINE MINIMIZER BRACKET: DX 0.00114989 0.00115429 DU -22.8334 23.0086 DUDX -39724.5 -7.61935 39951.1 LINE MINIMIZER REDUCING GRADIENT FROM 41648.1 TO 41.6481 PRESSURE: 1554 11119 56.0366 28.3218 58.2998 11430.9 111.46 17.884 103.946 10083.4 GPRESSURE: 1554 -1072.08 -2.45384 -41.5115 -14.6401 -1216.67 118.781 -13.4532 112.432 -1506.01 ENERGY: 1554 529.7268 4855.3162 12744.1475 40.8846 -233966.6265 9512.8633 46.5917 0.0000 0.0000 -206237.0964 0.0000 -206237.0964 -206237.0964 0.0000 10877.7568 -1264.9215 942428.8637 10877.7568 -1264.9215 PRESSURE: 1555 11092.3 43.162 30.7984 44.9241 11390.3 119.211 21.7121 112.065 10068.3 GPRESSURE: 1555 -1103.12 -18.5135 -36.9563 -29.0094 -1265.3 127.852 -5.82331 124.63 -1525.73 ENERGY: 1555 676.5775 4895.5403 12744.2026 42.2903 -233989.8159 9522.5232 46.6121 0.0000 0.0000 -206062.0699 0.0000 -206062.0699 -206062.0699 0.0000 10850.2870 -1298.0472 942428.8637 10850.2870 -1298.0472 LINE MINIMIZER BRACKET: DX 0.00210507 0.00210507 DU -0.471748 175.026 DUDX -41648.1 41302.7 125241 PRESSURE: 1556 11131.1 61.3566 27.4738 63.8694 11447.2 108.368 16.3649 100.673 10089.4 GPRESSURE: 1556 -1057.89 4.40461 -43.4628 -8.62535 -1196.31 114.885 -16.9038 106.962 -1497.57 ENERGY: 1556 501.6543 4846.5724 12744.4071 40.3950 -233949.8603 9511.5173 46.5950 0.0000 0.0000 -206258.7193 0.0000 -206258.7193 -206258.7193 0.0000 10889.2404 -1250.5880 942428.8637 10889.2404 -1250.5880 LINE MINIMIZER BRACKET: DX 0.00105822 0.00104686 DU -22.0947 21.6229 DUDX -41648.1 -64.207 41302.7 PRESSURE: 1557 11129.9 60.8589 27.5568 63.3476 11445.7 108.653 16.5143 100.975 10088.9 GPRESSURE: 1557 -1059.28 3.75503 -43.2677 -9.19035 -1198.23 115.254 -16.5608 107.489 -1498.37 ENERGY: 1557 503.1135 4847.1152 12744.3726 40.4377 -233951.7108 9511.5509 46.5942 0.0000 0.0000 -206258.5267 0.0000 -206258.5267 -206258.5267 0.0000 10888.1554 -1251.9587 942428.8637 10888.1554 -1251.9587 LINE MINIMIZER BRACKET: DX 0.00105822 0.000104686 DU -22.0947 0.192554 DUDX -41648.1 -64.207 4061.69 PRESSURE: 1558 11131 61.3092 27.4847 63.8191 11447.1 108.396 16.3815 100.702 10089.4 GPRESSURE: 1558 -1058.04 4.3429 -43.4411 -8.67838 -1196.5 114.92 -16.8671 107.014 -1497.65 ENERGY: 1558 501.7867 4846.6234 12744.4036 40.3992 -233950.0613 9511.5144 46.5949 0.0000 0.0000 -206258.7391 0.0000 -206258.7391 -206258.7391 0.0000 10889.1299 -1250.7268 942428.8637 10889.1299 -1250.7268 LINE MINIMIZER BRACKET: DX 1.04686e-05 9.42171e-05 DU -0.019855 0.212409 DUDX -64.207 348.406 4061.69 PRESSURE: 1559 11131 61.3167 27.4825 63.8265 11447.1 108.393 16.3784 100.699 10089.4 GPRESSURE: 1559 -1058.02 4.35087 -43.4444 -8.67041 -1196.48 114.915 -16.8709 107.01 -1497.64 ENERGY: 1559 501.7733 4846.6183 12744.4040 40.3987 -233950.0359 9511.5141 46.5949 0.0000 0.0000 -206258.7326 0.0000 -206258.7326 -206258.7326 0.0000 10889.1413 -1250.7127 942428.8637 10889.1413 -1250.7127 LINE MINIMIZER BRACKET: DX 1.04686e-06 9.42171e-05 DU -0.00650912 0.212409 DUDX 307.263 348.406 4061.69 PRESSURE: 1560 11131 61.3084 27.4852 63.819 11447.1 108.396 16.3818 100.702 10089.4 GPRESSURE: 1560 -1059.04 2.85652 -44.404 -8.12909 -1197.85 114.392 -16.5695 104.13 -1497.61 TIMING: 1560 CPU: 6.51128, 0.00411938/step Wall: 6.51128, 0.00411938/step, 0.00050348 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 501.7867 4846.6234 12744.4036 40.3992 -233950.0590 9511.5143 46.5949 0.0000 0.0000 -206258.7369 0.0000 -206258.7369 -206258.7369 0.0000 10889.1296 -1251.4993 942428.8637 10889.1296 -1251.4993 LINE MINIMIZER REDUCING GRADIENT FROM 37751.8 TO 37.7518 PRESSURE: 1561 11141.6 66.3777 25.2831 68.3888 11448 108.71 15.3656 101.361 10073.8 GPRESSURE: 1561 -1046.68 9.47621 -45.9814 -2.16906 -1198.82 115.084 -21.473 103.2 -1516.62 ENERGY: 1561 526.9495 4850.1790 12743.7122 40.2651 -233977.8807 9509.2066 46.5655 0.0000 0.0000 -206261.0030 0.0000 -206261.0030 -206261.0030 0.0000 10887.8039 -1254.0382 942428.8637 10887.8039 -1254.0382 PRESSURE: 1562 11150.1 69.711 23.7287 71.223 11440.6 110.703 14.9975 103.698 10052.2 GPRESSURE: 1562 -1037.24 14.3396 -47.1283 2.05747 -1208.84 116.977 -25.804 103.416 -1541.2 ENERGY: 1562 664.2168 4880.9510 12743.7794 40.4903 -233992.9426 9515.1887 46.5701 0.0000 0.0000 -206101.7463 0.0000 -206101.7463 -206101.7463 0.0000 10880.9895 -1262.4250 942428.8637 10880.9895 -1262.4250 LINE MINIMIZER BRACKET: DX 0.00218817 0.00218817 DU -2.26605 159.257 DUDX -37751.8 35739.9 109829 PRESSURE: 1563 11136.7 64.1236 26.2773 66.3764 11448.6 108.354 15.7834 100.838 10082.1 GPRESSURE: 1563 -1052.29 6.47627 -45.2635 -4.86146 -1197.18 114.604 -19.1486 103.512 -1506.66 ENERGY: 1563 500.7448 4845.0182 12743.9529 40.2850 -233965.9401 9509.3664 46.5755 0.0000 0.0000 -206279.9972 0.0000 -206279.9972 -206279.9972 0.0000 10889.1590 -1252.0434 942428.8637 10889.1590 -1252.0434 LINE MINIMIZER BRACKET: DX 0.0011249 0.00106328 DU -21.2603 18.9942 DUDX -37751.8 -40.7057 35739.9 PRESSURE: 1564 11137.2 64.3684 26.1712 66.5975 11448.7 108.371 15.7351 100.871 10081.4 GPRESSURE: 1564 -1051.7 6.7974 -45.34 -4.57332 -1197.25 114.638 -19.3852 103.466 -1507.59 ENERGY: 1564 502.1751 4845.2431 12743.9208 40.2792 -233967.2692 9509.2720 46.5741 0.0000 0.0000 -206279.8049 0.0000 -206279.8049 -206279.8049 0.0000 10889.0821 -1252.1801 942428.8637 10889.0821 -1252.1801 LINE MINIMIZER BRACKET: DX 0.0011249 0.000106328 DU -21.2603 0.192361 DUDX -37751.8 -40.7057 3531.05 PRESSURE: 1565 11136.8 64.1496 26.2655 66.4007 11448.6 108.357 15.7781 100.842 10082.1 GPRESSURE: 1565 -1052.22 6.5096 -45.2722 -4.82879 -1197.18 114.612 -19.1731 103.507 -1506.74 ENERGY: 1565 500.8759 4845.0378 12743.9497 40.2844 -233966.0294 9509.3648 46.5754 0.0000 0.0000 -206279.9415 0.0000 -206279.9415 -206279.9415 0.0000 10889.1613 -1252.0469 942428.8637 10889.1613 -1252.0469 LINE MINIMIZER BRACKET: DX 0.0011249 1.06328e-05 DU -21.2603 0.0557131 DUDX -37751.8 -40.7057 316.595 PRESSURE: 1566 11136.7 64.1268 26.2758 66.3795 11448.6 108.35 15.7826 100.833 10082.1 GPRESSURE: 1566 -1052.29 6.47965 -45.2638 -4.8583 -1197.19 114.601 -19.1517 103.504 -1506.66 ENERGY: 1566 500.7578 4845.0201 12743.9526 40.2850 -233965.9700 9509.3676 46.5755 0.0000 0.0000 -206280.0115 0.0000 -206280.0115 -206280.0115 0.0000 10889.1580 -1252.0451 942428.8637 10889.1580 -1252.0451 LINE MINIMIZER BRACKET: DX 1.06328e-06 9.56949e-06 DU -0.0142546 0.0699677 DUDX -40.7057 -4.79066 316.595 LINE MINIMIZER REDUCING GRADIENT FROM 36816.7 TO 36.8167 PRESSURE: 1567 11114.2 53.6742 27.491 55.5207 11431.9 101.864 18.1048 94.6611 10092.3 GPRESSURE: 1567 -1074.74 1.19251 -43.4913 -13.5616 -1215.78 106.319 -21.8642 94.782 -1495.3 ENERGY: 1567 525.0317 4850.4874 12743.1805 39.9595 -233997.4948 9507.0564 46.5341 0.0000 0.0000 -206285.2452 0.0000 -206285.2452 -206285.2452 0.0000 10879.4814 -1261.9399 942428.8637 10879.4814 -1261.9399 PRESSURE: 1568 11088.6 40.7107 28.9581 42.1509 11406.8 96.8691 20.6797 89.9796 10099 GPRESSURE: 1568 -1099.94 -6.54797 -41.4593 -24.7332 -1242.62 99.3685 -24.2412 87.3143 -1487.21 ENERGY: 1568 650.9623 4882.2004 12743.1755 40.5397 -234017.4278 9513.1165 46.5315 0.0000 0.0000 -206140.9019 0.0000 -206140.9019 -206140.9019 0.0000 10864.8055 -1276.5922 942428.8637 10864.8055 -1276.5922 LINE MINIMIZER BRACKET: DX 0.00215947 0.00215947 DU -5.23373 144.343 DUDX -36816.7 32059.2 101826 PRESSURE: 1569 11125.1 58.8398 26.9016 60.8748 11440.8 104.708 17.0009 97.358 10088.1 GPRESSURE: 1569 -1063.92 3.95052 -44.3392 -9.21882 -1206.07 110.023 -20.6335 98.6933 -1500.15 ENERGY: 1569 501.0897 4844.7020 12743.4436 39.9962 -233984.2578 9507.1857 46.5485 0.0000 0.0000 -206301.2920 0.0000 -206301.2920 -206301.2920 0.0000 10884.6355 -1256.7107 942428.8637 10884.6355 -1256.7107 LINE MINIMIZER BRACKET: DX 0.00115562 0.00100385 DU -21.2805 16.0468 DUDX -36816.7 -58.6779 32059.2 PRESSURE: 1570 11124 58.3469 26.9572 60.3641 11440 104.409 17.1079 97.0743 10088.5 GPRESSURE: 1570 -1064.98 3.69912 -44.2598 -9.62944 -1206.97 109.64 -20.762 98.2898 -1499.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 502.4946 4845.0261 12743.4098 39.9836 -233985.6995 9507.0948 46.5467 0.0000 0.0000 -206301.1438 0.0000 -206301.1438 -206301.1438 0.0000 10884.1673 -1257.1886 942428.8637 10884.1673 -1257.1886 LINE MINIMIZER BRACKET: DX 0.00115562 0.000100385 DU -21.2805 0.148225 DUDX -36816.7 -58.6779 3144.71 PRESSURE: 1571 11125 58.7897 26.9051 60.8242 11440.7 104.676 17.0097 97.3285 10088.1 GPRESSURE: 1571 -1064.03 3.92643 -44.3362 -9.25812 -1206.16 109.981 -20.6492 98.6535 -1500.09 ENERGY: 1571 501.2203 4844.7319 12743.4402 39.9948 -233984.3942 9507.1746 46.5484 0.0000 0.0000 -206301.2841 0.0000 -206301.2841 -206301.2841 0.0000 10884.5881 -1256.7592 942428.8637 10884.5881 -1256.7592 LINE MINIMIZER BRACKET: DX 0.00115562 1.00385e-05 DU -21.2805 0.00790471 DUDX -36816.7 -58.6779 261.684 PRESSURE: 1572 11125.1 58.8328 26.8984 60.868 11440.8 104.702 16.9986 97.3529 10088.1 GPRESSURE: 1572 -1063.93 3.94618 -44.3435 -9.22583 -1206.07 110.017 -20.638 98.6871 -1500.14 ENERGY: 1572 501.1027 4844.7050 12743.4433 39.9961 -233984.2621 9507.1875 46.5485 0.0000 0.0000 -206301.2792 0.0000 -206301.2792 -206301.2792 0.0000 10884.6334 -1256.7129 942428.8637 10884.6334 -1256.7129 LINE MINIMIZER BRACKET: DX 0.00115562 1.00385e-06 DU -21.2805 0.0128693 DUDX -36816.7 -58.6779 -26.6162 PRESSURE: 1573 11125.1 58.8396 26.9014 60.875 11440.8 104.708 17.0009 97.3582 10088.1 GPRESSURE: 1573 -1063.92 3.95037 -44.3394 -9.2186 -1206.07 110.023 -20.6335 98.6934 -1500.15 ENERGY: 1573 501.0897 4844.7020 12743.4436 39.9962 -233984.2574 9507.1856 46.5485 0.0000 0.0000 -206301.2917 0.0000 -206301.2917 -206301.2917 0.0000 10884.6361 -1256.7101 942428.8637 10884.6361 -1256.7101 LINE MINIMIZER REDUCING GRADIENT FROM 38929.4 TO 38.9294 PRESSURE: 1574 11128.8 70.2463 25.3993 71.8965 11437.4 110.134 16.5183 103.117 10065.6 GPRESSURE: 1574 -1060.29 17.8947 -44.4559 2.66865 -1210.33 114.871 -20.0121 105.217 -1522.06 ENERGY: 1574 521.9099 4848.2750 12742.7903 40.6443 -234015.4726 9504.9016 46.5197 0.0000 0.0000 -206310.4318 0.0000 -206310.4318 -206310.4318 0.0000 10877.2673 -1264.2268 942428.8637 10877.2673 -1264.2268 PRESSURE: 1575 11131.1 80.0936 24.6283 81.3564 11426.9 117.408 16.7666 110.722 10038.6 GPRESSURE: 1575 -1058.58 30.1766 -44.0822 12.8928 -1222 121.102 -18.8311 113.099 -1548.17 ENERGY: 1575 634.1166 4876.0118 12742.8907 42.1085 -234035.8019 9510.7298 46.5234 0.0000 0.0000 -206183.4211 0.0000 -206183.4211 -206183.4211 0.0000 10865.5504 -1276.2468 942428.8637 10865.5504 -1276.2468 LINE MINIMIZER BRACKET: DX 0.0019713 0.0019713 DU -9.14003 127.011 DUDX -38929.4 29763.4 99296 PRESSURE: 1576 11127.4 65.4969 25.9698 67.3136 11439.8 107.566 16.6472 100.405 10075.8 GPRESSURE: 1576 -1061.58 12.0579 -44.458 -2.27877 -1207.55 112.61 -20.3403 102.238 -1512.04 ENERGY: 1576 501.6974 4843.7447 12742.9809 40.2648 -234003.2886 9504.9859 46.5282 0.0000 0.0000 -206323.0868 0.0000 -206323.0868 -206323.0868 0.0000 10881.0149 -1260.3921 942428.8637 10881.0149 -1260.3921 LINE MINIMIZER BRACKET: DX 0.0011185 0.0008528 DU -21.7951 12.655 DUDX -38929.4 -47.1811 29763.4 PRESSURE: 1577 11127.6 65.9888 25.9006 67.7883 11439.6 107.806 16.6226 100.659 10074.8 GPRESSURE: 1577 -1061.43 12.6595 -44.4689 -1.76819 -1207.78 112.824 -20.3198 102.522 -1513.01 ENERGY: 1577 502.9493 4843.9932 12742.9555 40.2960 -234004.6349 9504.9190 46.5270 0.0000 0.0000 -206322.9949 0.0000 -206322.9949 -206322.9949 0.0000 10880.6768 -1260.7370 942428.8637 10880.6768 -1260.7370 LINE MINIMIZER BRACKET: DX 0.0011185 8.528e-05 DU -21.7951 0.0918724 DUDX -38929.4 -47.1811 2926.71 PRESSURE: 1578 11127.5 65.5471 25.9587 67.362 11439.8 107.587 16.6399 100.426 10075.7 GPRESSURE: 1578 -1061.56 12.1192 -44.4633 -2.2287 -1207.57 112.63 -20.3419 102.262 -1512.13 ENERGY: 1578 501.8149 4843.7675 12742.9783 40.2679 -234003.4113 9504.9830 46.5280 0.0000 0.0000 -206323.0717 0.0000 -206323.0717 -206323.0717 0.0000 10880.9856 -1260.4222 942428.8637 10880.9856 -1260.4222 LINE MINIMIZER BRACKET: DX 0.0011185 8.528e-06 DU -21.7951 0.0151235 DUDX -38929.4 -47.1811 250.093 PRESSURE: 1579 11127.4 65.5021 25.9694 67.3183 11439.8 107.568 16.648 100.407 10075.8 GPRESSURE: 1579 -1061.58 12.0653 -44.4588 -2.27364 -1207.56 112.61 -20.339 102.239 -1512.06 ENERGY: 1579 501.7091 4843.7469 12742.9806 40.2651 -234003.3245 9504.9845 46.5281 0.0000 0.0000 -206323.1101 0.0000 -206323.1101 -206323.1101 0.0000 10881.0097 -1260.3979 942428.8637 10881.0097 -1260.3979 LINE MINIMIZER BRACKET: DX 8.528e-07 7.6752e-06 DU -0.0232664 0.0383899 DUDX -47.1811 -17.5271 250.093 LINE MINIMIZER REDUCING GRADIENT FROM 34804.8 TO 34.8048 PRESSURE: 1580 11123.5 53.5437 32.5263 54.8836 11440.8 99.4039 24.0392 92.5457 10091.1 GPRESSURE: 1580 -1065.05 -2.52614 -37.2279 -18.0994 -1206.03 104.57 -10.7712 90.5401 -1495.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 527.7253 4847.9687 12742.0580 40.4101 -234032.5863 9499.9977 46.4804 0.0000 0.0000 -206327.9461 0.0000 -206327.9461 -206327.9461 0.0000 10885.1268 -1255.4834 942428.8637 10885.1268 -1255.4834 PRESSURE: 1581 11118.5 39.3794 40.1746 40.242 11434 92.6056 32.5248 86.0494 10102.3 GPRESSURE: 1581 -1072.89 -20.0282 -29.8377 -35.0777 -1214.52 99.5544 0.369294 83.0003 -1483.35 ENERGY: 1581 650.5206 4875.8465 12741.6979 40.8136 -234051.3464 9503.5355 46.4563 0.0000 0.0000 -206192.4760 0.0000 -206192.4760 -206192.4760 0.0000 10884.9154 -1256.9187 942428.8637 10884.9154 -1256.9187 LINE MINIMIZER BRACKET: DX 0.00213464 0.00213464 DU -4.83608 135.47 DUDX -34804.8 30448.4 96617.2 PRESSURE: 1582 11125.5 59.3763 29.3512 60.9378 11441.3 103.035 20.4764 96.0346 10084.5 GPRESSURE: 1582 -1061.79 4.85435 -40.2788 -10.9732 -1204.74 107.296 -15.5436 94.464 -1502.14 ENERGY: 1582 503.5627 4843.0833 12742.4174 40.3104 -234020.2310 9501.3651 46.4997 0.0000 0.0000 -206342.9924 0.0000 -206342.9924 -206342.9924 0.0000 10883.7906 -1256.2223 942428.8637 10883.7906 -1256.2223 LINE MINIMIZER BRACKET: DX 0.00114123 0.000993405 DU -19.8823 15.0463 DUDX -34804.8 -20.3617 30448.4 LINE MINIMIZER REDUCING GRADIENT FROM 36766.4 TO 36.7664 PRESSURE: 1583 11139.3 61.0551 31.5908 62.1264 11435.7 103.185 23.602 96.4644 10091.8 GPRESSURE: 1583 -1048.94 3.53347 -38.182 -10.6327 -1211.08 109.347 -16.9355 96.0316 -1496.73 ENERGY: 1583 525.3860 4846.6098 12741.6142 39.9262 -234049.1035 9498.1424 46.4405 0.0000 0.0000 -206350.9844 0.0000 -206350.9844 -206350.9844 0.0000 10888.9254 -1252.2492 942428.8637 10888.9254 -1252.2492 PRESSURE: 1584 11151.9 60.8908 34.619 61.4709 11421.9 104.966 27.5166 98.525 10096.8 GPRESSURE: 1584 -1037.25 0.412308 -35.3212 -12.1101 -1225.34 112.675 -17.5108 98.9417 -1493.11 ENERGY: 1584 636.4159 4871.8119 12741.4020 40.0123 -234067.5442 9503.5552 46.4108 0.0000 0.0000 -206227.9362 0.0000 -206227.9362 -206227.9362 0.0000 10890.2257 -1251.9004 942428.8637 10890.2257 -1251.9004 LINE MINIMIZER BRACKET: DX 0.00198427 0.00198427 DU -7.992 123.048 DUDX -36766.4 28857.3 95333.6 PRESSURE: 1585 11133.5 60.5495 30.5296 61.8345 11439.2 102.929 22.1515 96.0862 10088.9 GPRESSURE: 1585 -1054.4 4.34253 -39.1754 -10.5561 -1207.3 108.302 -16.4018 95.1891 -1498.85 ENERGY: 1585 504.8334 4842.3793 12741.8939 40.0375 -234037.7152 9498.5817 46.4628 0.0000 0.0000 -206363.5267 0.0000 -206363.5267 -206363.5267 0.0000 10887.1706 -1253.5149 942428.8637 10887.1706 -1253.5149 LINE MINIMIZER BRACKET: DX 0.00111365 0.000870619 DU -20.5343 12.5423 DUDX -36766.4 -27.782 28857.3 LINE MINIMIZER REDUCING GRADIENT FROM 37701 TO 37.701 PRESSURE: 1586 11120 63.6379 25.741 64.4597 11440.4 112.535 18.3618 105.949 10069.4 GPRESSURE: 1586 -1073.86 10.2134 -43.841 -5.63484 -1205.76 118.078 -26.2335 107.141 -1522.23 ENERGY: 1586 519.6697 4846.6466 12741.4862 40.3004 -234068.1752 9500.4362 46.4028 0.0000 0.0000 -206373.2332 0.0000 -206373.2332 -206373.2332 0.0000 10876.5828 -1267.2853 942428.8637 10876.5828 -1267.2853 PRESSURE: 1587 11105.8 65.1842 21.675 65.5404 11435.1 123.395 15.2952 117.064 10046.5 GPRESSURE: 1587 -1094.19 14.5083 -47.691 -2.30525 -1210.62 128.76 -35.1828 120.082 -1548.58 ENERGY: 1587 619.6039 4872.0177 12741.6755 41.3146 -234087.9412 9511.3050 46.3718 0.0000 0.0000 -206255.6528 0.0000 -206255.6528 -206255.6528 0.0000 10862.4537 -1284.4633 942428.8637 10862.4537 -1284.4633 LINE MINIMIZER BRACKET: DX 0.0019298 0.0019298 DU -9.70648 117.58 DUDX -37701 27798.1 94359.6 PRESSURE: 1588 11125.9 62.518 27.6934 63.5356 11440.7 108.325 19.892 101.63 10078.1 GPRESSURE: 1588 -1065.47 7.91636 -41.9529 -7.5278 -1205.59 113.841 -22.1603 101.97 -1511.93 ENERGY: 1588 502.9921 4842.2732 12741.5864 40.0983 -234056.5602 9498.6515 46.4247 0.0000 0.0000 -206384.5340 0.0000 -206384.5340 -206384.5340 0.0000 10881.5315 -1260.9997 942428.8637 10881.5315 -1260.9997 LINE MINIMIZER BRACKET: DX 0.00111274 0.000817063 DU -21.0073 11.3008 DUDX -37701 -51.4832 27798.1 PRESSURE: 1589 11125.3 62.642 27.4956 63.6403 11440.7 108.735 19.7358 102.051 10077.2 GPRESSURE: 1589 -1066.3 8.15841 -42.1449 -7.32576 -1205.56 114.258 -22.5726 102.48 -1512.93 ENERGY: 1589 503.9730 4842.5405 12741.5716 40.1125 -234057.8087 9498.7669 46.4223 0.0000 0.0000 -206384.4220 0.0000 -206384.4220 -206384.4220 0.0000 10881.0671 -1261.5987 942428.8637 10881.0671 -1261.5987 LINE MINIMIZER BRACKET: DX 0.00111274 8.17063e-05 DU -21.0073 0.112029 DUDX -37701 -51.4832 2725.28 PRESSURE: 1590 11125.8 62.5278 27.6783 63.5444 11440.7 108.365 19.8805 101.671 10078 GPRESSURE: 1590 -1065.56 7.93909 -41.969 -7.51118 -1205.59 113.882 -22.199 102.022 -1512.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 503.0834 4842.2982 12741.5849 40.0996 -234056.6871 9498.6633 46.4245 0.0000 0.0000 -206384.5333 0.0000 -206384.5333 -206384.5333 0.0000 10881.4856 -1261.0598 942428.8637 10881.4856 -1261.0598 LINE MINIMIZER BRACKET: DX 0.00111274 8.17063e-06 DU -21.0073 0.000745116 DUDX -37701 -51.4832 226.326 PRESSURE: 1591 11125.8 62.5167 27.6903 63.5348 11440.7 108.331 19.8901 101.637 10078 GPRESSURE: 1591 -1065.5 7.91733 -41.9567 -7.52835 -1205.6 113.848 -22.1669 101.98 -1511.96 ENERGY: 1591 503.0085 4842.2777 12741.5861 40.0985 -234056.6140 9498.6494 46.4247 0.0000 0.0000 -206384.5692 0.0000 -206384.5692 -206384.5692 0.0000 10881.5184 -1261.0155 942428.8637 10881.5184 -1261.0155 LINE MINIMIZER BRACKET: DX 1.47413e-06 6.6965e-06 DU -0.0351606 0.0359057 DUDX -51.4832 -1.29193 226.326 LINE MINIMIZER REDUCING GRADIENT FROM 34572.2 TO 34.5722 PRESSURE: 1592 11113.4 70.0588 32.1033 70.5629 11433.9 98.3453 25.2595 91.9786 10096.2 GPRESSURE: 1592 -1086.8 15.6009 -39.9528 -2.24918 -1217.04 100.565 -13.847 87.4041 -1499 ENERGY: 1592 516.9277 4849.5568 12740.9248 40.4153 -234087.9172 9500.9098 46.3557 0.0000 0.0000 -206392.8273 0.0000 -206392.8273 -206392.8273 0.0000 10881.1360 -1267.6122 942428.8637 10881.1360 -1267.6122 PRESSURE: 1593 11099.9 75.7277 37.7496 75.7181 11420.4 89.6414 31.8609 83.6031 10110.6 GPRESSURE: 1593 -1109.21 21.2535 -36.8533 1.0272 -1235.24 88.2032 -4.38076 73.8679 -1489.08 ENERGY: 1593 618.0685 4880.3170 12740.8578 41.1445 -234107.7380 9512.5680 46.3144 0.0000 0.0000 -206268.4678 0.0000 -206268.4678 -206268.4678 0.0000 10876.9980 -1277.8430 942428.8637 10876.9980 -1277.8430 LINE MINIMIZER BRACKET: DX 0.00214005 0.00214005 DU -8.2581 124.359 DUDX -34572.2 26979.3 89385.6 PRESSURE: 1594 11119 66.9917 30.0381 67.721 11437.7 102.566 22.7754 96.0559 10088.7 GPRESSURE: 1594 -1077.29 12.4889 -40.9442 -4.30775 -1211.17 106.281 -17.6078 93.6658 -1504.25 ENERGY: 1594 500.0977 4843.4870 12741.1410 40.2256 -234075.5960 9498.8746 46.3824 0.0000 0.0000 -206405.3876 0.0000 -206405.3876 -206405.3876 0.0000 10881.8034 -1264.2353 942428.8637 10881.8034 -1264.2353 LINE MINIMIZER BRACKET: DX 0.00120392 0.000936129 DU -20.8185 12.5604 DUDX -34572.2 -41.1988 26979.3 PRESSURE: 1595 11118.4 67.3128 30.2324 68.019 11437.4 102.128 23.0113 95.6332 10089.5 GPRESSURE: 1595 -1078.23 12.8164 -40.8565 -4.0882 -1211.71 105.697 -17.2418 93.0288 -1503.7 ENERGY: 1595 501.0292 4843.8918 12741.1142 40.2410 -234076.9638 9498.9972 46.3795 0.0000 0.0000 -206405.3109 0.0000 -206405.3109 -206405.3109 0.0000 10881.7617 -1264.5480 942428.8637 10881.7617 -1264.5480 LINE MINIMIZER BRACKET: DX 0.00120392 9.36129e-05 DU -20.8185 0.0767846 DUDX -34572.2 -41.1988 2653.54 PRESSURE: 1596 11118.9 67.0213 30.057 67.7479 11437.7 102.52 22.7983 96.0104 10088.8 GPRESSURE: 1596 -1077.39 12.5183 -40.9356 -4.28866 -1211.23 106.221 -17.5725 93.5997 -1504.2 ENERGY: 1596 500.1834 4843.5255 12741.1382 40.2271 -234075.7652 9498.8805 46.3821 0.0000 0.0000 -206405.4284 0.0000 -206405.4284 -206405.4284 0.0000 10881.7936 -1264.2723 942428.8637 10881.7936 -1264.2723 LINE MINIMIZER BRACKET: DX 9.36129e-06 8.42516e-05 DU -0.0407296 0.117514 DUDX -41.1988 228.357 2653.54 PRESSURE: 1597 11118.9 67.0181 30.0526 67.745 11437.7 102.525 22.7941 96.0155 10088.8 GPRESSURE: 1597 -1077.37 12.5158 -40.9402 -4.29044 -1211.22 106.225 -17.5768 93.6071 -1504.2 ENERGY: 1597 500.1747 4843.5216 12741.1385 40.2270 -234075.7283 9498.8821 46.3822 0.0000 0.0000 -206405.4021 0.0000 -206405.4021 -206405.4021 0.0000 10881.7979 -1264.2651 942428.8637 10881.7979 -1264.2651 LINE MINIMIZER BRACKET: DX 9.36129e-07 8.42516e-05 DU -0.0262284 0.117514 DUDX 201.249 228.357 2653.54 PRESSURE: 1598 11118.9 67.0213 30.0572 67.7479 11437.7 102.52 22.7982 96.0106 10088.8 GPRESSURE: 1598 -1077.39 12.5183 -40.9354 -4.28861 -1211.23 106.221 -17.5726 93.5999 -1504.2 ENERGY: 1598 500.1834 4843.5255 12741.1382 40.2271 -234075.7652 9498.8805 46.3821 0.0000 0.0000 -206405.4284 0.0000 -206405.4284 -206405.4284 0.0000 10881.7936 -1264.2723 942428.8637 10881.7936 -1264.2723 LINE MINIMIZER REDUCING GRADIENT FROM 35555.2 TO 35.5552 PRESSURE: 1599 11137.9 56.9834 35.7671 57.1449 11449.5 105.339 29.479 99.3112 10091.5 GPRESSURE: 1599 -1057.61 1.48884 -34.8748 -16.9075 -1205.11 108.898 -6.34623 94.4058 -1509.46 ENERGY: 1599 525.0859 4846.9678 12740.5448 40.1120 -234107.5082 9501.9342 46.3344 0.0000 0.0000 -206406.5291 0.0000 -206406.5291 -206406.5291 0.0000 10892.9593 -1257.3957 942428.8637 10892.9593 -1257.3957 PRESSURE: 1600 11155.2 44.9721 42.0964 44.5682 11452.8 109.932 36.7769 104.384 10090.9 GPRESSURE: 1600 -1042.84 -10.066 -30.0299 -32.649 -1207.89 112.844 7.56593 98.1489 -1516.8 TIMING: 1600 CPU: 6.67084, 0.00398903/step Wall: 6.67084, 0.00398903/step, 0.000443226 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 652.1987 4876.6389 12740.6467 40.3920 -234126.2268 9515.0035 46.3243 0.0000 0.0000 -206255.0226 0.0000 -206255.0226 -206255.0226 0.0000 10899.6453 -1255.8435 942428.8637 10899.6453 -1255.8435 LINE MINIMIZER BRACKET: DX 0.00215806 0.00215806 DU -1.10075 151.507 DUDX -35555.2 34667.8 105894 PRESSURE: 1601 11128.8 62.184 32.8842 62.6238 11444.7 103.749 26.117 97.484 10090.6 GPRESSURE: 1601 -1070.63 8.53157 -40.0114 -11.6688 -1207.7 106.991 -10.126 94.9577 -1505.9 ENERGY: 1601 500.0251 4842.0074 12740.7501 40.1199 -234093.4384 9499.2826 46.3532 0.0000 0.0000 -206424.9002 0.0000 -206424.9002 -206424.9002 0.0000 10888.0529 -1261.4101 942428.8637 10888.0529 -1261.4101 LINE MINIMIZER BRACKET: DX 0.00109468 0.00106339 DU -19.4718 18.3711 DUDX -35555.2 -50.0592 34667.8 PRESSURE: 1602 11129.7 61.6838 33.1638 62.0959 11445.3 103.89 26.4454 97.6484 10090.7 GPRESSURE: 1602 -1069.67 7.97862 -39.7152 -12.2989 -1207.42 107.13 -9.57532 94.9987 -1506.17 ENERGY: 1602 501.4134 4842.2175 12740.7219 40.1148 -234095.0191 9499.4456 46.3509 0.0000 0.0000 -206424.7549 0.0000 -206424.7549 -206424.7549 0.0000 10888.5896 -1261.0868 942428.8637 10888.5896 -1261.0868 LINE MINIMIZER BRACKET: DX 0.00109468 0.000106339 DU -19.4718 0.145241 DUDX -35555.2 -50.0592 3411.15 PRESSURE: 1603 11128.9 62.1327 32.9141 62.5698 11444.8 103.765 26.1531 97.5024 10090.6 GPRESSURE: 1603 -1070.53 8.47325 -39.9786 -11.7335 -1207.68 107.005 -10.0674 94.966 -1505.92 ENERGY: 1603 500.1527 4842.0256 12740.7472 40.1193 -234093.6136 9499.2974 46.3530 0.0000 0.0000 -206424.9184 0.0000 -206424.9184 -206424.9184 0.0000 10888.1049 -1261.3795 942428.8637 10888.1049 -1261.3795 LINE MINIMIZER BRACKET: DX 1.06339e-05 9.57047e-05 DU -0.0181742 0.163416 DUDX -50.0592 296.082 3411.15 PRESSURE: 1604 11128.9 62.1411 32.9085 62.5777 11444.8 103.758 26.146 97.4952 10090.6 GPRESSURE: 1604 -1070.55 8.48362 -39.9845 -11.7247 -1207.69 107 -10.0763 94.9581 -1505.92 ENERGY: 1604 500.1399 4842.0238 12740.7475 40.1194 -234093.6135 9499.2988 46.3530 0.0000 0.0000 -206424.9313 0.0000 -206424.9313 -206424.9313 0.0000 10888.0992 -1261.3835 942428.8637 10888.0992 -1261.3835 LINE MINIMIZER BRACKET: DX 9.57047e-06 1.06339e-06 DU -0.0310615 0.0128873 DUDX -50.0592 261.359 296.082 PRESSURE: 1605 11128.9 62.1443 32.909 62.5814 11444.8 103.758 26.147 97.4959 10090.6 GPRESSURE: 1605 -1070.55 8.48752 -39.9849 -11.7202 -1207.68 107.001 -10.0774 94.9588 -1505.91 ENERGY: 1605 500.1283 4842.0221 12740.7477 40.1194 -234093.5771 9499.2990 46.3530 0.0000 0.0000 -206424.9075 0.0000 -206424.9075 -206424.9075 0.0000 10888.0979 -1261.3829 942428.8637 10888.0979 -1261.3829 LINE MINIMIZER BRACKET: DX 9.57047e-07 1.06339e-06 DU -0.0237491 0.0128873 DUDX 230.13 261.359 296.082 PRESSURE: 1606 11128.9 62.141 32.9085 62.5779 11444.8 103.758 26.146 97.4952 10090.6 GPRESSURE: 1606 -1070.55 8.48347 -39.9846 -11.7246 -1207.69 107 -10.0763 94.958 -1505.92 ENERGY: 1606 500.1399 4842.0237 12740.7475 40.1194 -234093.6133 9499.2988 46.3530 0.0000 0.0000 -206424.9310 0.0000 -206424.9310 -206424.9310 0.0000 10888.0989 -1261.3837 942428.8637 10888.0989 -1261.3837 LINE MINIMIZER REDUCING GRADIENT FROM 35889.5 TO 35.8895 PRESSURE: 1607 11139.9 73.5608 31.0767 73.4795 11428.7 109.644 25.2875 103.869 10091.8 GPRESSURE: 1607 -1058.83 21.6612 -38.3987 1.45264 -1228.58 111.736 -15.2135 100.649 -1507.03 ENERGY: 1607 535.7439 4846.6853 12740.1741 40.2693 -234133.9434 9504.3952 46.3194 0.0000 0.0000 -206420.3562 0.0000 -206420.3562 -206420.3562 0.0000 10886.8122 -1264.8149 942428.8637 10886.8122 -1264.8149 LINE MINIMIZER BRACKET: DX 0 0.00229743 DU 0 4.57482 DUDX -35889.5 -35889.5 40052.3 PRESSURE: 1608 11134.4 67.873 31.9227 68.065 11438.5 106.386 25.6222 100.355 10091.7 GPRESSURE: 1608 -1064.7 15.0692 -39.3416 -5.14691 -1216.3 109.134 -12.6201 97.5266 -1506.04 ENERGY: 1608 502.4547 4840.4354 12740.3855 40.0885 -234114.6006 9500.4066 46.3332 0.0000 0.0000 -206444.4967 0.0000 -206444.4967 -206444.4967 0.0000 10888.1923 -1262.3498 942428.8637 10888.1923 -1262.3498 LINE MINIMIZER BRACKET: DX 0.00108833 0.0012091 DU -19.5657 24.1405 DUDX -35889.5 -38.163 40052.3 PRESSURE: 1609 11135 68.4726 31.8274 68.6369 11437.6 106.699 25.5782 100.694 10091.7 GPRESSURE: 1609 -1064.09 15.7606 -39.2555 -4.45333 -1217.4 109.387 -12.8905 97.8282 -1506.09 ENERGY: 1609 504.3283 4840.6812 12740.3553 40.0964 -234116.7036 9500.6686 46.3314 0.0000 0.0000 -206444.2423 0.0000 -206444.2423 -206444.2423 0.0000 10888.1256 -1262.5299 942428.8637 10888.1256 -1262.5299 LINE MINIMIZER BRACKET: DX 0.00108833 0.00012091 DU -19.5657 0.254442 DUDX -35889.5 -38.163 3958 PRESSURE: 1610 11134.5 67.9323 31.9167 68.1215 11438.4 106.417 25.6215 100.389 10091.7 GPRESSURE: 1610 -1064.65 15.1374 -39.3302 -5.07477 -1216.41 109.157 -12.6442 97.5557 -1506.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 502.6275 4840.4562 12740.3824 40.0892 -234114.8152 9500.4268 46.3330 0.0000 0.0000 -206444.5002 0.0000 -206444.5002 -206444.5002 0.0000 10888.1849 -1262.3690 942428.8637 10888.1849 -1262.3690 LINE MINIMIZER BRACKET: DX 1.2091e-05 0.000108819 DU -0.00344448 0.257887 DUDX -38.163 361.439 3958 PRESSURE: 1611 11134.5 67.9105 31.9232 68.1006 11438.4 106.407 25.6263 100.377 10091.7 GPRESSURE: 1611 -1064.65 15.1117 -39.3274 -5.10046 -1216.38 109.149 -12.6309 97.5475 -1506.04 ENERGY: 1611 502.5789 4840.4503 12740.3832 40.0890 -234114.7144 9500.4229 46.3331 0.0000 0.0000 -206444.4570 0.0000 -206444.4570 -206444.4570 0.0000 10888.1925 -1262.3583 942428.8637 10888.1925 -1262.3583 LINE MINIMIZER BRACKET: DX 3.38082e-06 0.000108819 DU -0.043198 0.257887 DUDX 249.823 361.439 3958 PRESSURE: 1612 11134.5 67.9323 31.9166 68.1214 11438.4 106.417 25.6215 100.389 10091.7 GPRESSURE: 1612 -1064.65 15.1374 -39.3304 -5.07489 -1216.41 109.156 -12.6443 97.5557 -1506.05 ENERGY: 1612 502.6275 4840.4562 12740.3824 40.0892 -234114.8149 9500.4269 46.3330 0.0000 0.0000 -206444.4998 0.0000 -206444.4998 -206444.4998 0.0000 10888.1846 -1262.3694 942428.8637 10888.1846 -1262.3694 LINE MINIMIZER REDUCING GRADIENT FROM 36015.9 TO 36.0159 PRESSURE: 1613 11117.9 66.2747 21.7053 66.0471 11448 102.559 16.2653 96.9702 10097.8 GPRESSURE: 1613 -1080.36 10.337 -51.3345 -10.2781 -1205.38 102.202 -27.1416 92.6277 -1497.68 ENERGY: 1613 528.5566 4845.9725 12739.9508 40.7174 -234149.0885 9503.1200 46.3189 0.0000 0.0000 -206444.4524 0.0000 -206444.4524 -206444.4524 0.0000 10887.8754 -1261.1388 942428.8637 10887.8754 -1261.1388 LINE MINIMIZER BRACKET: DX 0 0.00229628 DU 0 0.0473946 DUDX -36015.9 -36015.9 36211.2 PRESSURE: 1614 11126.5 67.3104 26.783 67.2912 11444.3 104.315 20.9163 98.5062 10095.3 GPRESSURE: 1614 -1072.19 12.9297 -45.3663 -7.48497 -1209.89 105.533 -19.9361 94.9287 -1501.34 ENERGY: 1614 501.8834 4839.7303 12740.0475 40.2871 -234133.9204 9500.4695 46.3207 0.0000 0.0000 -206465.1820 0.0000 -206465.1820 -206465.1820 0.0000 10888.6865 -1261.1402 942428.8637 10888.6865 -1261.1402 LINE MINIMIZER BRACKET: DX 0.00114748 0.0011488 DU -20.6822 20.7296 DUDX -36015.9 -45.5301 36211.2 PRESSURE: 1615 11125.7 67.2206 26.2749 67.1794 11444.7 104.121 20.4502 98.3333 10095.6 GPRESSURE: 1615 -1072.98 12.6808 -45.9658 -7.75201 -1209.34 105.183 -20.6602 94.681 -1500.94 ENERGY: 1615 503.3164 4840.0407 12740.0271 40.3198 -234135.5957 9500.6111 46.3200 0.0000 0.0000 -206464.9607 0.0000 -206464.9607 -206464.9607 0.0000 10888.6627 -1261.0863 942428.8637 10888.6627 -1261.0863 LINE MINIMIZER BRACKET: DX 0.00114748 0.00011488 DU -20.6822 0.22124 DUDX -36015.9 -45.5301 3568.64 PRESSURE: 1616 11126.4 67.2946 26.734 67.273 11444.3 104.295 20.8694 98.488 10095.3 GPRESSURE: 1616 -1072.27 12.8976 -45.424 -7.51879 -1209.84 105.498 -20.0107 94.903 -1501.31 ENERGY: 1616 502.0143 4839.7582 12740.0453 40.2903 -234134.1118 9500.4714 46.3206 0.0000 0.0000 -206465.2117 0.0000 -206465.2117 -206465.2117 0.0000 10888.6795 -1261.1406 942428.8637 10888.6795 -1261.1406 LINE MINIMIZER BRACKET: DX 1.1488e-05 0.000103392 DU -0.0297325 0.250972 DUDX -45.5301 315.869 3568.64 PRESSURE: 1617 11126.4 67.2993 26.7393 67.2777 11444.3 104.294 20.8753 98.488 10095.3 GPRESSURE: 1617 -1072.26 12.9036 -45.4188 -7.51284 -1209.84 105.498 -20.0015 94.905 -1501.3 ENERGY: 1617 502.0011 4839.7553 12740.0456 40.2900 -234134.0653 9500.4816 46.3206 0.0000 0.0000 -206465.1711 0.0000 -206465.1711 -206465.1711 0.0000 10888.6870 -1261.1336 942428.8637 10888.6870 -1261.1336 LINE MINIMIZER BRACKET: DX 1.1488e-06 0.000103392 DU -0.040666 0.250972 DUDX 279.683 315.869 3568.64 PRESSURE: 1618 11126.4 67.2945 26.7338 67.2729 11444.3 104.295 20.8694 98.488 10095.3 GPRESSURE: 1618 -1072.27 12.8976 -45.4241 -7.51889 -1209.84 105.497 -20.0107 94.9029 -1501.31 ENERGY: 1618 502.0143 4839.7582 12740.0453 40.2903 -234134.1119 9500.4713 46.3206 0.0000 0.0000 -206465.2118 0.0000 -206465.2118 -206465.2118 0.0000 10888.6793 -1261.1408 942428.8637 10888.6793 -1261.1408 LINE MINIMIZER REDUCING GRADIENT FROM 33886.4 TO 33.8864 PRESSURE: 1619 11111.9 62.9753 31.5754 62.4767 11421.8 107.134 26.4148 101.738 10069.9 GPRESSURE: 1619 -1082.5 5.61314 -43.3301 -18.2415 -1228.62 112.162 -7.40617 102.117 -1528.17 ENERGY: 1619 531.8664 4845.4104 12739.7280 40.4540 -234173.2521 9504.7580 46.3427 0.0000 0.0000 -206464.6927 0.0000 -206464.6927 -206464.6927 0.0000 10867.8792 -1279.7618 942428.8637 10867.8792 -1279.7618 LINE MINIMIZER BRACKET: DX 0 0.00237784 DU 0 0.519148 DUDX -33886.4 -33886.4 34458.2 PRESSURE: 1620 11119.6 65.3703 29.1528 65.1117 11434 105.643 23.6373 100.041 10083.3 GPRESSURE: 1620 -1077.38 9.48298 -44.209 -12.2549 -1217.31 108.481 -13.6471 97.7045 -1513.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 503.3561 4839.0901 12739.8012 40.3241 -234155.4797 9501.3414 46.3267 0.0000 0.0000 -206485.2402 0.0000 -206485.2402 -206485.2402 0.0000 10878.9856 -1269.4712 942428.8637 10878.9856 -1269.4712 LINE MINIMIZER BRACKET: DX 0.00118131 0.00119653 DU -20.0284 20.5476 DUDX -33886.4 -45.143 34458.2 PRESSURE: 1621 11118.8 65.1532 29.3932 64.8717 11432.9 105.786 23.9139 100.205 10082 GPRESSURE: 1621 -1077.91 9.11773 -44.1088 -12.7934 -1218.27 108.814 -13.0168 98.0672 -1515.08 ENERGY: 1621 504.9781 4839.4049 12739.7860 40.3327 -234157.4460 9501.5634 46.3278 0.0000 0.0000 -206485.0531 0.0000 -206485.0531 -206485.0531 0.0000 10877.9288 -1270.4189 942428.8637 10877.9288 -1270.4189 LINE MINIMIZER BRACKET: DX 0.00118131 0.000119653 DU -20.0284 0.187133 DUDX -33886.4 -45.143 3394.4 PRESSURE: 1622 11119.5 65.3474 29.1748 65.0867 11433.9 105.66 23.6638 100.06 10083.2 GPRESSURE: 1622 -1077.44 9.44742 -44.2028 -12.3092 -1217.41 108.516 -13.5848 97.744 -1513.86 ENERGY: 1622 503.5060 4839.1184 12739.7996 40.3249 -234155.7090 9501.3607 46.3268 0.0000 0.0000 -206485.2726 0.0000 -206485.2726 -206485.2726 0.0000 10878.8761 -1269.5703 942428.8637 10878.8761 -1269.5703 LINE MINIMIZER BRACKET: DX 1.19653e-05 0.000107688 DU -0.0323651 0.219498 DUDX -45.143 298.767 3394.4 PRESSURE: 1623 11119.5 65.3509 29.1725 65.0897 11433.9 105.659 23.6611 100.059 10083.2 GPRESSURE: 1623 -1077.44 9.45015 -44.2035 -12.3016 -1217.4 108.514 -13.5913 97.7399 -1513.85 ENERGY: 1623 503.4908 4839.1156 12739.7998 40.3248 -234155.6855 9501.3550 46.3268 0.0000 0.0000 -206485.2727 0.0000 -206485.2727 -206485.2727 0.0000 10878.8853 -1269.5620 942428.8637 10878.8853 -1269.5620 LINE MINIMIZER BRACKET: DX 1.07688e-05 1.19653e-06 DU -0.0324398 7.47051e-05 DUDX -45.143 264.3 298.767 PRESSURE: 1624 11119.5 65.3538 29.1684 65.0939 11433.9 105.658 23.6561 100.058 10083.2 GPRESSURE: 1624 -1077.44 9.45508 -44.2059 -12.2958 -1217.39 108.511 -13.6007 97.7367 -1513.84 ENERGY: 1624 503.4773 4839.1130 12739.7999 40.3248 -234155.6847 9501.3517 46.3267 0.0000 0.0000 -206485.2912 0.0000 -206485.2912 -206485.2912 0.0000 10878.8927 -1269.5559 942428.8637 10878.8927 -1269.5559 LINE MINIMIZER BRACKET: DX 9.69192e-06 1.07688e-06 DU -0.0510272 0.0185874 DUDX -45.143 233.472 264.3 PRESSURE: 1625 11119.5 65.3551 29.166 65.095 11434 105.656 23.6526 100.055 10083.2 GPRESSURE: 1625 -1077.44 9.45803 -44.2067 -12.2922 -1217.39 108.508 -13.6079 97.7328 -1513.82 ENERGY: 1625 503.4651 4839.1107 12739.8001 40.3247 -234155.6539 9501.3470 46.3267 0.0000 0.0000 -206485.2797 0.0000 -206485.2797 -206485.2797 0.0000 10878.9013 -1269.5488 942428.8637 10878.9013 -1269.5488 LINE MINIMIZER BRACKET: DX 9.69192e-07 1.07688e-06 DU -0.0115547 0.0185874 DUDX 205.584 233.472 264.3 PRESSURE: 1626 11119.5 65.3538 29.1684 65.094 11433.9 105.658 23.6561 100.058 10083.2 GPRESSURE: 1626 -1077.44 9.45503 -44.2059 -12.2956 -1217.39 108.511 -13.6007 97.7368 -1513.84 ENERGY: 1626 503.4773 4839.1130 12739.7999 40.3248 -234155.6852 9501.3518 46.3267 0.0000 0.0000 -206485.2917 0.0000 -206485.2917 -206485.2917 0.0000 10878.8924 -1269.5562 942428.8637 10878.8924 -1269.5562 LINE MINIMIZER REDUCING GRADIENT FROM 37605.5 TO 37.6055 PRESSURE: 1627 11129.1 68.3993 41.7948 67.6288 11446.7 109.222 36.9326 103.944 10084.2 GPRESSURE: 1627 -1069.52 17.3218 -29.9095 -7.67396 -1202.63 115.965 5.60728 102.944 -1515.01 ENERGY: 1627 528.5000 4840.6287 12738.7731 40.0370 -234186.4435 9504.9224 46.3575 0.0000 0.0000 -206487.2248 0.0000 -206487.2248 -206487.2248 0.0000 10886.6492 -1262.3849 942428.8637 10886.6492 -1262.3849 PRESSURE: 1628 11136.1 69.3372 54.6549 68.0579 11452.2 113.905 50.4426 108.949 10082.1 GPRESSURE: 1628 -1063.78 23.2457 -15.4686 -4.91247 -1194.15 124.299 25.0953 109.144 -1518.46 ENERGY: 1628 655.8982 4867.5197 12738.3950 40.2417 -234201.8052 9519.9083 46.4232 0.0000 0.0000 -206333.4191 0.0000 -206333.4191 -206333.4191 0.0000 10890.1229 -1258.7972 942428.8637 10890.1229 -1258.7972 LINE MINIMIZER BRACKET: DX 0.00210164 0.00210164 DU -1.93308 153.806 DUDX -37605.5 35910.8 110733 PRESSURE: 1629 11124.8 67.1867 35.6155 66.6656 11441.4 107.348 30.4358 101.913 10084.1 GPRESSURE: 1629 -1073.04 13.7374 -36.8933 -9.68216 -1208.99 112.236 -3.78744 100.275 -1514.1 ENERGY: 1629 503.5272 4836.7083 12739.1929 40.1147 -234173.3063 9501.8872 46.3381 0.0000 0.0000 -206505.5379 0.0000 -206505.5379 -206505.5379 0.0000 10883.4511 -1265.3765 942428.8637 10883.4511 -1265.3765 LINE MINIMIZER BRACKET: DX 0.00107706 0.00102458 DU -20.2461 18.3131 DUDX -37605.5 -81.1205 35910.8 PRESSURE: 1630 11125.3 67.3327 36.2274 66.7863 11442 107.521 31.0794 102.102 10084.2 GPRESSURE: 1630 -1072.67 14.1215 -36.2006 -9.46131 -1208.29 112.597 -2.85598 100.528 -1514.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 504.9302 4836.8281 12739.1440 40.1016 -234174.7963 9502.0692 46.3397 0.0000 0.0000 -206505.3834 0.0000 -206505.3834 -206505.3834 0.0000 10883.8142 -1265.0412 942428.8637 10883.8142 -1265.0412 LINE MINIMIZER BRACKET: DX 0.00107706 0.000102458 DU -20.2461 0.154466 DUDX -37605.5 -81.1205 3504.13 PRESSURE: 1631 11124.9 67.2081 35.6735 66.6837 11441.4 107.366 30.4979 101.933 10084.1 GPRESSURE: 1631 -1073.01 13.7825 -36.8268 -9.65428 -1208.93 112.273 -3.69787 100.302 -1514.1 ENERGY: 1631 503.6566 4836.7175 12739.1880 40.1133 -234173.4748 9501.8997 46.3383 0.0000 0.0000 -206505.5614 0.0000 -206505.5614 -206505.5614 0.0000 10883.4844 -1265.3465 942428.8637 10883.4844 -1265.3465 LINE MINIMIZER BRACKET: DX 1.02458e-05 9.22121e-05 DU -0.0235371 0.178004 DUDX -81.1205 277.26 3504.13 PRESSURE: 1632 11124.9 67.2032 35.6683 66.6792 11441.4 107.365 30.492 101.931 10084.1 GPRESSURE: 1632 -1073 13.7761 -36.8337 -9.65964 -1208.94 112.27 -3.70695 100.3 -1514.1 ENERGY: 1632 503.6435 4836.7166 12739.1885 40.1134 -234173.4605 9501.8998 46.3382 0.0000 0.0000 -206505.5604 0.0000 -206505.5604 -206505.5604 0.0000 10883.4822 -1265.3474 942428.8637 10883.4822 -1265.3474 LINE MINIMIZER BRACKET: DX 1.02458e-06 9.22121e-05 DU -0.00100074 0.178004 DUDX 241.337 277.26 3504.13 PRESSURE: 1633 11124.9 67.2081 35.6735 66.6838 11441.4 107.366 30.4979 101.933 10084.1 GPRESSURE: 1633 -1073.01 13.7826 -36.8268 -9.65422 -1208.93 112.273 -3.69787 100.302 -1514.1 ENERGY: 1633 503.6566 4836.7175 12739.1880 40.1133 -234173.4746 9501.8997 46.3383 0.0000 0.0000 -206505.5612 0.0000 -206505.5612 -206505.5612 0.0000 10883.4842 -1265.3467 942428.8637 10883.4842 -1265.3467 LINE MINIMIZER REDUCING GRADIENT FROM 36243.5 TO 36.2435 PRESSURE: 1634 11102.8 68.5927 24.0068 67.6579 11425.8 103.812 19.617 98.7195 10082.3 GPRESSURE: 1634 -1106.26 18.2764 -49.1933 -6.34903 -1232.16 107.562 -20.4364 93.8656 -1522.93 ENERGY: 1634 519.1710 4849.1012 12738.3047 40.4820 -234213.2593 9508.0904 46.3972 0.0000 0.0000 -206511.7128 0.0000 -206511.7128 -206511.7128 0.0000 10870.2785 -1287.1160 942428.8637 10870.2785 -1287.1160 PRESSURE: 1635 11079 68.9007 12.7464 67.5552 11405 101.276 9.14265 96.5251 10076.1 GPRESSURE: 1635 -1141.17 21.6732 -61.2253 -3.99146 -1260.71 103.701 -36.7032 88.4276 -1534.97 ENERGY: 1635 624.3795 4887.7274 12738.2347 41.7225 -234237.9051 9526.0039 46.4927 0.0000 0.0000 -206373.3444 0.0000 -206373.3444 -206373.3444 0.0000 10853.3796 -1312.2831 942428.8637 10853.3796 -1312.2831 LINE MINIMIZER BRACKET: DX 0.00213849 0.00213849 DU -6.15162 138.368 DUDX -36243.5 30691.6 99037.1 PRESSURE: 1636 11113.1 68.1017 29.2967 67.3543 11433.6 105.304 24.5477 100.056 10083.7 GPRESSURE: 1636 -1090.8 16.3707 -43.5691 -7.73258 -1220.84 109.617 -12.8295 96.6705 -1518.45 ENERGY: 1636 500.9599 4840.1856 12738.6081 40.2053 -234196.9480 9503.9359 46.3657 0.0000 0.0000 -206526.6875 0.0000 -206526.6875 -206526.6875 0.0000 10876.8109 -1276.6975 942428.8637 10876.8109 -1276.6975 LINE MINIMIZER BRACKET: DX 0.00116087 0.000977614 DU -21.1263 14.9747 DUDX -36243.5 -70.6542 30691.6 PRESSURE: 1637 11112.1 68.1523 28.7642 67.387 11432.9 105.145 24.052 99.9119 10083.6 GPRESSURE: 1637 -1092.34 16.5624 -44.136 -7.59472 -1221.93 109.404 -13.5914 96.3781 -1518.87 ENERGY: 1637 501.9379 4840.8302 12738.5701 40.2248 -234198.7237 9504.2399 46.3685 0.0000 0.0000 -206526.5523 0.0000 -206526.5523 -206526.5523 0.0000 10876.1883 -1277.7119 942428.8637 10876.1883 -1277.7119 LINE MINIMIZER BRACKET: DX 0.00116087 9.77614e-05 DU -21.1263 0.135159 DUDX -36243.5 -70.6542 2992.35 PRESSURE: 1638 11113 68.1047 29.2477 67.3552 11433.6 105.289 24.5018 100.044 10083.7 GPRESSURE: 1638 -1090.95 16.3857 -43.6233 -7.72163 -1220.95 109.596 -12.9026 96.6442 -1518.49 ENERGY: 1638 501.0493 4840.2476 12738.6042 40.2072 -234197.1319 9503.9671 46.3660 0.0000 0.0000 -206526.6905 0.0000 -206526.6905 -206526.6905 0.0000 10876.7498 -1276.7979 942428.8637 10876.7498 -1276.7979 LINE MINIMIZER BRACKET: DX 9.77614e-06 8.79853e-05 DU -0.00303283 0.138192 DUDX -70.6542 235.45 2992.35 PRESSURE: 1639 11113 68.1067 29.2546 67.3573 11433.6 105.294 24.508 100.048 10083.7 GPRESSURE: 1639 -1090.92 16.386 -43.6152 -7.72204 -1220.93 109.604 -12.8893 96.652 -1518.48 ENERGY: 1639 501.0298 4840.2342 12738.6050 40.2068 -234197.1073 9503.9612 46.3659 0.0000 0.0000 -206526.7043 0.0000 -206526.7043 -206526.7043 0.0000 10876.7613 -1276.7777 942428.8637 10876.7613 -1276.7777 LINE MINIMIZER BRACKET: DX 7.66703e-06 2.10911e-06 DU -0.0168239 0.0137911 DUDX -70.6542 169.456 235.45 PRESSURE: 1640 11113.1 68.1004 29.2592 67.3517 11433.6 105.293 24.5111 100.047 10083.7 GPRESSURE: 1640 -1092.18 17.2289 -42.5819 -7.48421 -1220.17 109.074 -11.6283 95.8225 -1518.62 TIMING: 1640 CPU: 6.8299, 0.00397644/step Wall: 6.8299, 0.00397644/step, 0.000397644 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 501.0228 4840.2293 12738.6053 40.2067 -234197.0535 9503.9556 46.3659 0.0000 0.0000 -206526.6679 0.0000 -206526.6679 -206526.6679 0.0000 10876.7706 -1276.9906 942428.8637 10876.7706 -1276.9906 LINE MINIMIZER BRACKET: DX 7.66703e-07 2.10911e-06 DU -0.0364094 0.0137911 DUDX 145.517 169.456 235.45 PRESSURE: 1641 11113 68.1059 29.2544 67.3574 11433.6 105.294 24.5078 100.048 10083.7 GPRESSURE: 1641 -1092.2 17.2373 -42.5866 -7.47667 -1220.19 109.075 -11.6348 95.8205 -1518.62 ENERGY: 1641 501.0298 4840.2342 12738.6050 40.2068 -234197.1030 9503.9611 46.3659 0.0000 0.0000 -206526.7001 0.0000 -206526.7001 -206526.7001 0.0000 10876.7612 -1277.0027 942428.8637 10876.7612 -1277.0027 LINE MINIMIZER REDUCING GRADIENT FROM 31808.7 TO 31.8087 PRESSURE: 1642 11146 61.0262 23.0471 59.8605 11457.6 117.364 19.1284 112.523 10087.2 GPRESSURE: 1642 -1061.37 11.5141 -52.6892 -14.0481 -1200.44 123.218 -17.0565 111.232 -1519.69 ENERGY: 1642 533.4444 4845.5865 12738.1657 40.1094 -234225.9878 9507.5506 46.4508 0.0000 0.0000 -206514.6805 0.0000 -206514.6805 -206514.6805 0.0000 10896.9432 -1260.5013 942428.8637 10896.9432 -1260.5013 LINE MINIMIZER BRACKET: DX 0 0.0023994 DU 0 12.0196 DUDX -31808.7 -31808.7 41924.9 PRESSURE: 1643 11127.8 65.3146 26.5949 64.3863 11445 110.413 22.2065 105.342 10085.6 GPRESSURE: 1643 -1078.42 15.0118 -46.9258 -10.0816 -1210.75 115.088 -13.9677 102.371 -1518.74 ENERGY: 1643 499.9427 4839.2671 12738.3337 40.0855 -234211.3576 9504.1476 46.3984 0.0000 0.0000 -206543.1829 0.0000 -206543.1829 -206543.1829 0.0000 10886.1649 -1269.3023 942428.8637 10886.1649 -1269.3023 LINE MINIMIZER BRACKET: DX 0.00103647 0.00136293 DU -16.4828 28.5024 DUDX -31808.7 -57.408 41924.9 PRESSURE: 1644 11129.7 64.918 26.2395 63.966 11446.4 111.096 21.8978 106.048 10085.8 GPRESSURE: 1644 -1076.65 14.6926 -47.5032 -10.4513 -1209.62 115.891 -14.2787 103.242 -1518.81 ENERGY: 1644 501.5077 4839.5109 12738.3072 40.0784 -234213.0519 9504.3192 46.4031 0.0000 0.0000 -206542.9254 0.0000 -206542.9254 -206542.9254 0.0000 10887.3172 -1268.3608 942428.8637 10887.3172 -1268.3608 LINE MINIMIZER BRACKET: DX 0.00103647 0.000136293 DU -16.4828 0.25745 DUDX -31808.7 -57.408 4128.31 PRESSURE: 1645 11128 65.276 26.5588 64.345 11445.1 110.483 22.1748 105.413 10085.7 GPRESSURE: 1645 -1078.24 14.9813 -46.984 -10.1182 -1210.65 115.17 -14.0007 102.458 -1518.76 ENERGY: 1645 500.0813 4839.2876 12738.3309 40.0847 -234211.5813 9504.1535 46.3988 0.0000 0.0000 -206543.2445 0.0000 -206543.2445 -206543.2445 0.0000 10886.2727 -1269.2155 942428.8637 10886.2727 -1269.2155 LINE MINIMIZER BRACKET: DX 1.36293e-05 0.000122664 DU -0.0616368 0.319087 DUDX -57.408 361.151 4128.31 PRESSURE: 1646 11128 65.281 26.5632 64.3501 11445.1 110.478 22.1788 105.409 10085.7 GPRESSURE: 1646 -1078.26 14.9838 -46.9783 -10.1135 -1210.65 115.165 -13.9955 102.454 -1518.76 ENERGY: 1646 500.0673 4839.2855 12738.3312 40.0847 -234211.5458 9504.1560 46.3988 0.0000 0.0000 -206543.2223 0.0000 -206543.2223 -206543.2223 0.0000 10886.2654 -1269.2217 942428.8637 10886.2654 -1269.2217 LINE MINIMIZER BRACKET: DX 1.36293e-06 0.000122664 DU -0.0221524 0.319087 DUDX 319.21 361.151 4128.31 PRESSURE: 1647 11128 65.276 26.5588 64.345 11445.1 110.483 22.1748 105.413 10085.7 GPRESSURE: 1647 -1078.24 14.9813 -46.984 -10.1182 -1210.65 115.17 -14.0007 102.458 -1518.76 ENERGY: 1647 500.0813 4839.2876 12738.3309 40.0847 -234211.5813 9504.1535 46.3988 0.0000 0.0000 -206543.2446 0.0000 -206543.2446 -206543.2446 0.0000 10886.2726 -1269.2156 942428.8637 10886.2726 -1269.2156 LINE MINIMIZER REDUCING GRADIENT FROM 34409.8 TO 34.4098 PRESSURE: 1648 11121.7 66.9992 33.6363 65.6024 11429.1 108.455 30.0393 103.835 10103.6 GPRESSURE: 1648 -1089.41 20.9959 -41.3394 -5.71366 -1231.73 115.032 0.625111 101.312 -1502.35 ENERGY: 1648 523.9192 4842.1301 12737.5126 39.6107 -234250.9071 9511.2870 46.4729 0.0000 0.0000 -206549.9745 0.0000 -206549.9745 -206549.9745 0.0000 10884.7695 -1274.4959 942428.8637 10884.7695 -1274.4959 PRESSURE: 1649 11113.6 67.7117 40.9271 65.8508 11408.7 106.973 38.1162 102.801 10118 GPRESSURE: 1649 -1102.18 26.1089 -35.4736 -2.14266 -1256.74 115.235 15.5509 100.573 -1488.39 ENERGY: 1649 633.0238 4869.2984 12737.4339 39.5877 -234275.3981 9530.3288 46.5795 0.0000 0.0000 -206419.1461 0.0000 -206419.1461 -206419.1461 0.0000 10880.0994 -1282.4360 942428.8637 10880.0994 -1282.4360 LINE MINIMIZER BRACKET: DX 0.00217258 0.00217258 DU -6.72998 130.828 DUDX -34409.8 28376.7 92350.6 PRESSURE: 1650 11124.8 66.3509 30.4272 65.1647 11436.9 109.304 26.4756 104.481 10096 GPRESSURE: 1650 -1084.13 18.4028 -43.9016 -7.59092 -1221.69 115.064 -5.99882 101.77 -1509.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 502.6115 4837.8439 12737.7899 39.7684 -234234.9658 9506.7200 46.4355 0.0000 0.0000 -206563.7966 0.0000 -206563.7966 -206563.7966 0.0000 10885.8839 -1271.7354 942428.8637 10885.8839 -1271.7354 LINE MINIMIZER BRACKET: DX 0.0011932 0.000979379 DU -20.552 13.8221 DUDX -34409.8 -60.3452 28376.7 PRESSURE: 1651 11124.5 66.4312 30.7462 65.2247 11436.1 109.215 26.8296 104.412 10096.8 GPRESSURE: 1651 -1084.63 18.6757 -43.6468 -7.38656 -1222.66 115.059 -5.33897 101.723 -1508.67 ENERGY: 1651 503.9621 4838.0502 12737.7554 39.7485 -234236.6920 9507.0717 46.4389 0.0000 0.0000 -206563.6652 0.0000 -206563.6652 -206563.6652 0.0000 10885.8000 -1271.9879 942428.8637 10885.8000 -1271.9879 LINE MINIMIZER BRACKET: DX 0.0011932 9.79379e-05 DU -20.552 0.131404 DUDX -34409.8 -60.3452 2772.73 PRESSURE: 1652 11124.8 66.3612 30.4586 65.1725 11436.8 109.292 26.5092 104.471 10096 GPRESSURE: 1652 -1084.17 18.4327 -43.8777 -7.56944 -1221.79 115.06 -5.93379 101.763 -1509.32 ENERGY: 1652 502.7388 4837.8623 12737.7864 39.7663 -234235.1085 9506.7525 46.4358 0.0000 0.0000 -206563.7663 0.0000 -206563.7663 -206563.7663 0.0000 10885.8771 -1271.7592 942428.8637 10885.8771 -1271.7592 LINE MINIMIZER BRACKET: DX 0.0011932 9.79379e-06 DU -20.552 0.0302858 DUDX -34409.8 -60.3452 222.897 PRESSURE: 1653 11124.8 66.3535 30.4301 65.1672 11436.9 109.304 26.4787 104.482 10096 GPRESSURE: 1653 -1084.13 18.4075 -43.9001 -7.58676 -1221.7 115.065 -5.99202 101.772 -1509.39 ENERGY: 1653 502.6242 4837.8457 12737.7895 39.7682 -234234.9912 9506.7246 46.4355 0.0000 0.0000 -206563.8034 0.0000 -206563.8034 -206563.8034 0.0000 10885.8812 -1271.7398 942428.8637 10885.8812 -1271.7398 LINE MINIMIZER BRACKET: DX 9.79379e-07 8.81441e-06 DU -0.00685257 0.0371383 DUDX -60.3452 -32.1188 222.897 LINE MINIMIZER REDUCING GRADIENT FROM 33678.9 TO 33.6789 PRESSURE: 1654 11124.2 63.895 28.2248 62.2964 11464.7 105.75 25.0741 101.423 10073.8 GPRESSURE: 1654 -1081.54 16.6181 -46.7473 -10.3917 -1190.73 109.158 -8.16418 91.6394 -1536.13 ENERGY: 1654 523.5397 4841.4458 12736.3342 40.3116 -234270.2775 9515.8785 46.5208 0.0000 0.0000 -206566.2470 0.0000 -206566.2470 -206566.2470 0.0000 10887.5716 -1269.4679 942428.8637 10887.5716 -1269.4679 PRESSURE: 1655 11120.4 59.9014 26.5615 57.8909 11488.1 103.654 24.2136 99.821 10048.2 GPRESSURE: 1655 -1081.35 13.431 -49.0491 -14.5455 -1163.41 104.78 -9.69021 83.0493 -1565.55 ENERGY: 1655 636.8607 4870.6263 12735.6514 41.4795 -234290.6398 9537.2856 46.6539 0.0000 0.0000 -206422.0824 0.0000 -206422.0824 -206422.0824 0.0000 10885.5608 -1270.1023 942428.8637 10885.5608 -1270.1023 LINE MINIMIZER BRACKET: DX 0.00222687 0.00222687 DU -2.44353 144.165 DUDX -33678.9 31629.9 98168.1 PRESSURE: 1656 11124.9 65.2889 29.2259 63.8898 11451.9 107.294 25.6878 102.728 10085 GPRESSURE: 1656 -1082.45 17.6742 -45.4347 -8.84828 -1205.19 111.841 -7.19027 96.3465 -1522.84 ENERGY: 1656 501.9226 4836.4963 12736.9416 39.9708 -234255.0854 9510.0483 46.4736 0.0000 0.0000 -206583.2322 0.0000 -206583.2322 -206583.2322 0.0000 10887.2517 -1270.1619 942428.8637 10887.2517 -1270.1619 LINE MINIMIZER BRACKET: DX 0.00115077 0.00107611 DU -19.4287 16.9852 DUDX -33678.9 -66.8952 31629.9 PRESSURE: 1657 11124.9 65.1716 29.1155 63.7526 11453.2 107.125 25.6165 102.583 10083.9 GPRESSURE: 1657 -1082.33 17.5882 -45.576 -8.9831 -1203.71 111.559 -7.29844 95.861 -1524.14 ENERGY: 1657 503.1146 4836.7216 12736.8728 39.9983 -234256.7448 9510.5069 46.4778 0.0000 0.0000 -206583.0528 0.0000 -206583.0528 -206583.0528 0.0000 10887.3254 -1270.0593 942428.8637 10887.3254 -1270.0593 LINE MINIMIZER BRACKET: DX 0.00115077 0.000107611 DU -19.4287 0.179406 DUDX -33678.9 -66.8952 3090.26 PRESSURE: 1658 11124.9 65.2741 29.2127 63.8722 11452 107.276 25.6795 102.711 10084.9 GPRESSURE: 1658 -1082.44 17.661 -45.4529 -8.86641 -1205.04 111.812 -7.20286 96.2964 -1522.97 ENERGY: 1658 502.0321 4836.5162 12736.9346 39.9735 -234255.2536 9510.0936 46.4740 0.0000 0.0000 -206583.2296 0.0000 -206583.2296 -206583.2296 0.0000 10887.2607 -1270.1502 942428.8637 10887.2607 -1270.1502 LINE MINIMIZER BRACKET: DX 0.00115077 1.07611e-05 DU -19.4287 0.00260654 DUDX -33678.9 -66.8952 248.687 PRESSURE: 1659 11124.9 65.2917 29.223 63.8917 11451.9 107.294 25.6863 102.728 10085 GPRESSURE: 1659 -1082.45 17.6758 -45.438 -8.8482 -1205.18 111.839 -7.19176 96.3439 -1522.85 ENERGY: 1659 501.9343 4836.4985 12736.9408 39.9711 -234255.0944 9510.0515 46.4736 0.0000 0.0000 -206583.2245 0.0000 -206583.2245 -206583.2245 0.0000 10887.2550 -1270.1589 942428.8637 10887.2550 -1270.1589 LINE MINIMIZER BRACKET: DX 0.00115077 1.16439e-06 DU -19.4287 0.00766223 DUDX -33678.9 -66.8952 -32.8437 PRESSURE: 1660 11124.9 65.2892 29.2257 63.8893 11451.9 107.295 25.6873 102.728 10085 GPRESSURE: 1660 -1080.06 17.3539 -45.1276 -9.61443 -1206.82 113.983 -6.96245 96.7238 -1521.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 501.9226 4836.4964 12736.9416 39.9708 -234255.0860 9510.0485 46.4736 0.0000 0.0000 -206583.2325 0.0000 -206583.2325 -206583.2325 0.0000 10887.2523 -1269.4792 942428.8637 10887.2523 -1269.4792 LINE MINIMIZER REDUCING GRADIENT FROM 31305.3 TO 31.3053 PRESSURE: 1661 11098.4 59.6955 18.5425 57.9072 11425.6 108.677 15.6818 104.549 10082.6 GPRESSURE: 1661 -1104.55 13.783 -54.9038 -14.7191 -1234 117.053 -19.3611 97.229 -1522.52 ENERGY: 1661 526.5253 4848.7220 12736.0275 40.6162 -234298.2366 9520.3619 46.5641 0.0000 0.0000 -206579.4195 0.0000 -206579.4195 -206579.4195 0.0000 10868.8436 -1287.0232 942428.8637 10868.8436 -1287.0232 LINE MINIMIZER BRACKET: DX 0 0.00238266 DU 0 3.81307 DUDX -31305.3 -31305.3 34646.1 PRESSURE: 1662 11112.8 62.8384 24.1169 61.2532 11440 107.782 20.902 103.425 10084.4 GPRESSURE: 1662 -1091.18 15.8441 -49.799 -11.8512 -1219.17 115.282 -12.8836 96.8086 -1521.64 ENERGY: 1662 500.8435 4838.9502 12736.4181 40.1848 -234277.4827 9513.5640 46.5125 0.0000 0.0000 -206601.0096 0.0000 -206601.0096 -206601.0096 0.0000 10879.0747 -1277.3297 942428.8637 10879.0747 -1277.3297 LINE MINIMIZER BRACKET: DX 0.00113339 0.00124927 DU -17.777 21.5901 DUDX -31305.3 -36.0993 34646.1 PRESSURE: 1663 11111.4 62.5416 23.5608 60.9365 11438.6 107.851 20.3808 103.517 10084.2 GPRESSURE: 1663 -1092.47 15.6531 -50.3071 -12.1224 -1220.6 115.442 -13.5297 96.828 -1521.69 ENERGY: 1663 502.1450 4839.5930 12736.3702 40.2187 -234279.7118 9514.0979 46.5173 0.0000 0.0000 -206600.7697 0.0000 -206600.7697 -206600.7697 0.0000 10878.1073 -1278.2520 942428.8637 10878.1073 -1278.2520 LINE MINIMIZER BRACKET: DX 0.00113339 0.000124927 DU -17.777 0.239868 DUDX -31305.3 -36.0993 3421.32 PRESSURE: 1664 11112.7 62.8061 24.0608 61.2192 11439.9 107.785 20.8487 103.429 10084.4 GPRESSURE: 1664 -1091.3 15.8218 -49.8517 -11.8803 -1219.31 115.297 -12.9507 96.803 -1521.64 ENERGY: 1664 500.9610 4839.0112 12736.4132 40.1881 -234277.6808 9513.6201 46.5130 0.0000 0.0000 -206600.9742 0.0000 -206600.9742 -206600.9742 0.0000 10878.9843 -1277.4158 942428.8637 10878.9843 -1277.4158 LINE MINIMIZER BRACKET: DX 0.00113339 1.24927e-05 DU -17.777 0.0353676 DUDX -31305.3 -36.0993 309.361 PRESSURE: 1665 11112.8 62.834 24.1131 61.2492 11440 107.78 20.8984 103.423 10084.4 GPRESSURE: 1665 -1091.19 15.8396 -49.8022 -11.8532 -1219.19 115.282 -12.8882 96.8052 -1521.64 ENERGY: 1665 500.8551 4838.9563 12736.4176 40.1851 -234277.5064 9513.5684 46.5126 0.0000 0.0000 -206601.0113 0.0000 -206601.0113 -206601.0113 0.0000 10879.0652 -1277.3393 942428.8637 10879.0652 -1277.3393 LINE MINIMIZER BRACKET: DX 1.24927e-06 1.12434e-05 DU -0.00168187 0.0370495 DUDX -36.0993 -1.46866 309.361 LINE MINIMIZER REDUCING GRADIENT FROM 33065.2 TO 33.0652 PRESSURE: 1666 11142.8 65.5257 29.2909 63.5208 11455.3 115.82 26.6718 111.915 10092.9 GPRESSURE: 1666 -1059.32 19.7872 -44.0498 -6.36923 -1204.01 125.208 -3.66544 107.948 -1511.72 ENERGY: 1666 526.8397 4841.0762 12735.8850 40.1325 -234312.7437 9525.1039 46.6017 0.0000 0.0000 -206597.1046 0.0000 -206597.1046 -206597.1046 0.0000 10897.0276 -1258.3496 942428.8637 10897.0276 -1258.3496 LINE MINIMIZER BRACKET: DX 0 0.00224682 DU 0 3.90666 DUDX -33065.2 -33065.2 36701.9 PRESSURE: 1667 11127.7 64.3022 26.5874 62.5183 11448 111.557 23.6557 107.416 10088.9 GPRESSURE: 1667 -1075.52 17.8842 -47.0479 -9.06548 -1211.4 119.956 -8.48329 102.063 -1516.56 ENERGY: 1667 500.2906 4836.8047 12736.0750 40.0861 -234296.1905 9517.6824 46.5501 0.0000 0.0000 -206618.7016 0.0000 -206618.7016 -206618.7016 0.0000 10888.1729 -1267.8234 942428.8637 10888.1729 -1267.8234 LINE MINIMIZER BRACKET: DX 0.00106729 0.00117953 DU -17.6903 21.597 DUDX -33065.2 -33.2718 36701.9 PRESSURE: 1668 11129.3 64.4498 26.8594 62.6436 11448.8 111.979 23.9589 107.86 10089.3 GPRESSURE: 1668 -1073.84 18.0996 -46.7476 -8.7734 -1210.6 120.477 -7.99632 102.647 -1516.04 ENERGY: 1668 501.6611 4836.9183 12736.0471 40.0834 -234298.0259 9518.2821 46.5547 0.0000 0.0000 -206618.4791 0.0000 -206618.4791 -206618.4791 0.0000 10889.1139 -1266.8284 942428.8637 10889.1139 -1266.8284 LINE MINIMIZER BRACKET: DX 0.00106729 0.000117953 DU -17.6903 0.222502 DUDX -33065.2 -33.2718 3628.51 PRESSURE: 1669 11127.8 64.3165 26.62 62.5296 11448 111.6 23.6909 107.46 10088.9 GPRESSURE: 1669 -1075.35 17.9064 -47.0117 -9.03942 -1211.31 120.01 -8.42825 102.12 -1516.51 ENERGY: 1669 500.4148 4836.8129 12736.0721 40.0858 -234296.3744 9517.7388 46.5505 0.0000 0.0000 -206618.6994 0.0000 -206618.6994 -206618.6994 0.0000 10888.2667 -1267.7238 942428.8637 10888.2667 -1267.7238 LINE MINIMIZER BRACKET: DX 0.00106729 1.17953e-05 DU -17.6903 0.00221364 DUDX -33065.2 -33.2718 332.744 PRESSURE: 1670 11127.7 64.3072 26.5936 62.5228 11448 111.564 23.6625 107.422 10088.9 GPRESSURE: 1670 -1075.5 17.8907 -47.0413 -9.05977 -1211.39 119.964 -8.47425 102.071 -1516.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 500.3029 4836.8055 12736.0747 40.0861 -234296.2095 9517.6929 46.5501 0.0000 0.0000 -206618.6972 0.0000 -206618.6972 -206618.6972 0.0000 10888.1839 -1267.8118 942428.8637 10888.1839 -1267.8118 LINE MINIMIZER BRACKET: DX 0.00106729 1.17953e-06 DU -17.6903 0.00434275 DUDX -33065.2 -33.2718 3.29646 LINE MINIMIZER REDUCING GRADIENT FROM 32686.9 TO 32.6869 PRESSURE: 1671 11102.7 55.2509 31.8286 53.0199 11438.7 106.339 29.5034 102.676 10082 GPRESSURE: 1671 -1106.64 6.53761 -44.9205 -18.9191 -1225.43 112.871 0.273166 96.8314 -1529.75 ENERGY: 1671 523.9318 4841.7818 12735.1707 40.3362 -234350.2555 9534.9121 46.6543 0.0000 0.0000 -206627.4685 0.0000 -206627.4685 -206627.4685 0.0000 10874.4755 -1287.2779 942428.8637 10874.4755 -1287.2779 PRESSURE: 1672 11074.3 44.603 37.2566 41.927 11426.4 102.131 35.5381 98.9467 10071.9 GPRESSURE: 1672 -1140.4 -6.30483 -42.5093 -30.3791 -1241.48 106.752 9.2573 92.5298 -1544.93 ENERGY: 1672 629.0841 4868.9544 12734.8934 40.9853 -234387.6237 9564.0880 46.7897 0.0000 0.0000 -206502.8287 0.0000 -206502.8287 -206502.8287 0.0000 10857.5699 -1308.9378 942428.8637 10857.5699 -1308.9378 LINE MINIMIZER BRACKET: DX 0.0022769 0.0022769 DU -8.77127 124.64 DUDX -32686.9 25235.8 84452.2 PRESSURE: 1673 11114 59.38 29.5315 57.3433 11443.2 108.49 26.9445 104.62 10085.4 GPRESSURE: 1673 -1092.77 11.6488 -45.8815 -14.4415 -1219.04 115.841 -3.54767 98.9976 -1523.73 ENERGY: 1673 503.6911 4836.9012 12735.4863 40.1793 -234328.7958 9526.1068 46.6053 0.0000 0.0000 -206639.8259 0.0000 -206639.8259 -206639.8259 0.0000 10880.8596 -1278.5129 942428.8637 10880.8596 -1278.5129 LINE MINIMIZER BRACKET: DX 0.00128922 0.00098768 DU -21.1286 12.3574 DUDX -32686.9 -38.3303 25235.8 PRESSURE: 1674 11112.9 58.9853 29.7552 56.9289 11442.7 108.264 27.1935 104.413 10085.1 GPRESSURE: 1674 -1094.14 11.1548 -45.7916 -14.8692 -1219.65 115.533 -3.17417 98.7697 -1524.32 ENERGY: 1674 505.0256 4837.2014 12735.4495 40.1916 -234331.0622 9526.8914 46.6099 0.0000 0.0000 -206639.6927 0.0000 -206639.6927 -206639.6927 0.0000 10880.2477 -1279.3713 942428.8637 10880.2477 -1279.3713 LINE MINIMIZER BRACKET: DX 0.00128922 9.8768e-05 DU -21.1286 0.133177 DUDX -32686.9 -38.3303 2478.22 PRESSURE: 1675 11113.9 59.3456 29.5522 57.3065 11443.1 108.463 26.9666 104.594 10085.4 GPRESSURE: 1675 -1092.92 11.6039 -45.8734 -14.4797 -1219.09 115.807 -3.5144 98.969 -1523.79 ENERGY: 1675 503.8176 4836.9293 12735.4826 40.1805 -234329.0277 9526.1772 46.6057 0.0000 0.0000 -206639.8348 0.0000 -206639.8348 -206639.8348 0.0000 10880.7970 -1278.6006 942428.8637 10880.7970 -1278.6006 LINE MINIMIZER BRACKET: DX 9.8768e-06 8.88912e-05 DU -0.00888998 0.142067 DUDX -38.3303 213.326 2478.22 PRESSURE: 1676 11113.9 59.3471 29.5511 57.3085 11443.1 108.465 26.9654 104.596 10085.4 GPRESSURE: 1676 -1092.9 11.6068 -45.8748 -14.4781 -1219.09 115.808 -3.51753 98.9735 -1523.79 ENERGY: 1676 503.8049 4836.9265 12735.4829 40.1804 -234329.0030 9526.1724 46.6057 0.0000 0.0000 -206639.8302 0.0000 -206639.8302 -206639.8302 0.0000 10880.8038 -1278.5915 942428.8637 10880.8038 -1278.5915 LINE MINIMIZER BRACKET: DX 9.8768e-07 8.88912e-05 DU -0.00460267 0.142067 DUDX 188.011 213.326 2478.22 PRESSURE: 1677 11113.9 59.3456 29.5522 57.3065 11443.1 108.463 26.9667 104.594 10085.4 GPRESSURE: 1677 -1092.92 11.604 -45.8734 -14.4797 -1219.09 115.807 -3.51435 98.9689 -1523.79 ENERGY: 1677 503.8176 4836.9293 12735.4826 40.1805 -234329.0280 9526.1772 46.6057 0.0000 0.0000 -206639.8350 0.0000 -206639.8350 -206639.8350 0.0000 10880.7969 -1278.6007 942428.8637 10880.7969 -1278.6007 LINE MINIMIZER REDUCING GRADIENT FROM 37063.3 TO 37.0633 PRESSURE: 1678 11156 67.9093 26.8012 65.4426 11486.8 107.876 24.8113 104.492 10099 GPRESSURE: 1678 -1054.77 22.5456 -50.94 -5.00422 -1179.58 116.618 -8.53624 94.8915 -1515.91 ENERGY: 1678 518.7408 4839.9934 12734.5884 40.2316 -234364.8622 9537.1334 46.7324 0.0000 0.0000 -206647.4422 0.0000 -206647.4422 -206647.4422 0.0000 10913.9594 -1250.0856 942428.8637 10913.9594 -1250.0856 PRESSURE: 1679 11193.7 75.2942 24.1357 72.3992 11528.1 107.574 22.742 104.675 10109.6 GPRESSURE: 1679 -1020.22 32.4074 -55.9907 3.23695 -1141.2 117.734 -13.6238 91.0712 -1510.05 ENERGY: 1679 617.2707 4864.5201 12734.3205 40.8035 -234383.5893 9559.9123 46.8938 0.0000 0.0000 -206519.8684 0.0000 -206519.8684 -206519.8684 0.0000 10943.7807 -1223.8238 942428.8637 10943.7807 -1223.8238 LINE MINIMIZER BRACKET: DX 0.00201183 0.00201183 DU -7.60718 127.574 DUDX -37063.3 29629.5 97489.4 PRESSURE: 1680 11137.9 64.2654 28.0111 61.9882 11467.8 108.104 25.757 104.505 10093.4 GPRESSURE: 1680 -1070.85 18.0048 -47.1875 -8.7593 -1195.36 117.049 -5.38938 99.1464 -1521.45 TIMING: 1680 CPU: 6.99004, 0.00400366/step Wall: 6.99004, 0.00400366/step, 0.00035588 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 501.8104 4835.9724 12734.9084 40.1451 -234351.0680 9530.9437 46.6720 0.0000 0.0000 -206660.6161 0.0000 -206660.6161 -206660.6161 0.0000 10899.7056 -1262.5545 942428.8637 10899.7056 -1262.5545 LINE MINIMIZER BRACKET: DX 0.00111976 0.000892074 DU -20.7811 13.1739 DUDX -37063.3 -75.4604 29629.5 PRESSURE: 1681 11139.8 64.643 27.8912 62.3469 11469.7 108.082 25.6631 104.505 10094 GPRESSURE: 1681 -1069.17 18.4881 -47.4096 -8.34035 -1193.62 117.09 -5.61028 98.9736 -1521.12 ENERGY: 1681 502.7637 4836.1839 12734.8709 40.1491 -234352.6010 9531.4637 46.6777 0.0000 0.0000 -206660.4920 0.0000 -206660.4920 -206660.4920 0.0000 10901.1612 -1261.3017 942428.8637 10901.1612 -1261.3017 LINE MINIMIZER BRACKET: DX 0.00111976 8.92074e-05 DU -20.7811 0.124161 DUDX -37063.3 -75.4604 2884.65 PRESSURE: 1682 11138.1 64.3096 28.0051 62.0302 11468 108.106 25.7541 104.509 10093.5 GPRESSURE: 1682 -1070.68 18.0601 -47.2037 -8.70929 -1195.19 117.057 -5.40533 99.1348 -1521.42 ENERGY: 1682 501.8983 4835.9916 12734.9046 40.1454 -234351.2414 9530.9954 46.6726 0.0000 0.0000 -206660.6335 0.0000 -206660.6335 -206660.6335 0.0000 10899.8494 -1262.4311 942428.8637 10899.8494 -1262.4311 LINE MINIMIZER BRACKET: DX 8.92074e-06 8.02866e-05 DU -0.0174234 0.141584 DUDX -75.4604 220.394 2884.65 PRESSURE: 1683 11138.1 64.2978 27.9974 62.0191 11468 108.107 25.7458 104.511 10093.5 GPRESSURE: 1683 -1070.7 18.0473 -47.2106 -8.72288 -1195.21 117.057 -5.41186 99.1381 -1521.42 ENERGY: 1683 501.8894 4835.9897 12734.9050 40.1454 -234351.2370 9530.9934 46.6725 0.0000 0.0000 -206660.6416 0.0000 -206660.6416 -206660.6416 0.0000 10899.8357 -1262.4428 942428.8637 10899.8357 -1262.4428 LINE MINIMIZER BRACKET: DX 8.02866e-06 8.92074e-07 DU -0.0255134 0.00808997 DUDX -75.4604 190.901 220.394 PRESSURE: 1684 11138.1 64.296 28.0023 62.0171 11468 108.109 25.7501 104.513 10093.5 GPRESSURE: 1684 -1070.71 18.0446 -47.2033 -8.72487 -1195.22 117.059 -5.40655 99.1405 -1521.42 ENERGY: 1684 501.8815 4835.9880 12734.9053 40.1454 -234351.1870 9530.9886 46.6725 0.0000 0.0000 -206660.6059 0.0000 -206660.6059 -206660.6059 0.0000 10899.8269 -1262.4498 942428.8637 10899.8269 -1262.4498 LINE MINIMIZER BRACKET: DX 8.02866e-07 8.92074e-07 DU -0.0357448 0.00808997 DUDX 164.084 190.901 220.394 PRESSURE: 1685 11138.1 64.2979 27.9976 62.019 11468 108.107 25.7458 104.511 10093.5 GPRESSURE: 1685 -1070.7 18.0474 -47.2104 -8.72294 -1195.21 117.057 -5.41184 99.1382 -1521.42 ENERGY: 1685 501.8894 4835.9897 12734.9050 40.1454 -234351.2371 9530.9934 46.6725 0.0000 0.0000 -206660.6417 0.0000 -206660.6417 -206660.6417 0.0000 10899.8354 -1262.4431 942428.8637 10899.8354 -1262.4431 LINE MINIMIZER REDUCING GRADIENT FROM 35361.8 TO 35.3618 PRESSURE: 1686 11114.9 60.1385 23.651 57.4404 11444.9 105.802 21.9939 102.763 10100 GPRESSURE: 1686 -1102.09 19.3251 -50.3767 -8.45036 -1227.35 116.976 -12.6756 94.1351 -1519.69 ENERGY: 1686 526.0124 4845.5293 12734.3907 39.7779 -234395.9810 9548.8851 46.8186 0.0000 0.0000 -206654.5670 0.0000 -206654.5670 -206654.5670 0.0000 10886.6127 -1283.0436 942428.8637 10886.6127 -1283.0436 LINE MINIMIZER BRACKET: DX 0 0.00211838 DU 0 6.07474 DUDX -35361.8 -35361.8 41265.3 PRESSURE: 1687 11128.2 62.6703 26.0259 60.1973 11457.9 107.002 24.0499 103.663 10096.9 GPRESSURE: 1687 -1084.48 18.9191 -48.6623 -8.29498 -1209.62 116.988 -8.74031 96.7992 -1520.31 ENERGY: 1687 499.8598 4837.0968 12734.5725 39.9028 -234374.0900 9537.8954 46.7340 0.0000 0.0000 -206678.0287 0.0000 -206678.0287 -206678.0287 0.0000 10894.3433 -1271.4682 942428.8637 10894.3433 -1271.4682 LINE MINIMIZER BRACKET: DX 0.00097974 0.00113864 DU -17.387 23.4617 DUDX -35361.8 -54.6298 41265.3 PRESSURE: 1688 11127 62.446 25.7868 59.9502 11456.7 106.885 23.8421 103.575 10097.3 GPRESSURE: 1688 -1086.16 18.9878 -48.8382 -8.28201 -1211.34 116.99 -9.13923 96.539 -1520.2 ENERGY: 1688 501.0970 4837.5933 12734.5445 39.8827 -234376.4446 9538.8469 46.7418 0.0000 0.0000 -206677.7384 0.0000 -206677.7384 -206677.7384 0.0000 10893.6408 -1272.5684 942428.8637 10893.6408 -1272.5684 LINE MINIMIZER BRACKET: DX 0.00097974 0.000113864 DU -17.387 0.290301 DUDX -35361.8 -54.6298 4062.7 PRESSURE: 1689 11128.1 62.645 25.9988 60.1701 11457.8 106.993 24.0249 103.657 10097 GPRESSURE: 1689 -1084.65 18.9225 -48.6836 -8.29469 -1209.79 116.991 -8.78553 96.7767 -1520.29 ENERGY: 1689 499.9697 4837.1430 12734.5696 39.9007 -234374.2942 9537.9883 46.7347 0.0000 0.0000 -206677.9880 0.0000 -206677.9880 -206677.9880 0.0000 10894.2777 -1271.5744 942428.8637 10894.2777 -1271.5744 LINE MINIMIZER BRACKET: DX 0.00097974 1.13864e-05 DU -17.387 0.040695 DUDX -35361.8 -54.6298 357.023 PRESSURE: 1690 11128.2 62.6703 26.0229 60.197 11457.9 107.003 24.0466 103.665 10096.9 GPRESSURE: 1690 -1084.5 18.922 -48.6635 -8.29355 -1209.64 116.991 -8.747 96.8002 -1520.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 499.8707 4837.1014 12734.5722 39.9026 -234374.0993 9537.9051 46.7340 0.0000 0.0000 -206678.0133 0.0000 -206678.0133 -206678.0133 0.0000 10894.3372 -1271.4786 942428.8637 10894.3372 -1271.4786 LINE MINIMIZER BRACKET: DX 0.00097974 1.13864e-06 DU -17.387 0.0154296 DUDX -35361.8 -54.6298 -13.3473 PRESSURE: 1691 11128.2 62.6703 26.0258 60.1972 11457.9 107.002 24.0499 103.663 10096.9 GPRESSURE: 1691 -1084.48 18.9191 -48.6624 -8.29502 -1209.61 116.988 -8.74028 96.7991 -1520.31 ENERGY: 1691 499.8598 4837.0968 12734.5725 39.9028 -234374.0904 9537.8954 46.7340 0.0000 0.0000 -206678.0291 0.0000 -206678.0291 -206678.0291 0.0000 10894.3441 -1271.4675 942428.8637 10894.3441 -1271.4675 LINE MINIMIZER REDUCING GRADIENT FROM 30275.8 TO 30.2758 PRESSURE: 1692 11140.1 60.5164 32.0588 57.6043 11476.5 106.265 30.5828 103.444 10087.9 GPRESSURE: 1692 -1069.59 14.6699 -42.4668 -12.4081 -1186.71 112.14 -0.0173646 98.9567 -1528.7 ENERGY: 1692 523.8847 4835.4075 12733.0960 39.5134 -234416.1125 9556.3583 46.8788 0.0000 0.0000 -206680.9738 0.0000 -206680.9738 -206680.9738 0.0000 10901.5099 -1261.6694 942428.8637 10901.5099 -1261.6694 PRESSURE: 1693 11147.7 57.0536 38.3002 53.703 11492.4 105.931 37.3256 103.63 10073.9 GPRESSURE: 1693 -1058.71 9.24454 -36.2697 -17.8543 -1165.95 107.526 8.51606 101.372 -1541.18 ENERGY: 1693 635.0136 4861.2848 12732.4168 39.6220 -234440.9208 9586.6152 47.0517 0.0000 0.0000 -206538.9167 0.0000 -206538.9167 -206538.9167 0.0000 10904.6721 -1255.2781 942428.8637 10904.6721 -1255.2781 LINE MINIMIZER BRACKET: DX 0.00246757 0.00246757 DU -2.94475 142.057 DUDX -30275.8 27997.8 87349.8 PRESSURE: 1694 11135 61.7031 29.1396 59.002 11467.9 106.581 27.4239 103.512 10092.9 GPRESSURE: 1694 -1076.2 16.8416 -45.4349 -10.2787 -1197.38 114.45 -4.17721 97.8936 -1524.11 ENERGY: 1694 501.5371 4832.7519 12733.7045 39.6376 -234398.0801 9546.1532 46.8059 0.0000 0.0000 -206697.4901 0.0000 -206697.4901 -206697.4901 0.0000 10898.6124 -1265.8974 942428.8637 10898.6124 -1265.8974 LINE MINIMIZER BRACKET: DX 0.00128422 0.00118334 DU -19.461 16.5163 DUDX -30275.8 -73.7893 27997.8 PRESSURE: 1695 11135.5 61.6012 29.4294 58.8785 11468.8 106.544 27.7383 103.501 10092.5 GPRESSURE: 1695 -1075.49 16.6389 -45.1379 -10.4741 -1196.29 114.217 -3.75822 97.997 -1524.52 ENERGY: 1695 502.8724 4832.7306 12733.6354 39.6200 -234400.0257 9547.0597 46.8129 0.0000 0.0000 -206697.2947 0.0000 -206697.2947 -206697.2947 0.0000 10898.9502 -1265.4323 942428.8637 10898.9502 -1265.4323 LINE MINIMIZER BRACKET: DX 0.00128422 0.000118334 DU -19.461 0.195353 DUDX -30275.8 -73.7893 2722.15 PRESSURE: 1696 11135 61.6933 29.1674 58.9907 11468 106.575 27.4538 103.509 10092.9 GPRESSURE: 1696 -1076.13 16.8221 -45.4056 -10.2973 -1197.27 114.426 -4.13789 97.902 -1524.15 ENERGY: 1696 501.6616 4832.7469 12733.6975 39.6358 -234398.2785 9546.2383 46.8066 0.0000 0.0000 -206697.4919 0.0000 -206697.4919 -206697.4919 0.0000 10898.6456 -1265.8513 942428.8637 10898.6456 -1265.8513 LINE MINIMIZER BRACKET: DX 1.18334e-05 0.000106501 DU -0.00187644 0.197229 DUDX -73.7893 205.766 2722.15 PRESSURE: 1697 11135 61.6974 29.1601 58.9941 11468 106.571 27.4457 103.503 10092.9 GPRESSURE: 1697 -1076.15 16.828 -45.4127 -10.2916 -1197.31 114.425 -4.14805 97.8935 -1524.15 ENERGY: 1697 501.6262 4832.7482 12733.6994 39.6363 -234398.2588 9546.2211 46.8064 0.0000 0.0000 -206697.5210 0.0000 -206697.5210 -206697.5210 0.0000 10898.6340 -1265.8665 942428.8637 10898.6340 -1265.8665 LINE MINIMIZER BRACKET: DX 8.49187e-06 3.34158e-06 DU -0.0309823 0.0291058 DUDX -73.7893 126.701 205.766 PRESSURE: 1698 11135 61.6961 29.1585 58.9935 11468 106.574 27.4436 103.507 10092.9 GPRESSURE: 1698 -1076.15 16.8275 -45.4162 -10.2908 -1197.31 114.432 -4.15 97.8962 -1524.14 ENERGY: 1698 501.6173 4832.7486 12733.6999 39.6364 -234398.2262 9546.2111 46.8063 0.0000 0.0000 -206697.5065 0.0000 -206697.5065 -206697.5065 0.0000 10898.6344 -1265.8673 942428.8637 10898.6344 -1265.8673 LINE MINIMIZER BRACKET: DX 8.49187e-07 3.34158e-06 DU -0.0145052 0.0291058 DUDX 106.735 126.701 205.766 PRESSURE: 1699 11135 61.6975 29.1601 58.9941 11468 106.571 27.4456 103.503 10092.9 GPRESSURE: 1699 -1076.15 16.8281 -45.4127 -10.2915 -1197.31 114.424 -4.14815 97.8934 -1524.15 ENERGY: 1699 501.6262 4832.7482 12733.6994 39.6363 -234398.2585 9546.2211 46.8064 0.0000 0.0000 -206697.5208 0.0000 -206697.5208 -206697.5208 0.0000 10898.6339 -1265.8666 942428.8637 10898.6339 -1265.8666 LINE MINIMIZER REDUCING GRADIENT FROM 31501.9 TO 31.5019 PRESSURE: 1700 11120.4 44.5934 28.5613 41.5394 11450.7 104.106 27.258 101.471 10097.6 GPRESSURE: 1700 -1093.56 -0.624381 -45.1573 -31.9716 -1218 112.419 -1.09658 99.9828 -1517.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 528.6870 4842.7538 12732.0893 39.8299 -234449.4426 9561.7568 46.9484 0.0000 0.0000 -206697.3773 0.0000 -206697.3773 -206697.3773 0.0000 10889.5729 -1276.1964 942428.8637 10889.5729 -1276.1964 LINE MINIMIZER BRACKET: DX 0 0.00234163 DU 0 0.143499 DUDX -31501.9 -31501.9 31760 PRESSURE: 1701 11128.5 53.3483 28.9015 50.4704 11459.8 105.395 27.392 102.543 10095.7 GPRESSURE: 1701 -1085.21 7.22099 -44.6193 -21.3593 -1209.71 113.272 -2.20793 98.5441 -1519.8 ENERGY: 1701 503.2888 4834.7541 12732.8133 39.6681 -234425.9243 9552.5876 46.8727 0.0000 0.0000 -206715.9396 0.0000 -206715.9396 -206715.9396 0.0000 10894.6608 -1271.5743 942428.8637 10894.6608 -1271.5743 LINE MINIMIZER BRACKET: DX 0.00116854 0.00117309 DU -18.4188 18.5623 DUDX -31501.9 -45.1891 31760 PRESSURE: 1702 11127.8 52.4847 28.8657 49.59 11458.9 105.273 27.3767 102.443 10095.9 GPRESSURE: 1702 -1086 6.44948 -44.6737 -22.4087 -1210.53 113.195 -2.09527 98.6944 -1519.5 ENERGY: 1702 504.7596 4835.2833 12732.7334 39.6784 -234428.5312 9553.3764 46.8799 0.0000 0.0000 -206715.8200 0.0000 -206715.8200 -206715.8200 0.0000 10894.1954 -1272.0065 942428.8637 10894.1954 -1272.0065 LINE MINIMIZER BRACKET: DX 0.00116854 0.000117309 DU -18.4188 0.119582 DUDX -31501.9 -45.1891 3124.2 PRESSURE: 1703 11128.4 53.2601 28.9029 50.3799 11459.7 105.38 27.3944 102.53 10095.7 GPRESSURE: 1703 -1085.29 7.14299 -44.619 -21.4683 -1209.79 113.264 -2.19331 98.556 -1519.76 ENERGY: 1703 503.4252 4834.8043 12732.8052 39.6691 -234426.1768 9552.6606 46.8735 0.0000 0.0000 -206715.9388 0.0000 -206715.9388 -206715.9388 0.0000 10894.6147 -1271.6173 942428.8637 10894.6147 -1271.6173 LINE MINIMIZER BRACKET: DX 0.00116854 1.17309e-05 DU -18.4188 0.000796173 DUDX -31501.9 -45.1891 271.418 PRESSURE: 1704 11128.5 53.3287 28.8986 50.4502 11459.8 105.392 27.3904 102.542 10095.7 GPRESSURE: 1704 -1085.24 7.20228 -44.6221 -21.3831 -1209.74 113.27 -2.20747 98.5471 -1519.79 ENERGY: 1704 503.3159 4834.7641 12732.8117 39.6683 -234426.0118 9552.5944 46.8729 0.0000 0.0000 -206715.9846 0.0000 -206715.9846 -206715.9846 0.0000 10894.6458 -1271.5897 942428.8637 10894.6458 -1271.5897 LINE MINIMIZER BRACKET: DX 2.34438e-06 9.38649e-06 DU -0.0449672 0.0457634 DUDX -45.1891 17.8362 271.418 LINE MINIMIZER REDUCING GRADIENT FROM 38527.8 TO 38.5278 PRESSURE: 1705 11161.2 62.2971 25.4622 59.0905 11485 102.684 24.3194 100.222 10097.2 GPRESSURE: 1705 -1054.15 23.6607 -47.6041 -9.81133 -1181.51 114.452 -7.42455 96.8532 -1521.85 ENERGY: 1705 517.8452 4838.4774 12731.6853 40.0215 -234468.8116 9569.7171 47.0270 0.0000 0.0000 -206724.0380 0.0000 -206724.0380 -206724.0380 0.0000 10914.4776 -1252.5064 942428.8637 10914.4776 -1252.5064 PRESSURE: 1706 11188.9 69.9247 21.9516 66.3896 11507.8 100.014 21.1746 97.9418 10096.4 GPRESSURE: 1706 -1027.21 38.7607 -50.7781 0.306953 -1154.42 115.574 -13.0349 95.094 -1524.91 ENERGY: 1706 615.3595 4862.5647 12731.1431 40.7791 -234493.5139 9599.1900 47.2123 0.0000 0.0000 -206597.2653 0.0000 -206597.2653 -206597.2653 0.0000 10931.0158 -1235.5136 942428.8637 10931.0158 -1235.5136 LINE MINIMIZER BRACKET: DX 0.00194232 0.00194232 DU -8.05344 126.773 DUDX -38527.8 30374.9 100505 PRESSURE: 1707 11147.5 58.5091 26.9931 55.4466 11474.2 103.878 25.6898 101.245 10096.9 GPRESSURE: 1707 -1067.28 16.5697 -46.2539 -14.7368 -1193.75 113.954 -5.07354 97.6124 -1520.77 ENERGY: 1707 501.2302 4834.3206 12732.1094 39.8158 -234452.1802 9560.7843 46.9554 0.0000 0.0000 -206736.9644 0.0000 -206736.9644 -206736.9644 0.0000 10906.1957 -1260.6005 942428.8637 10906.1957 -1260.6005 LINE MINIMIZER BRACKET: DX 0.0010878 0.000854513 DU -20.9799 12.9264 DUDX -38527.8 -72.5572 30374.9 PRESSURE: 1708 11148.9 58.898 26.837 55.8216 11475.3 103.758 25.5492 101.14 10097 GPRESSURE: 1708 -1065.93 17.2871 -46.3917 -14.2348 -1192.5 114.005 -5.30783 97.5339 -1520.86 ENERGY: 1708 502.1689 4834.5582 12732.0620 39.8328 -234453.9784 9561.5904 46.9623 0.0000 0.0000 -206736.8039 0.0000 -206736.8039 -206736.8039 0.0000 10907.0648 -1259.7605 942428.8637 10907.0648 -1259.7605 LINE MINIMIZER BRACKET: DX 0.0010878 8.54513e-05 DU -20.9799 0.160523 DUDX -38527.8 -72.5572 2961.37 PRESSURE: 1709 11147.6 58.5485 26.9749 55.4853 11474.3 103.864 25.6728 101.234 10096.9 GPRESSURE: 1709 -1067.15 16.6418 -46.2697 -14.6857 -1193.62 113.957 -5.10041 97.605 -1520.78 ENERGY: 1709 501.3169 4834.3426 12732.1046 39.8174 -234452.3926 9560.8648 46.9561 0.0000 0.0000 -206736.9903 0.0000 -206736.9903 -206736.9903 0.0000 10906.2801 -1260.5191 942428.8637 10906.2801 -1260.5191 LINE MINIMIZER BRACKET: DX 8.54513e-06 7.69062e-05 DU -0.0258182 0.186342 DUDX -72.5572 230.592 2961.37 PRESSURE: 1710 11147.6 58.545 26.9747 55.4817 11474.3 103.866 25.6731 101.236 10096.9 GPRESSURE: 1710 -1067.16 16.6345 -46.2707 -14.6896 -1193.63 113.958 -5.09823 97.6047 -1520.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 501.3081 4834.3404 12732.1051 39.8173 -234452.3310 9560.8590 46.9560 0.0000 0.0000 -206736.9451 0.0000 -206736.9451 -206736.9451 0.0000 10906.2778 -1260.5217 942428.8637 10906.2778 -1260.5217 LINE MINIMIZER BRACKET: DX 8.54513e-07 7.69062e-05 DU -0.0451716 0.186342 DUDX 200.309 230.592 2961.37 PRESSURE: 1711 11147.6 58.5483 26.9748 55.4853 11474.3 103.864 25.6727 101.234 10096.9 GPRESSURE: 1711 -1067.15 16.6416 -46.2698 -14.6857 -1193.62 113.957 -5.10046 97.605 -1520.78 ENERGY: 1711 501.3169 4834.3426 12732.1046 39.8174 -234452.3925 9560.8648 46.9561 0.0000 0.0000 -206736.9901 0.0000 -206736.9901 -206736.9901 0.0000 10906.2800 -1260.5192 942428.8637 10906.2800 -1260.5192 LINE MINIMIZER REDUCING GRADIENT FROM 36642.8 TO 36.6428 PRESSURE: 1712 11118.7 50.2434 21.3149 46.7647 11471.1 101.257 20.299 98.9174 10099.3 GPRESSURE: 1712 -1104.53 11.4635 -50.2883 -20.4775 -1200.1 110.926 -13.4775 96.1748 -1520.93 ENERGY: 1712 524.0176 4839.6076 12731.1506 39.9483 -234515.1417 9589.7382 47.1276 0.0000 0.0000 -206743.5518 0.0000 -206743.5518 -206743.5518 0.0000 10896.3768 -1275.1860 942428.8637 10896.3768 -1275.1860 PRESSURE: 1713 11085.8 40.9376 15.6534 37.0439 11466 98.8441 14.9244 96.7971 10097.1 GPRESSURE: 1713 -1144.38 5.26817 -54.2955 -27.2958 -1206.97 108.316 -22.0251 95.1885 -1524.17 ENERGY: 1713 631.4535 4868.5830 12730.9343 40.5359 -234558.0327 9632.2863 47.3319 0.0000 0.0000 -206606.9078 0.0000 -206606.9078 -206606.9078 0.0000 10883.0005 -1291.8407 942428.8637 10883.0005 -1291.8407 LINE MINIMIZER BRACKET: DX 0.00210273 0.00210273 DU -6.56164 136.644 DUDX -36642.8 30629.5 99732.1 PRESSURE: 1714 11132.4 54.1427 23.8954 50.8522 11472.9 102.422 22.7498 99.9503 10098.8 GPRESSURE: 1714 -1087.2 13.9375 -48.4496 -17.7203 -1197.06 112.261 -9.64481 96.7652 -1520.43 ENERGY: 1714 503.2424 4834.2852 12731.4920 39.8326 -234489.1211 9575.1090 47.0457 0.0000 0.0000 -206758.1141 0.0000 -206758.1141 -206758.1141 0.0000 10901.3477 -1268.2302 942428.8637 10901.3477 -1268.2302 LINE MINIMIZER BRACKET: DX 0.00114857 0.000954154 DU -21.124 14.5624 DUDX -36642.8 -105.344 30629.5 PRESSURE: 1715 11131 53.7646 23.6337 50.4555 11472.7 102.302 22.5012 99.8429 10098.9 GPRESSURE: 1715 -1088.91 13.7003 -48.6373 -17.9839 -1197.37 112.122 -10.0292 96.6999 -1520.45 ENERGY: 1715 504.5359 4834.5979 12731.4510 39.8399 -234491.8953 9576.4470 47.0536 0.0000 0.0000 -206757.9699 0.0000 -206757.9699 -206757.9699 0.0000 10900.8791 -1268.9102 942428.8637 10900.8791 -1268.9102 LINE MINIMIZER BRACKET: DX 0.00114857 9.54154e-05 DU -21.124 0.144185 DUDX -36642.8 -105.344 2951.36 PRESSURE: 1716 11132.2 54.1082 23.8685 50.8155 11472.9 102.412 22.7243 99.942 10098.8 GPRESSURE: 1716 -1087.38 13.9167 -48.4699 -17.7415 -1197.09 112.248 -9.68387 96.7614 -1520.43 ENERGY: 1716 503.3639 4834.3143 12731.4878 39.8333 -234489.4012 9575.2363 47.0465 0.0000 0.0000 -206758.1190 0.0000 -206758.1190 -206758.1190 0.0000 10901.2990 -1268.2998 942428.8637 10901.2990 -1268.2998 LINE MINIMIZER BRACKET: DX 9.54154e-06 8.58739e-05 DU -0.00490565 0.14909 DUDX -105.344 200.364 2951.36 PRESSURE: 1717 11132.3 54.1129 23.874 50.8208 11472.9 102.411 22.7292 99.9401 10098.8 GPRESSURE: 1717 -1087.35 13.9194 -48.4638 -17.7388 -1197.09 112.248 -9.67596 96.7591 -1520.43 ENERGY: 1717 503.3468 4834.3102 12731.4884 39.8332 -234489.3646 9575.2170 47.0463 0.0000 0.0000 -206758.1226 0.0000 -206758.1226 -206758.1226 0.0000 10901.3054 -1268.2904 942428.8637 10901.3054 -1268.2904 LINE MINIMIZER BRACKET: DX 8.2037e-06 1.33785e-06 DU -0.00844694 0.00354129 DUDX -105.344 157.442 200.364 PRESSURE: 1718 11132.3 54.1125 23.8736 50.8212 11472.9 102.413 22.7282 99.943 10098.8 GPRESSURE: 1718 -1087.34 13.9201 -48.4665 -17.7393 -1197.09 112.251 -9.67532 96.7633 -1520.43 ENERGY: 1718 503.3363 4834.3077 12731.4888 39.8331 -234489.3537 9575.2073 47.0463 0.0000 0.0000 -206758.1342 0.0000 -206758.1342 -206758.1342 0.0000 10901.3072 -1268.2872 942428.8637 10901.3072 -1268.2872 LINE MINIMIZER BRACKET: DX 7.38333e-06 8.2037e-07 DU -0.020044 0.011597 DUDX -105.344 131.219 157.442 PRESSURE: 1719 11132.3 54.1176 23.8808 50.8256 11472.9 102.414 22.7349 99.9443 10098.8 GPRESSURE: 1719 -1087.33 13.9221 -48.4594 -17.7355 -1197.09 112.252 -9.66882 96.7652 -1520.43 ENERGY: 1719 503.3269 4834.3054 12731.4891 39.8331 -234489.3351 9575.1955 47.0462 0.0000 0.0000 -206758.1389 0.0000 -206758.1389 -206758.1389 0.0000 10901.3106 -1268.2818 942428.8637 10901.3106 -1268.2818 LINE MINIMIZER BRACKET: DX 6.645e-06 7.38333e-07 DU -0.0247933 0.00474936 DUDX -105.344 107.442 131.219 PRESSURE: 1720 11132.3 54.1223 23.8807 50.8308 11472.9 102.417 22.7347 99.946 10098.8 GPRESSURE: 1720 -1087.28 12.4656 -47.8079 -17.0783 -1195.77 111.461 -8.84499 95.7329 -1519.9 TIMING: 1720 CPU: 7.14533, 0.00388206/step Wall: 7.14533, 0.00388206/step, 0.000301938 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 503.3184 4834.3034 12731.4894 39.8330 -234489.3070 9575.1858 47.0462 0.0000 0.0000 -206758.1308 0.0000 -206758.1308 -206758.1308 0.0000 10901.3154 -1267.6488 942428.8637 10901.3154 -1267.6488 LINE MINIMIZER BRACKET: DX 6.645e-07 7.38333e-07 DU -0.00810777 0.00474936 DUDX 86.2725 107.442 131.219 PRESSURE: 1721 11132.3 54.1178 23.881 50.8258 11472.9 102.415 22.7349 99.9443 10098.8 GPRESSURE: 1721 -1087.29 12.4622 -47.8061 -17.0834 -1195.78 111.461 -8.84601 95.7309 -1519.9 ENERGY: 1721 503.3269 4834.3054 12731.4891 39.8331 -234489.3354 9575.1957 47.0462 0.0000 0.0000 -206758.1390 0.0000 -206758.1390 -206758.1390 0.0000 10901.3101 -1267.6560 942428.8637 10901.3101 -1267.6560 LINE MINIMIZER REDUCING GRADIENT FROM 33186.3 TO 33.1863 PRESSURE: 1722 11182.8 50.2724 31.3293 46.6202 11493.5 99.9408 30.5231 97.6919 10103.8 GPRESSURE: 1722 -1038.9 4.95443 -40.2729 -23.5569 -1182.95 106.864 2.97879 99.7809 -1516.79 ENERGY: 1722 527.4612 4840.9236 12730.6039 39.9617 -234539.7404 9597.0622 47.2093 0.0000 0.0000 -206756.5185 0.0000 -206756.5185 -206756.5185 0.0000 10926.6822 -1246.2122 942428.8637 10926.6822 -1246.2122 LINE MINIMIZER BRACKET: DX 0 0.00237434 DU 0 1.62049 DUDX -33186.3 -33186.3 34701 PRESSURE: 1723 11157.8 52.401 27.5153 48.9331 11483.4 101.165 26.5352 98.8044 10101.8 GPRESSURE: 1723 -1062.89 8.96666 -44.1147 -20.084 -1189.15 109.191 -3.01953 97.6919 -1517.94 ENERGY: 1723 503.0248 4833.8657 12730.9483 39.8211 -234516.6232 9584.3655 47.1209 0.0000 0.0000 -206777.4770 0.0000 -206777.4770 -206777.4770 0.0000 10914.3668 -1256.6578 942428.8637 10914.3668 -1256.6578 LINE MINIMIZER BRACKET: DX 0.00116325 0.0012111 DU -19.338 20.9584 DUDX -33186.3 -52.6836 34701 PRESSURE: 1724 11160.4 52.2123 27.8878 48.7255 11484.5 101.036 26.9254 98.6853 10102.1 GPRESSURE: 1724 -1060.42 8.59282 -43.7355 -20.4078 -1188.51 108.953 -2.42184 97.8946 -1517.78 ENERGY: 1724 504.3327 4834.2267 12730.9038 39.8281 -234519.1870 9585.4890 47.1293 0.0000 0.0000 -206777.2774 0.0000 -206777.2774 -206777.2774 0.0000 10915.6521 -1255.5716 942428.8637 10915.6521 -1255.5716 LINE MINIMIZER BRACKET: DX 0.00116325 0.00012111 DU -19.338 0.199555 DUDX -33186.3 -52.6836 3409.88 PRESSURE: 1725 11158.1 52.3914 27.5534 48.9213 11483.5 101.15 26.5756 98.7889 10101.9 GPRESSURE: 1725 -1062.63 8.93955 -44.0755 -20.1089 -1189.09 109.164 -2.9583 97.7093 -1517.92 ENERGY: 1725 503.1442 4833.8984 12730.9438 39.8217 -234516.8564 9584.4797 47.1217 0.0000 0.0000 -206777.4470 0.0000 -206777.4470 -206777.4470 0.0000 10914.4999 -1256.5447 942428.8637 10914.4999 -1256.5447 LINE MINIMIZER BRACKET: DX 0.00116325 1.2111e-05 DU -19.338 0.0299406 DUDX -33186.3 -52.6836 293.185 PRESSURE: 1726 11157.9 52.3992 27.515 48.931 11483.4 101.163 26.5355 98.8015 10101.8 GPRESSURE: 1726 -1062.86 8.964 -44.1145 -20.0891 -1189.15 109.187 -3.01573 97.693 -1517.93 ENERGY: 1726 503.0366 4833.8689 12730.9479 39.8211 -234516.6415 9584.3767 47.1210 0.0000 0.0000 -206777.4693 0.0000 -206777.4693 -206777.4693 0.0000 10914.3822 -1256.6443 942428.8637 10914.3822 -1256.6443 LINE MINIMIZER BRACKET: DX 0.00116325 1.2111e-06 DU -19.338 0.00764952 DUDX -33186.3 -52.6836 -18.1588 PRESSURE: 1727 11157.8 52.4009 27.5154 48.9332 11483.4 101.166 26.5352 98.8044 10101.8 GPRESSURE: 1727 -1062.89 8.96663 -44.1147 -20.0839 -1189.15 109.191 -3.0195 97.6919 -1517.94 ENERGY: 1727 503.0248 4833.8657 12730.9483 39.8211 -234516.6229 9584.3654 47.1209 0.0000 0.0000 -206777.4767 0.0000 -206777.4767 -206777.4767 0.0000 10914.3675 -1256.6572 942428.8637 10914.3675 -1256.6572 LINE MINIMIZER REDUCING GRADIENT FROM 32536.5 TO 32.5365 PRESSURE: 1728 11132.2 35.9443 28.5348 32.1829 11467 103.335 27.9665 101.176 10082.4 GPRESSURE: 1728 -1092.92 -4.16151 -43.641 -31.3716 -1218.52 111.522 0.899287 105.67 -1543.89 ENERGY: 1728 531.1144 4851.1022 12730.1195 40.4411 -234580.6624 9613.1755 47.2996 0.0000 0.0000 -206767.4100 0.0000 -206767.4100 -206767.4100 0.0000 10893.8854 -1285.1119 942428.8637 10893.8854 -1285.1119 LINE MINIMIZER BRACKET: DX 0 0.00248952 DU 0 10.0667 DUDX -32536.5 -32536.5 40862.9 PRESSURE: 1729 11147.6 45.2671 28.0057 41.6685 11476.5 102.16 27.209 99.8889 10093.8 GPRESSURE: 1729 -1075.27 3.31094 -43.8409 -24.9397 -1201.98 110.253 -1.18382 101.247 -1529.03 ENERGY: 1729 501.1882 4837.8426 12730.4692 40.0048 -234547.8478 9595.6361 47.1951 0.0000 0.0000 -206795.5119 0.0000 -206795.5119 -206795.5119 0.0000 10905.9926 -1268.7606 942428.8637 10905.9926 -1268.7606 LINE MINIMIZER BRACKET: DX 0.00110716 0.00138236 DU -18.0352 28.1018 DUDX -32536.5 -60.4345 40862.9 PRESSURE: 1730 11146.2 44.3596 28.0641 40.7446 11475.6 102.282 27.2901 100.022 10092.8 GPRESSURE: 1730 -1076.92 2.58953 -43.8132 -25.5592 -1203.61 110.383 -0.962716 101.693 -1530.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 502.5722 4838.7522 12730.4218 40.0381 -234551.4185 9597.2110 47.2050 0.0000 0.0000 -206795.2183 0.0000 -206795.2183 -206795.2183 0.0000 10904.8667 -1270.3319 942428.8637 10904.8667 -1270.3319 LINE MINIMIZER BRACKET: DX 0.00110716 0.000138236 DU -18.0352 0.293624 DUDX -32536.5 -60.4345 4012.54 PRESSURE: 1731 11147.5 45.1772 28.0071 41.5771 11476.5 102.17 27.2123 99.8996 10093.7 GPRESSURE: 1731 -1075.43 3.24028 -43.8428 -25.0005 -1202.15 110.262 -1.16646 101.29 -1529.17 ENERGY: 1731 501.3105 4837.9294 12730.4643 40.0080 -234548.2199 9595.7945 47.1961 0.0000 0.0000 -206795.5170 0.0000 -206795.5170 -206795.5170 0.0000 10905.8816 -1268.9168 942428.8637 10905.8816 -1268.9168 LINE MINIMIZER BRACKET: DX 1.38236e-05 0.000124412 DU -0.00514709 0.298771 DUDX -60.4345 347.066 4012.54 PRESSURE: 1732 11147.5 45.2012 28.0064 41.6014 11476.5 102.168 27.2111 99.8952 10093.8 GPRESSURE: 1732 -1075.39 3.25987 -43.8437 -24.9825 -1202.12 110.26 -1.16964 101.278 -1529.14 ENERGY: 1732 501.2806 4837.9084 12730.4655 40.0072 -234548.1369 9595.7518 47.1959 0.0000 0.0000 -206795.5274 0.0000 -206795.5274 -206795.5274 0.0000 10905.9053 -1268.8818 942428.8637 10905.9053 -1268.8818 LINE MINIMIZER BRACKET: DX 1.04891e-05 3.33447e-06 DU -0.0155571 0.01041 DUDX -60.4345 248.682 347.066 PRESSURE: 1733 11147.5 45.2078 28.0053 41.6082 11476.5 102.169 27.21 99.8981 10093.8 GPRESSURE: 1733 -1075.38 3.26396 -43.8445 -24.9805 -1202.1 110.262 -1.17169 101.279 -1529.13 ENERGY: 1733 501.2713 4837.9018 12730.4659 40.0070 -234548.1005 9595.7436 47.1958 0.0000 0.0000 -206795.5151 0.0000 -206795.5151 -206795.5151 0.0000 10905.9160 -1268.8672 942428.8637 10905.9160 -1268.8672 LINE MINIMIZER BRACKET: DX 1.04891e-06 3.33447e-06 DU -0.012298 0.01041 DUDX 218.028 248.682 347.066 PRESSURE: 1734 11147.5 45.2012 28.0062 41.6014 11476.5 102.168 27.2111 99.8952 10093.8 GPRESSURE: 1734 -1075.39 3.25991 -43.8438 -24.9825 -1202.12 110.26 -1.16965 101.278 -1529.14 ENERGY: 1734 501.2806 4837.9084 12730.4655 40.0072 -234548.1373 9595.7518 47.1959 0.0000 0.0000 -206795.5278 0.0000 -206795.5278 -206795.5278 0.0000 10905.9051 -1268.8820 942428.8637 10905.9051 -1268.8820 LINE MINIMIZER REDUCING GRADIENT FROM 37496.5 TO 37.4965 PRESSURE: 1735 11159.5 63.1605 26.6675 59.2288 11505.6 105.146 26.2316 103.119 10096.4 GPRESSURE: 1735 -1065.73 24.8956 -44.6316 -1.8281 -1174.36 111.229 -4.20795 105.461 -1529.46 ENERGY: 1735 521.3462 4841.7921 12729.0899 40.1030 -234604.0330 9622.9900 47.3701 0.0000 0.0000 -206801.3416 0.0000 -206801.3416 -206801.3416 0.0000 10920.5218 -1256.5136 942428.8637 10920.5218 -1256.5136 PRESSURE: 1736 11165.2 80.2314 25.2123 75.966 11532.2 108.5 25.1347 106.716 10095.9 GPRESSURE: 1736 -1060.46 45.5335 -45.3826 20.6074 -1147.34 112.548 -7.38321 110.127 -1531.49 ENERGY: 1736 627.3858 4869.3977 12728.4029 40.7305 -234637.4545 9663.2398 47.5763 0.0000 0.0000 -206660.7215 0.0000 -206660.7215 -206660.7215 0.0000 10931.0726 -1246.4316 942428.8637 10931.0726 -1246.4316 LINE MINIMIZER BRACKET: DX 0.00207914 0.00207914 DU -5.81377 140.62 DUDX -37496.5 32131.2 103383 PRESSURE: 1737 11154.8 55.0167 27.3049 51.2376 11492.6 103.729 26.7038 101.591 10095.7 GPRESSURE: 1737 -1069.58 15.0693 -44.2615 -12.3791 -1186.97 110.742 -2.79053 103.474 -1529.05 ENERGY: 1737 501.4707 4837.0371 12729.6377 39.9929 -234581.0585 9608.9939 47.2860 0.0000 0.0000 -206816.6404 0.0000 -206816.6404 -206816.6404 0.0000 10914.3460 -1261.8687 942428.8637 10914.3460 -1261.8687 LINE MINIMIZER BRACKET: DX 0.00112279 0.000956342 DU -21.1126 15.2988 DUDX -37496.5 -80.4755 32131.2 PRESSURE: 1738 11155.3 55.8324 27.2439 52.0383 11493.9 103.873 26.6587 101.745 10095.8 GPRESSURE: 1738 -1069.15 16.0526 -44.2989 -11.3248 -1185.71 110.795 -2.93024 103.672 -1529.07 ENERGY: 1738 502.6411 4837.2856 12729.5764 39.9988 -234583.5832 9610.2735 47.2941 0.0000 0.0000 -206816.5137 0.0000 -206816.5137 -206816.5137 0.0000 10915.0031 -1261.3105 942428.8637 10915.0031 -1261.3105 LINE MINIMIZER BRACKET: DX 0.00112279 9.56342e-05 DU -21.1126 0.126659 DUDX -37496.5 -80.4755 3125.28 PRESSURE: 1739 11154.8 55.0997 27.2976 51.3193 11492.7 103.75 26.6989 101.612 10095.7 GPRESSURE: 1739 -1069.53 15.1682 -44.2671 -12.2722 -1186.85 110.756 -2.80358 103.498 -1529.05 ENERGY: 1739 501.5795 4837.0597 12729.6315 39.9934 -234581.3040 9609.1262 47.2868 0.0000 0.0000 -206816.6270 0.0000 -206816.6270 -206816.6270 0.0000 10914.4163 -1261.8083 942428.8637 10914.4163 -1261.8083 LINE MINIMIZER BRACKET: DX 0.00112279 9.56342e-06 DU -21.1126 0.0134322 DUDX -37496.5 -80.4755 239.83 PRESSURE: 1740 11154.8 55.025 27.3072 51.2448 11492.6 103.736 26.7065 101.597 10095.6 GPRESSURE: 1740 -1070.93 14.2431 -42.7347 -13.2041 -1182.82 111.895 -1.06078 102.406 -1526.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 501.4815 4837.0393 12729.6370 39.9929 -234581.1260 9609.0005 47.2860 0.0000 0.0000 -206816.6887 0.0000 -206816.6887 -206816.6887 0.0000 10914.3463 -1259.9610 942428.8637 10914.3463 -1259.9610 LINE MINIMIZER BRACKET: DX 9.56342e-07 8.60708e-06 DU -0.0483189 0.0617512 DUDX -80.4755 -48.6627 239.83 PRESSURE: 1741 11154.8 55.0309 27.3082 51.2513 11492.6 103.733 26.7079 101.594 10095.6 GPRESSURE: 1741 -1070.93 14.252 -42.7341 -13.1966 -1182.81 111.891 -1.05951 102.405 -1526.13 ENERGY: 1741 501.4912 4837.0413 12729.6365 39.9930 -234581.1448 9609.0113 47.2861 0.0000 0.0000 -206816.6854 0.0000 -206816.6854 -206816.6854 0.0000 10914.3521 -1259.9558 942428.8637 10914.3521 -1259.9558 LINE MINIMIZER BRACKET: DX 9.56342e-07 8.60708e-07 DU -0.0483189 0.00335424 DUDX -80.4755 -48.6627 -19.8838 PRESSURE: 1742 11154.8 55.0249 27.3075 51.2449 11492.6 103.736 26.7066 101.597 10095.6 GPRESSURE: 1742 -1070.93 14.243 -42.7344 -13.204 -1182.82 111.895 -1.06069 102.407 -1526.13 ENERGY: 1742 501.4815 4837.0393 12729.6370 39.9929 -234581.1252 9609.0004 47.2860 0.0000 0.0000 -206816.6880 0.0000 -206816.6880 -206816.6880 0.0000 10914.3462 -1259.9611 942428.8637 10914.3462 -1259.9611 LINE MINIMIZER REDUCING GRADIENT FROM 35677.9 TO 35.6779 PRESSURE: 1743 11158 30.9493 35.6736 26.861 11497.8 99.6329 35.4424 97.8375 10113.5 GPRESSURE: 1743 -1071.72 -14.3668 -35.2651 -39.1415 -1178.85 107.468 7.67104 100.899 -1509.87 ENERGY: 1743 520.0796 4840.5472 12728.1599 39.7372 -234639.5186 9634.5988 47.4497 0.0000 0.0000 -206828.9463 0.0000 -206828.9463 -206828.9463 0.0000 10923.1075 -1253.4786 942428.8637 10923.1075 -1253.4786 PRESSURE: 1744 11157.4 6.37484 44.2004 1.97604 11501.1 95.4216 44.3406 93.9685 10127.5 GPRESSURE: 1744 -1075.02 -43.3954 -27.5959 -65.2745 -1175.38 102.819 16.3953 99.3848 -1496.14 ENERGY: 1744 610.9006 4865.5213 12727.4116 39.8528 -234676.9585 9672.3161 47.6461 0.0000 0.0000 -206713.3100 0.0000 -206713.3100 -206713.3100 0.0000 10928.6570 -1248.8473 942428.8637 10928.6570 -1248.8473 LINE MINIMIZER BRACKET: DX 0.00211084 0.00211084 DU -12.2583 115.636 DUDX -35677.9 24218.3 85635.6 PRESSURE: 1745 11157.2 40.7318 32.2801 36.7683 11496 101.298 31.9006 99.3628 10106.8 GPRESSURE: 1745 -1071.05 -2.76704 -38.2985 -28.6366 -1180.34 109.281 4.14803 101.496 -1516.08 ENERGY: 1745 503.8922 4836.5535 12728.6679 39.7957 -234618.4763 9622.9575 47.3797 0.0000 0.0000 -206839.2298 0.0000 -206839.2298 -206839.2298 0.0000 10920.0024 -1255.8206 942428.8637 10920.0024 -1255.8206 LINE MINIMIZER BRACKET: DX 0.00125955 0.00085129 DU -22.5419 10.2836 DUDX -35677.9 -110.233 24218.3 PRESSURE: 1746 11157.3 39.7616 32.622 35.7861 11496.2 101.131 32.2576 99.209 10107.5 GPRESSURE: 1746 -1071.09 -3.91656 -37.9939 -29.6795 -1180.19 109.099 4.50557 101.433 -1515.43 ENERGY: 1746 504.9823 4836.7956 12728.6118 39.7872 -234620.7284 9624.0392 47.3865 0.0000 0.0000 -206839.1257 0.0000 -206839.1257 -206839.1257 0.0000 10920.3379 -1255.5708 942428.8637 10920.3379 -1255.5708 LINE MINIMIZER BRACKET: DX 0.00125955 8.5129e-05 DU -22.5419 0.1041 DUDX -35677.9 -110.233 2310.79 PRESSURE: 1747 11157.2 40.6323 32.315 36.6672 11496 101.276 31.9368 99.3424 10106.9 GPRESSURE: 1747 -1071.05 -2.88291 -38.2671 -28.7442 -1180.32 109.257 4.18682 101.484 -1516.01 ENERGY: 1747 503.9959 4836.5761 12728.6623 39.7949 -234618.6713 9623.0649 47.3804 0.0000 0.0000 -206839.1969 0.0000 -206839.1969 -206839.1969 0.0000 10920.0381 -1255.7934 942428.8637 10920.0381 -1255.7934 LINE MINIMIZER BRACKET: DX 0.00125955 8.5129e-06 DU -22.5419 0.0329911 DUDX -35677.9 -110.233 131.704 PRESSURE: 1748 11157.2 40.7221 32.2837 36.7586 11496 101.292 31.904 99.3556 10106.8 GPRESSURE: 1748 -1071.04 -2.77754 -38.2957 -28.6481 -1180.33 109.275 4.15262 101.488 -1516.07 ENERGY: 1748 503.9025 4836.5557 12728.6674 39.7957 -234618.4792 9622.9728 47.3798 0.0000 0.0000 -206839.2053 0.0000 -206839.2053 -206839.2053 0.0000 10920.0104 -1255.8136 942428.8637 10920.0104 -1255.8136 LINE MINIMIZER BRACKET: DX 0.00125955 8.5129e-07 DU -22.5419 0.0245244 DUDX -35677.9 -110.233 -86.1266 PRESSURE: 1749 11157.2 40.7317 32.2805 36.7682 11496 101.298 31.9007 99.3631 10106.8 GPRESSURE: 1749 -1071.05 -2.7672 -38.2983 -28.6367 -1180.34 109.281 4.1481 101.496 -1516.08 ENERGY: 1749 503.8922 4836.5535 12728.6679 39.7957 -234618.4763 9622.9576 47.3797 0.0000 0.0000 -206839.2297 0.0000 -206839.2297 -206839.2297 0.0000 10920.0034 -1255.8197 942428.8637 10920.0034 -1255.8197 LINE MINIMIZER REDUCING GRADIENT FROM 36219.9 TO 36.2199 PRESSURE: 1750 11194.7 49.2435 32.5804 45.1217 11508.7 100.207 32.5922 98.5257 10098.3 GPRESSURE: 1750 -1032.74 2.98479 -42.3725 -17.046 -1164.36 109.303 6.16609 106.302 -1531.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 523.2627 4839.8257 12727.4351 39.9201 -234668.0605 9650.4980 47.5337 0.0000 0.0000 -206839.5851 0.0000 -206839.5851 -206839.5851 0.0000 10933.8944 -1242.7041 942428.8637 10933.8944 -1242.7041 PRESSURE: 1751 11226.3 57.1983 33.1001 52.9183 11519.2 98.9437 33.5041 97.5141 10085.2 GPRESSURE: 1751 -999.19 8.13777 -46.4089 -5.84318 -1149.21 108.988 8.0399 111.047 -1549.11 ENERGY: 1751 633.7535 4865.4080 12726.9138 40.5981 -234697.9331 9689.6008 47.7274 0.0000 0.0000 -206693.9316 0.0000 -206693.9316 -206693.9316 0.0000 10943.5503 -1232.5040 942428.8637 10943.5503 -1232.5040 LINE MINIMIZER BRACKET: DX 0.00200339 0.00200339 DU -0.355458 145.654 DUDX -36219.9 36040 109619 PRESSURE: 1752 11176.9 45.1031 32.4011 41.0595 11502.7 100.76 32.218 98.9523 10103.1 GPRESSURE: 1752 -1051.13 0.223047 -40.3521 -22.7349 -1172.15 109.329 5.17961 103.897 -1523.14 ENERGY: 1752 502.2298 4835.3982 12727.9604 39.7909 -234645.7734 9635.4943 47.4521 0.0000 0.0000 -206857.4476 0.0000 -206857.4476 -206857.4476 0.0000 10927.5656 -1248.8052 942428.8637 10927.5656 -1248.8052 LINE MINIMIZER BRACKET: DX 0.0010066 0.000996789 DU -18.2179 17.8625 DUDX -36219.9 -66.3589 36040 PRESSURE: 1753 11178.7 45.5231 32.4175 41.4719 11503.3 100.706 32.2539 98.91 10102.7 GPRESSURE: 1753 -1049.24 0.505581 -40.5514 -22.1627 -1171.35 109.329 5.28114 104.137 -1523.89 ENERGY: 1753 503.3176 4835.5917 12727.9000 39.7978 -234648.2341 9636.8740 47.4598 0.0000 0.0000 -206857.2932 0.0000 -206857.2932 -206857.2932 0.0000 10928.2455 -1248.1625 942428.8637 10928.2455 -1248.1625 LINE MINIMIZER BRACKET: DX 0.0010066 9.96789e-05 DU -18.2179 0.154415 DUDX -36219.9 -66.3589 3529.42 PRESSURE: 1754 11177.1 45.1435 32.4061 41.0991 11502.8 100.753 32.2244 98.9453 10103.1 GPRESSURE: 1754 -1050.94 0.249422 -40.3696 -22.6797 -1172.07 109.327 5.19186 103.92 -1523.21 ENERGY: 1754 502.3284 4835.4151 12727.9543 39.7915 -234646.0004 9635.6302 47.4529 0.0000 0.0000 -206857.4280 0.0000 -206857.4280 -206857.4280 0.0000 10927.6372 -1248.7383 942428.8637 10927.6372 -1248.7383 LINE MINIMIZER BRACKET: DX 0.0010066 9.96789e-06 DU -18.2179 0.0196427 DUDX -36219.9 -66.3589 293.145 PRESSURE: 1755 11176.9 45.1048 32.401 41.061 11502.7 100.762 32.2173 98.9558 10103.1 GPRESSURE: 1755 -1051.12 0.223981 -40.3533 -22.7325 -1172.14 109.33 5.17837 103.902 -1523.15 ENERGY: 1755 502.2396 4835.3999 12727.9598 39.7910 -234645.8450 9635.5065 47.4522 0.0000 0.0000 -206857.4961 0.0000 -206857.4961 -206857.4961 0.0000 10927.5670 -1248.8044 942428.8637 10927.5670 -1248.8044 LINE MINIMIZER BRACKET: DX 9.96789e-07 8.9711e-06 DU -0.0485268 0.0681695 DUDX -66.3589 -30.2765 293.145 LINE MINIMIZER REDUCING GRADIENT FROM 33867.1 TO 33.8671 PRESSURE: 1756 11168.7 42.6457 32.6624 38.5012 11504.4 115.715 32.8122 114.033 10098.2 GPRESSURE: 1756 -1059.89 -1.90129 -42.94 -21.0483 -1170.66 124.037 2.26433 125.827 -1532.97 ENERGY: 1756 519.1986 4840.6999 12726.6163 39.8863 -234707.4798 9666.1791 47.5862 0.0000 0.0000 -206867.3135 0.0000 -206867.3135 -206867.3135 0.0000 10923.7611 -1254.5065 942428.8637 10923.7611 -1254.5065 PRESSURE: 1757 11156.3 39.654 32.7838 35.4083 11504.2 130.835 33.2677 129.278 10089.5 GPRESSURE: 1757 -1071.51 -4.43917 -45.4944 -19.6177 -1169.57 138.751 -0.721459 148.122 -1545.18 ENERGY: 1757 605.1646 4867.3816 12726.0047 40.6366 -234750.8042 9707.8064 47.7519 0.0000 0.0000 -206756.0583 0.0000 -206756.0583 -206756.0583 0.0000 10916.6908 -1262.0862 942428.8637 10916.6908 -1262.0862 LINE MINIMIZER BRACKET: DX 0.00205712 0.00205712 DU -9.81735 111.255 DUDX -33867.1 24424.7 84037.7 PRESSURE: 1758 11172.7 43.7555 32.5693 39.6534 11503.9 109.441 32.5809 107.707 10100.7 GPRESSURE: 1758 -1055.83 -0.945713 -41.8609 -21.7015 -1171.19 117.889 3.49276 116.606 -1528.53 ENERGY: 1758 503.7052 4835.8907 12727.0898 39.7671 -234683.9131 9652.1365 47.5263 0.0000 0.0000 -206877.7975 0.0000 -206877.7975 -206877.7975 0.0000 10925.7864 -1251.8512 942428.8637 10925.7864 -1251.8512 LINE MINIMIZER BRACKET: DX 0.00119668 0.00086044 DU -20.3013 10.484 DUDX -33867.1 -110.763 24424.7 PRESSURE: 1759 11172.3 43.641 32.5775 39.534 11504 110.064 32.6018 108.334 10100.5 GPRESSURE: 1759 -1056.22 -1.04511 -41.9719 -21.6431 -1171.14 118.503 3.36931 117.518 -1528.96 ENERGY: 1759 504.7111 4836.2035 12727.0367 39.7739 -234686.4551 9653.4557 47.5320 0.0000 0.0000 -206877.7422 0.0000 -206877.7422 -206877.7422 0.0000 10925.6047 -1252.1064 942428.8637 10925.6047 -1252.1064 LINE MINIMIZER BRACKET: DX 0.00119668 8.6044e-05 DU -20.3013 0.0552806 DUDX -33867.1 -110.763 2331.81 PRESSURE: 1760 11172.7 43.7443 32.565 39.6413 11503.9 109.503 32.5778 107.77 10100.7 GPRESSURE: 1760 -1054.23 -1.93708 -43.0341 -22.2399 -1172.58 119.384 1.81827 117.986 -1530.83 TIMING: 1760 CPU: 7.301, 0.0038919/step Wall: 7.301, 0.0038919/step, 0.00025946 hours remaining, 255.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 503.8004 4835.9203 12727.0844 39.7678 -234684.1572 9652.2689 47.5268 0.0000 0.0000 -206877.7886 0.0000 -206877.7886 -206877.7886 0.0000 10925.7690 -1252.5475 942428.8637 10925.7690 -1252.5475 LINE MINIMIZER BRACKET: DX 0.00119668 8.6044e-06 DU -20.3013 0.00886093 DUDX -33867.1 -110.763 133.663 PRESSURE: 1761 11172.7 43.7491 32.564 39.6476 11503.9 109.445 32.5763 107.709 10100.7 GPRESSURE: 1761 -1054.2 -1.93286 -43.0234 -22.2507 -1172.6 119.326 1.83092 117.899 -1530.8 ENERGY: 1761 503.7147 4835.8937 12727.0892 39.7672 -234683.9658 9652.1436 47.5263 0.0000 0.0000 -206877.8310 0.0000 -206877.8310 -206877.8310 0.0000 10925.7797 -1252.5304 942428.8637 10925.7797 -1252.5304 LINE MINIMIZER BRACKET: DX 8.6044e-07 7.74396e-06 DU -0.0335531 0.042414 DUDX -110.763 -86.2267 133.663 PRESSURE: 1762 11172.7 43.7497 32.5694 39.6481 11503.9 109.451 32.5805 107.717 10100.7 GPRESSURE: 1762 -1054.2 -1.93175 -43.0184 -22.249 -1172.6 119.333 1.83553 117.91 -1530.8 ENERGY: 1762 503.7232 4835.8963 12727.0888 39.7673 -234684.0021 9652.1581 47.5264 0.0000 0.0000 -206877.8420 0.0000 -206877.8420 -206877.8420 0.0000 10925.7760 -1252.5344 942428.8637 10925.7760 -1252.5344 LINE MINIMIZER BRACKET: DX 7.74396e-07 6.96956e-06 DU -0.0109989 0.0534129 DUDX -86.2267 -64.233 133.663 PRESSURE: 1763 11172.7 43.7467 32.5643 39.6447 11503.9 109.459 32.575 107.725 10100.7 GPRESSURE: 1763 -1054.21 -1.93455 -43.0256 -22.2507 -1172.59 119.341 1.82817 117.92 -1530.8 ENERGY: 1763 503.7309 4835.8987 12727.0883 39.7673 -234683.9880 9652.1723 47.5264 0.0000 0.0000 -206877.8041 0.0000 -206877.8041 -206877.8041 0.0000 10925.7800 -1252.5314 942428.8637 10925.7800 -1252.5314 LINE MINIMIZER BRACKET: DX 7.74396e-07 6.96956e-07 DU -0.0109989 0.0379413 DUDX -86.2267 -64.233 -44.5634 PRESSURE: 1764 11172.7 43.7497 32.5695 39.648 11503.9 109.451 32.5805 107.717 10100.7 GPRESSURE: 1764 -1054.2 -1.93175 -43.0182 -22.249 -1172.6 119.332 1.83552 117.91 -1530.8 ENERGY: 1764 503.7232 4835.8963 12727.0888 39.7673 -234684.0020 9652.1581 47.5264 0.0000 0.0000 -206877.8419 0.0000 -206877.8419 -206877.8419 0.0000 10925.7763 -1252.5341 942428.8637 10925.7763 -1252.5341 LINE MINIMIZER REDUCING GRADIENT FROM 35541.5 TO 35.5415 PRESSURE: 1765 11182.5 49.5173 35.0166 45.2642 11512.3 102.094 35.294 100.456 10108.1 GPRESSURE: 1765 -1046.6 4.63521 -41.4595 -14.9956 -1168.07 110.593 -0.6698 107.263 -1524.36 ENERGY: 1765 514.7378 4839.1373 12725.8410 40.2140 -234740.0987 9680.7398 47.6693 0.0000 0.0000 -206891.7595 0.0000 -206891.7595 -206891.7595 0.0000 10934.3123 -1246.3438 942428.8637 10934.3123 -1246.3438 PRESSURE: 1766 11189.3 54.7018 37.5643 50.2982 11518.9 94.7628 38.1064 93.22 10111.8 GPRESSURE: 1766 -1040.99 10.749 -39.7874 -8.0988 -1164.5 101.502 -3.19999 96.6282 -1520.32 ENERGY: 1766 586.8405 4861.3739 12725.2316 41.0663 -234778.7139 9719.4196 47.8354 0.0000 0.0000 -206796.9467 0.0000 -206796.9467 -206796.9467 0.0000 10939.9842 -1241.9342 942428.8637 10939.9842 -1241.9342 LINE MINIMIZER BRACKET: DX 0.00190494 0.00190494 DU -13.9175 94.8128 DUDX -35541.5 21042 78722 PRESSURE: 1767 11179.2 47.4569 34.099 43.2593 11509.5 104.825 34.277 103.15 10105.8 GPRESSURE: 1767 -1049.15 2.26477 -42.0486 -17.6317 -1169.6 113.888 0.261467 111.205 -1526.44 ENERGY: 1767 503.5261 4835.7106 12726.2297 40.0006 -234721.2986 9669.0466 47.6136 0.0000 0.0000 -206899.1715 0.0000 -206899.1715 -206899.1715 0.0000 10931.5118 -1248.3949 942428.8637 10931.5118 -1248.3949 LINE MINIMIZER BRACKET: DX 0.00119795 0.000706992 DU -21.3296 7.41203 DUDX -35541.5 -83.306 21042 PRESSURE: 1768 11179.6 47.666 34.1835 43.4637 11509.8 104.549 34.3715 102.878 10106.1 GPRESSURE: 1768 -1048.88 2.50225 -41.9981 -17.3658 -1169.44 113.559 0.16074 110.809 -1526.22 ENERGY: 1768 504.2686 4835.9351 12726.1869 40.0194 -234723.2909 9670.1536 47.6190 0.0000 0.0000 -206899.1083 0.0000 -206899.1083 -206899.1083 0.0000 10931.8098 -1248.1783 942428.8637 10931.8098 -1248.1783 LINE MINIMIZER BRACKET: DX 0.00119795 7.06992e-05 DU -21.3296 0.0632609 DUDX -35541.5 -83.306 2021.68 PRESSURE: 1769 11179.3 47.4686 34.1067 43.2705 11509.5 104.794 34.2856 103.12 10105.8 GPRESSURE: 1769 -1049.13 2.27777 -42.0459 -17.6137 -1169.58 113.851 0.250139 111.165 -1526.42 ENERGY: 1769 503.5965 4835.7318 12726.2254 40.0024 -234721.4918 9669.1549 47.6141 0.0000 0.0000 -206899.1666 0.0000 -206899.1666 -206899.1666 0.0000 10931.5403 -1248.3741 942428.8637 10931.5403 -1248.3741 LINE MINIMIZER BRACKET: DX 0.00119795 7.06992e-06 DU -21.3296 0.00496119 DUDX -35541.5 -83.306 126.999 PRESSURE: 1770 11179.2 47.4581 34.1001 43.2608 11509.5 104.821 34.2779 103.147 10105.8 GPRESSURE: 1770 -1049.15 2.26503 -42.0489 -17.6297 -1169.6 113.883 0.260799 111.201 -1526.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 503.5331 4835.7127 12726.2293 40.0008 -234721.3376 9669.0567 47.6136 0.0000 0.0000 -206899.1915 0.0000 -206899.1915 -206899.1915 0.0000 10931.5131 -1248.3945 942428.8637 10931.5131 -1248.3945 LINE MINIMIZER BRACKET: DX 7.06992e-07 6.36293e-06 DU -0.0199658 0.024927 DUDX -83.306 -62.2025 126.999 PRESSURE: 1771 11179.3 47.4611 34.0976 43.2636 11509.5 104.819 34.2758 103.144 10105.8 GPRESSURE: 1771 -1049.15 2.26968 -42.0517 -17.6259 -1169.6 113.882 0.256921 111.197 -1526.44 ENERGY: 1771 503.5394 4835.7146 12726.2289 40.0009 -234721.3507 9669.0664 47.6137 0.0000 0.0000 -206899.1868 0.0000 -206899.1868 -206899.1868 0.0000 10931.5143 -1248.3938 942428.8637 10931.5143 -1248.3938 LINE MINIMIZER BRACKET: DX 7.06992e-07 6.36293e-07 DU -0.0199658 0.00468843 DUDX -83.306 -62.2025 -43.4171 PRESSURE: 1772 11179.2 47.458 34.0998 43.2605 11509.5 104.821 34.2779 103.146 10105.8 GPRESSURE: 1772 -1049.15 2.26492 -42.0492 -17.63 -1169.6 113.883 0.260751 111.201 -1526.44 ENERGY: 1772 503.5331 4835.7127 12726.2293 40.0008 -234721.3368 9669.0566 47.6136 0.0000 0.0000 -206899.1907 0.0000 -206899.1907 -206899.1907 0.0000 10931.5131 -1248.3946 942428.8637 10931.5131 -1248.3946 LINE MINIMIZER REDUCING GRADIENT FROM 34297.8 TO 34.2978 PRESSURE: 1773 11176 35.6009 39.3381 31.3282 11518.5 99.6709 39.7641 98.0391 10106.7 GPRESSURE: 1773 -1057.7 -8.305 -36.3407 -25.4208 -1166.32 109.587 7.26714 101.535 -1527.43 ENERGY: 1773 520.1850 4839.9557 12725.2929 40.1271 -234778.4593 9700.8335 47.7702 0.0000 0.0000 -206904.2949 0.0000 -206904.2949 -206904.2949 0.0000 10933.7221 -1250.4833 942428.8637 10933.7221 -1250.4833 PRESSURE: 1774 11167.6 22.896 44.8378 18.5469 11524.8 94.5706 45.5119 92.9811 10104.3 GPRESSURE: 1774 -1069.93 -19.7278 -30.4851 -34.0083 -1164.17 105.215 14.3339 92.1725 -1530.37 ENERGY: 1774 615.2458 4861.5728 12724.8396 40.5090 -234818.4679 9742.4934 47.9528 0.0000 0.0000 -206785.8545 0.0000 -206785.8545 -206785.8545 0.0000 10932.2302 -1254.8269 942428.8637 10932.2302 -1254.8269 LINE MINIMIZER BRACKET: DX 0.00193049 0.00193049 DU -5.10415 118.44 DUDX -34297.8 29158 93722.3 PRESSURE: 1775 11178.1 41.1465 36.9121 36.9089 11514.8 102.027 37.2236 100.376 10106.7 GPRESSURE: 1775 -1053.29 -3.34881 -38.9691 -21.746 -1167.63 111.575 4.05762 105.923 -1526.7 ENERGY: 1775 502.8020 4835.8734 12725.6626 40.0378 -234754.3597 9685.1372 47.6952 0.0000 0.0000 -206917.1514 0.0000 -206917.1514 -206917.1514 0.0000 10933.2050 -1249.2041 942428.8637 10933.2050 -1249.2041 LINE MINIMIZER BRACKET: DX 0.00104549 0.000884995 DU -17.9607 12.8565 DUDX -34297.8 -65.298 29158 PRESSURE: 1776 11178 40.5966 37.1462 36.3549 11515.2 101.786 37.4701 100.136 10106.8 GPRESSURE: 1776 -1053.69 -3.84012 -38.7143 -22.1088 -1167.48 111.373 4.37228 105.474 -1526.74 ENERGY: 1776 503.7980 4836.1181 12725.6211 40.0443 -234756.9009 9686.6250 47.7024 0.0000 0.0000 -206916.9920 0.0000 -206916.9920 -206916.9920 0.0000 10933.2968 -1249.3045 942428.8637 10933.2968 -1249.3045 LINE MINIMIZER BRACKET: DX 0.00104549 8.84995e-05 DU -17.9607 0.15944 DUDX -34297.8 -65.298 2846.38 PRESSURE: 1777 11178.1 41.0884 36.931 36.8499 11514.8 102.003 37.2445 100.353 10106.7 GPRESSURE: 1777 -1053.33 -3.40077 -38.9472 -21.7843 -1167.62 111.556 4.08515 105.879 -1526.7 ENERGY: 1777 502.8942 4835.8963 12725.6584 40.0384 -234754.6255 9685.2818 47.6959 0.0000 0.0000 -206917.1605 0.0000 -206917.1605 -206917.1605 0.0000 10933.2126 -1249.2151 942428.8637 10933.2126 -1249.2151 LINE MINIMIZER BRACKET: DX 8.84995e-06 7.96495e-05 DU -0.00914502 0.168585 DUDX -65.298 226.114 2846.38 PRESSURE: 1778 11178.1 41.0947 36.9251 36.8569 11514.8 102.006 37.2394 100.356 10106.7 GPRESSURE: 1778 -1053.32 -3.3927 -38.9526 -21.7799 -1167.61 111.558 4.07811 105.884 -1526.7 ENERGY: 1778 502.8849 4835.8940 12725.6589 40.0384 -234754.5654 9685.2748 47.6958 0.0000 0.0000 -206917.1187 0.0000 -206917.1187 -206917.1187 0.0000 10933.2175 -1249.2083 942428.8637 10933.2175 -1249.2083 LINE MINIMIZER BRACKET: DX 8.84995e-07 7.96495e-05 DU -0.0418903 0.168585 DUDX 196.846 226.114 2846.38 PRESSURE: 1779 11178.1 41.0884 36.9308 36.85 11514.8 102.003 37.2445 100.353 10106.7 GPRESSURE: 1779 -1053.33 -3.4008 -38.9473 -21.7842 -1167.62 111.556 4.08521 105.879 -1526.7 ENERGY: 1779 502.8942 4835.8963 12725.6584 40.0384 -234754.6255 9685.2818 47.6959 0.0000 0.0000 -206917.1605 0.0000 -206917.1605 -206917.1605 0.0000 10933.2125 -1249.2152 942428.8637 10933.2125 -1249.2152 LINE MINIMIZER REDUCING GRADIENT FROM 40789.7 TO 40.7897 PRESSURE: 1780 11200.6 47.244 40.2506 43.0261 11521.2 107.993 40.8904 106.348 10109.2 GPRESSURE: 1780 -1036.25 6.37393 -34.1461 -11.9921 -1158.45 118.293 10.5703 114.92 -1525.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 507.3346 4835.5195 12724.9164 39.7935 -234812.7739 9715.3092 47.8503 0.0000 0.0000 -206942.0504 0.0000 -206942.0504 -206942.0504 0.0000 10943.6806 -1240.1269 942428.8637 10943.6806 -1240.1269 PRESSURE: 1781 11221.1 52.7766 43.7809 48.5807 11526.5 113.874 44.7468 112.234 10109.3 GPRESSURE: 1781 -1016.99 11.6404 -28.4077 -4.62645 -1152.45 124.393 17.2303 123.755 -1527.71 ENERGY: 1781 551.9061 4848.6899 12724.7140 40.0084 -234853.5859 9754.5895 48.0252 0.0000 0.0000 -206885.6529 0.0000 -206885.6529 -206885.6529 0.0000 10952.3055 -1232.3849 942428.8637 10952.3055 -1232.3849 LINE MINIMIZER BRACKET: DX 0.00159194 0.00159194 DU -24.89 56.3976 DUDX -40789.7 9706.35 61355.7 PRESSURE: 1782 11196.4 46.1138 39.6031 41.8923 11520.1 106.859 40.181 105.213 10109 GPRESSURE: 1782 -1039.95 5.30831 -35.2158 -13.4534 -1159.54 117.104 9.31698 113.233 -1525.39 ENERGY: 1782 503.3787 4834.5413 12725.0169 39.8046 -234802.9305 9708.8905 47.8192 0.0000 0.0000 -206943.4792 0.0000 -206943.4792 -206943.4792 0.0000 10941.8392 -1241.6243 942428.8637 10941.8392 -1241.6243 LINE MINIMIZER BRACKET: DX 0.00128706 0.000304876 DU -26.3187 1.42876 DUDX -40789.7 -55.186 9706.35 PRESSURE: 1783 11196.9 46.2218 39.6669 42.0008 11520.2 106.967 40.2501 105.321 10109 GPRESSURE: 1783 -1039.58 5.4092 -35.1101 -13.3111 -1159.42 117.217 9.43905 113.396 -1525.42 ENERGY: 1783 503.7081 4834.6167 12725.0060 39.8027 -234803.9121 9709.5145 47.8222 0.0000 0.0000 -206943.4419 0.0000 -206943.4419 -206943.4419 0.0000 10942.0283 -1241.4719 942428.8637 10942.0283 -1241.4719 LINE MINIMIZER BRACKET: DX 0.00128706 3.04876e-05 DU -26.3187 0.0373102 DUDX -40789.7 -55.186 918.082 PRESSURE: 1784 11196.5 46.1245 39.6035 41.9029 11520.1 106.868 40.1815 105.223 10109 GPRESSURE: 1784 -1039.91 5.31884 -35.2088 -13.4398 -1159.53 117.112 9.32303 113.249 -1525.38 ENERGY: 1784 503.4110 4834.5486 12725.0158 39.8044 -234803.0107 9708.9513 47.8195 0.0000 0.0000 -206943.4601 0.0000 -206943.4601 -206943.4601 0.0000 10941.8589 -1241.6079 942428.8637 10941.8589 -1241.6079 LINE MINIMIZER BRACKET: DX 0.00128706 3.04876e-06 DU -26.3187 0.01915 DUDX -40789.7 -55.186 42.1063 PRESSURE: 1785 11196.5 46.1139 39.6044 41.8925 11520.1 106.859 40.1817 105.213 10109 GPRESSURE: 1785 -1039.94 5.30865 -35.2132 -13.4524 -1159.53 117.103 9.31701 113.234 -1525.39 ENERGY: 1785 503.3820 4834.5421 12725.0168 39.8045 -234802.9340 9708.8982 47.8192 0.0000 0.0000 -206943.4712 0.0000 -206943.4712 -206943.4712 0.0000 10941.8415 -1241.6226 942428.8637 10941.8415 -1241.6226 LINE MINIMIZER BRACKET: DX 0.00128706 3.04876e-07 DU -26.3187 0.00802329 DUDX -40789.7 -55.186 -45.5926 PRESSURE: 1786 11196.4 46.1139 39.6032 41.8924 11520.1 106.859 40.181 105.213 10109 GPRESSURE: 1786 -1039.95 5.3084 -35.2156 -13.4533 -1159.54 117.104 9.3169 113.233 -1525.39 ENERGY: 1786 503.3787 4834.5413 12725.0169 39.8046 -234802.9293 9708.8905 47.8192 0.0000 0.0000 -206943.4780 0.0000 -206943.4780 -206943.4780 0.0000 10941.8399 -1241.6236 942428.8637 10941.8399 -1241.6236 LINE MINIMIZER REDUCING GRADIENT FROM 35479.4 TO 35.4794 PRESSURE: 1787 11209.4 35.668 36.4133 31.4584 11544.9 105.259 37.4012 103.577 10118.3 GPRESSURE: 1787 -1029.58 -5.35727 -36.0438 -24.2058 -1139.1 114.975 1.30193 113.576 -1519.4 ENERGY: 1787 519.3381 4840.1113 12724.0141 40.1561 -234863.0980 9739.6324 47.9903 0.0000 0.0000 -206951.8556 0.0000 -206951.8556 -206951.8556 0.0000 10957.5608 -1229.3637 942428.8637 10957.5608 -1229.3637 PRESSURE: 1788 11219.4 24.1894 33.7967 19.9918 11566.1 103.573 35.1935 101.857 10123.8 GPRESSURE: 1788 -1021.25 -17.0819 -36.3945 -35.9882 -1121.29 112.554 -6.35298 113.927 -1516.43 ENERGY: 1788 603.4906 4865.2679 12723.6439 40.9531 -234905.2919 9779.8564 48.1924 0.0000 0.0000 -206843.8876 0.0000 -206843.8876 -206843.8876 0.0000 10969.7685 -1219.6556 942428.8637 10969.7685 -1219.6556 LINE MINIMIZER BRACKET: DX 0.00185649 0.00185649 DU -8.37766 107.968 DUDX -35479.4 26630.6 89825.3 PRESSURE: 1789 11204.3 40.2522 37.7098 36.0371 11534.8 105.944 38.5219 104.279 10114.8 GPRESSURE: 1789 -1033.75 -0.675388 -35.743 -19.4892 -1147.48 115.921 4.68672 113.411 -1521.56 ENERGY: 1789 504.1697 4835.3356 12724.3660 39.9507 -234839.5530 9725.4144 47.9134 0.0000 0.0000 -206962.4032 0.0000 -206962.4032 -206962.4032 0.0000 10951.2974 -1234.2603 942428.8637 10951.2974 -1234.2603 LINE MINIMIZER BRACKET: DX 0.00106275 0.000793744 DU -18.9252 10.5475 DUDX -35479.4 -54.6778 26630.6 PRESSURE: 1790 11204.8 39.7958 37.5807 35.5816 11535.8 105.878 38.4096 104.21 10115.2 GPRESSURE: 1790 -1033.31 -1.14103 -35.7726 -19.9596 -1146.62 115.833 4.35168 113.424 -1521.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 505.1255 4835.6521 12724.3256 39.9676 -234842.0531 9726.7659 47.9208 0.0000 0.0000 -206962.2956 0.0000 -206962.2956 -206962.2956 0.0000 10951.9550 -1233.7474 942428.8637 10951.9550 -1233.7474 LINE MINIMIZER BRACKET: DX 0.00106275 7.93744e-05 DU -18.9252 0.107552 DUDX -35479.4 -54.6778 2604.39 PRESSURE: 1791 11204.3 40.2044 37.6992 35.9901 11534.9 105.944 38.5134 104.277 10114.8 GPRESSURE: 1791 -1033.7 -0.721973 -35.7448 -19.5388 -1147.39 115.921 4.65744 113.415 -1521.54 ENERGY: 1791 504.2597 4835.3657 12724.3619 39.9524 -234839.8105 9725.5436 47.9141 0.0000 0.0000 -206962.4132 0.0000 -206962.4132 -206962.4132 0.0000 10951.3605 -1234.2116 942428.8637 10951.3605 -1234.2116 LINE MINIMIZER BRACKET: DX 7.93744e-06 7.14369e-05 DU -0.0100066 0.117558 DUDX -54.6778 211.073 2604.39 PRESSURE: 1792 11204.3 40.21 37.6957 35.9949 11534.9 105.94 38.5085 104.274 10114.8 GPRESSURE: 1792 -1033.71 -0.717118 -35.748 -19.5334 -1147.4 115.915 4.65487 113.411 -1521.54 ENERGY: 1792 504.2506 4835.3627 12724.3623 39.9522 -234839.7929 9725.5337 47.9140 0.0000 0.0000 -206962.4173 0.0000 -206962.4173 -206962.4173 0.0000 10951.3553 -1234.2160 942428.8637 10951.3553 -1234.2160 LINE MINIMIZER BRACKET: DX 7.14369e-06 7.93744e-07 DU -0.0141798 0.00417318 DUDX -54.6778 184.461 211.073 PRESSURE: 1793 11204.3 40.2138 37.6967 35.9991 11534.9 105.941 38.5104 104.275 10114.8 GPRESSURE: 1793 -1033.71 -0.713052 -35.7482 -19.5284 -1147.41 115.917 4.66054 113.413 -1521.54 ENERGY: 1793 504.2425 4835.3599 12724.3627 39.9521 -234839.7710 9725.5236 47.9140 0.0000 0.0000 -206962.4163 0.0000 -206962.4163 -206962.4163 0.0000 10951.3497 -1234.2198 942428.8637 10951.3497 -1234.2198 LINE MINIMIZER BRACKET: DX 7.14369e-07 7.93744e-07 DU -0.00106498 0.00417318 DUDX 160.326 184.461 211.073 PRESSURE: 1794 11204.3 40.2099 37.6957 35.9949 11534.9 105.94 38.5085 104.274 10114.8 GPRESSURE: 1794 -1033.71 -0.717121 -35.7481 -19.5334 -1147.4 115.915 4.65486 113.411 -1521.54 ENERGY: 1794 504.2506 4835.3626 12724.3623 39.9522 -234839.7931 9725.5337 47.9140 0.0000 0.0000 -206962.4175 0.0000 -206962.4175 -206962.4175 0.0000 10951.3548 -1234.2164 942428.8637 10951.3548 -1234.2164 LINE MINIMIZER REDUCING GRADIENT FROM 31821.4 TO 31.8214 PRESSURE: 1795 11235.9 49.4727 31.2846 45.2896 11550.7 95.8673 32.5072 94.1198 10132.9 GPRESSURE: 1795 -1010.06 14.7913 -41.4773 -4.64367 -1137.2 108.3 -5.43609 99.2905 -1507.58 ENERGY: 1795 523.2798 4841.2968 12722.9542 39.9835 -234898.4965 9756.6671 48.0823 0.0000 0.0000 -206966.2327 0.0000 -206966.2327 -206966.2327 0.0000 10973.1660 -1218.2771 942428.8637 10973.1660 -1218.2771 PRESSURE: 1796 11263.8 57.6006 25.738 53.4483 11562.1 85.5694 27.3703 83.7418 10146.5 GPRESSURE: 1796 -988.66 29.2918 -46.428 9.25958 -1130.07 100.332 -14.8477 85.1178 -1496.61 ENERGY: 1796 619.0880 4867.4597 12722.1330 40.3082 -234937.8616 9797.3310 48.2729 0.0000 0.0000 -206843.2688 0.0000 -206843.2688 -206843.2688 0.0000 10990.8113 -1205.1135 942428.8637 10990.8113 -1205.1135 LINE MINIMIZER BRACKET: DX 0.00209629 0.00209629 DU -3.81518 122.964 DUDX -31821.4 28254.4 89218.5 PRESSURE: 1797 11221.5 45.2493 34.1936 41.0513 11543.9 100.629 35.2241 98.9186 10125 GPRESSURE: 1797 -1020.85 7.61649 -38.8762 -11.5343 -1141.58 111.932 -0.770761 105.923 -1513.73 ENERGY: 1797 504.7763 4835.9824 12723.5429 39.9322 -234873.3467 9740.9538 48.0005 0.0000 0.0000 -206980.1588 0.0000 -206980.1588 -206980.1588 0.0000 10963.4640 -1225.3901 942428.8637 10963.4640 -1225.3901 LINE MINIMIZER BRACKET: DX 0.00111158 0.000984718 DU -17.7412 13.926 DUDX -31821.4 -75.4561 28254.4 PRESSURE: 1798 11223 45.6861 33.8941 41.4892 11544.6 100.152 34.9436 98.4387 10125.8 GPRESSURE: 1798 -1019.75 8.34607 -39.1436 -10.8322 -1141.11 111.57 -1.2429 105.258 -1513.09 ENERGY: 1798 505.8640 4836.3123 12723.4782 39.9344 -234876.0475 9742.4330 48.0084 0.0000 0.0000 -206980.0172 0.0000 -206980.0172 -206980.0172 0.0000 10964.4768 -1224.6502 942428.8637 10964.4768 -1224.6502 LINE MINIMIZER BRACKET: DX 0.00111158 9.84718e-05 DU -17.7412 0.141522 DUDX -31821.4 -75.4561 2747.86 PRESSURE: 1799 11221.7 45.2946 34.16 41.0955 11544 100.58 35.1926 98.8695 10125.1 GPRESSURE: 1799 -1020.74 7.69044 -38.9045 -11.4613 -1141.53 111.894 -0.821112 105.856 -1513.67 ENERGY: 1799 504.8774 4836.0133 12723.5363 39.9324 -234873.6002 9741.0956 48.0013 0.0000 0.0000 -206980.1439 0.0000 -206980.1439 -206980.1439 0.0000 10963.5660 -1225.3152 942428.8637 10963.5660 -1225.3152 LINE MINIMIZER BRACKET: DX 0.00111158 9.84718e-06 DU -17.7412 0.0148247 DUDX -31821.4 -75.4561 206.519 PRESSURE: 1800 11221.6 45.2586 34.1861 41.0599 11543.9 100.625 35.2178 98.9146 10125 GPRESSURE: 1800 -1021.99 7.81626 -37.7491 -11.5639 -1140.43 112.558 -0.65591 106.247 -1513.83 TIMING: 1800 CPU: 7.45602, 0.00387554/step Wall: 7.45602, 0.00387554/step, 0.000215308 hours remaining, 255.164062 MB of memory 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 504.7863 4835.9854 12723.5422 39.9322 -234873.3636 9740.9699 48.0005 0.0000 0.0000 -206980.1471 0.0000 -206980.1471 -206980.1471 0.0000 10963.4759 -1225.4171 942428.8637 10963.4759 -1225.4171 LINE MINIMIZER BRACKET: DX 0.00111158 9.84718e-07 DU -17.7412 0.0116881 DUDX -31821.4 -75.4561 -47.3538 PRESSURE: 1801 11221.5 45.2491 34.1931 41.0514 11543.9 100.628 35.2242 98.9192 10125 GPRESSURE: 1801 -1022 7.80362 -37.7417 -11.5748 -1140.44 112.561 -0.647455 106.254 -1513.84 ENERGY: 1801 504.7763 4835.9824 12723.5429 39.9322 -234873.3394 9740.9541 48.0005 0.0000 0.0000 -206980.1512 0.0000 -206980.1512 -206980.1512 0.0000 10963.4647 -1225.4255 942428.8637 10963.4647 -1225.4255 LINE MINIMIZER REDUCING GRADIENT FROM 37802.3 TO 37.8023 PRESSURE: 1802 11235.3 39.8637 40.7741 35.7725 11561.5 106.239 42.2655 104.379 10124.4 GPRESSURE: 1802 -1011.73 5.27716 -29.0051 -16.1145 -1122.82 122.46 8.34059 114.314 -1518.25 ENERGY: 1802 510.4620 4838.2015 12722.3354 39.6042 -234934.6821 9774.5828 48.1759 0.0000 0.0000 -207001.3204 0.0000 -207001.3204 -207001.3204 0.0000 10973.7506 -1217.6027 942428.8637 10973.7506 -1217.6027 PRESSURE: 1803 11247.1 33.375 47.8739 29.3916 11576.2 111.757 49.8252 109.748 10121.4 GPRESSURE: 1803 -1001.57 1.72335 -19.7834 -21.6751 -1106.19 132.139 17.6591 122.441 -1523.53 ENERGY: 1803 564.8036 4856.6912 12721.7941 39.7002 -234974.5191 9818.4412 48.3787 0.0000 0.0000 -206924.7102 0.0000 -206924.7102 -206924.7102 0.0000 10981.5632 -1210.4282 942428.8637 10981.5632 -1210.4282 LINE MINIMIZER BRACKET: DX 0.00183659 0.00183659 DU -21.1692 76.6103 DUDX -37802.3 14889.1 68806.7 PRESSURE: 1804 11231.7 41.4894 38.8719 37.3675 11556.9 104.66 40.2331 102.843 10124.8 GPRESSURE: 1804 -1014.59 6.08955 -31.5113 -14.7353 -1127.67 119.693 5.77943 112.02 -1516.89 ENERGY: 1804 503.9336 4835.9310 12722.6086 39.6535 -234919.5733 9764.1516 48.1236 0.0000 0.0000 -207005.1713 0.0000 -207005.1713 -207005.1713 0.0000 10971.1270 -1219.7140 942428.8637 10971.1270 -1219.7140 LINE MINIMIZER BRACKET: DX 0.00131899 0.000517596 DU -25.0201 3.85083 DUDX -37802.3 -84.3641 14889.1 PRESSURE: 1805 11232.1 41.3272 39.0607 37.2088 11557.3 104.815 40.4347 102.993 10124.8 GPRESSURE: 1805 -1014.29 6.00837 -31.2597 -14.8739 -1127.18 119.968 6.0335 112.245 -1517.02 ENERGY: 1805 504.4125 4836.0999 12722.5789 39.6471 -234921.1428 9765.1585 48.1288 0.0000 0.0000 -207005.1173 0.0000 -207005.1173 -207005.1173 0.0000 10971.4006 -1219.4979 942428.8637 10971.4006 -1219.4979 LINE MINIMIZER BRACKET: DX 0.00131899 5.17596e-05 DU -25.0201 0.0540031 DUDX -37802.3 -84.3641 1407.9 PRESSURE: 1806 11231.7 41.4719 38.8954 37.3515 11556.9 104.672 40.2582 102.855 10124.8 GPRESSURE: 1806 -1014.55 6.08094 -31.4813 -14.7499 -1127.62 119.717 5.80811 112.039 -1516.9 ENERGY: 1806 503.9797 4835.9473 12722.6056 39.6529 -234919.7030 9764.2543 48.1242 0.0000 0.0000 -207005.1390 0.0000 -207005.1390 -207005.1390 0.0000 10971.1587 -1219.6876 942428.8637 10971.1587 -1219.6876 LINE MINIMIZER BRACKET: DX 0.00131899 5.17596e-06 DU -25.0201 0.0322867 DUDX -37802.3 -84.3641 64.8108 PRESSURE: 1807 11231.7 41.4865 38.876 37.3651 11556.9 104.659 40.2378 102.842 10124.8 GPRESSURE: 1807 -1014.58 6.08675 -31.5066 -14.738 -1127.66 119.693 5.78423 112.019 -1516.89 ENERGY: 1807 503.9382 4835.9327 12722.6083 39.6535 -234919.5774 9764.1636 48.1237 0.0000 0.0000 -207005.1575 0.0000 -207005.1575 -207005.1575 0.0000 10971.1319 -1219.7096 942428.8637 10971.1319 -1219.7096 LINE MINIMIZER BRACKET: DX 0.00131899 5.17596e-07 DU -25.0201 0.0137772 DUDX -37802.3 -84.3641 -69.3591 PRESSURE: 1808 11231.7 41.4896 38.8722 37.3675 11556.9 104.66 40.2331 102.843 10124.8 GPRESSURE: 1808 -1014.59 6.08976 -31.511 -14.7353 -1127.67 119.693 5.77937 112.02 -1516.89 ENERGY: 1808 503.9336 4835.9311 12722.6086 39.6535 -234919.5723 9764.1517 48.1236 0.0000 0.0000 -207005.1702 0.0000 -207005.1702 -207005.1702 0.0000 10971.1278 -1219.7131 942428.8637 10971.1278 -1219.7131 LINE MINIMIZER REDUCING GRADIENT FROM 38493.4 TO 38.4934 PRESSURE: 1809 11227.3 43.486 38.9988 39.5074 11544.8 103.193 40.7447 101.043 10118.4 GPRESSURE: 1809 -1017.83 5.65438 -27.6918 -17.5745 -1142.66 115.578 6.25755 114.715 -1524.99 ENERGY: 1809 522.4328 4843.4513 12721.1256 40.0962 -234982.5339 9799.5148 48.3116 0.0000 0.0000 -207007.6016 0.0000 -207007.6016 -207007.6016 0.0000 10963.5136 -1228.4941 942428.8637 10963.5136 -1228.4941 PRESSURE: 1810 11220.1 44.0564 39.6612 40.2208 11527.4 101.836 41.792 99.3565 10107.6 GPRESSURE: 1810 -1022.14 3.81114 -23.2374 -21.7683 -1161.43 111.369 7.23693 117.538 -1536.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 622.5824 4870.9452 12720.2958 40.9578 -235023.5104 9845.6648 48.5368 0.0000 0.0000 -206874.5276 0.0000 -206874.5276 -206874.5276 0.0000 10951.6814 -1239.9761 942428.8637 10951.6814 -1239.9761 LINE MINIMIZER BRACKET: DX 0.00180574 0.00180574 DU -2.43141 133.074 DUDX -38493.4 35947.3 111699 PRESSURE: 1811 11229.8 42.706 38.8849 38.6581 11551.3 103.892 40.4447 101.903 10122.1 GPRESSURE: 1811 -1016.09 6.05076 -29.5962 -16.0314 -1134.92 117.591 5.97855 113.399 -1520.64 ENERGY: 1811 503.3443 4837.3255 12721.7597 39.8309 -234954.9251 9781.2414 48.2164 0.0000 0.0000 -207023.2068 0.0000 -207023.2068 -207023.2068 0.0000 10967.7483 -1223.8834 942428.8637 10967.7483 -1223.8834 LINE MINIMIZER BRACKET: DX 0.000935468 0.000870272 DU -18.0367 15.6053 DUDX -38493.4 -90.2877 35947.3 PRESSURE: 1812 11229.6 42.7963 38.8827 38.7564 11550.7 103.819 40.4614 101.813 10121.8 GPRESSURE: 1812 -1016.26 6.02422 -29.4187 -16.1739 -1135.65 117.388 5.99309 113.524 -1521.04 ENERGY: 1812 504.4007 4837.7287 12721.6896 39.8530 -234957.9200 9782.9502 48.2255 0.0000 0.0000 -207023.0723 0.0000 -207023.0723 -207023.0723 0.0000 10967.3667 -1224.3186 942428.8637 10967.3667 -1224.3186 LINE MINIMIZER BRACKET: DX 0.000935468 8.70272e-05 DU -18.0367 0.134493 DUDX -38493.4 -90.2877 3499.03 PRESSURE: 1813 11229.8 42.7129 38.8828 38.6667 11551.3 103.88 40.4453 101.889 10122.1 GPRESSURE: 1813 -1016.1 6.04625 -29.5815 -16.0469 -1134.98 117.567 5.97998 113.405 -1520.68 ENERGY: 1813 503.4415 4837.3637 12721.7527 39.8330 -234955.1483 9781.4076 48.2173 0.0000 0.0000 -207023.1325 0.0000 -207023.1325 -207023.1325 0.0000 10967.7171 -1223.9206 942428.8637 10967.7171 -1223.9206 LINE MINIMIZER BRACKET: DX 0.000935468 8.70272e-06 DU -18.0367 0.07433 DUDX -38493.4 -90.2877 268.51 PRESSURE: 1814 11229.8 42.7063 38.884 38.6593 11551.3 103.891 40.4446 101.901 10122.1 GPRESSURE: 1814 -1016.09 6.04915 -29.5946 -16.0345 -1134.93 117.589 5.97827 113.399 -1520.64 ENERGY: 1814 503.3540 4837.3293 12721.7590 39.8311 -234954.9270 9781.2571 48.2165 0.0000 0.0000 -207023.1801 0.0000 -207023.1801 -207023.1801 0.0000 10967.7476 -1223.8848 942428.8637 10967.7476 -1223.8848 LINE MINIMIZER BRACKET: DX 0.000935468 8.70272e-07 DU -18.0367 0.0267702 DUDX -38493.4 -90.2877 -54.1774 PRESSURE: 1815 11229.8 42.7063 38.8848 38.6582 11551.3 103.892 40.4448 101.903 10122.1 GPRESSURE: 1815 -1016.09 6.051 -29.5963 -16.0314 -1134.92 117.59 5.97862 113.399 -1520.64 ENERGY: 1815 503.3443 4837.3255 12721.7597 39.8309 -234954.9251 9781.2414 48.2164 0.0000 0.0000 -207023.2069 0.0000 -207023.2069 -207023.2069 0.0000 10967.7490 -1223.8828 942428.8637 10967.7490 -1223.8828 LINE MINIMIZER REDUCING GRADIENT FROM 32320.9 TO 32.3209 PRESSURE: 1816 11250.7 39.1421 38.118 35.3003 11567.8 99.2053 39.9143 96.8103 10138.5 GPRESSURE: 1816 -995.252 3.5861 -27.6304 -18.4861 -1123.71 110.5 1.2313 106.929 -1508.2 ENERGY: 1816 515.0702 4841.1826 12719.7952 40.2636 -235013.3764 9812.4275 48.3927 0.0000 0.0000 -207036.2445 0.0000 -207036.2445 -207036.2445 0.0000 10985.6504 -1209.0524 942428.8637 10985.6504 -1209.0524 PRESSURE: 1817 11269 34.916 38.2124 31.2797 11580.6 94.1792 40.2453 91.3782 10151.4 GPRESSURE: 1817 -975.589 0.623484 -24.9625 -21.3842 -1114.55 103.072 -2.90897 100.265 -1497.91 ENERGY: 1817 586.4858 4863.8905 12718.4517 41.1218 -235050.4343 9853.7331 48.5941 0.0000 0.0000 -206938.1573 0.0000 -206938.1573 -206938.1573 0.0000 11000.3389 -1196.0157 942428.8637 11000.3389 -1196.0157 LINE MINIMIZER BRACKET: DX 0.00210216 0.00210216 DU -13.0377 98.0872 DUDX -32320.9 20085.9 73397.9 PRESSURE: 1818 11243.1 40.5804 38.3197 36.6598 11561.9 101.033 40.0259 98.7915 10132.7 GPRESSURE: 1818 -1003.04 4.58657 -28.4514 -17.5012 -1127.74 113.25 2.98665 109.414 -1512.66 ENERGY: 1818 503.5435 4837.4876 12720.4727 40.0481 -234993.5221 9799.4038 48.3224 0.0000 0.0000 -207044.2440 0.0000 -207044.2440 -207044.2440 0.0000 10979.2177 -1214.4762 942428.8637 10979.2177 -1214.4762 LINE MINIMIZER BRACKET: DX 0.00129906 0.000803099 DU -21.0372 7.99949 DUDX -32320.9 -40.0481 20085.9 PRESSURE: 1819 11243.8 40.448 38.2852 36.5357 11562.5 100.853 40.0014 98.5976 10133.3 GPRESSURE: 1819 -1002.25 4.4988 -28.3829 -17.5883 -1127.31 112.977 2.80117 109.166 -1512.19 ENERGY: 1819 504.3040 4837.7333 12720.4009 40.0669 -234995.6439 9800.6397 48.3293 0.0000 0.0000 -207044.1699 0.0000 -207044.1699 -207044.1699 0.0000 10979.8830 -1213.9205 942428.8637 10979.8830 -1213.9205 LINE MINIMIZER BRACKET: DX 0.00129906 8.03099e-05 DU -21.0372 0.0741758 DUDX -32320.9 -40.0481 1965.81 PRESSURE: 1820 11243.1 40.5667 38.3122 36.6481 11562 101.02 40.0193 98.7785 10132.7 GPRESSURE: 1820 -999.8 5.93016 -27.2992 -16.0817 -1127.36 113.159 3.29078 108.368 -1516.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 503.6156 4837.5109 12720.4654 40.0500 -234993.7534 9799.5222 48.3231 0.0000 0.0000 -207044.2662 0.0000 -207044.2662 -207044.2662 0.0000 10979.2824 -1214.6939 942428.8637 10979.2824 -1214.6939 LINE MINIMIZER BRACKET: DX 8.03099e-06 7.22789e-05 DU -0.0221366 0.0963124 DUDX -40.0481 160.412 1965.81 PRESSURE: 1821 11243.1 40.5658 38.3086 36.6471 11562 101.02 40.016 98.7774 10132.7 GPRESSURE: 1821 -999.814 5.92872 -27.3023 -16.0836 -1127.36 113.161 3.29022 108.367 -1516.94 ENERGY: 1821 503.6084 4837.5086 12720.4662 40.0498 -234993.7552 9799.5031 48.3230 0.0000 0.0000 -207044.2962 0.0000 -207044.2962 -207044.2962 0.0000 10979.2696 -1214.7048 942428.8637 10979.2696 -1214.7048 LINE MINIMIZER BRACKET: DX 7.22789e-06 8.03099e-07 DU -0.052167 0.0300304 DUDX -40.0481 140.127 160.412 PRESSURE: 1822 11243.1 40.5692 38.3111 36.6503 11562 101.024 40.0196 98.7832 10132.7 GPRESSURE: 1822 -999.826 5.93232 -27.3021 -16.0796 -1127.37 113.166 3.295 108.374 -1516.94 ENERGY: 1822 503.6018 4837.5065 12720.4668 40.0496 -234993.7653 9799.4898 48.3230 0.0000 0.0000 -207044.3278 0.0000 -207044.3278 -207044.3278 0.0000 10979.2598 -1214.7136 942428.8637 10979.2598 -1214.7136 LINE MINIMIZER BRACKET: DX 6.50511e-06 7.22789e-07 DU -0.0837857 0.0316187 DUDX -40.0481 122.243 140.127 PRESSURE: 1823 11243.1 40.571 38.3142 36.6515 11562 101.026 40.0225 98.7847 10132.7 GPRESSURE: 1823 -999.83 5.93387 -27.3003 -16.0801 -1127.37 113.169 3.29989 108.376 -1516.94 ENERGY: 1823 503.5960 4837.5046 12720.4674 40.0495 -234993.7187 9799.4821 48.3229 0.0000 0.0000 -207044.2963 0.0000 -207044.2963 -207044.2963 0.0000 10979.2587 -1214.7138 942428.8637 10979.2587 -1214.7138 LINE MINIMIZER BRACKET: DX 6.50511e-07 7.22789e-07 DU -0.0315604 0.0316187 DUDX 106.094 122.243 140.127 PRESSURE: 1824 11243.1 40.5693 38.3111 36.6503 11562 101.024 40.0196 98.7831 10132.7 GPRESSURE: 1824 -999.827 5.93246 -27.302 -16.0796 -1127.37 113.166 3.295 108.374 -1516.94 ENERGY: 1824 503.6018 4837.5065 12720.4668 40.0496 -234993.7653 9799.4898 48.3230 0.0000 0.0000 -207044.3278 0.0000 -207044.3278 -207044.3278 0.0000 10979.2596 -1214.7138 942428.8637 10979.2596 -1214.7138 LINE MINIMIZER REDUCING GRADIENT FROM 37808.1 TO 37.8081 PRESSURE: 1825 11258.7 39.6739 37.3606 36.0685 11569.4 105.758 39.2839 103.202 10131.5 GPRESSURE: 1825 -985.504 6.12421 -27.5527 -15.0467 -1120.17 121.263 -0.512466 112.852 -1521.06 ENERGY: 1825 515.6682 4840.0251 12719.3931 40.0433 -235052.6294 9831.9158 48.4934 0.0000 0.0000 -207057.0905 0.0000 -207057.0905 -207057.0905 0.0000 10986.5358 -1208.9116 942428.8637 10986.5358 -1208.9116 PRESSURE: 1826 11272.1 38.1112 36.9474 34.8212 11572.6 110.254 39.0888 107.383 10127.5 GPRESSURE: 1826 -971.536 5.67452 -27.2795 -14.5915 -1115.21 129.08 -3.80837 117.084 -1526.57 ENERGY: 1826 586.6539 4859.3181 12718.9767 40.4503 -235090.8394 9874.4999 48.7032 0.0000 0.0000 -206962.2373 0.0000 -206962.2373 -206962.2373 0.0000 10990.7088 -1204.4392 942428.8637 10990.7088 -1204.4392 LINE MINIMIZER BRACKET: DX 0.00174905 0.00174905 DU -12.7627 94.8532 DUDX -37808.1 23274.8 85422.7 PRESSURE: 1827 11253.1 40.094 37.668 36.3703 11567.1 103.985 39.5099 101.549 10132.3 GPRESSURE: 1827 -990.884 6.13095 -27.5083 -15.3727 -1122.62 118.219 0.887393 111.172 -1519.29 ENERGY: 1827 504.1303 4837.0943 12719.7245 39.9972 -235032.6312 9818.4509 48.4239 0.0000 0.0000 -207064.8101 0.0000 -207064.8101 -207064.8101 0.0000 10984.1583 -1210.9335 942428.8637 10984.1583 -1210.9335 LINE MINIMIZER BRACKET: DX 0.00108326 0.000665793 DU -20.4824 7.71966 DUDX -37808.1 -98.5922 23274.8 PRESSURE: 1828 11253.6 40.0549 37.6236 36.3427 11567.4 104.164 39.4736 101.716 10132.2 GPRESSURE: 1828 -990.346 6.13359 -27.5268 -15.3395 -1122.37 118.525 0.73331 111.34 -1519.45 ENERGY: 1828 504.8999 4837.2781 12719.6871 39.9991 -235034.7700 9819.7346 48.4306 0.0000 0.0000 -207064.7406 0.0000 -207064.7406 -207064.7406 0.0000 10984.4177 -1210.7221 942428.8637 10984.4177 -1210.7221 LINE MINIMIZER BRACKET: DX 0.00108326 6.65793e-05 DU -20.4824 0.0695142 DUDX -37808.1 -98.5922 2231.27 PRESSURE: 1829 11253.1 40.0892 37.6587 36.3659 11567.1 104.005 39.5014 101.566 10132.3 GPRESSURE: 1829 -990.834 6.12943 -27.5154 -15.3716 -1122.6 118.251 0.866131 111.189 -1519.31 ENERGY: 1829 504.2034 4837.1116 12719.7207 39.9973 -235032.8594 9818.5766 48.4246 0.0000 0.0000 -207064.8252 0.0000 -207064.8252 -207064.8252 0.0000 10984.1844 -1210.9124 942428.8637 10984.1844 -1210.9124 LINE MINIMIZER BRACKET: DX 6.65793e-06 5.99213e-05 DU -0.0150212 0.0845354 DUDX -98.5922 134.666 2231.27 PRESSURE: 1830 11253.1 40.0873 37.659 36.3646 11567.1 104 39.5014 101.562 10132.3 GPRESSURE: 1830 -990.838 6.12685 -27.5167 -15.372 -1122.6 118.246 0.869051 111.184 -1519.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 504.1960 4837.1099 12719.7211 39.9973 -235032.8440 9818.5652 48.4245 0.0000 0.0000 -207064.8299 0.0000 -207064.8299 -207064.8299 0.0000 10984.1807 -1210.9152 942428.8637 10984.1807 -1210.9152 LINE MINIMIZER BRACKET: DX 5.99213e-06 6.65793e-07 DU -0.0197449 0.00472368 DUDX -98.5922 111.195 134.666 PRESSURE: 1831 11253.1 40.0902 37.6559 36.3665 11567.1 103.998 39.4984 101.56 10132.3 GPRESSURE: 1831 -990.844 6.13038 -27.5187 -15.3719 -1122.6 118.243 0.866908 111.18 -1519.31 ENERGY: 1831 504.1894 4837.1083 12719.7214 39.9973 -235032.8255 9818.5511 48.4245 0.0000 0.0000 -207064.8335 0.0000 -207064.8335 -207064.8335 0.0000 10984.1783 -1210.9177 942428.8637 10984.1783 -1210.9177 LINE MINIMIZER BRACKET: DX 5.39292e-06 5.99213e-07 DU -0.0233608 0.00361592 DUDX -98.5922 90.4044 111.195 PRESSURE: 1832 11253.1 40.0906 37.6575 36.3669 11567.1 103.998 39.4996 101.56 10132.3 GPRESSURE: 1832 -990.848 6.13049 -27.5173 -15.3716 -1122.61 118.241 0.869242 111.18 -1519.3 ENERGY: 1832 504.1835 4837.1069 12719.7217 39.9973 -235032.8043 9818.5442 48.4244 0.0000 0.0000 -207064.8262 0.0000 -207064.8262 -207064.8262 0.0000 10984.1776 -1210.9183 942428.8637 10984.1776 -1210.9183 LINE MINIMIZER BRACKET: DX 5.39292e-07 5.99213e-07 DU -0.0073346 0.00361592 DUDX 71.3101 90.4044 111.195 PRESSURE: 1833 11253.1 40.09 37.6557 36.3664 11567.1 103.998 39.4985 101.56 10132.3 GPRESSURE: 1833 -990.845 6.13017 -27.5188 -15.372 -1122.6 118.243 0.866929 111.18 -1519.31 ENERGY: 1833 504.1894 4837.1083 12719.7214 39.9973 -235032.8255 9818.5511 48.4245 0.0000 0.0000 -207064.8335 0.0000 -207064.8335 -207064.8335 0.0000 10984.1780 -1210.9180 942428.8637 10984.1780 -1210.9180 LINE MINIMIZER REDUCING GRADIENT FROM 35386.6 TO 35.3866 PRESSURE: 1834 11262.8 41.597 45.8057 38.2277 11591.8 98.1851 47.8303 95.4663 10143.9 GPRESSURE: 1834 -985.079 3.3705 -21.7336 -14.2613 -1101.11 111.317 9.24238 106.134 -1507.3 ENERGY: 1834 514.1159 4838.8511 12718.6845 39.8822 -235088.5130 9850.3501 48.5915 0.0000 0.0000 -207078.0376 0.0000 -207078.0376 -207078.0376 0.0000 10999.5014 -1197.8319 942428.8637 10999.5014 -1197.8319 PRESSURE: 1835 11270.5 42.397 54.3647 39.3813 11613.4 92.3019 56.5732 89.3003 10152.1 GPRESSURE: 1835 -980.087 -0.170117 -15.5788 -13.8425 -1081.61 104.19 17.9843 100.937 -1497.39 ENERGY: 1835 579.7444 4856.9017 12718.2440 40.0660 -235124.8174 9891.8653 48.7830 0.0000 0.0000 -206989.2129 0.0000 -206989.2129 -206989.2129 0.0000 11012.0149 -1186.3620 942428.8637 11012.0149 -1186.3620 LINE MINIMIZER BRACKET: DX 0.00179884 0.00179884 DU -13.2042 88.8247 DUDX -35386.6 20855.1 77985.2 PRESSURE: 1836 11259.5 41.1303 42.7448 37.6305 11583 100.344 44.7025 97.7298 10140 GPRESSURE: 1836 -987.078 4.4937 -23.9109 -14.5831 -1108.81 113.904 6.10283 108.015 -1511.45 ENERGY: 1836 503.9555 4836.3038 12718.9989 39.8900 -235070.1299 9837.5263 48.5268 0.0000 0.0000 -207084.9286 0.0000 -207084.9286 -207084.9286 0.0000 10994.1924 -1202.4484 942428.8637 10994.1924 -1202.4484 LINE MINIMIZER BRACKET: DX 0.00113357 0.000665268 DU -20.0951 6.89095 DUDX -35386.6 -45.5924 20855.1 PRESSURE: 1837 11259.8 41.1795 43.0448 37.6922 11583.9 100.129 45.0088 97.5024 10140.4 GPRESSURE: 1837 -986.889 4.38399 -23.6981 -14.5489 -1108.03 113.648 6.4114 107.826 -1511.04 ENERGY: 1837 504.6287 4836.4580 12718.9638 39.8874 -235072.1364 9838.7492 48.5331 0.0000 0.0000 -207084.9161 0.0000 -207084.9161 -207084.9161 0.0000 10994.7327 -1201.9854 942428.8637 10994.7327 -1201.9854 LINE MINIMIZER BRACKET: DX 0.00113357 6.65268e-05 DU -20.0951 0.0124752 DUDX -35386.6 -45.5924 2038.24 PRESSURE: 1838 11259.6 41.1366 42.7741 37.6371 11583.1 100.32 44.7331 97.7046 10140.1 GPRESSURE: 1838 -987.061 4.48417 -23.8902 -14.5804 -1108.73 113.878 6.13485 107.993 -1511.42 ENERGY: 1838 504.0194 4836.3182 12718.9953 39.8898 -235070.3317 9837.6474 48.5275 0.0000 0.0000 -207084.9341 0.0000 -207084.9341 -207084.9341 0.0000 10994.2462 -1202.4033 942428.8637 10994.2462 -1202.4033 LINE MINIMIZER BRACKET: DX 6.65268e-06 5.98741e-05 DU -0.00553992 0.0180151 DUDX -45.5924 162.473 2038.24 PRESSURE: 1839 11259.5 41.1352 42.7707 37.6369 11583.1 100.322 44.7288 97.706 10140.1 GPRESSURE: 1839 -987.064 4.48358 -23.8928 -14.5797 -1108.74 113.88 6.13007 107.995 -1511.42 ENERGY: 1839 504.0130 4836.3167 12718.9957 39.8898 -235070.3355 9837.6385 48.5274 0.0000 0.0000 -207084.9544 0.0000 -207084.9544 -207084.9544 0.0000 10994.2391 -1202.4087 942428.8637 10994.2391 -1202.4087 LINE MINIMIZER BRACKET: DX 5.98741e-06 6.65268e-07 DU -0.0258116 0.0202717 DUDX -45.5924 141.638 162.473 PRESSURE: 1840 11259.5 41.139 42.768 37.6397 11583.1 100.327 44.7266 97.7111 10140.1 GPRESSURE: 1840 -988.115 3.29374 -24.1708 -14.8594 -1107.31 114.318 5.63916 108.415 -1514.36 TIMING: 1840 CPU: 7.61143, 0.00388508/step Wall: 7.61143, 0.00388508/step, 0.00017267 hours remaining, 255.164062 MB of memory 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 504.0072 4836.3154 12718.9960 39.8898 -235070.2973 9837.6309 48.5273 0.0000 0.0000 -207084.9305 0.0000 -207084.9305 -207084.9305 0.0000 10994.2374 -1203.2613 942428.8637 10994.2374 -1203.2613 LINE MINIMIZER BRACKET: DX 5.98741e-07 6.65268e-07 DU -0.0238704 0.0202717 DUDX 123.184 141.638 162.473 PRESSURE: 1841 11259.5 41.1358 42.7706 37.6368 11583.1 100.323 44.7287 97.7059 10140.1 GPRESSURE: 1841 -988.116 3.28836 -24.1689 -14.8637 -1107.31 114.314 5.64039 108.41 -1514.35 ENERGY: 1841 504.0130 4836.3167 12718.9957 39.8898 -235070.3315 9837.6385 48.5274 0.0000 0.0000 -207084.9504 0.0000 -207084.9504 -207084.9504 0.0000 10994.2386 -1203.2609 942428.8637 10994.2386 -1203.2609 LINE MINIMIZER REDUCING GRADIENT FROM 33784.8 TO 33.7848 PRESSURE: 1842 11275.4 39.0014 46.0055 35.8278 11582.8 98.5296 48.1753 95.7047 10149.1 GPRESSURE: 1842 -978.687 0.0564967 -23.4989 -12.6468 -1114.52 111.464 8.28652 109.432 -1512.08 ENERGY: 1842 515.2820 4840.7452 12717.9296 39.7364 -235128.4680 9868.8429 48.6916 0.0000 0.0000 -207097.2403 0.0000 -207097.2403 -207097.2403 0.0000 11002.4094 -1201.7604 942428.8637 11002.4094 -1201.7604 PRESSURE: 1843 11288.6 36.62 49.3084 33.7721 11578.7 96.7968 51.6878 93.7632 10156 GPRESSURE: 1843 -970.07 -3.41104 -22.8646 -10.5346 -1123.58 108.704 10.9287 110.55 -1510.64 ENERGY: 1843 580.4561 4861.6532 12717.4442 39.9034 -235168.4414 9909.4768 48.8871 0.0000 0.0000 -207010.6206 0.0000 -207010.6206 -207010.6206 0.0000 11007.8024 -1201.4283 942428.8637 11007.8024 -1201.4283 LINE MINIMIZER BRACKET: DX 0.00181278 0.00181278 DU -12.2899 86.6197 DUDX -33784.8 20348.2 75391.7 PRESSURE: 1844 11269.8 39.8233 44.7841 36.5271 11583.3 99.2023 46.8741 96.4563 10146 GPRESSURE: 1844 -982.1 1.28927 -23.7432 -13.4779 -1111.59 112.533 7.29503 109.04 -1512.8 ENERGY: 1844 504.7444 4837.1534 12718.2616 39.7565 -235108.7780 9856.0911 48.6263 0.0000 0.0000 -207104.1447 0.0000 -207104.1447 -207104.1447 0.0000 10999.6896 -1202.1635 942428.8637 10999.6896 -1202.1635 LINE MINIMIZER BRACKET: DX 0.00113291 0.000679872 DU -19.1943 6.90445 DUDX -33784.8 -57.64 20348.2 PRESSURE: 1845 11270.3 39.7411 44.8994 36.4571 11583.3 99.1304 46.9969 96.3753 10146.3 GPRESSURE: 1845 -981.761 1.16512 -23.7242 -13.3963 -1111.87 112.421 7.38623 109.073 -1512.73 ENERGY: 1845 505.4571 4837.4082 12718.2248 39.7525 -235110.8602 9857.3079 48.6327 0.0000 0.0000 -207104.0771 0.0000 -207104.0771 -207104.0771 0.0000 10999.9751 -1202.1197 942428.8637 10999.9751 -1202.1197 LINE MINIMIZER BRACKET: DX 0.00113291 6.79872e-05 DU -19.1943 0.0676293 DUDX -33784.8 -57.64 1976.71 PRESSURE: 1846 11269.8 39.8098 44.7951 36.5154 11583.3 99.1954 46.8849 96.4485 10146 GPRESSURE: 1846 -982.061 1.27138 -23.7405 -13.4741 -1111.6 112.52 7.30146 109.045 -1512.8 ENERGY: 1846 504.8122 4837.1778 12718.2579 39.7561 -235108.9817 9856.2160 48.6270 0.0000 0.0000 -207104.1347 0.0000 -207104.1347 -207104.1347 0.0000 10999.7218 -1202.1552 942428.8637 10999.7218 -1202.1552 LINE MINIMIZER BRACKET: DX 0.00113291 6.79872e-06 DU -19.1943 0.0100235 DUDX -33784.8 -57.64 145.868 PRESSURE: 1847 11269.8 39.8234 44.7839 36.5275 11583.3 99.2035 46.8745 96.4565 10146 GPRESSURE: 1847 -982.098 1.28803 -23.7423 -13.476 -1111.59 112.533 7.29459 109.042 -1512.81 ENERGY: 1847 504.7511 4837.1559 12718.2613 39.7565 -235108.8003 9856.1007 48.6264 0.0000 0.0000 -207104.1485 0.0000 -207104.1485 -207104.1485 0.0000 10999.6922 -1202.1633 942428.8637 10999.6922 -1202.1633 LINE MINIMIZER BRACKET: DX 6.79872e-07 6.11885e-06 DU -0.00380494 0.0138284 DUDX -57.64 -37.1157 145.868 PRESSURE: 1848 11269.8 39.8236 44.7845 36.5282 11583.3 99.2025 46.8748 96.456 10146 GPRESSURE: 1848 -982.095 1.28859 -23.7426 -13.4734 -1111.59 112.532 7.29522 109.042 -1512.81 ENERGY: 1848 504.7572 4837.1580 12718.2609 39.7564 -235108.8427 9856.1130 48.6264 0.0000 0.0000 -207104.1707 0.0000 -207104.1707 -207104.1707 0.0000 10999.6924 -1202.1643 942428.8637 10999.6924 -1202.1643 LINE MINIMIZER BRACKET: DX 6.11885e-07 5.50697e-06 DU -0.0221847 0.0360131 DUDX -37.1157 -18.8707 145.868 LINE MINIMIZER REDUCING GRADIENT FROM 37125.4 TO 37.1254 PRESSURE: 1849 11296.6 40.099 44.5563 37.122 11609.7 106.829 46.8465 103.916 10140.7 GPRESSURE: 1849 -954.402 2.87672 -25.3306 -7.52487 -1084.25 124.664 6.24445 121.056 -1524.63 ENERGY: 1849 512.0390 4837.4634 12717.4696 39.7338 -235161.5701 9887.3958 48.7696 0.0000 0.0000 -207118.6988 0.0000 -207118.6988 -207118.6988 0.0000 11015.6585 -1187.7591 942428.8637 11015.6585 -1187.7591 PRESSURE: 1850 11321.1 39.7465 44.6454 37.088 11633.3 114.463 47.1352 111.384 10133.1 GPRESSURE: 1850 -927.659 3.82256 -26.7164 -2.0929 -1058.41 136.71 5.48526 132.953 -1537.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 567.7243 4853.1016 12717.2854 40.0629 -235196.8081 9927.8527 48.9385 0.0000 0.0000 -207041.8429 0.0000 -207041.8429 -207041.8429 0.0000 11029.1898 -1174.5429 942428.8637 11029.1898 -1174.5429 LINE MINIMIZER BRACKET: DX 0.001612 0.001612 DU -14.5281 76.8559 DUDX -37125.4 19159.1 76336.5 PRESSURE: 1851 11287.7 40.0805 44.5924 36.9941 11601.1 104.228 46.815 101.372 10142.8 GPRESSURE: 1851 -963.698 2.41556 -24.8135 -9.49059 -1093.36 120.543 6.55831 116.97 -1520.46 ENERGY: 1851 504.1293 4835.6393 12717.6709 39.7021 -235145.6164 9875.7866 48.7180 0.0000 0.0000 -207123.9703 0.0000 -207123.9703 -207123.9703 0.0000 11010.5153 -1192.5076 942428.8637 11010.5153 -1192.5076 LINE MINIMIZER BRACKET: DX 0.00106385 0.000548152 DU -19.7996 5.27153 DUDX -37125.4 -77.8991 19159.1 PRESSURE: 1852 11288.6 40.0835 44.5941 37.0092 11602 104.485 46.8226 101.623 10142.6 GPRESSURE: 1852 -962.754 2.46252 -24.8581 -9.29276 -1092.44 120.952 6.53278 117.376 -1520.86 ENERGY: 1852 504.6683 4835.7419 12717.6476 39.7034 -235147.2319 9876.9061 48.7230 0.0000 0.0000 -207123.8415 0.0000 -207123.8415 -207123.8415 0.0000 11011.0509 -1192.0184 942428.8637 11011.0509 -1192.0184 LINE MINIMIZER BRACKET: DX 0.00106385 5.48152e-05 DU -19.7996 0.128781 DUDX -37125.4 -77.8991 1840.55 PRESSURE: 1853 11287.8 40.0788 44.5949 36.9942 11601.2 104.256 46.8169 101.4 10142.8 GPRESSURE: 1853 -963.592 2.41792 -24.8147 -9.47341 -1093.26 120.586 6.55688 117.014 -1520.49 ENERGY: 1853 504.1806 4835.6487 12717.6685 39.7022 -235145.7159 9875.9076 48.7185 0.0000 0.0000 -207123.8897 0.0000 -207123.8897 -207123.8897 0.0000 11010.5800 -1192.4480 942428.8637 11010.5800 -1192.4480 LINE MINIMIZER BRACKET: DX 0.00106385 5.48152e-06 DU -19.7996 0.0805695 DUDX -37125.4 -77.8991 113.681 PRESSURE: 1854 11287.7 40.0785 44.5952 36.9931 11601.1 104.228 46.8172 101.371 10142.8 GPRESSURE: 1854 -963.687 2.41409 -24.8113 -9.48897 -1093.35 120.544 6.56095 116.971 -1520.45 ENERGY: 1854 504.1344 4835.6402 12717.6706 39.7021 -235145.5977 9875.8007 48.7181 0.0000 0.0000 -207123.9317 0.0000 -207123.9317 -207123.9317 0.0000 11010.5270 -1192.4964 942428.8637 11010.5270 -1192.4964 LINE MINIMIZER BRACKET: DX 0.00106385 5.48152e-07 DU -19.7996 0.0386384 DUDX -37125.4 -77.8991 -58.8761 PRESSURE: 1855 11287.7 40.0806 44.5927 36.9941 11601.1 104.228 46.8149 101.372 10142.8 GPRESSURE: 1855 -963.697 2.41562 -24.8132 -9.49055 -1093.36 120.543 6.55826 116.97 -1520.46 ENERGY: 1855 504.1293 4835.6393 12717.6709 39.7021 -235145.6145 9875.7865 48.7180 0.0000 0.0000 -207123.9685 0.0000 -207123.9685 -207123.9685 0.0000 11010.5159 -1192.5070 942428.8637 11010.5159 -1192.5070 LINE MINIMIZER REDUCING GRADIENT FROM 31116.8 TO 31.1168 PRESSURE: 1856 11282.8 34.6946 45.8834 31.9337 11594.7 100.33 48.2322 97.2673 10152.1 GPRESSURE: 1856 -968.632 -3.03346 -26.945 -11.6907 -1102.82 117.046 10.9163 111.697 -1510.17 ENERGY: 1856 514.2424 4837.7008 12716.7789 39.7338 -235202.5712 9908.4992 48.8472 0.0000 0.0000 -207136.7689 0.0000 -207136.7689 -207136.7689 0.0000 11009.8463 -1193.8726 942428.8637 11009.8463 -1193.8726 PRESSURE: 1857 11275.5 28.8398 47.2158 26.4036 11585.8 96.4588 49.6925 93.1913 10158.4 GPRESSURE: 1857 -974.55 -9.00816 -29.0578 -14.2887 -1113.59 113.48 15.4342 106.357 -1501.66 ENERGY: 1857 575.5961 4854.0726 12716.3483 40.0431 -235242.4021 9949.9526 49.0013 0.0000 0.0000 -207057.3881 0.0000 -207057.3881 -207057.3881 0.0000 11006.5483 -1196.5973 942428.8637 11006.5483 -1196.5973 LINE MINIMIZER BRACKET: DX 0.00187889 0.00187889 DU -12.8005 79.3809 DUDX -31116.8 17555.6 67064.1 PRESSURE: 1858 11284.8 36.7007 45.4196 33.8235 11597.3 101.73 47.7232 98.7422 10149.1 GPRESSURE: 1858 -966.708 -0.9965 -26.1672 -10.8425 -1099.25 118.315 9.33265 113.599 -1513.63 ENERGY: 1858 504.7028 4835.3122 12717.0474 39.6905 -235183.9762 9895.7631 48.7978 0.0000 0.0000 -207142.6625 0.0000 -207142.6625 -207142.6625 0.0000 11010.4138 -1193.1968 942428.8637 11010.4138 -1193.1968 LINE MINIMIZER BRACKET: DX 0.00120209 0.000676802 DU -18.694 5.89352 DUDX -31116.8 -71.3304 17555.6 PRESSURE: 1859 11284.7 36.5002 45.4598 33.6345 11597.1 101.588 47.7672 98.5923 10149.4 GPRESSURE: 1859 -966.891 -1.2006 -26.2478 -10.9277 -1099.59 118.187 9.48145 113.407 -1513.27 ENERGY: 1859 505.3577 4835.4676 12717.0178 39.6932 -235185.8972 9896.9962 48.8026 0.0000 0.0000 -207142.5621 0.0000 -207142.5621 -207142.5621 0.0000 11010.3802 -1193.2480 942428.8637 11010.3802 -1193.2480 LINE MINIMIZER BRACKET: DX 0.00120209 6.76802e-05 DU -18.694 0.100361 DUDX -31116.8 -71.3304 1685.93 PRESSURE: 1860 11284.8 36.6818 45.4186 33.8052 11597.3 101.717 47.7218 98.7285 10149.1 GPRESSURE: 1860 -966.796 -0.120902 -26.5151 -13.5415 -1100.02 115.556 8.92814 112.479 -1513.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 504.7653 4835.3269 12717.0444 39.6908 -235184.1805 9895.8790 48.7982 0.0000 0.0000 -207142.6758 0.0000 -207142.6758 -207142.6758 0.0000 11010.4081 -1193.3751 942428.8637 11010.4081 -1193.3751 LINE MINIMIZER BRACKET: DX 6.76802e-06 6.09122e-05 DU -0.0133713 0.113732 DUDX -71.3304 104.298 1685.93 PRESSURE: 1861 11284.8 36.6879 45.4199 33.8108 11597.3 101.717 47.7238 98.7287 10149.1 GPRESSURE: 1861 -966.791 -0.115113 -26.5133 -13.5371 -1100.02 115.555 8.9303 112.479 -1513.32 ENERGY: 1861 504.7590 4835.3255 12717.0447 39.6907 -235184.1845 9895.8648 48.7982 0.0000 0.0000 -207142.7016 0.0000 -207142.7016 -207142.7016 0.0000 11010.4053 -1193.3776 942428.8637 11010.4053 -1193.3776 LINE MINIMIZER BRACKET: DX 6.09122e-06 6.76802e-07 DU -0.0391819 0.0258106 DUDX -71.3304 86.773 104.298 PRESSURE: 1862 11284.8 36.6873 45.4175 33.81 11597.3 101.721 47.721 98.7324 10149.1 GPRESSURE: 1862 -966.789 -0.115574 -26.5146 -13.5384 -1100.01 115.56 8.92613 112.485 -1513.31 ENERGY: 1862 504.7534 4835.3241 12717.0449 39.6907 -235184.1339 9895.8573 48.7981 0.0000 0.0000 -207142.6654 0.0000 -207142.6654 -207142.6654 0.0000 11010.4100 -1193.3726 942428.8637 11010.4100 -1193.3726 LINE MINIMIZER BRACKET: DX 6.09122e-07 6.76802e-07 DU -0.0362916 0.0258106 DUDX 70.8867 86.773 104.298 PRESSURE: 1863 11284.8 36.6879 45.4201 33.8107 11597.3 101.717 47.7238 98.7286 10149.1 GPRESSURE: 1863 -966.791 -0.11515 -26.5131 -13.5372 -1100.02 115.555 8.93028 112.479 -1513.32 ENERGY: 1863 504.7590 4835.3255 12717.0447 39.6907 -235184.1845 9895.8648 48.7982 0.0000 0.0000 -207142.7016 0.0000 -207142.7016 -207142.7016 0.0000 11010.4052 -1193.3777 942428.8637 11010.4052 -1193.3777 LINE MINIMIZER REDUCING GRADIENT FROM 36200.6 TO 36.2006 PRESSURE: 1864 11307.4 41.923 49.1305 39.3502 11611.8 93.9173 51.5751 90.706 10155.9 GPRESSURE: 1864 -947.057 5.13726 -24.2174 -7.43796 -1086.98 105.044 17.5043 103.849 -1509.75 ENERGY: 1864 508.5129 4835.3187 12716.2882 39.7490 -235236.0793 9926.0185 48.9399 0.0000 0.0000 -207161.2521 0.0000 -207161.2521 -207161.2521 0.0000 11025.0313 -1181.2614 942428.8637 11025.0313 -1181.2614 PRESSURE: 1865 11327.3 46.6715 52.7677 44.4027 11624.4 86.2931 55.3548 82.8604 10161.2 GPRESSURE: 1865 -928.335 9.88812 -22.1822 -1.68396 -1074.1 94.6571 25.9879 95.3375 -1506.37 ENERGY: 1865 552.2550 4847.4647 12716.0181 40.1115 -235270.7704 9964.8152 49.1124 0.0000 0.0000 -207100.9935 0.0000 -207100.9935 -207100.9935 0.0000 11037.6384 -1169.6010 942428.8637 11037.6384 -1169.6010 LINE MINIMIZER BRACKET: DX 0.00158994 0.00158994 DU -18.5505 60.2587 DUDX -36200.6 12986.5 63020.3 PRESSURE: 1866 11301.7 40.5897 48.1502 37.9373 11608.1 95.9492 50.5584 92.7962 10154.3 GPRESSURE: 1866 -952.137 3.80384 -24.8004 -9.01165 -1090.39 107.794 15.245 106.104 -1510.65 ENERGY: 1866 503.6449 4834.1418 12716.4403 39.7042 -235224.0480 9917.2838 48.8995 0.0000 0.0000 -207163.9334 0.0000 -207163.9334 -207163.9334 0.0000 11021.3886 -1184.3910 942428.8637 11021.3886 -1184.3910 LINE MINIMIZER BRACKET: DX 0.00117119 0.000418752 DU -21.2318 2.68132 DUDX -36200.6 -49.0669 12986.5 PRESSURE: 1867 11302.3 40.7242 48.2488 38.0795 11608.5 95.7336 50.6602 92.5761 10154.5 GPRESSURE: 1867 -951.624 3.93786 -24.741 -8.85626 -1090.04 107.506 15.4694 105.868 -1510.55 ENERGY: 1867 504.0069 4834.2215 12716.4236 39.7077 -235225.2759 9918.1350 48.9035 0.0000 0.0000 -207163.8777 0.0000 -207163.8777 -207163.8777 0.0000 11021.7627 -1184.0730 942428.8637 11021.7627 -1184.0730 LINE MINIMIZER BRACKET: DX 0.00117119 4.18752e-05 DU -21.2318 0.0557754 DUDX -36200.6 -49.0669 1251.12 PRESSURE: 1868 11301.8 40.6057 48.1585 37.9528 11608.2 95.929 50.5674 92.7753 10154.3 GPRESSURE: 1868 -952.08 3.8186 -24.7949 -8.99592 -1090.35 107.768 15.264 106.083 -1510.64 ENERGY: 1868 503.6799 4834.1494 12716.4387 39.7045 -235224.1471 9917.3734 48.8999 0.0000 0.0000 -207163.9013 0.0000 -207163.9013 -207163.9013 0.0000 11021.4298 -1184.3559 942428.8637 11021.4298 -1184.3559 LINE MINIMIZER BRACKET: DX 0.00117119 4.18752e-06 DU -21.2318 0.0321183 DUDX -36200.6 -49.0669 80.8203 PRESSURE: 1869 11301.7 40.5942 48.149 37.9414 11608.1 95.9491 50.5571 92.7952 10154.3 GPRESSURE: 1869 -952.131 3.80872 -24.8014 -9.00805 -1090.39 107.793 15.2432 106.105 -1510.65 ENERGY: 1869 503.6484 4834.1426 12716.4402 39.7042 -235224.0695 9917.2943 48.8996 0.0000 0.0000 -207163.9403 0.0000 -207163.9403 -207163.9403 0.0000 11021.3921 -1184.3890 942428.8637 11021.3921 -1184.3890 LINE MINIMIZER BRACKET: DX 4.18752e-07 3.76876e-06 DU -0.00681909 0.0389374 DUDX -49.0669 -36.2836 80.8203 PRESSURE: 1870 11301.8 40.5949 48.151 37.9422 11608.1 95.9444 50.5595 92.7917 10154.3 GPRESSURE: 1870 -952.128 3.80855 -24.8012 -9.00856 -1090.38 107.787 15.247 106.101 -1510.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 503.6516 4834.1433 12716.4400 39.7042 -235224.0566 9917.3014 48.8996 0.0000 0.0000 -207163.9165 0.0000 -207163.9165 -207163.9165 0.0000 11021.3968 -1184.3841 942428.8637 11021.3968 -1184.3841 LINE MINIMIZER BRACKET: DX 4.18752e-07 3.76876e-07 DU -0.00681909 0.0237231 DUDX -49.0669 -36.2836 -24.3441 PRESSURE: 1871 11301.7 40.5941 48.1489 37.9414 11608.1 95.9491 50.5571 92.7952 10154.3 GPRESSURE: 1871 -952.131 3.80861 -24.8015 -9.00806 -1090.39 107.793 15.2432 106.106 -1510.65 ENERGY: 1871 503.6484 4834.1426 12716.4402 39.7042 -235224.0696 9917.2943 48.8996 0.0000 0.0000 -207163.9403 0.0000 -207163.9403 -207163.9403 0.0000 11021.3920 -1184.3891 942428.8637 11021.3920 -1184.3891 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 37319.8 TO 37.3198 PRESSURE: 1872 11266.3 5.76434 35.893 3.12068 11589.2 126.122 38.1535 122.899 10140.6 GPRESSURE: 1872 -997.1 -32.4757 -30.8848 -46.7808 -1117.63 147.178 -5.22263 148.371 -1532.03 ENERGY: 1872 738.6736 4882.6712 12716.3156 40.3969 -235262.5356 9912.5871 48.9634 0.0000 0.0000 -206922.9277 0.0000 -206922.9277 -206922.9277 0.0000 10998.6910 -1215.5880 942428.8637 10998.6910 -1215.5880 LINE MINIMIZER BRACKET: DX 0 0.00325308 DU 0 241.013 DUDX -37319.8 -37319.8 185481 PRESSURE: 1873 11298.2 35.3463 46.1584 32.6952 11607.6 100.965 48.5414 97.8002 10153.9 GPRESSURE: 1873 -956.762 -1.73566 -25.6925 -14.7906 -1091.74 114.333 11.9438 113.117 -1511.98 ENERGY: 1873 501.9957 4833.7305 12716.2720 39.7080 -235230.6376 9915.9744 48.8983 0.0000 0.0000 -207174.0588 0.0000 -207174.0588 -207174.0588 0.0000 11019.8807 -1186.8272 942428.8637 11019.8807 -1186.8272 LINE MINIMIZER BRACKET: DX 0.000544868 0.00270822 DU -10.1185 251.131 DUDX -37319.8 -37.6378 185481 PRESSURE: 1874 11296 32.6456 45.1526 29.9934 11606.9 103.464 47.5234 100.294 10153.4 GPRESSURE: 1874 -959.507 -4.57882 -26.1585 -17.7548 -1092.9 117.592 10.281 116.615 -1512.98 ENERGY: 1874 507.3171 4834.7959 12716.2104 39.7263 -235233.9178 9915.3904 48.8994 0.0000 0.0000 -207171.5782 0.0000 -207171.5782 -207171.5782 0.0000 11018.7803 -1188.4624 942428.8637 11018.7803 -1188.4624 LINE MINIMIZER BRACKET: DX 0.000544868 0.000270822 DU -10.1185 2.48061 DUDX -37319.8 -37.6378 18503.3 PRESSURE: 1875 11297.9 35.0791 46.0556 32.4271 11607.5 101.217 48.4375 98.0524 10153.9 GPRESSURE: 1875 -957.03 -2.01761 -25.7405 -15.0868 -1091.85 114.658 11.7762 113.467 -1512.07 ENERGY: 1875 502.3443 4833.7989 12716.2652 39.7094 -235230.9738 9915.9070 48.8983 0.0000 0.0000 -207174.0507 0.0000 -207174.0507 -207174.0507 0.0000 11019.7777 -1186.9817 942428.8637 11019.7777 -1186.9817 LINE MINIMIZER BRACKET: DX 0.000544868 2.70822e-05 DU -10.1185 0.00804727 DUDX -37319.8 -37.6378 1816.26 PRESSURE: 1876 11298.1 35.3211 46.1467 32.6698 11607.6 100.989 48.5294 97.8256 10153.9 GPRESSURE: 1876 -956.791 -1.7634 -25.6991 -14.8195 -1091.76 114.364 11.9258 113.151 -1511.99 ENERGY: 1876 502.0287 4833.7369 12716.2714 39.7082 -235230.6870 9915.9662 48.8983 0.0000 0.0000 -207174.0774 0.0000 -207174.0774 -207174.0774 0.0000 11019.8680 -1186.8448 942428.8637 11019.8680 -1186.8448 LINE MINIMIZER BRACKET: DX 2.70822e-06 2.43739e-05 DU -0.0186183 0.0266655 DUDX -37.6378 147.727 1816.26 PRESSURE: 1877 11298.1 35.3233 46.1467 32.672 11607.6 100.987 48.5296 97.8223 10153.9 GPRESSURE: 1877 -956.787 -1.76102 -25.6993 -14.8168 -1091.75 114.36 11.9261 113.147 -1511.98 ENERGY: 1877 502.0254 4833.7363 12716.2714 39.7082 -235230.6775 9915.9688 48.8983 0.0000 0.0000 -207174.0693 0.0000 -207174.0693 -207174.0693 0.0000 11019.8704 -1186.8419 942428.8637 11019.8704 -1186.8419 LINE MINIMIZER BRACKET: DX 2.70822e-07 2.43739e-05 DU -0.00814096 0.0266655 DUDX 129.182 147.727 1816.26 PRESSURE: 1878 11298.1 35.3212 46.1468 32.6698 11607.6 100.989 48.5294 97.8253 10153.9 GPRESSURE: 1878 -956.791 -1.7632 -25.699 -14.8195 -1091.76 114.364 11.9258 113.151 -1511.99 ENERGY: 1878 502.0287 4833.7369 12716.2714 39.7082 -235230.6870 9915.9662 48.8983 0.0000 0.0000 -207174.0775 0.0000 -207174.0775 -207174.0775 0.0000 11019.8679 -1186.8449 942428.8637 11019.8679 -1186.8449 LINE MINIMIZER REDUCING GRADIENT FROM 20148.3 TO 20.1483 PRESSURE: 1879 11371.6 49.8989 33.9865 47.35 11649 116.562 36.0654 113.246 10169.2 GPRESSURE: 1879 -908.536 10.6763 -34.8078 -6.33471 -1078.52 134.506 -12.3808 135.927 -1516.3 ENERGY: 1879 755.4871 4923.6518 12717.0934 42.4691 -235300.7519 9892.7888 48.8943 0.0000 0.0000 -206920.3673 0.0000 -206920.3673 -206920.3673 0.0000 11063.2646 -1167.7834 942428.8637 11063.2646 -1167.7834 LINE MINIMIZER BRACKET: DX 0 0.00848524 DU 0 253.71 DUDX -20148.3 -20148.3 79819.3 PRESSURE: 1880 11314.5 38.9043 43.7424 36.2738 11618.5 104.129 46.0643 100.936 10158.9 GPRESSURE: 1880 -943.733 2.34651 -27.1627 -12.3244 -1085.42 118.441 6.25945 117.708 -1511.92 TIMING: 1880 CPU: 7.76716, 0.00389321/step Wall: 7.76715, 0.00389321/step, 0.000129774 hours remaining, 255.164062 MB of memory 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 508.4768 4835.0068 12715.9812 39.7734 -235247.4777 9908.1038 48.8888 0.0000 0.0000 -207191.2470 0.0000 -207191.2470 -207191.2470 0.0000 11030.6262 -1180.3575 942428.8637 11030.6262 -1180.3575 LINE MINIMIZER BRACKET: DX 0.00170798 0.00677727 DU -17.1695 270.88 DUDX -20148.3 27.586 79819.3 PRESSURE: 1881 11312.9 38.5561 43.9822 35.9234 11617.4 103.815 46.3106 100.624 10158.4 GPRESSURE: 1881 -944.926 2.04618 -26.9945 -12.546 -1085.96 118.024 6.73362 117.244 -1511.99 ENERGY: 1881 506.8211 4834.4973 12715.9999 39.7556 -235245.8619 9908.8177 48.8895 0.0000 0.0000 -207191.0809 0.0000 -207191.0809 -207191.0809 0.0000 11029.5970 -1180.9613 942428.8637 11029.5970 -1180.9613 LINE MINIMIZER BRACKET: DX 0.000170798 0.00677727 DU -0.166109 270.88 DUDX -1989.43 27.586 79819.3 PRESSURE: 1882 11314.4 38.8715 43.768 36.2411 11618.4 104.101 46.0907 100.907 10158.8 GPRESSURE: 1882 -943.856 2.31719 -27.1441 -12.3444 -1085.48 118.402 6.30861 117.665 -1511.93 ENERGY: 1882 508.3011 4834.9520 12715.9830 39.7715 -235247.3250 9908.1708 48.8888 0.0000 0.0000 -207191.2578 0.0000 -207191.2578 -207191.2578 0.0000 11030.5203 -1180.4209 942428.8637 11030.5203 -1180.4209 LINE MINIMIZER BRACKET: DX 0.000153718 1.70798e-05 DU -0.176987 0.010878 DUDX -1989.43 -174.023 27.586 PRESSURE: 1883 11314.4 38.8726 43.7644 36.2418 11618.4 104.103 46.0875 100.908 10158.8 GPRESSURE: 1883 -943.831 2.31813 -27.1464 -12.3441 -1085.47 118.406 6.30234 117.668 -1511.92 ENERGY: 1883 508.3198 4834.9578 12715.9828 39.7717 -235247.2954 9908.1696 48.8888 0.0000 0.0000 -207191.2049 0.0000 -207191.2049 -207191.2049 0.0000 11030.5384 -1180.4073 942428.8637 11030.5384 -1180.4073 LINE MINIMIZER BRACKET: DX 0.000153718 1.83266e-06 DU -0.176987 0.0529616 DUDX -1989.43 -174.023 -152.462 PRESSURE: 1884 11314.4 38.8715 43.768 36.2411 11618.4 104.101 46.0908 100.907 10158.8 GPRESSURE: 1884 -943.856 2.31719 -27.144 -12.3444 -1085.48 118.402 6.30865 117.665 -1511.93 ENERGY: 1884 508.3011 4834.9520 12715.9830 39.7715 -235247.3251 9908.1708 48.8888 0.0000 0.0000 -207191.2579 0.0000 -207191.2579 -207191.2579 0.0000 11030.5206 -1180.4207 942428.8637 11030.5206 -1180.4207 LINE MINIMIZER REDUCING GRADIENT FROM 50497 TO 50.497 PRESSURE: 1885 11251.1 28.9805 47.9342 26.438 11560.5 77.7345 50.0545 74.3926 10155 GPRESSURE: 1885 -1025.15 -1.19137 -25.1494 -23.7082 -1160.95 82.3452 16.4382 80.1647 -1516.76 ENERGY: 1885 689.4133 4884.6678 12716.7050 41.1991 -235325.0641 9901.3782 48.8514 0.0000 0.0000 -207042.8492 0.0000 -207042.8492 -207042.8492 0.0000 10988.8749 -1234.2859 942428.8637 10988.8749 -1234.2859 LINE MINIMIZER BRACKET: DX 0 0.00417835 DU 0 148.409 DUDX -50497 -50497 121449 PRESSURE: 1886 11297.9 36.769 45.0617 34.1643 11604.3 96.4602 47.3252 93.2222 10159.1 GPRESSURE: 1886 -965.116 2.04888 -26.4907 -14.8969 -1104.16 107.845 9.37249 106.681 -1511.66 ENERGY: 1886 507.8737 4836.2915 12715.8425 39.9539 -235273.4194 9902.4619 48.8629 0.0000 0.0000 -207222.1329 0.0000 -207222.1329 -207222.1329 0.0000 11020.4405 -1193.6433 942428.8637 11020.4405 -1193.6433 LINE MINIMIZER BRACKET: DX 0.00122649 0.00295186 DU -30.8749 179.284 DUDX -50497 23.9199 121449 LINE MINIMIZER REDUCING GRADIENT FROM 58820.6 TO 58.8206 PRESSURE: 1887 11288.4 54.6375 44.9868 52.0315 11612.4 89.5757 47.0626 86.3037 10147.4 GPRESSURE: 1887 -972.997 27.1992 -24.6663 -1.35622 -1086.45 104.126 13.9806 97.4884 -1520.87 ENERGY: 1887 632.9629 4856.9978 12715.7845 40.4429 -235333.0736 9900.8021 48.7817 0.0000 0.0000 -207137.3016 0.0000 -207137.3016 -207137.3016 0.0000 11016.0665 -1193.4370 942428.8637 11016.0665 -1193.4370 LINE MINIMIZER BRACKET: DX 0 0.00300465 DU 0 84.8313 DUDX -58820.6 -58820.6 115172 PRESSURE: 1888 11296.2 43.6594 45.1177 41.0539 11609.3 94.1301 47.3189 90.8812 10155.7 GPRESSURE: 1888 -965.895 11.3328 -25.6866 -9.51565 -1095.63 106.586 11.1532 103.562 -1514.27 ENERGY: 1888 507.3314 4834.3326 12715.6804 40.0629 -235296.8754 9898.6266 48.8300 0.0000 0.0000 -207252.0116 0.0000 -207252.0116 -207252.0116 0.0000 11020.4312 -1191.9303 942428.8637 11020.4312 -1191.9303 LINE MINIMIZER BRACKET: DX 0.00101509 0.00198956 DU -29.8787 114.71 DUDX -58820.6 40.4022 115172 LINE MINIMIZER REDUCING GRADIENT FROM 56739.8 TO 56.7398 PRESSURE: 1889 11261.7 12.7989 28.8058 10.1361 11557.9 125.055 30.8441 121.933 10153.6 GPRESSURE: 1889 -1000.34 -16.0027 -39.6266 -43.5682 -1154.24 148.707 -7.4724 139.676 -1529.05 ENERGY: 1889 636.7011 4866.9843 12715.2754 40.2773 -235378.9942 9908.1664 48.7296 0.0000 0.0000 -207162.8603 0.0000 -207162.8603 -207162.8603 0.0000 10991.0588 -1227.8770 942428.8637 10991.0588 -1227.8770 LINE MINIMIZER BRACKET: DX 0 0.00351755 DU 0 89.1513 DUDX -56739.8 -56739.8 107313 PRESSURE: 1890 11285.5 33.7669 39.68 31.142 11593.7 104.7 41.8238 101.495 10155.7 GPRESSURE: 1890 -976.267 2.57728 -30.3134 -20.5616 -1113.46 121.043 4.93954 115.923 -1518.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 507.4291 4834.6223 12715.2736 39.9070 -235329.9080 9897.4577 48.7826 0.0000 0.0000 -207286.4357 0.0000 -207286.4357 -207286.4357 0.0000 11011.6254 -1202.7682 942428.8637 11011.6254 -1202.7682 LINE MINIMIZER BRACKET: DX 0.00121573 0.00230182 DU -34.4241 123.575 DUDX -56739.8 -1.68564 107313 LINE MINIMIZER REDUCING GRADIENT FROM 53083.9 TO 53.0839 PRESSURE: 1891 11330.7 58.7598 41.497 56.1981 11614.1 87.6415 43.5032 84.4599 10168.7 GPRESSURE: 1891 -936.945 26.0515 -29.3765 2.40643 -1101.39 94.6127 9.75195 95.4007 -1516.54 ENERGY: 1891 634.5690 4855.8665 12714.6502 40.6404 -235386.5638 9905.5965 48.6614 0.0000 0.0000 -207186.5797 0.0000 -207186.5797 -207186.5797 0.0000 11037.8008 -1184.9597 942428.8637 11037.8008 -1184.9597 LINE MINIMIZER BRACKET: DX 0 0.00329713 DU 0 99.856 DUDX -53083.9 -53083.9 113509 PRESSURE: 1892 11301.4 42.5447 40.2045 39.9403 11602.5 99.3071 42.3047 96.11 10160.7 GPRESSURE: 1892 -961.973 10.8212 -29.9425 -12.4713 -1107.09 112.657 6.56457 109.41 -1516.92 ENERGY: 1892 505.4193 4831.6017 12714.8349 39.9001 -235351.4738 9896.6529 48.7299 0.0000 0.0000 -207314.3349 0.0000 -207314.3349 -207314.3349 0.0000 11021.5310 -1195.3271 942428.8637 11021.5310 -1195.3271 LINE MINIMIZER BRACKET: DX 0.00104969 0.00224744 DU -27.8992 127.755 DUDX -53083.9 31.1774 113509 LINE MINIMIZER REDUCING GRADIENT FROM 46990.5 TO 46.9905 PRESSURE: 1893 11258.2 27.9657 47.091 25.5365 11592.4 95.5171 49.0031 92.3123 10146.1 GPRESSURE: 1893 -1021.19 -2.65064 -24.673 -26.8893 -1119.84 107.075 18.3006 105.244 -1530.68 ENERGY: 1893 625.6719 4859.1406 12714.6391 39.8185 -235427.8303 9914.8963 48.6144 0.0000 0.0000 -207225.0495 0.0000 -207225.0495 -207225.0495 0.0000 10998.9098 -1223.9066 942428.8637 10998.9098 -1223.9066 LINE MINIMIZER BRACKET: DX 0 0.00334171 DU 0 89.2854 DUDX -46990.5 -46990.5 100380 PRESSURE: 1894 11289.1 38.5406 42.3827 35.9921 11601.2 98.2957 44.4221 95.0961 10157.1 GPRESSURE: 1894 -978.913 7.07884 -28.1677 -16.4875 -1108.76 111.065 10.4161 108.242 -1520.18 ENERGY: 1894 505.5944 4830.8460 12714.5979 39.7750 -235378.5114 9899.6865 48.6884 0.0000 0.0000 -207339.3232 0.0000 -207339.3232 -207339.3232 0.0000 11015.7999 -1202.6168 942428.8637 11015.7999 -1202.6168 LINE MINIMIZER BRACKET: DX 0.00106519 0.00227652 DU -24.9883 114.274 DUDX -46990.5 -5.3873 100380 LINE MINIMIZER REDUCING GRADIENT FROM 39385.3 TO 39.3853 PRESSURE: 1895 11332.6 51.9649 41.245 49.5596 11626.8 112.965 42.9938 109.743 10173.5 GPRESSURE: 1895 -944.588 22.3006 -36.2268 0.18941 -1091.14 135.578 7.86707 117.578 -1506.85 ENERGY: 1895 630.3632 4851.2868 12715.0165 39.2280 -235435.7751 9914.6307 48.6449 0.0000 0.0000 -207236.6050 0.0000 -207236.6050 -207236.6050 0.0000 11044.2743 -1180.8620 942428.8637 11044.2743 -1180.8620 LINE MINIMIZER BRACKET: DX 0 0.00365501 DU 0 102.718 DUDX -39385.3 -39385.3 95494.7 PRESSURE: 1896 11303.3 43.3523 42.2365 40.8447 11611 102.504 44.1917 99.2972 10162.6 GPRESSURE: 1896 -967.255 12.3376 -30.2922 -10.8067 -1101.14 118.207 9.92267 110.927 -1515.41 ENERGY: 1896 504.9800 4828.0521 12714.4602 39.4886 -235397.5447 9901.5641 48.6593 0.0000 0.0000 -207360.3405 0.0000 -207360.3405 -207360.3405 0.0000 11025.6447 -1194.6019 942428.8637 11025.6447 -1194.6019 LINE MINIMIZER BRACKET: DX 0.0010665 0.00258851 DU -21.0173 123.736 DUDX -39385.3 13.4202 95494.7 LINE MINIMIZER REDUCING GRADIENT FROM 38521.1 TO 38.5211 PRESSURE: 1897 11260.5 27.7994 36.3071 25.4368 11588.5 98.9759 37.9122 95.5251 10193.4 GPRESSURE: 1897 -1017.72 -4.53111 -37.6802 -26.2306 -1141.7 112.342 -0.98312 103.119 -1495.16 ENERGY: 1897 592.5781 4853.5766 12713.8708 40.5256 -235468.7337 9917.1051 48.5639 0.0000 0.0000 -207302.5135 0.0000 -207302.5135 -207302.5135 0.0000 11014.1255 -1218.1920 942428.8637 11014.1255 -1218.1920 LINE MINIMIZER BRACKET: DX 0 0.00353114 DU 0 57.827 DUDX -38521.1 -38521.1 71209.6 PRESSURE: 1898 11289.3 38.5193 40.1722 36.0628 11604.7 101.252 42.0042 97.9599 10174.1 GPRESSURE: 1898 -983.625 7.00418 -32.8079 -15.6228 -1113.47 116.152 6.17102 108.154 -1507.49 ENERGY: 1898 505.0564 4829.0572 12714.0459 39.6861 -235425.0423 9904.4270 48.6197 0.0000 0.0000 -207384.1499 0.0000 -207384.1499 -207384.1499 0.0000 11022.7324 -1201.5292 942428.8637 11022.7324 -1201.5292 LINE MINIMIZER BRACKET: DX 0.00123889 0.00229225 DU -23.8093 81.6363 DUDX -38521.1 -2.23242 71209.6 LINE MINIMIZER REDUCING GRADIENT FROM 41602.3 TO 41.6023 PRESSURE: 1899 11309.6 49.0068 44.7601 46.8011 11618.4 98.3752 46.4149 94.7823 10158.5 GPRESSURE: 1899 -958.991 14.2687 -25.769 -8.24971 -1094.85 108.465 11.4428 106.452 -1533.91 ENERGY: 1899 608.4441 4847.8342 12713.4963 41.1165 -235487.9773 9924.7982 48.5251 0.0000 0.0000 -207303.7628 0.0000 -207303.7628 -207303.7628 0.0000 11028.8422 -1195.9193 942428.8637 11028.8422 -1195.9193 LINE MINIMIZER BRACKET: DX 0 0.00320434 DU 0 80.387 DUDX -41602.3 -41602.3 91712.7 PRESSURE: 1900 11296.9 42.3677 41.6392 39.9905 11610.9 100.52 43.4164 97.1337 10170 GPRESSURE: 1900 -974.893 8.68877 -30.2233 -11.7491 -1104.18 112.288 7.97517 106.172 -1514.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 504.3654 4827.3847 12713.6861 39.9853 -235447.2857 9908.3478 48.5833 0.0000 0.0000 -207404.9330 0.0000 -207404.9330 -207404.9330 0.0000 11025.9255 -1197.7184 942428.8637 11025.9255 -1197.7184 LINE MINIMIZER BRACKET: DX 0.00099947 0.00220487 DU -20.7832 101.17 DUDX -41602.3 23.8866 91712.7 LINE MINIMIZER REDUCING GRADIENT FROM 34968.7 TO 34.9687 PRESSURE: 1901 11262.3 32.9702 37.9077 30.8159 11569.5 105.763 39.6758 102.177 10155.5 GPRESSURE: 1901 -1015.32 -3.3506 -39.7339 -20.079 -1155.38 123.039 7.93469 106.685 -1532.57 ENERGY: 1901 608.6237 4851.1093 12713.0972 39.7819 -235519.7628 9938.6782 48.5192 0.0000 0.0000 -207319.9533 0.0000 -207319.9533 -207319.9533 0.0000 10995.7575 -1234.4218 942428.8637 10995.7575 -1234.4218 LINE MINIMIZER BRACKET: DX 0 0.00383414 DU 0 84.9798 DUDX -34968.7 -34968.7 79286.6 PRESSURE: 1902 11287.5 40.1454 40.6401 37.836 11600.1 102.106 42.4144 98.659 10166.3 GPRESSURE: 1902 -985.689 5.62518 -32.99 -13.6845 -1117.72 115.615 8.10102 106.331 -1518.83 ENERGY: 1902 503.5728 4826.5338 12713.3086 39.8237 -235472.3664 9915.1043 48.5512 0.0000 0.0000 -207425.4719 0.0000 -207425.4719 -207425.4719 0.0000 11017.9806 -1207.4127 942428.8637 11017.9806 -1207.4127 LINE MINIMIZER BRACKET: DX 0.00117336 0.00266077 DU -20.5389 105.519 DUDX -34968.7 4.98828 79286.6 LINE MINIMIZER REDUCING GRADIENT FROM 33245.7 TO 33.2457 PRESSURE: 1903 11318.6 46.1634 41.9455 43.9173 11621.3 94.8927 43.7187 91.2104 10203.8 GPRESSURE: 1903 -958.471 7.83892 -34.468 -13.7649 -1103.74 109.769 7.161 96.4228 -1478.26 ENERGY: 1903 628.2229 4853.2655 12712.1233 39.9440 -235535.4396 9938.2029 48.5069 0.0000 0.0000 -207315.1741 0.0000 -207315.1741 -207315.1741 0.0000 11047.8747 -1180.1565 942428.8637 11047.8747 -1180.1565 LINE MINIMIZER BRACKET: DX 0 0.00411286 DU 0 110.298 DUDX -33245.7 -33245.7 86812.8 PRESSURE: 1904 11297.4 42.596 41.1315 40.3042 11607.8 100.135 42.9047 96.6224 10177.9 GPRESSURE: 1904 -976.647 6.99053 -33.2205 -12.9805 -1111.67 114.101 8.03433 103.635 -1506.44 ENERGY: 1904 502.6733 4825.6210 12712.7881 39.7182 -235492.7976 9919.0537 48.5319 0.0000 0.0000 -207444.4114 0.0000 -207444.4114 -207444.4114 0.0000 11027.7097 -1198.2529 942428.8637 11027.7097 -1198.2529 LINE MINIMIZER BRACKET: DX 0.00113825 0.00297461 DU -18.9395 129.237 DUDX -33245.7 7.46773 86812.8 LINE MINIMIZER REDUCING GRADIENT FROM 33258.2 TO 33.2582 PRESSURE: 1905 11256.1 34.0395 37.1065 31.8756 11608.8 101.076 38.9938 97.2173 10181.2 GPRESSURE: 1905 -1021.96 1.71245 -32.5709 -22.7386 -1107.8 116.991 3.34901 110.735 -1512.74 ENERGY: 1905 611.6225 4852.2941 12711.8444 40.1659 -235565.2597 9942.0423 48.4863 0.0000 0.0000 -207358.8043 0.0000 -207358.8043 -207358.8043 0.0000 11015.3801 -1214.1650 942428.8637 11015.3801 -1214.1650 LINE MINIMIZER BRACKET: DX 0 0.00353952 DU 0 85.6072 DUDX -33258.2 -33258.2 81622.4 PRESSURE: 1906 11286.9 40.7092 40.0622 38.4539 11610.1 100.359 41.8696 96.7459 10179.3 GPRESSURE: 1906 -988.184 6.04666 -32.9057 -15.2376 -1108.43 114.865 6.818 105.594 -1507.78 ENERGY: 1906 503.7658 4826.5100 12712.3467 39.7064 -235516.0094 9923.7418 48.5114 0.0000 0.0000 -207461.4272 0.0000 -207461.4272 -207461.4272 0.0000 11025.4232 -1201.4647 942428.8637 11025.4232 -1201.4647 LINE MINIMIZER BRACKET: DX 0.00102463 0.00251489 DU -17.0157 102.623 DUDX -33258.2 -11.6841 81622.4 LINE MINIMIZER REDUCING GRADIENT FROM 31289.3 TO 31.2893 PRESSURE: 1907 11328.1 53.0334 33.241 51.0185 11616.6 104.64 35.1415 100.478 10168.7 GPRESSURE: 1907 -948.495 23.6485 -39.2898 2.89248 -1102.79 125.482 7.3538 108.11 -1528.57 ENERGY: 1907 586.1969 4840.7357 12711.8480 39.9172 -235577.0641 9951.7828 48.4656 0.0000 0.0000 -207398.1180 0.0000 -207398.1180 -207398.1180 0.0000 11037.8285 -1193.2840 942428.8637 11037.8285 -1193.2840 LINE MINIMIZER BRACKET: DX 0 0.00369009 DU 0 63.3092 DUDX -31289.3 -31289.3 65588.7 PRESSURE: 1908 11301.2 45.19 37.9986 43.0132 11613.6 101.773 39.836 97.9822 10176.9 GPRESSURE: 1908 -974.14 12.2046 -34.8181 -8.94322 -1104.98 118.36 7.16957 106.441 -1513.41 ENERGY: 1908 503.4077 4823.7772 12711.9588 39.6535 -235538.0458 9930.7090 48.4890 0.0000 0.0000 -207480.0505 0.0000 -207480.0505 -207480.0505 0.0000 11030.5584 -1197.5101 942428.8637 11030.5584 -1197.5101 LINE MINIMIZER BRACKET: DX 0.00119164 0.00249845 DU -18.6233 81.9325 DUDX -31289.3 4.14456 65588.7 LINE MINIMIZER REDUCING GRADIENT FROM 29292.2 TO 29.2922 PRESSURE: 1909 11252.7 25.2888 33.6931 23.2332 11592.2 85.3621 35.3887 80.991 10216.6 GPRESSURE: 1909 -1033.61 -9.59103 -37.2011 -33.831 -1147.03 102.066 5.31072 83.5776 -1470.28 ENERGY: 1909 583.0591 4843.8323 12711.3038 39.7901 -235604.0298 9958.7598 48.4888 0.0000 0.0000 -207418.7960 0.0000 -207418.7960 -207418.7960 0.0000 11020.4855 -1216.9725 942428.8637 11020.4855 -1216.9725 LINE MINIMIZER BRACKET: DX 0 0.00361032 DU 0 61.2545 DUDX -29292.2 -29292.2 63226.3 PRESSURE: 1910 11286.9 39.4012 36.7257 37.2629 11608.1 96.5255 38.518 92.5518 10190.3 GPRESSURE: 1910 -991.716 5.83994 -35.5033 -16.3084 -1116.72 113.162 6.66575 99.1473 -1498.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 502.4251 4824.2231 12711.6159 39.6419 -235560.8865 9937.7113 48.4830 0.0000 0.0000 -207496.7862 0.0000 -207496.7862 -207496.7862 0.0000 11028.4503 -1202.4497 942428.8637 11028.4503 -1202.4497 LINE MINIMIZER BRACKET: DX 0.00114307 0.00246725 DU -16.7358 77.9903 DUDX -29292.2 -4.43941 63226.3 LINE MINIMIZER REDUCING GRADIENT FROM 29466.9 TO 29.4669 PRESSURE: 1911 11330.7 40.4541 41.6898 38.4161 11633.5 100.635 43.3211 96.1697 10211.4 GPRESSURE: 1911 -956.739 11.096 -23.0005 -18.6977 -1100.45 115.894 9.67407 102.398 -1483.07 ENERGY: 1911 568.8969 4838.7566 12711.1006 39.7725 -235620.1672 9962.1405 48.4722 0.0000 0.0000 -207451.0279 0.0000 -207451.0279 -207451.0279 0.0000 11058.5286 -1180.0860 942428.8637 11058.5286 -1180.0860 LINE MINIMIZER BRACKET: DX 0 0.00320073 DU 0 45.7583 DUDX -29466.9 -29466.9 58041.4 PRESSURE: 1912 11302.7 40.2014 38.4724 38.0968 11618.1 97.9211 40.2103 93.7823 10197.9 GPRESSURE: 1912 -978.798 8.02488 -31.1753 -16.7299 -1109.77 114.084 7.82198 100.23 -1493.05 ENERGY: 1912 502.1756 4823.9906 12711.2906 39.5738 -235582.5420 9944.3690 48.4719 0.0000 0.0000 -207512.6705 0.0000 -207512.6705 -207512.6705 0.0000 11039.5418 -1193.8754 942428.8637 11039.5418 -1193.8754 LINE MINIMIZER BRACKET: DX 0.00107757 0.00212316 DU -15.8842 61.6425 DUDX -29466.9 -4.82263 58041.4 LINE MINIMIZER REDUCING GRADIENT FROM 29815.8 TO 29.8158 PRESSURE: 1913 11294 47.3043 25.8301 45.4061 11628.2 97.9616 27.4933 93.4047 10198.7 GPRESSURE: 1913 -994.09 21.4207 -44.1317 -5.82755 -1107.92 117.709 -6.44474 98.3177 -1504 ENERGY: 1913 543.6426 4838.6248 12710.7012 40.1272 -235644.3476 9971.2337 48.4276 0.0000 0.0000 -207491.5905 0.0000 -207491.5905 -207491.5905 0.0000 11040.3027 -1202.0040 942428.8637 11040.3027 -1202.0040 LINE MINIMIZER BRACKET: DX 0 0.00283039 DU 0 21.08 DUDX -29815.8 -29815.8 44695.4 PRESSURE: 1914 11299.9 43.3967 33.4723 41.3741 11623 97.9144 35.1813 93.607 10198.8 GPRESSURE: 1914 -984.036 13.724 -36.2987 -12.044 -1107.94 115.511 2.19659 99.4348 -1496.74 ENERGY: 1914 500.9156 4825.4468 12710.9378 39.7027 -235608.7823 9953.7937 48.4508 0.0000 0.0000 -207529.5348 0.0000 -207529.5348 -207529.5348 0.0000 11040.6133 -1196.2384 942428.8637 11040.6133 -1196.2384 LINE MINIMIZER BRACKET: DX 0.00113235 0.00169805 DU -16.8644 37.9444 DUDX -29815.8 -6.24103 44695.4 LINE MINIMIZER REDUCING GRADIENT FROM 26623.9 TO 26.6239 PRESSURE: 1915 11326.3 39.7181 33.7165 37.8867 11614.5 97.2958 35.3946 92.6997 10200.2 GPRESSURE: 1915 -954.191 3.86848 -40.5188 -19.6308 -1117.39 115.536 2.97183 94.5784 -1496.04 ENERGY: 1915 536.9772 4828.3193 12710.7686 39.9200 -235662.9640 9978.3822 48.4217 0.0000 0.0000 -207520.1749 0.0000 -207520.1749 -207520.1749 0.0000 11047.0228 -1189.2068 942428.8637 11047.0228 -1189.2068 LINE MINIMIZER BRACKET: DX 0 0.00282097 DU 0 9.35991 DUDX -26623.9 -26623.9 33251 PRESSURE: 1916 11312.3 42.0718 33.5825 40.1343 11620.1 97.6178 35.2772 93.1833 10199.9 GPRESSURE: 1916 -970.035 9.67073 -38.1685 -15.1159 -1111.17 115.515 2.56019 97.2601 -1495.98 ENERGY: 1916 502.0207 4823.2595 12710.7793 39.7563 -235634.1941 9963.6760 48.4335 0.0000 0.0000 -207546.2688 0.0000 -207546.2688 -207546.2688 0.0000 11044.0956 -1192.3959 942428.8637 11044.0956 -1192.3959 LINE MINIMIZER BRACKET: DX 0.00125419 0.00156679 DU -16.7339 26.0939 DUDX -26623.9 -13.1084 33251 LINE MINIMIZER REDUCING GRADIENT FROM 32209.4 TO 32.2094 PRESSURE: 1917 11294 38.9943 39.1404 37.1568 11622.2 92.9819 40.7689 88.3387 10211.5 GPRESSURE: 1917 -988.937 4.48268 -30.2711 -20.415 -1104.24 107.849 7.58701 90.46 -1483.52 ENERGY: 1917 530.6968 4824.4971 12710.4150 39.5009 -235684.5427 9988.2877 48.4002 0.0000 0.0000 -207542.7451 0.0000 -207542.7451 -207542.7451 0.0000 11042.5817 -1192.2325 942428.8637 11042.5817 -1192.2325 LINE MINIMIZER BRACKET: DX 0 0.00213242 DU 0 3.52368 DUDX -32209.4 -32209.4 35493.2 PRESSURE: 1918 11304.2 40.8926 36.2605 39.0022 11621.9 95.3976 37.9241 90.8642 10205.8 GPRESSURE: 1918 -978.356 7.46073 -34.3634 -17.3988 -1107.04 111.852 5.02149 94.0013 -1489.7 ENERGY: 1918 502.7615 4820.8213 12710.5249 39.5993 -235659.2177 9974.5230 48.4136 0.0000 0.0000 -207562.5741 0.0000 -207562.5741 -207562.5741 0.0000 11043.9529 -1191.6994 942428.8637 11043.9529 -1191.6994 LINE MINIMIZER BRACKET: DX 0.00101418 0.00111824 DU -16.3053 19.829 DUDX -32209.4 -24.5593 35493.2 LINE MINIMIZER REDUCING GRADIENT FROM 26297.7 TO 26.2977 PRESSURE: 1919 11316.1 44.6784 33.2519 42.9003 11629.1 101.33 34.8068 96.6219 10215.8 GPRESSURE: 1919 -970.563 16.8539 -35.6916 -11.3745 -1097.85 119.726 -0.0973679 100.335 -1483.72 ENERGY: 1919 522.4128 4822.4942 12709.7914 39.5769 -235703.1639 9996.7991 48.3802 0.0000 0.0000 -207563.7092 0.0000 -207563.7092 -207563.7092 0.0000 11053.6319 -1184.0453 942428.8637 11053.6319 -1184.0453 PRESSURE: 1920 11324 46.7801 30.2687 45.1134 11630.9 107.304 31.715 102.423 10222.8 GPRESSURE: 1920 -969.439 21.5067 -34.3685 -9.14805 -1101.27 126.91 -3.84617 108.872 -1484.82 TIMING: 1920 CPU: 7.9261, 0.0039736/step Wall: 7.9261, 0.00397359/step, 8.83021e-05 hours remaining, 255.164062 MB of memory 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 629.2244 4845.1318 12709.5948 39.9802 -235739.8073 10024.7478 48.3681 0.0000 0.0000 -207442.7602 0.0000 -207442.7602 -207442.7602 0.0000 11059.2706 -1185.1758 942428.8637 11059.2706 -1185.1758 LINE MINIMIZER BRACKET: DX 0.00235925 0.00235925 DU -1.13508 120.949 DUDX -26297.7 25362.1 77165.6 PRESSURE: 1921 11310.8 43.0283 34.7245 41.1952 11626.2 98.4147 36.3334 93.7922 10211.2 GPRESSURE: 1921 -975.695 9.59076 -32.3092 -16.2065 -1108.15 115.157 4.0609 99.2947 -1490.21 ENERGY: 1921 501.8691 4819.0617 12710.0846 39.5349 -235682.4847 9985.1648 48.3939 0.0000 0.0000 -207578.3756 0.0000 -207578.3756 -207578.3756 0.0000 11049.3976 -1191.3505 942428.8637 11049.3976 -1191.3505 LINE MINIMIZER BRACKET: DX 0.00120159 0.00115767 DU -15.8015 14.6664 DUDX -26297.7 -5.33206 25362.1 LINE MINIMIZER REDUCING GRADIENT FROM 29073.5 TO 29.0735 PRESSURE: 1922 11301.2 44.2868 32.519 42.6221 11634 98.1202 34.0048 93.3114 10222.7 GPRESSURE: 1922 -987.771 8.88202 -38.1277 -17.2565 -1109.1 116.736 0.72554 99.3272 -1484.3 ENERGY: 1922 515.5984 4824.6348 12709.4860 39.5555 -235727.5186 10004.1721 48.3554 0.0000 0.0000 -207585.7164 0.0000 -207585.7164 -207585.7164 0.0000 11052.6533 -1193.7235 942428.8637 11052.6533 -1193.7235 PRESSURE: 1923 11289.1 44.0441 30.3377 42.5492 11637.6 98.2429 31.6996 93.2475 10231.4 GPRESSURE: 1923 -1003.1 6.59228 -43.8427 -19.7671 -1115.15 118.595 -2.62157 99.7171 -1481.26 ENERGY: 1923 600.6975 4846.6961 12709.3720 39.8816 -235766.1491 10027.9000 48.3368 0.0000 0.0000 -207493.2651 0.0000 -207493.2651 -207493.2651 0.0000 11052.6826 -1199.8373 942428.8637 11052.6826 -1199.8373 LINE MINIMIZER BRACKET: DX 0.00196233 0.00196233 DU -7.34078 92.4513 DUDX -29073.5 21641.9 72483 PRESSURE: 1924 11305.6 43.9372 33.4606 42.2012 11631.2 98.1899 34.9977 93.4603 10218.1 GPRESSURE: 1924 -982.224 9.38306 -35.6575 -16.6262 -1108.06 116.026 2.15582 99.2661 -1486.47 ENERGY: 1924 501.0250 4820.2341 12709.6822 39.5094 -235709.0743 9995.5098 48.3694 0.0000 0.0000 -207594.7444 0.0000 -207594.7444 -207594.7444 0.0000 11051.6624 -1192.2507 942428.8637 11051.6624 -1192.2507 LINE MINIMIZER BRACKET: DX 0.00112577 0.000836565 DU -16.3687 9.02793 DUDX -29073.5 5.15579 21641.9 LINE MINIMIZER REDUCING GRADIENT FROM 27875.8 TO 27.8758 PRESSURE: 1925 11334.3 40.8215 44.4253 39.2291 11634.8 95.4457 45.744 90.4829 10228.5 GPRESSURE: 1925 -957.765 2.21848 -24.3535 -20.6433 -1110.52 107.84 14.6909 95.6544 -1481.05 ENERGY: 1925 514.4234 4820.8948 12709.3224 39.4102 -235752.8266 10014.0195 48.3349 0.0000 0.0000 -207606.4213 0.0000 -207606.4213 -207606.4213 0.0000 11065.8885 -1183.1122 942428.8637 11065.8885 -1183.1122 PRESSURE: 1926 11359.9 36.6808 55.2812 35.2328 11634.5 92.7695 56.3823 87.5719 10237.8 GPRESSURE: 1926 -936.677 -6.00827 -13.2825 -25.6085 -1117.14 99.7417 26.8954 92.1873 -1476.78 ENERGY: 1926 586.2375 4835.4573 12709.2928 39.4407 -235790.9985 10036.4998 48.3166 0.0000 0.0000 -207535.7539 0.0000 -207535.7539 -207535.7539 0.0000 11077.3639 -1176.8651 942428.8637 11077.3639 -1176.8651 LINE MINIMIZER BRACKET: DX 0.00189471 0.00189471 DU -11.677 70.6674 DUDX -27875.8 15519.8 59112.7 PRESSURE: 1927 11324.4 42.0557 40.5137 40.4117 11634 96.4224 41.91 91.5429 10225 GPRESSURE: 1927 -966.134 4.90792 -28.3747 -19.0977 -1109.17 110.766 10.2441 96.9307 -1482.85 ENERGY: 1927 502.9138 4819.0661 12709.4132 39.4307 -235737.8300 10006.9463 48.3454 0.0000 0.0000 -207611.7145 0.0000 -207611.7145 -207611.7145 0.0000 11061.1125 -1186.0504 942428.8637 11061.1125 -1186.0504 LINE MINIMIZER BRACKET: DX 0.00121662 0.000678084 DU -16.9702 5.29319 DUDX -27875.8 -32.9954 15519.8 PRESSURE: 1928 11325.4 41.9417 40.8996 40.3034 11634.1 96.3237 42.2892 91.4351 10225.3 GPRESSURE: 1928 -965.28 4.65026 -27.9786 -19.242 -1109.28 110.472 10.6862 96.8032 -1482.65 ENERGY: 1928 503.7280 4819.1689 12709.4022 39.4279 -235739.3354 10007.6254 48.3442 0.0000 0.0000 -207611.6387 0.0000 -207611.6387 -207611.6387 0.0000 11061.6080 -1185.7378 942428.8637 11061.6080 -1185.7378 LINE MINIMIZER BRACKET: DX 0.00121662 6.78084e-05 DU -16.9702 0.0758325 DUDX -27875.8 -32.9954 1521 PRESSURE: 1929 11324.5 42.0459 40.5482 40.4027 11634 96.4128 41.9446 91.5334 10225 GPRESSURE: 1929 -966.05 4.88416 -28.3398 -19.1098 -1109.18 110.737 10.2849 96.919 -1482.83 ENERGY: 1929 502.9918 4819.0756 12709.4121 39.4304 -235737.9781 10007.0099 48.3452 0.0000 0.0000 -207611.7131 0.0000 -207611.7131 -207611.7131 0.0000 11061.1616 -1186.0197 942428.8637 11061.1616 -1186.0197 LINE MINIMIZER BRACKET: DX 0.00121662 6.78084e-06 DU -16.9702 0.00140693 DUDX -27875.8 -32.9954 122.407 PRESSURE: 1930 11324.4 42.0542 40.5163 40.41 11634 96.4196 41.9132 91.5401 10225 GPRESSURE: 1930 -966.115 4.90509 -28.3741 -19.1004 -1109.17 110.76 10.248 96.9287 -1482.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 502.9216 4819.0671 12709.4131 39.4307 -235737.7969 10006.9506 48.3453 0.0000 0.0000 -207611.6685 0.0000 -207611.6685 -207611.6685 0.0000 11061.1210 -1186.0427 942428.8637 11061.1210 -1186.0427 LINE MINIMIZER BRACKET: DX 0.00121662 6.78084e-07 DU -16.9702 0.0459888 DUDX -27875.8 -32.9954 -17.4153 PRESSURE: 1931 11324.4 42.0557 40.5134 40.4117 11634 96.4224 41.91 91.543 10225 GPRESSURE: 1931 -966.133 4.90795 -28.375 -19.0976 -1109.17 110.766 10.2441 96.9308 -1482.85 ENERGY: 1931 502.9138 4819.0661 12709.4132 39.4307 -235737.8307 10006.9463 48.3454 0.0000 0.0000 -207611.7152 0.0000 -207611.7152 -207611.7152 0.0000 11061.1130 -1186.0500 942428.8637 11061.1130 -1186.0500 LINE MINIMIZER REDUCING GRADIENT FROM 31956.1 TO 31.9561 PRESSURE: 1932 11316.5 44.9572 37.7323 43.4424 11650.6 92.4134 38.8407 87.3257 10231.7 GPRESSURE: 1932 -979.552 8.30254 -29.6802 -14.9418 -1096.9 104.813 6.39808 94.1057 -1479.7 ENERGY: 1932 509.7982 4820.5401 12709.1822 39.5682 -235777.3022 10025.6605 48.3207 0.0000 0.0000 -207624.2323 0.0000 -207624.2323 -207624.2323 0.0000 11066.2552 -1185.3842 942428.8637 11066.2552 -1185.3842 PRESSURE: 1933 11306.2 46.6141 34.8817 45.2276 11663.6 88.6876 35.7016 83.3915 10236.7 GPRESSURE: 1933 -995.541 10.4047 -31.0587 -11.9968 -1088.46 99.0394 2.39164 91.5242 -1478.01 ENERGY: 1933 570.7716 4833.8648 12709.2704 39.8745 -235811.5300 10047.7818 48.3131 0.0000 0.0000 -207561.6538 0.0000 -207561.6538 -207561.6538 0.0000 11068.8541 -1187.3365 942428.8637 11068.8541 -1187.3365 LINE MINIMIZER BRACKET: DX 0.00156542 0.00156542 DU -12.5171 62.5785 DUDX -31956.1 15937.2 64002.3 PRESSURE: 1934 11319.4 44.126 38.6695 42.5686 11645.5 93.7221 39.8746 88.7028 10229.6 GPRESSURE: 1934 -974.79 7.31415 -29.2361 -16.1978 -1100.57 106.781 7.70433 95.0254 -1480.58 ENERGY: 1934 501.5001 4818.7306 12709.2238 39.5038 -235764.7456 10019.0577 48.3271 0.0000 0.0000 -207628.4026 0.0000 -207628.4026 -207628.4026 0.0000 11064.8245 -1185.3140 942428.8637 11064.8245 -1185.3140 LINE MINIMIZER BRACKET: DX 0.00104421 0.000521211 DU -16.6874 4.17031 DUDX -31956.1 -28.11 15937.2 LINE MINIMIZER REDUCING GRADIENT FROM 29712.2 TO 29.7122 PRESSURE: 1935 11326.9 40.67 34.7015 39.2568 11641 101.953 35.6106 96.7766 10236 GPRESSURE: 1935 -966.952 5.24151 -34.0117 -21.2014 -1107.33 119.916 1.57452 107.229 -1475.75 ENERGY: 1935 505.4171 4821.8325 12708.8713 39.5925 -235804.0942 10035.1154 48.2994 0.0000 0.0000 -207644.9658 0.0000 -207644.9658 -207644.9658 0.0000 11067.9823 -1183.3418 942428.8637 11067.9823 -1183.3418 PRESSURE: 1936 11332.6 36.5353 30.7917 35.2674 11633.9 110.372 31.4052 105.037 10240.8 GPRESSURE: 1936 -961.421 2.43865 -38.7872 -26.8625 -1117.3 133.196 -4.64949 119.652 -1472.63 ENERGY: 1936 551.7387 4836.4923 12708.8741 39.9037 -235838.4370 10054.0833 48.2832 0.0000 0.0000 -207599.0617 0.0000 -207599.0617 -207599.0617 0.0000 11069.0608 -1183.7829 942428.8637 11069.0608 -1183.7829 LINE MINIMIZER BRACKET: DX 0.00160533 0.00160533 DU -16.5632 45.9041 DUDX -29712.2 9090.06 48104.2 PRESSURE: 1937 11325.3 41.5404 35.6226 40.0937 11642.3 100.013 36.6006 94.872 10234.7 GPRESSURE: 1937 -968.574 5.79519 -32.8963 -19.9708 -1105.43 116.833 3.01786 104.352 -1476.71 ENERGY: 1937 500.6955 4820.0718 12708.9221 39.5518 -235795.2523 10031.1085 48.3049 0.0000 0.0000 -207646.5978 0.0000 -207646.5978 -207646.5978 0.0000 11067.4444 -1183.5714 942428.8637 11067.4444 -1183.5714 LINE MINIMIZER BRACKET: DX 0.00122939 0.000375949 DU -18.1952 1.632 DUDX -29712.2 -16.9989 9090.06 LINE MINIMIZER REDUCING GRADIENT FROM 26626.9 TO 26.6269 PRESSURE: 1938 11323.1 48.0216 39.2597 46.7021 11655.1 93.0975 39.9228 87.7969 10233.9 GPRESSURE: 1938 -967.37 12.2948 -28.8735 -12.5277 -1090.3 108.877 8.28211 97.4408 -1480.57 ENERGY: 1938 511.5071 4820.5958 12708.3297 39.8307 -235832.1535 10047.1878 48.2857 0.0000 0.0000 -207656.4166 0.0000 -207656.4166 -207656.4166 0.0000 11070.6813 -1179.4144 942428.8637 11070.6813 -1179.4144 PRESSURE: 1939 11318.2 53.2211 42.7811 52.0284 11663.4 86.4496 43.1297 80.9877 10232.3 GPRESSURE: 1939 -968.878 17.5213 -25.009 -6.30729 -1079.59 101.13 13.306 90.8235 -1485 ENERGY: 1939 575.5059 4832.6586 12707.9916 40.2671 -235864.2600 10066.2154 48.2825 0.0000 0.0000 -207593.3390 0.0000 -207593.3390 -207593.3390 0.0000 11071.2870 -1177.8222 942428.8637 11071.2870 -1177.8222 LINE MINIMIZER BRACKET: DX 0.00173088 0.00173088 DU -9.81878 63.0777 DUDX -26626.9 15381.9 57575.9 PRESSURE: 1940 11324.2 45.8098 37.9454 44.4437 11651 95.5902 38.7239 90.348 10234.3 GPRESSURE: 1940 -966.841 10.3082 -30.4606 -13.7052 -1095.54 111.86 5.68137 99.4956 -1477.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 501.4022 4819.0563 12708.5166 39.7106 -235819.2060 10040.9874 48.2909 0.0000 0.0000 -207661.2421 0.0000 -207661.2421 -207661.2421 0.0000 11069.8149 -1180.0279 942428.8637 11069.8149 -1180.0279 LINE MINIMIZER BRACKET: DX 0.00109861 0.000632264 DU -14.6443 4.82547 DUDX -26626.9 15.4891 15381.9 LINE MINIMIZER REDUCING GRADIENT FROM 29518.2 TO 29.5182 PRESSURE: 1941 11328.8 41.4301 39.8242 40.1695 11640.5 91.9946 40.2817 86.6234 10230.7 GPRESSURE: 1941 -965.422 6.4846 -27.1535 -16.8846 -1106.06 106.674 9.31122 96.201 -1482.82 ENERGY: 1941 509.1215 4818.9878 12708.1545 39.8593 -235856.1191 10057.6648 48.2803 0.0000 0.0000 -207674.0510 0.0000 -207674.0510 -207674.0510 0.0000 11066.6700 -1184.7678 942428.8637 11066.6700 -1184.7678 PRESSURE: 1942 11331.5 36.2092 41.7754 35.0542 11626.7 88.563 41.9092 83.0619 10225.8 GPRESSURE: 1942 -966.283 1.81617 -23.8424 -20.8734 -1120.27 101.615 12.8743 93.1059 -1489.08 ENERGY: 1942 562.9939 4829.9809 12708.0530 40.1134 -235888.2276 10077.2642 48.2816 0.0000 0.0000 -207621.5405 0.0000 -207621.5405 -207621.5405 0.0000 11061.3380 -1191.8759 942428.8637 11061.3380 -1191.8759 LINE MINIMIZER BRACKET: DX 0.00153388 0.00153388 DU -12.8089 52.5104 DUDX -29518.2 12928.5 55665.2 PRESSURE: 1943 11327.6 42.8451 39.249 41.5527 11644.1 93.0745 39.8031 87.7426 10231.9 GPRESSURE: 1943 -965.607 7.73048 -28.1585 -15.8384 -1102.47 108.242 8.22229 97.183 -1481.14 ENERGY: 1943 501.8905 4817.8459 12708.2370 39.8030 -235845.4050 10052.2983 48.2823 0.0000 0.0000 -207677.0481 0.0000 -207677.0481 -207677.0481 0.0000 11067.8611 -1183.0722 942428.8637 11067.8611 -1183.0722 LINE MINIMIZER BRACKET: DX 0.00106791 0.000465966 DU -15.806 2.99717 DUDX -29518.2 2.74111 12928.5 LINE MINIMIZER REDUCING GRADIENT FROM 26747.5 TO 26.7475 PRESSURE: 1944 11329.6 43.4656 33.92 42.2853 11655.7 99.2465 34.1245 93.8307 10250.6 GPRESSURE: 1944 -968.121 7.01703 -33.904 -18.0819 -1096.67 117.432 -0.336024 107.435 -1461.2 ENERGY: 1944 505.7701 4818.3068 12707.8384 39.6299 -235878.0551 10066.1088 48.2754 0.0000 0.0000 -207692.1256 0.0000 -207692.1256 -207692.1256 0.0000 11078.6480 -1175.3325 942428.8637 11078.6480 -1175.3325 PRESSURE: 1945 11330 43.2646 28.5564 42.1961 11664.4 105.489 28.4131 99.9905 10268.1 GPRESSURE: 1945 -972.372 5.42223 -39.7419 -21.161 -1094.12 126.614 -9.04381 117.739 -1442.41 ENERGY: 1945 551.6123 4828.9981 12707.7389 39.6501 -235905.7093 10083.0509 48.2845 0.0000 0.0000 -207646.3745 0.0000 -207646.3745 -207646.3745 0.0000 11087.4673 -1169.6321 942428.8637 11087.4673 -1169.6321 LINE MINIMIZER BRACKET: DX 0.00169518 0.00169518 DU -15.0774 45.7511 DUDX -26747.5 9021.38 44970.6 PRESSURE: 1946 11329.3 43.3861 35.2643 42.1773 11653.1 97.6849 35.5584 92.29 10246 GPRESSURE: 1946 -967.314 7.27918 -32.4513 -17.4383 -1097.83 115.118 1.83577 104.845 -1466.1 ENERGY: 1946 500.8406 4817.2247 12707.9105 39.6553 -235870.2555 10062.3441 48.2756 0.0000 0.0000 -207694.0047 0.0000 -207694.0047 -207694.0047 0.0000 11076.1257 -1177.0806 942428.8637 11076.1257 -1177.0806 LINE MINIMIZER BRACKET: DX 0.00126838 0.000426801 DU -16.9566 1.87914 DUDX -26747.5 -1.814 9021.38 LINE MINIMIZER REDUCING GRADIENT FROM 29352.3 TO 29.3523 PRESSURE: 1947 11344.9 41.8199 35.7986 40.742 11653 96.1334 35.6565 90.6521 10248.7 GPRESSURE: 1947 -956.558 6.41237 -31.8967 -17.184 -1101.4 112.804 0.475673 103.53 -1468.57 ENERGY: 1947 507.3685 4820.9348 12707.3913 39.6888 -235909.3778 10077.5631 48.2840 0.0000 0.0000 -207708.1472 0.0000 -207708.1472 -207708.1472 0.0000 11082.2094 -1175.5071 942428.8637 11082.2094 -1175.5071 PRESSURE: 1948 11358.9 39.3473 36.223 38.4005 11649.3 94.6977 35.6457 89.1321 10250.5 GPRESSURE: 1948 -947.637 4.69659 -31.4979 -17.7498 -1108.59 110.588 -1.10089 102.383 -1471.76 ENERGY: 1948 558.1578 4836.0975 12707.1700 39.9086 -235943.1428 10096.1209 48.3067 0.0000 0.0000 -207657.3814 0.0000 -207657.3814 -207657.3814 0.0000 11086.2224 -1175.9945 942428.8637 11086.2224 -1175.9945 LINE MINIMIZER BRACKET: DX 0.00158044 0.00158044 DU -14.1425 50.7659 DUDX -29352.3 11552.9 52790.6 PRESSURE: 1949 11340.7 42.3457 35.6634 41.2307 11653.4 96.5482 35.6444 91.0928 10248 GPRESSURE: 1949 -959.4 6.73388 -32.0364 -17.1803 -1100.03 113.437 0.88877 103.873 -1467.79 ENERGY: 1949 501.0472 4818.7362 12707.5075 39.6605 -235898.9115 10072.9500 48.2802 0.0000 0.0000 -207710.7300 0.0000 -207710.7300 -207710.7300 0.0000 11080.7068 -1175.7392 942428.8637 11080.7068 -1175.7392 LINE MINIMIZER BRACKET: DX 0.00113513 0.000445302 DU -16.7253 2.58277 DUDX -29352.3 -6.37842 11552.9 LINE MINIMIZER REDUCING GRADIENT FROM 27685.1 TO 27.6851 PRESSURE: 1950 11344.5 53.3013 41.9484 52.3115 11676.5 86.0802 41.4207 80.5251 10242.8 GPRESSURE: 1950 -956.692 18.3231 -25.8315 -2.64601 -1079.05 99.7825 9.73283 90.4555 -1479.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 514.0899 4819.2657 12706.9830 39.6268 -235934.7254 10089.9033 48.2926 0.0000 0.0000 -207716.5641 0.0000 -207716.5641 -207716.5641 0.0000 11087.9280 -1171.6650 942428.8637 11087.9280 -1171.6650 PRESSURE: 1951 11345.7 62.9384 48.5621 62.0737 11694.4 76.1569 47.5231 70.5019 10236.4 GPRESSURE: 1951 -956.696 28.577 -19.4116 10.5817 -1063.37 86.6815 18.7356 77.6237 -1491.83 ENERGY: 1951 589.5637 4833.0105 12706.7550 39.7078 -235964.4664 10110.3747 48.3203 0.0000 0.0000 -207636.7343 0.0000 -207636.7343 -207636.7343 0.0000 11092.1638 -1170.6327 942428.8637 11092.1638 -1170.6327 LINE MINIMIZER BRACKET: DX 0.00175241 0.00175241 DU -5.83404 79.8297 DUDX -27685.1 21077.4 70063.4 PRESSURE: 1952 11343.2 48.7423 39.1916 47.6992 11667.2 90.5326 38.8825 85.0205 10245.2 GPRESSURE: 1952 -957.51 13.4896 -28.5387 -8.74933 -1087.44 105.611 5.89041 96.1744 -1474.16 ENERGY: 1952 500.8114 4817.4002 12707.1731 39.6273 -235919.9482 10082.1661 48.2854 0.0000 0.0000 -207724.4847 0.0000 -207724.4847 -207724.4847 0.0000 11085.1902 -1173.0361 942428.8637 11085.1902 -1173.0361 LINE MINIMIZER BRACKET: DX 0.000995722 0.000756686 DU -13.7547 7.92061 DUDX -27685.1 -4.9201 21077.4 LINE MINIMIZER REDUCING GRADIENT FROM 25156.2 TO 25.1562 PRESSURE: 1953 11342.8 42.7291 40.1595 41.8014 11639.8 91.8168 39.3154 86.1966 10263.9 GPRESSURE: 1953 -959.389 5.15252 -27.9593 -16.5514 -1119.15 107.488 7.77262 98.6528 -1454.73 ENERGY: 1953 516.4282 4820.0147 12706.7339 39.4110 -235960.9615 10098.9083 48.2820 0.0000 0.0000 -207731.1833 0.0000 -207731.1833 -207731.1833 0.0000 11082.1784 -1177.7554 942428.8637 11082.1784 -1177.7554 PRESSURE: 1954 11340.1 35.4645 41.1141 34.6525 11607.3 93.3325 39.7347 87.6038 10280.8 GPRESSURE: 1954 -963.88 -4.38644 -27.3878 -25.5101 -1156.3 109.597 9.5898 101.393 -1437.06 ENERGY: 1954 594.7267 4838.6482 12706.6876 39.4485 -235994.7757 10119.6376 48.3037 0.0000 0.0000 -207647.3235 0.0000 -207647.3235 -207647.3235 0.0000 11076.0374 -1185.7468 942428.8637 11076.0374 -1185.7468 LINE MINIMIZER BRACKET: DX 0.00205634 0.00205634 DU -6.69868 83.8598 DUDX -25156.2 18709.5 62895.9 PRESSURE: 1955 11343.3 45.4352 39.7552 44.4581 11652.1 91.2431 39.1392 85.6677 10256.2 GPRESSURE: 1955 -958.258 8.83964 -28.2019 -13.0927 -1104.98 106.661 6.98757 97.5631 -1462.77 ENERGY: 1955 502.0972 4816.9616 12706.8729 39.4721 -235944.3714 10091.3287 48.2804 0.0000 0.0000 -207739.3586 0.0000 -207739.3586 -207739.3586 0.0000 11083.8513 -1175.3357 942428.8637 11083.8513 -1175.3357 LINE MINIMIZER BRACKET: DX 0.00118064 0.000875699 DU -14.874 8.17529 DUDX -25156.2 -9.39678 18709.5 LINE MINIMIZER REDUCING GRADIENT FROM 25359.4 TO 25.3594 PRESSURE: 1956 11343.4 53.0502 33.778 52.2048 11674.5 95.6646 32.6687 90.0379 10260.2 GPRESSURE: 1956 -958.059 12.1917 -32.5219 -7.46936 -1080.23 112.42 -4.63446 105.942 -1460.66 ENERGY: 1956 510.3438 4821.0451 12706.3485 39.7480 -235980.4390 10106.2363 48.2790 0.0000 0.0000 -207748.4384 0.0000 -207748.4384 -207748.4384 0.0000 11092.6740 -1166.3158 942428.8637 11092.6740 -1166.3158 PRESSURE: 1957 11341.3 59.6408 27.5696 58.9267 11691.8 100.11 25.9654 94.4325 10262.2 GPRESSURE: 1957 -960.164 14.5259 -37.1284 -2.79506 -1060.75 118.224 -16.6112 114.346 -1460.35 ENERGY: 1957 579.3329 4840.8909 12706.2028 40.3052 -236008.4881 10125.2833 48.2919 0.0000 0.0000 -207668.1809 0.0000 -207668.1809 -207668.1809 0.0000 11098.4302 -1160.4206 942428.8637 11098.4302 -1160.4206 LINE MINIMIZER BRACKET: DX 0.00211582 0.00211582 DU -9.07975 80.2574 DUDX -25359.4 16771.2 59161.6 PRESSURE: 1958 11343.6 50.1373 36.1798 49.2398 11666.2 93.896 35.2661 88.2901 10258.8 GPRESSURE: 1958 -957.855 10.9698 -30.7754 -9.59069 -1089.45 110.118 0.0290041 102.597 -1461.28 ENERGY: 1958 499.7878 4817.5198 12706.5120 39.6046 -235967.0552 10099.8313 48.2778 0.0000 0.0000 -207755.5218 0.0000 -207755.5218 -207755.5218 0.0000 11089.5326 -1169.5258 942428.8637 11089.5326 -1169.5258 LINE MINIMIZER BRACKET: DX 0.00127345 0.000842368 DU -16.1631 7.08338 DUDX -25359.4 -32.4858 16771.2 PRESSURE: 1959 11343.6 50.4355 35.9412 49.5434 11667.1 94.0692 35.0086 88.4621 10259 GPRESSURE: 1959 -957.853 11.0994 -30.9482 -9.37166 -1088.49 110.342 -0.434466 102.929 -1461.19 ENERGY: 1959 500.4103 4817.7595 12706.4930 39.6170 -235968.4373 10100.4448 48.2779 0.0000 0.0000 -207755.4350 0.0000 -207755.4350 -207755.4350 0.0000 11089.8705 -1169.1806 942428.8637 11089.8705 -1169.1806 LINE MINIMIZER BRACKET: DX 0.00127345 8.42368e-05 DU -16.1631 0.086745 DUDX -25359.4 -32.4858 1645.82 PRESSURE: 1960 11343.6 50.1641 36.1559 49.2673 11666.3 93.9127 35.2411 88.3061 10258.8 GPRESSURE: 1960 -955.05 12.1316 -28.9418 -8.31998 -1089.01 111.13 2.49617 103.157 -1462.23 TIMING: 1960 CPU: 8.08267, 0.00391421/step Wall: 8.08267, 0.00391421/step, 4.34912e-05 hours remaining, 255.164062 MB of memory 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 499.8457 4817.5426 12706.5101 39.6059 -235967.1547 10099.8942 48.2778 0.0000 0.0000 -207755.4783 0.0000 -207755.4783 -207755.4783 0.0000 11089.5727 -1168.7652 942428.8637 11089.5727 -1168.7652 LINE MINIMIZER BRACKET: DX 0.00127345 8.42368e-06 DU -16.1631 0.0434412 DUDX -25359.4 -32.4858 135.27 PRESSURE: 1961 11343.6 50.1429 36.1789 49.2458 11666.2 93.8975 35.265 88.2914 10258.8 GPRESSURE: 1961 -955.059 12.1233 -28.9265 -8.33412 -1089.1 111.11 2.53773 103.13 -1462.25 ENERGY: 1961 499.7936 4817.5221 12706.5118 39.6048 -235967.0577 10099.8369 48.2778 0.0000 0.0000 -207755.5107 0.0000 -207755.5107 -207755.5107 0.0000 11089.5369 -1168.8011 942428.8637 11089.5369 -1168.8011 LINE MINIMIZER BRACKET: DX 0.00127345 8.42368e-07 DU -16.1631 0.0110173 DUDX -25359.4 -32.4858 -15.8895 PRESSURE: 1962 11343.6 50.1368 36.1797 49.2397 11666.2 93.8959 35.266 88.2903 10258.8 GPRESSURE: 1962 -955.059 12.1197 -28.9248 -8.33874 -1089.11 111.106 2.54072 103.129 -1462.25 ENERGY: 1962 499.7878 4817.5198 12706.5120 39.6046 -235967.0530 10099.8312 48.2778 0.0000 0.0000 -207755.5196 0.0000 -207755.5196 -207755.5196 0.0000 11089.5338 -1168.8044 942428.8637 11089.5338 -1168.8044 LINE MINIMIZER REDUCING GRADIENT FROM 28783.7 TO 28.7837 PRESSURE: 1963 11339.6 42.3607 39.7049 41.5716 11646.9 87.5788 38.3297 81.9765 10254.4 GPRESSURE: 1963 -962.981 2.97042 -23.6598 -15.2681 -1107.98 105.243 3.41267 97.3497 -1470.24 ENERGY: 1963 515.6771 4822.5525 12706.0919 39.8579 -236009.6420 10115.2042 48.2816 0.0000 0.0000 -207761.9770 0.0000 -207761.9770 -207761.9770 0.0000 11080.2919 -1180.4017 942428.8637 11080.2919 -1180.4017 PRESSURE: 1964 11333.3 33.3154 43.5058 32.6345 11621.6 81.7807 41.6671 76.1824 10248.9 GPRESSURE: 1964 -972.931 -7.43967 -18.1539 -23.4069 -1132.57 99.9524 4.43178 92.1076 -1479.01 ENERGY: 1964 597.4467 4841.7701 12706.0093 40.3181 -236044.2459 10134.9214 48.3053 0.0000 0.0000 -207675.4749 0.0000 -207675.4749 -207675.4749 0.0000 11067.9517 -1194.8387 942428.8637 11067.9517 -1194.8387 LINE MINIMIZER BRACKET: DX 0.00182968 0.00182968 DU -6.45734 86.5021 DUDX -28783.7 21779.1 72879.8 PRESSURE: 1965 11341.6 45.8635 38.1526 45.0279 11656 90.2269 36.9754 84.6239 10256.4 GPRESSURE: 1965 -959.299 7.05918 -25.9575 -12.1316 -1099.15 107.688 3.01356 99.7642 -1466.68 ENERGY: 1965 500.7587 4818.6653 12706.2313 39.7234 -235992.3060 10108.0944 48.2776 0.0000 0.0000 -207770.5554 0.0000 -207770.5554 -207770.5554 0.0000 11084.6653 -1175.0444 942428.8637 11084.6653 -1175.0444 LINE MINIMIZER BRACKET: DX 0.00104241 0.000787267 DU -15.0358 8.57846 DUDX -28783.7 -40.5075 21779.1 PRESSURE: 1966 11341.4 45.5182 38.3093 44.6867 11655.1 89.9571 37.1123 84.3543 10256.2 GPRESSURE: 1966 -959.651 6.65371 -25.7249 -12.4408 -1099.99 107.437 3.05608 99.518 -1467.03 ENERGY: 1966 501.7013 4818.9364 12706.2146 39.7351 -235994.1092 10108.7666 48.2778 0.0000 0.0000 -207770.4773 0.0000 -207770.4773 -207770.4773 0.0000 11084.2507 -1175.5585 942428.8637 11084.2507 -1175.5585 LINE MINIMIZER BRACKET: DX 0.00104241 7.87267e-05 DU -15.0358 0.0781744 DUDX -28783.7 -40.5075 2136.61 PRESSURE: 1967 11341.6 45.8278 38.1745 44.9927 11655.9 90.1979 36.9956 84.5945 10256.4 GPRESSURE: 1967 -959.337 7.01692 -25.9265 -12.1611 -1099.23 107.661 3.02467 99.7367 -1466.72 ENERGY: 1967 500.8474 4818.6912 12706.2296 39.7245 -235992.4720 10108.1606 48.2776 0.0000 0.0000 -207770.5410 0.0000 -207770.5410 -207770.5410 0.0000 11084.6238 -1175.0957 942428.8637 11084.6238 -1175.0957 LINE MINIMIZER BRACKET: DX 0.00104241 7.87267e-06 DU -15.0358 0.0143917 DUDX -28783.7 -40.5075 177.178 PRESSURE: 1968 11341.6 45.8603 38.1585 45.0246 11656 90.2264 36.9812 84.6231 10256.4 GPRESSURE: 1968 -959.297 7.05453 -25.9495 -12.1343 -1099.15 107.688 3.01823 99.7645 -1466.69 ENERGY: 1968 500.7675 4818.6679 12706.2312 39.7235 -235992.3066 10108.1030 48.2776 0.0000 0.0000 -207770.5361 0.0000 -207770.5361 -207770.5361 0.0000 11084.6631 -1175.0466 942428.8637 11084.6631 -1175.0466 LINE MINIMIZER BRACKET: DX 0.00104241 7.87267e-07 DU -15.0358 0.0193783 DUDX -28783.7 -40.5075 -18.5679 PRESSURE: 1969 11341.6 45.8634 38.1526 45.028 11656 90.227 36.9755 84.624 10256.4 GPRESSURE: 1969 -959.298 7.05908 -25.9575 -12.1316 -1099.15 107.688 3.01361 99.7643 -1466.68 ENERGY: 1969 500.7587 4818.6653 12706.2313 39.7234 -235992.3057 10108.0944 48.2776 0.0000 0.0000 -207770.5551 0.0000 -207770.5551 -207770.5551 0.0000 11084.6659 -1175.0438 942428.8637 11084.6659 -1175.0438 LINE MINIMIZER REDUCING GRADIENT FROM 28355.1 TO 28.3551 PRESSURE: 1970 11361.2 54.2074 41.4407 53.4645 11680.6 84.3736 39.8089 78.7871 10263.1 GPRESSURE: 1970 -937.843 11.6494 -24.9925 -4.89716 -1078.71 100.814 7.46112 91.1109 -1461.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 512.6004 4816.1253 12705.8810 39.7391 -236025.1296 10120.5026 48.2781 0.0000 0.0000 -207782.0030 0.0000 -207782.0030 -207782.0030 0.0000 11101.6288 -1159.2485 942428.8637 11101.6288 -1159.2485 PRESSURE: 1971 11379.4 61.8271 44.6855 61.1768 11700.8 78.6545 42.5988 73.084 10267.8 GPRESSURE: 1971 -917.953 15.4495 -24.09 1.6567 -1062.96 94.0959 11.7594 82.5492 -1457.48 ENERGY: 1971 579.1958 4827.9048 12705.8517 39.9018 -236049.9427 10137.2097 48.2949 0.0000 0.0000 -207711.5840 0.0000 -207711.5840 -207711.5840 0.0000 11115.9731 -1146.1296 942428.8637 11115.9731 -1146.1296 LINE MINIMIZER BRACKET: DX 0.00184242 0.00184242 DU -11.4479 70.419 DUDX -28355.1 15933.5 60587.4 PRESSURE: 1972 11354.3 51.2832 40.2594 50.5061 11672.3 86.4629 38.791 80.8693 10260.9 GPRESSURE: 1972 -945.365 10.0778 -25.3372 -7.42361 -1085.52 103.27 5.8735 94.2123 -1462.95 ENERGY: 1972 502.0430 4815.3793 12705.9700 39.7164 -236014.2331 10115.5716 48.2760 0.0000 0.0000 -207787.2768 0.0000 -207787.2768 -207787.2768 0.0000 11095.8376 -1164.6107 942428.8637 11095.8376 -1164.6107 LINE MINIMIZER BRACKET: DX 0.00117966 0.000662758 DU -16.7218 5.27381 DUDX -28355.1 -38.8686 15933.5 PRESSURE: 1973 11355 51.5856 40.3777 50.8124 11673.1 86.2489 38.8934 80.6564 10261.2 GPRESSURE: 1973 -944.607 10.2458 -25.3014 -7.16112 -1084.82 103.018 6.03395 93.8962 -1462.76 ENERGY: 1973 502.7800 4815.3702 12705.9593 39.7178 -236015.3814 10116.0372 48.2761 0.0000 0.0000 -207787.2407 0.0000 -207787.2407 -207787.2407 0.0000 11096.4285 -1164.0625 942428.8637 11096.4285 -1164.0625 LINE MINIMIZER BRACKET: DX 0.00117966 6.62758e-05 DU -16.7218 0.0360938 DUDX -28355.1 -38.8686 1555.88 PRESSURE: 1974 11354.4 51.3195 40.2737 50.5438 11672.3 86.4395 38.8039 80.8466 10260.9 GPRESSURE: 1974 -945.287 10.102 -25.3302 -7.3902 -1085.45 103.243 5.89025 94.1792 -1462.93 ENERGY: 1974 502.1135 4815.3775 12705.9689 39.7166 -236014.3578 10115.6183 48.2760 0.0000 0.0000 -207787.2870 0.0000 -207787.2870 -207787.2870 0.0000 11095.8948 -1164.5574 942428.8637 11095.8948 -1164.5574 LINE MINIMIZER BRACKET: DX 6.62758e-06 5.96482e-05 DU -0.0101876 0.0462814 DUDX -38.8686 120.516 1555.88 PRESSURE: 1975 11354.4 51.3181 40.2731 50.5413 11672.3 86.4379 38.8031 80.8452 10260.9 GPRESSURE: 1975 -945.291 10.102 -25.33 -7.39267 -1085.46 103.24 5.891 94.1783 -1462.94 ENERGY: 1975 502.1064 4815.3777 12705.9690 39.7166 -236014.3396 10115.6114 48.2760 0.0000 0.0000 -207787.2826 0.0000 -207787.2826 -207787.2826 0.0000 11095.8885 -1164.5628 942428.8637 11095.8885 -1164.5628 LINE MINIMIZER BRACKET: DX 6.62758e-07 5.96482e-05 DU -0.00444195 0.0462814 DUDX 104.605 120.516 1555.88 PRESSURE: 1976 11354.4 51.3196 40.2739 50.5439 11672.3 86.4395 38.8039 80.8466 10260.9 GPRESSURE: 1976 -945.287 10.102 -25.33 -7.39011 -1085.45 103.243 5.8902 94.1793 -1462.93 ENERGY: 1976 502.1135 4815.3775 12705.9689 39.7166 -236014.3579 10115.6183 48.2760 0.0000 0.0000 -207787.2871 0.0000 -207787.2871 -207787.2871 0.0000 11095.8947 -1164.5575 942428.8637 11095.8947 -1164.5575 LINE MINIMIZER REDUCING GRADIENT FROM 25622 TO 25.622 PRESSURE: 1977 11353.5 43.3423 38.2372 42.7053 11655.9 86.5523 36.3246 80.9513 10273.2 GPRESSURE: 1977 -953.207 2.06399 -27.9614 -15.8218 -1109 102.28 2.85468 93.9552 -1455.21 ENERGY: 1977 516.9075 4821.2742 12705.7603 39.8109 -236053.1115 10129.2706 48.2846 0.0000 0.0000 -207791.8034 0.0000 -207791.8034 -207791.8034 0.0000 11094.1745 -1172.4742 942428.8637 11094.1745 -1172.4742 PRESSURE: 1978 11351 33.9275 36.1336 33.4301 11633.1 87.0626 33.7775 81.4521 10283.7 GPRESSURE: 1978 -962.462 -7.38459 -30.6488 -25.6016 -1138.6 101.753 -0.321746 94.0715 -1448.9 ENERGY: 1978 598.4731 4843.1783 12705.9199 40.1608 -236083.5573 10147.6299 48.3090 0.0000 0.0000 -207699.8862 0.0000 -207699.8862 -207699.8862 0.0000 11089.2610 -1183.3203 942428.8637 11089.2610 -1183.3203 LINE MINIMIZER BRACKET: DX 0.00204568 0.00204568 DU -4.51639 91.9172 DUDX -25622 21278 68658.7 PRESSURE: 1979 11354.1 47.1335 39.1665 46.4337 11664.2 86.4542 37.4547 80.856 10267.8 GPRESSURE: 1979 -949.434 5.87504 -26.7662 -11.8297 -1097.57 102.66 4.24754 94.0166 -1458.52 ENERGY: 1979 501.9113 4816.6447 12705.8093 39.7366 -236036.5601 10122.5419 48.2787 0.0000 0.0000 -207801.6376 0.0000 -207801.6376 -207801.6376 0.0000 11095.3637 -1168.5066 942428.8637 11095.3637 -1168.5066 LINE MINIMIZER BRACKET: DX 0.00111899 0.00092669 DU -14.3505 9.83416 DUDX -25622 -24.4601 21278 LINE MINIMIZER REDUCING GRADIENT FROM 26849.3 TO 26.8493 PRESSURE: 1980 11358.6 54.776 40.8087 54.2197 11697.1 89.6124 38.5546 83.9242 10284.5 GPRESSURE: 1980 -947.974 16.1277 -21.1362 -3.98687 -1067.09 105.681 2.68531 100.215 -1443.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 515.6936 4819.9857 12704.9294 39.6869 -236066.8752 10135.3085 48.2985 0.0000 0.0000 -207802.9726 0.0000 -207802.9726 -207802.9726 0.0000 11113.3961 -1152.8956 942428.8637 11113.3961 -1152.8956 PRESSURE: 1981 11361 61.3498 42.5238 60.9362 11723.4 93.1381 39.7262 87.3602 10299.1 GPRESSURE: 1981 -948.162 25.1254 -16.7003 4.149 -1044.22 109.616 0.611163 105.72 -1432.3 ENERGY: 1981 603.1913 4840.7616 12704.5212 40.0155 -236088.3509 10152.9222 48.3369 0.0000 0.0000 -207698.6023 0.0000 -207698.6023 -207698.6023 0.0000 11127.8214 -1141.5606 942428.8637 11127.8214 -1141.5606 LINE MINIMIZER BRACKET: DX 0.00200921 0.00200921 DU -1.33503 104.37 DUDX -26849.3 25567.9 78386.9 PRESSURE: 1982 11356.7 51.1865 40.0042 50.5606 11681.9 88.033 38.0141 82.3886 10276.7 GPRESSURE: 1982 -948.641 11.3494 -23.313 -8.31132 -1080.67 103.895 3.65887 97.6333 -1449.85 ENERGY: 1982 499.7851 4816.1577 12705.2992 39.6641 -236053.1730 10128.5241 48.2865 0.0000 0.0000 -207815.4563 0.0000 -207815.4563 -207815.4563 0.0000 11105.0733 -1159.7212 942428.8637 11105.0733 -1159.7212 LINE MINIMIZER BRACKET: DX 0.00103005 0.00097916 DU -13.8187 12.4837 DUDX -26849.3 -23.9219 25567.9 LINE MINIMIZER REDUCING GRADIENT FROM 22392.7 TO 22.3927 PRESSURE: 1983 11357.4 37.562 35.6087 37.0247 11648.4 80.4908 32.8997 74.7066 10268.2 GPRESSURE: 1983 -946.903 -0.836731 -27.0933 -19.7677 -1117.38 98.072 -1.36693 87.7848 -1461.12 ENERGY: 1983 524.8416 4822.6217 12704.2683 39.6104 -236097.7681 10144.6219 48.3307 0.0000 0.0000 -207813.4735 0.0000 -207813.4735 -207813.4735 0.0000 11091.3485 -1175.1312 942428.8637 11091.3485 -1175.1312 LINE MINIMIZER BRACKET: DX 0 0.00252166 DU 0 1.98286 DUDX -22392.7 -22392.7 24034.6 PRESSURE: 1984 11357.3 44.8111 37.9315 44.2278 11666.6 84.3655 35.5937 78.6534 10273 GPRESSURE: 1984 -947.628 5.6672 -25.0938 -13.6514 -1097.48 101.045 1.28773 92.858 -1454.95 ENERGY: 1984 501.7247 4816.8298 12704.7344 39.6038 -236075.9789 10135.6218 48.3051 0.0000 0.0000 -207829.1594 0.0000 -207829.1594 -207829.1594 0.0000 11098.9481 -1166.6881 942428.8637 11098.9481 -1166.6881 LINE MINIMIZER BRACKET: DX 0.00121806 0.0013036 DU -13.7031 15.686 DUDX -22392.7 -32.0368 24034.6 PRESSURE: 1985 11357.3 44.0951 37.7101 43.5161 11664.9 83.976 35.3344 78.2572 10272.5 GPRESSURE: 1985 -947.538 5.02612 -25.2845 -14.2562 -1099.38 100.746 1.03232 92.3481 -1455.55 ENERGY: 1985 503.0574 4817.1724 12704.6813 39.6012 -236078.2726 10136.4468 48.3074 0.0000 0.0000 -207829.0062 0.0000 -207829.0062 -207829.0062 0.0000 11098.2347 -1167.4891 942428.8637 11098.2347 -1167.4891 LINE MINIMIZER BRACKET: DX 0.00121806 0.00013036 DU -13.7031 0.153276 DUDX -22392.7 -32.0368 2367.95 PRESSURE: 1986 11357.3 44.7325 37.9146 44.1498 11666.5 84.3302 35.5729 78.6174 10272.9 GPRESSURE: 1986 -947.615 5.59652 -25.1075 -13.7192 -1097.67 101.018 1.26673 92.8109 -1455.01 ENERGY: 1986 501.8482 4816.8617 12704.7290 39.6035 -236076.1851 10135.6992 48.3053 0.0000 0.0000 -207829.1383 0.0000 -207829.1383 -207829.1383 0.0000 11098.8805 -1166.7644 942428.8637 11098.8805 -1166.7644 LINE MINIMIZER BRACKET: DX 0.00121806 1.3036e-05 DU -13.7031 0.0211866 DUDX -22392.7 -32.0368 207.96 PRESSURE: 1987 11357.3 44.8028 37.9323 44.2188 11666.6 84.3629 35.595 78.6515 10272.9 GPRESSURE: 1987 -947.625 5.65951 -25.093 -13.6586 -1097.5 101.044 1.28925 92.8555 -1454.96 ENERGY: 1987 501.7369 4816.8330 12704.7338 39.6038 -236075.9999 10135.6260 48.3051 0.0000 0.0000 -207829.1613 0.0000 -207829.1613 -207829.1613 0.0000 11098.9403 -1166.6964 942428.8637 11098.9403 -1166.6964 LINE MINIMIZER BRACKET: DX 1.3036e-06 1.17324e-05 DU -0.00185958 0.0230462 DUDX -32.0368 -8.01282 207.96 LINE MINIMIZER REDUCING GRADIENT FROM 25569.6 TO 25.5696 PRESSURE: 1988 11364.6 54.3134 41.8618 53.8054 11698.6 80.1536 38.774 74.3437 10268 GPRESSURE: 1988 -941.482 16.6795 -23.6409 -2.42638 -1062.98 99.536 8.95445 86.8595 -1463.03 ENERGY: 1988 516.6170 4820.6799 12704.0363 39.5994 -236109.1789 10148.5106 48.3444 0.0000 0.0000 -207831.3913 0.0000 -207831.3913 -207831.3913 0.0000 11110.4169 -1155.8321 942428.8637 11110.4169 -1155.8321 PRESSURE: 1989 11370.5 62.0361 45.9089 61.6028 11723.5 76.4973 42.0712 70.5891 10260.8 GPRESSURE: 1989 -936.563 25.8743 -22.1718 7.0939 -1035.38 98.5764 16.613 81.2115 -1472.8 ENERGY: 1989 608.4529 4844.4799 12703.8008 39.7777 -236130.6371 10167.9330 48.4056 0.0000 0.0000 -207717.7873 0.0000 -207717.7873 -207717.7873 0.0000 11118.3017 -1148.2474 942428.8637 11118.3017 -1148.2474 LINE MINIMIZER BRACKET: DX 0.0023399 0.0023399 DU -2.22996 113.604 DUDX -25569.6 23723.7 73496.4 PRESSURE: 1990 11361.3 49.9749 39.9661 49.43 11684.2 82.1063 37.2388 76.3439 10270.6 GPRESSURE: 1990 -944.24 11.6207 -24.3399 -7.6016 -1078.69 100.187 5.28175 89.703 -1458.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 499.8559 4816.3276 12704.3139 39.5788 -236094.6973 10141.5555 48.3228 0.0000 0.0000 -207844.7428 0.0000 -207844.7428 -207844.7428 0.0000 11105.3646 -1160.6216 942428.8637 11105.3646 -1160.6216 LINE MINIMIZER BRACKET: DX 0.00121514 0.00112477 DU -15.5815 13.3515 DUDX -25569.6 -26.2337 23723.7 PRESSURE: 1991 11361.6 50.4267 40.1485 49.8863 11685.7 81.9026 37.3851 76.1359 10270.4 GPRESSURE: 1991 -943.946 12.1437 -24.277 -7.06414 -1077.05 100.113 5.64448 89.4123 -1459.31 ENERGY: 1991 500.7316 4816.5547 12704.2813 39.5789 -236096.2448 10142.1932 48.3247 0.0000 0.0000 -207844.5803 0.0000 -207844.5803 -207844.5803 0.0000 11105.9142 -1160.1018 942428.8637 11105.9142 -1160.1018 LINE MINIMIZER BRACKET: DX 0.00121514 0.000112477 DU -15.5815 0.16246 DUDX -25569.6 -26.2337 2343.71 PRESSURE: 1992 11361.3 50.0152 39.9798 49.4711 11684.3 82.0852 37.2489 76.3218 10270.6 GPRESSURE: 1992 -944.205 11.6677 -24.3394 -7.55273 -1078.53 100.18 5.31545 89.6708 -1458.97 ENERGY: 1992 499.9355 4816.3483 12704.3106 39.5788 -236094.8103 10141.6205 48.3230 0.0000 0.0000 -207844.6937 0.0000 -207844.6937 -207844.6937 0.0000 11105.4235 -1160.5661 942428.8637 11105.4235 -1160.5661 LINE MINIMIZER BRACKET: DX 0.00121514 1.12477e-05 DU -15.5815 0.0490451 DUDX -25569.6 -26.2337 210.514 PRESSURE: 1993 11361.3 49.9788 39.9686 49.4334 11684.2 82.1033 37.2408 76.34 10270.6 GPRESSURE: 1993 -944.237 11.6239 -24.3388 -7.59769 -1078.67 100.185 5.28574 89.6986 -1458.94 ENERGY: 1993 499.8638 4816.3297 12704.3136 39.5788 -236094.7109 10141.5646 48.3228 0.0000 0.0000 -207844.7376 0.0000 -207844.7376 -207844.7376 0.0000 11105.3727 -1160.6142 942428.8637 11105.3727 -1160.6142 LINE MINIMIZER BRACKET: DX 0.00121514 1.12477e-06 DU -15.5815 0.00516785 DUDX -25569.6 -26.2337 -2.51457 PRESSURE: 1994 11361.3 49.9747 39.966 49.43 11684.2 82.1064 37.2389 76.3438 10270.6 GPRESSURE: 1994 -944.24 11.6206 -24.34 -7.60169 -1078.69 100.187 5.2819 89.7028 -1458.94 ENERGY: 1994 499.8559 4816.3277 12704.3139 39.5788 -236094.6976 10141.5554 48.3228 0.0000 0.0000 -207844.7431 0.0000 -207844.7431 -207844.7431 0.0000 11105.3652 -1160.6211 942428.8637 11105.3652 -1160.6211 LINE MINIMIZER REDUCING GRADIENT FROM 27496.6 TO 27.4966 PRESSURE: 1995 11346.7 39.7679 41.7378 39.3021 11656.5 83.8881 38.3148 78.0249 10286.1 GPRESSURE: 1995 -970.998 5.22903 -21.278 -17.909 -1107.68 104.7 7.65805 98.2892 -1440.53 ENERGY: 1995 524.5415 4825.6222 12703.8035 39.8067 -236140.2743 10156.5635 48.3586 0.0000 0.0000 -207841.5783 0.0000 -207841.5783 -207841.5783 0.0000 11096.4258 -1173.0716 942428.8637 11096.4258 -1173.0716 LINE MINIMIZER BRACKET: DX 0 0.00219875 DU 0 3.16482 DUDX -27496.6 -27496.6 30512.5 PRESSURE: 1996 11354.6 45.3246 40.8204 44.8179 11672.1 82.864 37.7631 77.0541 10278.3 GPRESSURE: 1996 -956.796 8.76817 -22.877 -12.3248 -1091.46 102.223 6.42558 93.6993 -1449.89 ENERGY: 1996 500.6246 4818.2304 12704.0048 39.6349 -236117.7889 10147.8880 48.3370 0.0000 0.0000 -207859.0691 0.0000 -207859.0691 -207859.0691 0.0000 11101.6517 -1166.0503 942428.8637 11101.6517 -1166.0503 LINE MINIMIZER BRACKET: DX 0.00104469 0.00115406 DU -14.326 17.4908 DUDX -27496.6 -28.4613 30512.5 PRESSURE: 1997 11353.8 44.79 40.9112 44.2858 11670.6 82.9571 37.8173 77.1424 10279.1 GPRESSURE: 1997 -958.204 8.43499 -22.7174 -12.8648 -1092.99 102.459 6.54749 94.1508 -1448.93 ENERGY: 1997 501.9275 4818.7184 12703.9781 39.6469 -236120.2127 10148.6744 48.3389 0.0000 0.0000 -207858.9286 0.0000 -207858.9286 -207858.9286 0.0000 11101.1762 -1166.7104 942428.8637 11101.1762 -1166.7104 LINE MINIMIZER BRACKET: DX 0.00104469 0.000115406 DU -14.326 0.140573 DUDX -27496.6 -28.4613 3015.92 PRESSURE: 1998 11354.5 45.2749 40.83 44.7685 11671.9 82.8748 37.7683 77.064 10278.4 GPRESSURE: 1998 -956.951 8.74038 -22.8614 -12.3738 -1091.63 102.248 6.43772 93.7446 -1449.8 ENERGY: 1998 500.7440 4818.2767 12704.0021 39.6360 -236118.0862 10147.9543 48.3372 0.0000 0.0000 -207859.1359 0.0000 -207859.1359 -207859.1359 0.0000 11101.5938 -1166.1264 942428.8637 11101.5938 -1166.1264 LINE MINIMIZER BRACKET: DX 1.15406e-05 0.000103866 DU -0.0667219 0.207295 DUDX -28.4613 275.955 3015.92 PRESSURE: 1999 11354.5 45.2795 40.829 44.7734 11671.9 82.8693 37.7672 77.0587 10278.4 GPRESSURE: 1999 -956.934 8.74309 -22.8632 -12.3699 -1091.61 102.241 6.43483 93.7346 -1449.8 ENERGY: 1999 500.7320 4818.2720 12704.0024 39.6359 -236118.0348 10147.9515 48.3372 0.0000 0.0000 -207859.1038 0.0000 -207859.1038 -207859.1038 0.0000 11101.6036 -1166.1149 942428.8637 11101.6036 -1166.1149 LINE MINIMIZER BRACKET: DX 1.15406e-06 0.000103866 DU -0.0320424 0.207295 DUDX 245.4 275.955 3015.92 PRESSURE: 2000 11354.5 45.2751 40.8298 44.7681 11671.9 82.8745 37.7683 77.0644 10278.4 GPRESSURE: 2000 -957.009 9.0319 -22.8309 -12.6026 -1092 101.738 6.60564 94.183 -1450.32 TIMING: 2000 CPU: 8.24056, 0.00394732/step Wall: 8.24056, 0.00394732/step, 0 hours remaining, 255.164062 MB of memory 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 500.7440 4818.2767 12704.0021 39.6360 -236118.0867 10147.9542 48.3372 0.0000 0.0000 -207859.1365 0.0000 -207859.1365 -207859.1365 0.0000 11101.5937 -1166.4412 942428.8637 11101.5937 -1166.4412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE Minimization.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.059 seconds, 255.164 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.005 seconds, 255.168 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 0.506 seconds, 255.168 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 The last velocity output (seq=-2) takes 0.206 seconds, 255.188 MB of memory in use ==================================================== WallClock: 24.025276 CPUTime: 24.025276 Memory: 255.187500 MB [Partition 0][Node 0] End of program Application 48635477 resources: utime ~3799s, stime ~60s, Rss ~265268, inblocks ~425095, outblocks ~694994