128 250 MHZ IP27 Processors Info: NAMD 2.5b1 for Origin2000-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.5b1 Origin2000-MPI 126 forseti1 jphillip Info: Running on 126 processors. Info: 8608 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to /u/ac/jphillip/amber Info: Configuration file is brooks.namd TCL: Suspending until startup complete. Warning: The parameter fullElectFrequency now defaults to nonbondedFreq (1) rather than stepsPerCycle. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 500 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 62.23 0 0 Info: PERIODIC CELL BASIS 2 0 62.23 0 Info: PERIODIC CELL BASIS 3 0 0 62.23 Info: PERIODIC CELL CENTER 0 0 0 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: NO DCD TRAJECTORY OUTPUT Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME /usr/tmp/5dhfr_cube_out Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 7.5 Info: SWITCHING OFF 9 Info: PAIRLIST DISTANCE 11 Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: TIMING OUTPUT STEPS 20 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.348832 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 64 64 Info: Attempting to read FFTW data from FFTW_NAMD_2.5b1_Origin2000-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.5b1_Origin2000-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 1 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 100 Info: RANDOM NUMBER SEED 314159 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 5dhfr_cube.pdb Info: STRUCTURE FILE 5dhfr_cube.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all22_prot.inp Warning: DUPLICATE DIHEDRAL ENTRY FOR CP1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CP3-N-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-S-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-S-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Info: SUMMARY OF PARAMETERS: Info: 138 BONDS Info: 341 ANGLES Info: 443 DIHEDRAL Info: 43 IMPROPER Info: 60 VDW Info: 0 VDW_PAIRS Warning: Ignored 7023 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: **************************** Info: STRUCTURE SUMMARY: Info: 23558 ATOMS Info: 16569 BONDS Info: 11584 ANGLES Info: 6701 DIHEDRALS Info: 418 IMPROPERS Info: 0 EXCLUSIONS Info: 22290 RIGID BONDS Info: 48381 DEGREES OF FREEDOM Info: 8291 HYDROGEN GROUPS Info: TOTAL MASS = 144511 amu Info: TOTAL CHARGE = -11 e Info: ***************************** Info: Entering startup phase 0 with 11488 kB of memory in use. Info: Entering startup phase 1 with 11488 kB of memory in use. Info: Entering startup phase 2 with 15328 kB of memory in use. Info: Entering startup phase 3 with 15328 kB of memory in use. Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: REMOVING COM VELOCITY 0.0197927 -0.0177532 0.0497845 Info: Entering startup phase 4 with 19680 kB of memory in use. Info: PME using 64 (max of 64 and 64) processors for FFT and reciprocal sum. Info: Entering startup phase 5 with 19680 kB of memory in use. Info: Entering startup phase 6 with 19680 kB of memory in use. Info: Entering startup phase 7 with 19680 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 1301 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 2.64698e-23 Info: Entering startup phase 8 with 19680 kB of memory in use. Info: Finished startup with 19680 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 73.9716 341.1111 741.0431 9.3712 -72142.3826 4122.0589 0.0000 0.0000 14361.9664 -52492.8604 298.7648 14944.6578 -2270.9341 240990.2116 14944.6578 -2270.9341 ENERGY: 1 145.2364 508.5624 752.8893 15.8346 -72214.3866 4055.3620 0.0000 0.0000 14247.8108 -52488.6911 296.3901 -2451.2907 -2422.5285 240990.2116 -2451.2907 -2422.5285 ENERGY: 2 288.1575 880.6325 783.3147 32.0992 -72424.1908 3948.0988 0.0000 0.0000 14026.3342 -52465.5538 291.7828 -2704.8920 -2692.3614 240990.2116 -2704.8920 -2692.3614 ENERGY: 3 373.6604 1162.5920 821.2651 51.0630 -72722.3044 3861.3825 0.0000 0.0000 13999.9111 -52452.4303 291.2332 -2885.4576 -2896.5312 240990.2116 -2885.4576 -2896.5312 ENERGY: 4 353.6959 1175.0362 854.8949 65.3633 -73042.3967 3788.3620 0.0000 0.0000 14338.3303 -52466.7141 298.2731 -2974.2647 -3006.5136 240990.2116 -2974.2647 -3006.5136 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7480 3723.7745 0.0000 0.0000 14853.2530 -52491.3144 308.9848 -3020.0909 -3049.0826 240990.2116 -3020.0909 -3049.0826 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9658 3674.4474 0.0000 0.0000 15210.4565 -52500.7987 316.4155 -3050.2399 -3053.4438 240990.2116 -3050.2399 -3053.4438 ENERGY: 7 308.5787 950.0685 897.6831 63.7439 -73629.9534 3646.5953 0.0000 0.0000 15273.2736 -52490.0102 317.7223 -3049.6108 -3027.1901 240990.2116 -3049.6108 -3027.1901 ENERGY: 8 328.6361 1091.0772 901.3505 57.9716 -73675.5590 3639.5828 0.0000 0.0000 15182.1874 -52474.7535 315.8275 -2996.0726 -2967.6952 240990.2116 -2996.0726 -2967.6952 ENERGY: 9 315.0240 1156.8761 904.1698 54.9252 -73697.2243 3648.4028 0.0000 0.0000 15147.3485 -52470.4780 315.1027 -2905.9083 -2889.7015 240990.2116 -2905.9083 -2889.7015 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 300.8961 1088.6027 907.4039 55.4595 -73734.2352 3670.1182 0.0000 0.0000 15234.6392 -52477.1156 316.9186 -2826.6118 -2823.8839 240990.2116 -2826.6118 -2823.8839 ENERGY: 11 317.0578 974.0711 911.7246 58.7547 -73811.3321 3707.1124 0.0000 0.0000 15358.7822 -52483.8294 319.5011 -2785.5626 -2784.0362 240990.2116 -2785.5626 -2784.0362 ENERGY: 12 342.7677 937.8013 916.5801 63.0218 -73933.8026 3762.9378 0.0000 0.0000 15427.2689 -52483.4250 320.9258 -2762.6653 -2753.0221 240990.2116 -2762.6653 -2753.0221 ENERGY: 13 337.7367 1009.3959 919.7976 66.3829 -74090.5308 3837.2058 0.0000 0.0000 15441.3689 -52478.6431 321.2191 -2722.0114 -2707.9606 240990.2116 -2722.0114 -2707.9606 ENERGY: 14 303.3975 1104.6627 918.9487 67.5582 -74261.1331 3926.4439 0.0000 0.0000 15463.9891 -52476.1329 321.6896 -2655.7461 -2647.9335 240990.2116 -2655.7461 -2647.9335 ENERGY: 15 282.4928 1124.0829 913.7324 66.1332 -74423.3501 4028.1114 0.0000 0.0000 15530.3447 -52478.4527 323.0700 -2585.7305 -2587.6657 240990.2116 -2585.7305 -2587.6657 ENERGY: 16 299.1266 1055.6379 906.9678 62.5352 -74559.6456 4142.1931 0.0000 0.0000 15610.2182 -52482.9669 324.7316 -2526.3973 -2529.3817 240990.2116 -2526.3973 -2529.3817 ENERGY: 17 326.7572 977.8311 902.8899 57.9115 -74662.5293 4269.4158 0.0000 0.0000 15641.8515 -52485.8724 325.3896 -2461.5771 -2452.4415 240990.2116 -2461.5771 -2452.4415 ENERGY: 18 328.5901 971.5835 903.9740 53.7964 -74736.9987 4408.5955 0.0000 0.0000 15585.3013 -52485.1580 324.2132 -2361.1588 -2336.1483 240990.2116 -2361.1588 -2336.1483 ENERGY: 19 309.8567 1040.1394 909.0056 51.4731 -74799.3021 4555.5709 0.0000 0.0000 15452.3439 -52480.9124 321.4474 -2217.5349 -2185.3974 240990.2116 -2217.5349 -2185.3974 TIMING: 20 CPU: 5.00295, 0.183473/step Wall: 5.00295, 0.183473/step, 0.0244631 hours remaining, 19680 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 307.0829 1112.4940 914.2133 51.4044 -74871.0190 4704.5806 0.0000 0.0000 15306.0070 -52475.2369 318.4032 -2050.3535 -2024.5667 240990.2116 -2050.3535 -2024.5667 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5967 4850.6643 0.0000 0.0000 15228.4260 -52472.2425 316.7893 -1881.4988 -1868.8771 240990.2116 -1881.4988 -1868.8771 ENERGY: 22 359.2693 1050.6983 915.2429 55.8746 -75107.7695 4991.1973 0.0000 0.0000 15260.1320 -52475.3550 317.4489 -1717.2367 -1713.3667 240990.2116 -1717.2367 -1713.3667 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9908 5125.7697 0.0000 0.0000 15356.5393 -52482.0514 319.4544 -1555.2595 -1550.8865 240990.2116 -1555.2595 -1550.8865 ENERGY: 24 340.2677 1005.2287 911.8201 61.3797 -75484.2887 5254.8815 0.0000 0.0000 15425.7553 -52484.9557 320.8943 -1400.1243 -1390.9207 240990.2116 -1400.1243 -1390.9207 ENERGY: 25 338.9630 1096.6758 913.5353 63.9374 -75700.2304 5378.1398 0.0000 0.0000 15428.5436 -52480.4355 320.9523 -1262.0848 -1252.0060 240990.2116 -1262.0848 -1252.0060 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5112 5493.4817 0.0000 0.0000 15425.3851 -52474.0199 320.8866 -1145.0672 -1141.0000 240990.2116 -1145.0672 -1141.0000 ENERGY: 27 363.8986 1180.4141 921.4045 68.7138 -76109.4396 5599.1165 0.0000 0.0000 15501.6725 -52474.2196 322.4736 -1045.5414 -1047.8543 240990.2116 -1045.5414 -1047.8543 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3741 5695.9582 0.0000 0.0000 15654.3242 -52481.8642 325.6491 -960.8291 -961.6723 240990.2116 -960.8291 -961.6723 ENERGY: 29 310.1963 1050.5200 925.4630 70.5640 -76412.9790 5786.8572 0.0000 0.0000 15780.8058 -52488.5727 328.2802 -894.7535 -885.2791 240990.2116 -894.7535 -885.2791 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 305.6192 1067.1700 925.0941 69.4952 -76519.6368 5873.4626 0.0000 0.0000 15792.4196 -52486.3760 328.5218 -848.6581 -828.3050 240990.2116 -848.6581 -828.3050 ENERGY: 31 328.8895 1135.9340 923.1356 67.0784 -76607.8134 5955.0206 0.0000 0.0000 15720.1499 -52477.6054 327.0184 -812.4026 -790.1193 240990.2116 -812.4026 -790.1193 ENERGY: 32 349.2859 1173.6353 919.4882 63.7243 -76691.4579 6030.0395 0.0000 0.0000 15682.9731 -52472.3117 326.2451 -772.5714 -758.2386 240990.2116 -772.5714 -758.2386 ENERGY: 33 347.0754 1133.3606 914.8647 60.1425 -76782.9339 6098.1568 0.0000 0.0000 15753.1019 -52476.2320 327.7039 -729.4314 -724.6204 240990.2116 -729.4314 -724.6204 ENERGY: 34 338.0137 1058.4219 910.8657 57.0702 -76888.4004 6160.8355 0.0000 0.0000 15879.0836 -52484.1097 330.3246 -697.0104 -694.2930 240990.2116 -697.0104 -694.2930 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1000 6220.1115 0.0000 0.0000 15955.8294 -52486.4753 331.9212 -683.2516 -675.1102 240990.2116 -683.2516 -675.1102 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5060 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 -677.1728 -664.0119 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1799 6331.2730 0.0000 0.0000 15932.6981 -52475.6104 331.4400 -658.3265 -646.8615 240990.2116 -658.3265 -646.8615 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4689 6383.9144 0.0000 0.0000 15977.0227 -52476.6957 332.3620 -617.7374 -611.9358 240990.2116 -617.7374 -611.9358 ENERGY: 39 375.9354 1102.2935 898.7986 55.5105 -77422.0565 6436.8122 0.0000 0.0000 16069.6360 -52483.0702 334.2886 -562.7331 -558.1929 240990.2116 -562.7331 -558.1929 TIMING: 40 CPU: 6.92689, 0.0961968/step Wall: 6.92688, 0.0961968/step, 0.0122918 hours remaining, 19680 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 379.6174 1037.4608 895.6228 56.3093 -77473.2336 6491.1757 0.0000 0.0000 16126.1241 -52486.9236 335.4637 -501.7294 -490.4917 240990.2116 -501.7294 -490.4917 ENERGY: 41 398.4544 1030.5749 895.5181 56.8212 -77503.9932 6544.7175 0.0000 0.0000 16093.8335 -52484.0735 334.7920 -433.2797 -412.9881 240990.2116 -433.2797 -412.9881 ENERGY: 42 413.2104 1075.9623 897.9814 57.0519 -77524.8832 6592.7104 0.0000 0.0000 16009.9875 -52477.9792 333.0478 -351.8528 -328.6879 240990.2116 -351.8528 -328.6879 ENERGY: 43 411.5783 1114.3571 900.9300 57.0052 -77547.0334 6630.8748 0.0000 0.0000 15957.4318 -52474.8562 331.9545 -262.8338 -245.1892 240990.2116 -262.8338 -245.1892 ENERGY: 44 399.9345 1101.5173 902.7594 56.7101 -77575.8231 6657.5970 0.0000 0.0000 15980.3873 -52476.9177 332.4320 -183.5766 -174.4027 240990.2116 -183.5766 -174.4027 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8042 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 -130.0853 -124.9460 ENERGY: 46 381.2736 1027.8432 904.2930 56.8815 -77643.7499 6683.9855 0.0000 0.0000 16105.5340 -52483.9390 335.0354 -105.7645 -97.9783 240990.2116 -105.7645 -97.9783 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9529 6687.9083 0.0000 0.0000 16106.4408 -52482.8076 335.0542 -103.2875 -91.0153 240990.2116 -103.2875 -91.0153 ENERGY: 48 363.2635 1122.3079 909.0079 60.3501 -77689.6414 6686.4989 0.0000 0.0000 16068.9961 -52479.2170 334.2753 -113.9177 -100.5458 240990.2116 -113.9177 -100.5458 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5889 333.7575 -130.7802 -120.5479 240990.2116 -130.7802 -120.5479 Load balancing step 0 starting at 15.301922 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 89=1.91 dCurOverload=1.90697 max=3.48982 avg=1.83003 Info: Ignoring donor 62 because no computes Info: Ignoring donor 1 because no computes Info: Refinement at overLoad=1.02 Info: min = 1.52953 processor 13 Info: max = 3.48982 processor 62 Info: total = 230.584 average = 1.83003 Alg7 finish time: 0.307072. Info: Warning: Processor 1 has NO moveable computes. Info: Warning: Processor 62 has NO moveable computes. Info: Initial time: 126 CPUs 0.133894 s/step 0.774849 days/ns 20928 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 358.0264 1141.0220 912.9842 63.4317 -77687.4264 6665.5170 0.0000 0.0000 16068.8266 -52477.6185 334.2718 -146.2266 -138.9751 240990.2116 -146.2266 -138.9751 ENERGY: 51 353.1196 1085.0695 913.1889 63.3490 -77673.1212 6648.0827 0.0000 0.0000 16128.9440 -52481.3676 335.5224 -149.9146 -140.9580 240990.2116 -149.9146 -140.9580 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7671 6630.3837 0.0000 0.0000 16173.0558 -52483.7300 336.4400 -134.3702 -119.6393 240990.2116 -134.3702 -119.6393 ENERGY: 53 349.6319 1061.2560 911.7720 60.3753 -77646.9607 6613.8347 0.0000 0.0000 16167.9174 -52482.1734 336.3331 -101.1690 -82.4618 240990.2116 -101.1690 -82.4618 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9866 6597.1811 0.0000 0.0000 16134.3986 -52478.3921 335.6358 -59.4736 -42.4798 240990.2116 -59.4736 -42.4798 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5871 -52476.4935 335.4317 -18.4551 -7.1701 240990.2116 -18.4551 -7.1701 ENERGY: 56 382.5347 1094.9668 906.6678 55.6669 -77642.5681 6559.5739 0.0000 0.0000 16164.5283 -52478.6296 336.2626 13.7007 20.6230 240990.2116 13.7007 20.6230 ENERGY: 57 367.2736 1069.9175 906.9554 55.6944 -77649.3016 6541.4899 0.0000 0.0000 16225.8026 -52482.1682 337.5373 28.8216 35.6503 240990.2116 28.8216 35.6503 ENERGY: 58 354.7657 1071.8503 909.4644 56.7746 -77663.5798 6526.8082 0.0000 0.0000 16261.0648 -52482.8518 338.2708 19.2996 28.0737 240990.2116 19.2996 28.0737 ENERGY: 59 356.7072 1099.7777 912.9111 58.6999 -77685.1254 6515.3067 0.0000 0.0000 16261.6992 -52480.0236 338.2840 -16.4677 -7.7766 240990.2116 -16.4677 -7.7766 TIMING: 60 CPU: 9.57879, 0.132595/step Wall: 9.57879, 0.132595/step, 0.0162061 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 364.1859 1119.5003 915.1347 61.0468 -77710.5359 6506.3063 0.0000 0.0000 16267.0306 -52477.3314 338.3949 -69.0801 -63.5544 240990.2116 -69.0801 -63.5544 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3885 6500.1017 0.0000 0.0000 16312.4442 -52478.7024 339.3396 -125.0487 -122.9177 240990.2116 -125.0487 -122.9177 ENERGY: 62 355.1122 1068.2268 912.3480 65.1771 -77759.5975 6497.6923 0.0000 0.0000 16378.0518 -52482.9893 340.7044 -176.3999 -172.8599 240990.2116 -176.3999 -172.8599 ENERGY: 63 355.4019 1053.7793 909.7304 66.3369 -77775.6757 6499.4180 0.0000 0.0000 16405.9769 -52485.0323 341.2853 -216.4685 -206.6981 240990.2116 -216.4685 -206.6981 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1476 6503.8340 0.0000 0.0000 16368.5704 -52482.4172 340.5072 -235.3547 -218.7895 240990.2116 -235.3547 -218.7895 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7905 6508.1069 0.0000 0.0000 16300.6173 -52478.4454 339.0936 -221.3802 -202.7416 240990.2116 -221.3802 -202.7416 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5648 6510.2764 0.0000 0.0000 16255.4514 -52477.7506 338.1540 -173.2016 -157.4650 240990.2116 -173.2016 -157.4650 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1827 6510.5764 0.0000 0.0000 16243.1326 -52480.4850 337.8978 -104.9135 -93.0750 240990.2116 -104.9135 -93.0750 ENERGY: 68 354.4061 1099.4204 919.7701 57.5127 -77651.2856 6509.9609 0.0000 0.0000 16227.5860 -52482.6294 337.5744 -36.7735 -26.1544 240990.2116 -36.7735 -26.1544 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9245 -52481.2885 336.5829 20.9971 33.0932 240990.2116 20.9971 33.0932 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 375.8960 1139.3012 923.9086 55.0828 -77598.6804 6508.3801 0.0000 0.0000 16118.2121 -52477.8995 335.2991 72.2625 84.5544 240990.2116 72.2625 84.5544 ENERGY: 71 373.9316 1175.5243 923.6876 56.7461 -77601.5177 6507.1367 0.0000 0.0000 16088.3219 -52476.1695 334.6773 118.4828 127.4816 240990.2116 118.4828 127.4816 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5411 6505.7668 0.0000 0.0000 16114.6420 -52477.4851 335.2249 151.2445 155.4819 240990.2116 151.2445 155.4819 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9366 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3644 240990.2116 161.2384 163.3644 ENERGY: 74 387.9675 1106.8168 915.7373 64.5202 -77713.3562 6510.7339 0.0000 0.0000 16245.7311 -52481.8494 337.9518 148.9934 154.2106 240990.2116 148.9934 154.2106 ENERGY: 75 391.8254 1098.5707 914.3014 64.4260 -77755.9527 6516.0865 0.0000 0.0000 16288.5203 -52482.2223 338.8420 124.3904 135.4510 240990.2116 124.3904 135.4510 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8563 6517.8709 0.0000 0.0000 16302.0406 -52482.0234 339.1232 94.8431 110.3230 240990.2116 94.8431 110.3230 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5515 6513.2750 0.0000 0.0000 16290.9446 -52481.3170 338.8924 61.4426 76.9981 240990.2116 61.4426 76.9981 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3956 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1871 36.4396 240990.2116 24.1871 36.4396 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0987 6488.8558 0.0000 0.0000 16250.0519 -52479.2867 338.0417 -10.5291 -1.7790 240990.2116 -10.5291 -1.7790 TIMING: 80 CPU: 11.1297, 0.0775447/step Wall: 11.1297, 0.0775447/step, 0.00904688 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 360.5217 1151.9700 911.4447 62.1148 -77686.7047 6473.9131 0.0000 0.0000 16246.4230 -52480.3175 337.9662 -33.0158 -25.0678 240990.2116 -33.0158 -25.0678 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1062 6459.4713 0.0000 0.0000 16240.5309 -52482.1521 337.8437 -40.5944 -30.5881 240990.2116 -40.5944 -30.5881 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6832 6446.1512 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4440 -27.2920 240990.2116 -39.4440 -27.2920 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7208 -23.5011 240990.2116 -35.7208 -23.5011 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9614 6422.3095 0.0000 0.0000 16119.6120 -52475.5221 335.3282 -27.1224 -17.2085 240990.2116 -27.1224 -17.2085 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6832 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 -10.5026 -2.8185 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5544 6395.3271 0.0000 0.0000 16233.1964 -52481.3791 337.6911 8.3569 16.4132 240990.2116 8.3569 16.4132 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0644 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 17.8942 29.5933 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2916 6372.8646 0.0000 0.0000 16289.5263 -52483.2950 338.8629 15.3305 29.8226 240990.2116 15.3305 29.8226 ENERGY: 89 384.1403 1190.2533 896.6126 61.5171 -77617.2855 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0632 240990.2116 9.0560 22.0632 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 392.1891 1221.9194 893.4727 61.9347 -77619.9876 6366.4125 0.0000 0.0000 16207.6553 -52476.4039 337.1598 10.9058 19.1717 240990.2116 10.9058 19.1717 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9841 6367.2689 0.0000 0.0000 16225.7011 -52479.1282 337.5352 22.6965 27.5769 240990.2116 22.6965 27.5769 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4688 6371.5633 0.0000 0.0000 16256.5053 -52482.6813 338.1760 35.2635 41.2413 240990.2116 35.2635 41.2413 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7852 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2315 50.2633 240990.2116 40.2315 50.2633 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6241 6393.8371 0.0000 0.0000 16211.1925 -52479.3388 337.2333 37.3863 50.1394 240990.2116 37.3863 50.1394 ENERGY: 95 393.2111 1158.3765 896.6798 58.9885 -77571.6954 6408.6745 0.0000 0.0000 16178.8808 -52476.8844 336.5612 29.7355 41.1923 240990.2116 29.7355 41.1923 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7189 6422.5286 0.0000 0.0000 16188.4769 -52478.1901 336.7608 14.2797 22.5109 240990.2116 14.2797 22.5109 ENERGY: 97 392.0559 1108.3808 902.4610 65.0753 -77607.1881 6434.1154 0.0000 0.0000 16223.5908 -52481.5089 337.4913 -15.3697 -8.0637 240990.2116 -15.3697 -8.0637 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2540 6443.3701 0.0000 0.0000 16240.1557 -52482.9436 337.8358 -57.4697 -47.2069 240990.2116 -57.4697 -47.2069 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3332 6451.2853 0.0000 0.0000 16217.8072 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 -97.1733 -82.6806 Load balancing step 1 starting at 20.156090 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 52=1.54 dCurOverload=1.53288 max=3.42521 avg=2.23449 Info: Refinement at overLoad=1.02 Info: min = 2.13845 processor 16 Info: max = 2.27895 processor 40 Info: total = 281.546 average = 2.23449 Info: Removing unused proxy 57 on Pe(125). TIMING: 100 CPU: 13.7459, 0.130813/step Wall: 13.7459, 0.130813/step, 0.0145348 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 402.4249 1144.1338 907.5462 71.1370 -77639.6393 6458.3864 0.0000 0.0000 16176.7828 -52479.2282 336.5175 -118.2227 -102.7768 240990.2116 -118.2227 -102.7768 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5270 6463.3493 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7441 -108.6591 240990.2116 -120.7441 -108.6591 ENERGY: 102 390.1598 1162.7634 907.4942 67.6798 -77605.9101 6464.3259 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4224 -110.4663 240990.2116 -118.4224 -110.4663 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0016 6460.5856 0.0000 0.0000 16121.4898 -52480.8206 335.3673 -121.0432 -113.6106 240990.2116 -121.0432 -113.6106 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5200 6452.8823 0.0000 0.0000 16100.7749 -52480.5476 334.9364 -123.4267 -112.8311 240990.2116 -123.4267 -112.8311 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9863 6441.9509 0.0000 0.0000 16073.4521 -52480.1555 334.3680 -116.8234 -102.4681 240990.2116 -116.8234 -102.4681 ENERGY: 106 403.6050 1146.8430 906.3585 55.4419 -77463.7274 6427.1483 0.0000 0.0000 16044.3944 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 -103.4937 -88.0084 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1688 6407.9754 0.0000 0.0000 16017.7258 -52479.1766 333.2088 -93.0228 -79.8239 240990.2116 -93.0228 -79.8239 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2873 6384.9924 0.0000 0.0000 16003.2965 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 -90.5147 -80.1987 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4677 6359.3773 0.0000 0.0000 16012.4253 -52478.2738 333.0985 -90.1339 -80.9985 240990.2116 -90.1339 -80.9985 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 387.0823 1146.1272 904.2307 60.3139 -77352.7914 6333.3760 0.0000 0.0000 16042.0033 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 -83.6153 -73.5985 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0388 6309.9845 0.0000 0.0000 16073.2136 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 -69.8288 -59.0422 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8191 6291.3227 0.0000 0.0000 16094.2135 -52479.7567 334.7999 -54.6198 -45.3232 240990.2116 -54.6198 -45.3232 ENERGY: 113 378.8595 1164.9401 907.2799 62.2919 -77387.2199 6277.9620 0.0000 0.0000 16117.5980 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 -42.1854 -36.6226 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7065 6268.8409 0.0000 0.0000 16162.6888 -52478.7758 336.2243 -33.8518 -31.1138 240990.2116 -33.8518 -31.1138 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1210 6261.6426 0.0000 0.0000 16222.3867 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 -33.4292 -29.7783 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0960 6254.6193 0.0000 0.0000 16260.9118 -52483.5366 338.2676 -47.0006 -39.5586 240990.2116 -47.0006 -39.5586 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6930 6247.9541 0.0000 0.0000 16249.7779 -52482.6355 338.0360 -77.0480 -65.4044 240990.2116 -77.0480 -65.4044 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5360 6242.2407 0.0000 0.0000 16201.3832 -52479.5526 337.0293 -115.6404 -102.3016 240990.2116 -115.6404 -102.3016 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8843 6237.2764 0.0000 0.0000 16157.5723 -52477.7054 336.1179 -150.1808 -137.4704 240990.2116 -150.1808 -137.4704 TIMING: 120 CPU: 15.1036, 0.0678835/step Wall: 15.1036, 0.0678835/step, 0.00716548 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 395.6458 1180.8450 888.6438 67.2329 -77387.9651 6233.1637 0.0000 0.0000 16143.4564 -52478.9773 335.8243 -172.2817 -160.5635 240990.2116 -172.2817 -160.5635 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9897 6230.7962 0.0000 0.0000 16142.2843 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 -182.8332 -170.3516 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3216 6231.0717 0.0000 0.0000 16122.2245 -52481.5812 335.3826 -183.9320 -169.7055 240990.2116 -183.9320 -169.7055 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3612 6234.5612 0.0000 0.0000 16080.1768 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 -171.6146 -156.8209 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8002 6240.9908 0.0000 0.0000 16046.3197 -52477.3802 333.8036 -138.3047 -126.1117 240990.2116 -138.3047 -126.1117 ENERGY: 125 377.2536 1136.2657 905.1206 69.6034 -77260.0833 6248.4002 0.0000 0.0000 16045.1299 -52478.3099 333.7788 -87.6861 -79.4321 240990.2116 -87.6861 -79.4321 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3795 6254.3155 0.0000 0.0000 16064.0603 -52480.7859 334.1726 -34.6473 -28.9589 240990.2116 -34.6473 -28.9589 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8351 6257.7624 0.0000 0.0000 16070.4102 -52481.6400 334.3047 6.8042 13.2256 240990.2116 6.8042 13.2256 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6264 6258.8159 0.0000 0.0000 16052.9958 -52480.0703 333.9425 35.6664 44.3462 240990.2116 35.6664 44.3462 ENERGY: 129 393.4511 1145.2910 907.6788 74.5162 -77289.1946 6257.0568 0.0000 0.0000 16032.8167 -52478.3841 333.5227 57.1924 66.8433 240990.2116 57.1924 66.8433 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 385.3231 1156.6450 909.8113 73.0014 -77288.2702 6252.0165 0.0000 0.0000 16032.7906 -52478.6824 333.5221 70.4172 79.6181 240990.2116 70.4172 79.6181 ENERGY: 131 373.8563 1149.9006 911.3046 70.6237 -77279.9621 6244.6804 0.0000 0.0000 16049.3128 -52480.2836 333.8658 67.3622 76.3262 240990.2116 67.3622 76.3262 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3055 6236.9245 0.0000 0.0000 16060.2268 -52481.0515 334.0929 41.2553 51.7221 240990.2116 41.2553 51.7221 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6055 6229.6938 0.0000 0.0000 16053.0509 -52480.3764 333.9436 -5.3033 7.8543 240990.2116 -5.3033 7.8543 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0461 6223.0386 0.0000 0.0000 16035.9461 -52479.2113 333.5878 -60.6318 -46.1280 240990.2116 -60.6318 -46.1280 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2795 6217.3869 0.0000 0.0000 16025.1762 -52478.6289 333.3637 -112.9664 -100.1676 240990.2116 -112.9664 -100.1676 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4601 6213.6074 0.0000 0.0000 16029.7690 -52478.8843 333.4593 -155.7201 -147.1268 240990.2116 -155.7201 -147.1268 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0380 6211.6384 0.0000 0.0000 16045.9884 -52479.8331 333.7967 -187.4502 -182.3988 240990.2116 -187.4502 -182.3988 ENERGY: 138 379.8109 1121.4810 907.9229 64.0641 -77224.3396 6210.0655 0.0000 0.0000 16060.1613 -52480.8340 334.0915 -206.4380 -201.6953 240990.2116 -206.4380 -201.6953 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5191 6207.5951 0.0000 0.0000 16058.3227 -52480.9931 334.0533 -209.5476 -202.1995 240990.2116 -209.5476 -202.1995 TIMING: 140 CPU: 16.39, 0.0643182/step Wall: 16.39, 0.0643182/step, 0.00643182 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 374.9068 1125.4395 912.0816 70.6689 -77206.3573 6204.3606 0.0000 0.0000 16038.9672 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 -195.0888 -185.2423 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9068 6201.0667 0.0000 0.0000 16017.8985 -52478.4450 333.2123 -166.8226 -156.9572 240990.2116 -166.8226 -156.9572 ENERGY: 142 370.3914 1151.1328 907.9695 71.9309 -77193.5508 6197.7063 0.0000 0.0000 16016.3431 -52478.0768 333.1800 -132.2592 -124.1571 240990.2116 -132.2592 -124.1571 ENERGY: 143 377.2257 1125.5157 903.7120 69.2987 -77188.3513 6194.2696 0.0000 0.0000 16038.6221 -52479.7075 333.6434 -96.9322 -88.7553 240990.2116 -96.9322 -88.7553 ENERGY: 144 380.8140 1097.1222 900.1394 65.9257 -77179.5081 6191.6727 0.0000 0.0000 16061.7558 -52482.0782 334.1247 -59.7182 -47.8794 240990.2116 -59.7182 -47.8794 ENERGY: 145 378.4061 1095.6875 898.4336 63.1949 -77162.6899 6190.8490 0.0000 0.0000 16053.3037 -52482.8151 333.9489 -17.3705 -0.9147 240990.2116 -17.3705 -0.9147 ENERGY: 146 376.8638 1121.6075 898.7195 61.9498 -77134.7552 6191.3618 0.0000 0.0000 16003.1737 -52481.0791 332.9060 29.2381 47.0327 240990.2116 29.2381 47.0327 ENERGY: 147 382.8582 1145.7270 900.3333 62.3050 -77095.8261 6191.1482 0.0000 0.0000 15934.7865 -52478.6678 331.4834 73.3094 88.3067 240990.2116 73.3094 88.3067 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4285 6187.8896 0.0000 0.0000 15881.8569 -52477.7984 330.3823 107.7104 117.8054 240990.2116 107.7104 117.8054 ENERGY: 149 398.3394 1122.8259 904.1516 65.2070 -77006.9823 6180.9465 0.0000 0.0000 15856.5000 -52479.0120 329.8549 125.7315 132.9576 240990.2116 125.7315 132.9576 Info: Benchmark time: 126 CPUs 0.0657225 s/step 0.380339 days/ns 20928 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 395.2448 1112.3126 905.0230 66.2387 -76974.5712 6172.4097 0.0000 0.0000 15842.9946 -52480.3478 329.5739 124.2927 131.7521 240990.2116 124.2927 131.7521 ENERGY: 151 389.6069 1130.0802 904.6694 66.7008 -76959.8451 6165.4049 0.0000 0.0000 15823.5867 -52479.7963 329.1702 102.1330 111.0894 240990.2116 102.1330 111.0894 ENERGY: 152 387.3080 1162.1924 903.2429 66.6913 -76964.1803 6161.0461 0.0000 0.0000 15805.8656 -52477.8339 328.8015 60.9468 69.7883 240990.2116 60.9468 69.7883 ENERGY: 153 386.5977 1176.6567 901.6016 66.1807 -76982.4484 6158.3047 0.0000 0.0000 15816.0215 -52477.0855 329.0128 5.9509 13.0199 240990.2116 5.9509 13.0199 ENERGY: 154 382.3049 1156.7564 900.9305 65.1308 -77004.0319 6155.8980 0.0000 0.0000 15863.9718 -52479.0395 330.0103 -53.7140 -47.2840 240990.2116 -53.7140 -47.2840 ENERGY: 155 375.1716 1118.3407 901.9644 63.7773 -77017.4328 6153.2678 0.0000 0.0000 15922.6398 -52482.2713 331.2307 -107.0191 -98.1015 240990.2116 -107.0191 -98.1015 ENERGY: 156 372.4201 1094.0922 904.6231 62.6321 -77015.5643 6150.0220 0.0000 0.0000 15948.0784 -52483.6964 331.7599 -143.4887 -130.3487 240990.2116 -143.4887 -130.3487 ENERGY: 157 378.1529 1102.4214 908.1665 62.1256 -76998.6219 6145.2082 0.0000 0.0000 15920.4912 -52482.0561 331.1860 -156.6306 -140.7758 240990.2116 -156.6306 -140.7758 ENERGY: 158 386.7474 1131.8989 911.6472 62.3172 -76972.2560 6138.4960 0.0000 0.0000 15862.0535 -52479.0957 329.9704 -143.1650 -128.7014 240990.2116 -143.1650 -128.7014 ENERGY: 159 388.8474 1156.0480 914.4443 63.0021 -76943.9917 6130.7673 0.0000 0.0000 15813.3599 -52477.5225 328.9574 -106.0439 -95.8100 240990.2116 -106.0439 -95.8100 TIMING: 160 CPU: 17.7187, 0.0664339/step Wall: 17.7187, 0.0664339/step, 0.00627431 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 382.3676 1159.9552 916.5407 63.9694 -76920.6102 6122.9055 0.0000 0.0000 15796.7968 -52478.0750 328.6129 -55.5194 -49.4845 240990.2116 -55.5194 -49.4845 ENERGY: 161 374.0470 1149.5150 918.3703 65.1002 -76906.5953 6114.9962 0.0000 0.0000 15804.9643 -52479.6021 328.7828 -6.2347 -1.6077 240990.2116 -6.2347 -1.6077 ENERGY: 162 370.0997 1141.3069 920.4356 66.3067 -76903.0079 6108.2242 0.0000 0.0000 15816.0689 -52480.5658 329.0138 32.6520 39.1178 240990.2116 32.6520 39.1178 ENERGY: 163 368.8307 1147.4112 922.8554 67.4091 -76906.6753 6104.1866 0.0000 0.0000 15815.6517 -52480.3306 329.0051 60.2280 70.1812 240990.2116 60.2280 70.1812 ENERGY: 164 364.7323 1165.6750 925.1246 68.0713 -76910.7849 6101.9410 0.0000 0.0000 15805.5854 -52479.6553 328.7957 77.9545 90.5641 240990.2116 77.9545 90.5641 ENERGY: 165 358.0178 1182.6301 926.5002 67.9665 -76907.8996 6098.9172 0.0000 0.0000 15794.3756 -52479.4922 328.5625 84.5149 98.3786 240990.2116 84.5149 98.3786 ENERGY: 166 355.9637 1186.8155 926.5640 67.0366 -76894.1149 6093.6777 0.0000 0.0000 15784.2559 -52479.8014 328.3520 78.4777 92.7412 240990.2116 78.4777 92.7412 ENERGY: 167 363.4021 1179.2822 925.2652 65.4622 -76871.5841 6086.8845 0.0000 0.0000 15771.5765 -52479.7114 328.0882 62.0195 76.3377 240990.2116 62.0195 76.3377 ENERGY: 168 375.2132 1171.1375 922.6968 63.4666 -76847.5569 6079.1648 0.0000 0.0000 15756.8044 -52479.0737 327.7809 39.0832 52.7329 240990.2116 39.0832 52.7329 ENERGY: 169 381.5812 1171.8293 919.2173 61.4260 -76830.6324 6071.1130 0.0000 0.0000 15746.9715 -52478.4942 327.5764 12.0744 23.4975 240990.2116 12.0744 23.4975 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 379.1516 1179.4046 915.6924 60.1188 -76826.4484 6063.9857 0.0000 0.0000 15749.9372 -52478.1581 327.6381 -20.2806 -12.7282 240990.2116 -20.2806 -12.7282 ENERGY: 171 373.3626 1182.1860 913.1687 60.4385 -76835.8779 6057.9952 0.0000 0.0000 15770.5195 -52478.2075 328.0662 -63.5939 -59.8872 240990.2116 -63.5939 -59.8872 ENERGY: 172 370.1281 1170.9935 912.2312 62.6459 -76855.3009 6051.8828 0.0000 0.0000 15808.7030 -52478.7164 328.8606 -119.7798 -118.0608 240990.2116 -119.7798 -118.0608 ENERGY: 173 369.2006 1149.3893 912.7473 66.0093 -76879.1611 6045.2342 0.0000 0.0000 15856.6932 -52479.8871 329.8589 -181.9946 -178.5761 240990.2116 -181.9946 -178.5761 ENERGY: 174 367.4402 1132.3120 914.0313 69.1655 -76902.1015 6039.6920 0.0000 0.0000 15898.5062 -52480.9543 330.7287 -234.6579 -226.6340 240990.2116 -234.6579 -226.6340 ENERGY: 175 365.3735 1132.3478 915.2553 70.7597 -76920.9213 6036.1221 0.0000 0.0000 15920.2383 -52480.8247 331.1808 -265.2192 -252.7491 240990.2116 -265.2192 -252.7491 ENERGY: 176 366.4961 1144.5556 915.8550 70.0120 -76935.1806 6033.8500 0.0000 0.0000 15925.0354 -52479.3765 331.2806 -269.0423 -255.2595 240990.2116 -269.0423 -255.2595 ENERGY: 177 370.7601 1149.1159 915.7604 67.1824 -76946.5323 6032.2459 0.0000 0.0000 15933.3381 -52478.1296 331.4533 -246.5503 -235.0881 240990.2116 -246.5503 -235.0881 ENERGY: 178 373.0415 1134.8174 915.4389 63.6697 -76957.4071 6030.5566 0.0000 0.0000 15961.0666 -52478.8165 332.0301 -204.0362 -195.3044 240990.2116 -204.0362 -195.3044 ENERGY: 179 369.7472 1116.3364 915.4238 61.3444 -76970.0464 6027.7940 0.0000 0.0000 15998.6275 -52480.7732 332.8115 -151.3063 -143.4825 240990.2116 -151.3063 -143.4825 TIMING: 180 CPU: 18.9617, 0.0621506/step Wall: 18.9617, 0.0621507/step, 0.0055245 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 363.9163 1119.8276 915.6639 61.4045 -76986.1855 6023.5510 0.0000 0.0000 16020.2045 -52481.6177 333.2603 -99.4874 -90.8877 240990.2116 -99.4874 -90.8877 ENERGY: 181 361.0527 1152.1588 915.5983 63.6881 -77006.3456 6018.8924 0.0000 0.0000 16014.5965 -52480.3589 333.1437 -55.4464 -46.5792 240990.2116 -55.4464 -46.5792 ENERGY: 182 361.6685 1192.4470 914.6905 66.9463 -77029.0006 6016.0863 0.0000 0.0000 15998.5979 -52478.5642 332.8108 -19.4174 -11.6588 240990.2116 -19.4174 -11.6588 ENERGY: 183 361.3456 1215.0503 912.9856 69.7029 -77050.5566 6016.8688 0.0000 0.0000 15996.1682 -52478.4351 332.7603 11.6765 18.4462 240990.2116 11.6765 18.4462 ENERGY: 184 357.9244 1213.8907 911.5371 71.0391 -77066.3251 6021.9831 0.0000 0.0000 16009.9753 -52479.9754 333.0475 41.0437 48.7449 240990.2116 41.0437 48.7449 ENERGY: 185 354.9524 1202.1096 911.9250 70.8395 -77073.1016 6031.7316 0.0000 0.0000 16020.3413 -52481.2022 333.2632 70.4301 81.2769 240990.2116 70.4301 81.2769 ENERGY: 186 356.0980 1193.5239 914.9730 69.5392 -77071.4954 6045.6836 0.0000 0.0000 16010.9828 -52480.6950 333.0685 101.0227 114.9905 240990.2116 101.0227 114.9905 ENERGY: 187 358.9043 1188.7024 920.1218 67.8151 -77066.0013 6062.4361 0.0000 0.0000 15988.8662 -52479.1553 332.6084 133.2227 147.9336 240990.2116 133.2227 147.9336 ENERGY: 188 358.0004 1179.9501 925.8149 66.3853 -77062.6003 6079.1602 0.0000 0.0000 15974.7040 -52478.5854 332.3138 162.5819 175.6057 240990.2116 162.5819 175.6057 ENERGY: 189 353.8468 1167.2168 930.0915 65.7368 -77065.0174 6092.1861 0.0000 0.0000 15976.1909 -52479.7485 332.3447 178.6900 189.2258 240990.2116 178.6900 189.2258 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 353.6211 1161.7451 931.1086 65.8598 -77072.2793 6099.8288 0.0000 0.0000 15979.3073 -52480.8085 332.4095 172.4749 181.7922 240990.2116 172.4749 181.7922 ENERGY: 191 361.4166 1169.2998 927.7943 66.3022 -77079.1747 6102.7426 0.0000 0.0000 15971.5757 -52480.0435 332.2487 144.6621 153.5498 240990.2116 144.6621 153.5498 ENERGY: 192 371.1870 1177.4995 920.6039 66.5639 -77079.7381 6102.2731 0.0000 0.0000 15962.9727 -52478.6379 332.0698 103.5168 111.6083 240990.2116 103.5168 111.6083 ENERGY: 193 373.5378 1169.7110 911.7114 66.5020 -77071.6824 6100.2198 0.0000 0.0000 15971.0926 -52478.9078 332.2387 58.1543 65.5274 240990.2116 58.1543 65.5274 ENERGY: 194 368.2436 1148.3410 904.1577 66.3840 -77058.2671 6098.5945 0.0000 0.0000 15991.7038 -52480.8424 332.6674 13.3007 21.6101 240990.2116 13.3007 21.6101 ENERGY: 195 365.0143 1134.9833 900.3675 66.5103 -77046.9958 6099.2583 0.0000 0.0000 15998.9650 -52481.8971 332.8185 -28.5098 -17.7574 240990.2116 -28.5098 -17.7574 ENERGY: 196 370.4652 1144.2017 901.0114 66.8101 -77046.0340 6103.8107 0.0000 0.0000 15979.4957 -52480.2393 332.4135 -60.6776 -48.0767 240990.2116 -60.6776 -48.0767 ENERGY: 197 379.4611 1163.4586 904.9245 66.8513 -77060.5359 6112.8111 0.0000 0.0000 15955.4066 -52477.6227 331.9124 -73.5691 -61.5426 240990.2116 -73.5691 -61.5426 ENERGY: 198 383.6359 1166.1434 909.8714 66.1996 -77089.9988 6124.9966 0.0000 0.0000 15961.9851 -52477.1667 332.0492 -63.1173 -53.8714 240990.2116 -63.1173 -53.8714 ENERGY: 199 384.4050 1142.3635 913.5890 64.8131 -77128.7317 6137.6900 0.0000 0.0000 16006.4468 -52479.4242 332.9741 -38.1298 -31.6661 240990.2116 -38.1298 -31.6661 TIMING: 200 CPU: 20.2354, 0.0636853/step Wall: 20.2354, 0.0636853/step, 0.00530711 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 390.1993 1111.1032 914.6517 63.2268 -77168.7047 6148.2472 0.0000 0.0000 16059.3950 -52481.8815 334.0756 -14.6274 -8.9117 240990.2116 -14.6274 -8.9117 ENERGY: 201 400.9377 1101.3188 912.9918 62.3040 -77202.4130 6155.2723 0.0000 0.0000 16087.3817 -52482.2067 334.6578 -2.2888 5.0434 240990.2116 -2.2888 5.0434 ENERGY: 202 403.2702 1123.9634 909.8639 62.6888 -77224.3423 6158.4254 0.0000 0.0000 16085.3490 -52480.7817 334.6155 1.8037 11.7827 240990.2116 1.8037 11.7827 ENERGY: 203 386.6003 1163.6891 907.1387 64.4396 -77231.8272 6157.5539 0.0000 0.0000 16072.7133 -52479.6923 334.3526 5.7454 16.9813 240990.2116 5.7454 16.9813 ENERGY: 204 359.5317 1195.7301 906.3950 67.0150 -77225.6738 6152.3657 0.0000 0.0000 16064.5841 -52480.0522 334.1835 9.8485 20.7862 240990.2116 9.8485 20.7862 ENERGY: 205 343.0067 1207.9903 908.2056 69.4963 -77209.6391 6143.1580 0.0000 0.0000 16057.0249 -52480.7572 334.0263 9.6304 19.9210 240990.2116 9.6304 19.9210 ENERGY: 206 347.1009 1206.0259 911.7569 71.0242 -77189.2785 6132.0133 0.0000 0.0000 16040.9892 -52480.3681 333.6927 7.1346 17.5753 240990.2116 7.1346 17.5753 ENERGY: 207 360.6413 1200.5082 915.2521 71.2842 -77169.6834 6121.6666 0.0000 0.0000 16021.0891 -52479.2420 333.2787 14.4898 25.3878 240990.2116 14.4898 25.3878 ENERGY: 208 366.0273 1196.7460 916.9452 70.6640 -77153.6783 6113.2519 0.0000 0.0000 16011.0481 -52478.9958 333.0698 41.3498 52.5950 240990.2116 41.3498 52.5950 ENERGY: 209 359.3569 1195.8679 916.0517 69.9177 -77141.2729 6106.2763 0.0000 0.0000 16013.9596 -52479.8427 333.1304 84.8241 96.2629 240990.2116 84.8241 96.2629 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 351.2649 1197.7757 913.1179 69.6664 -77130.6334 6099.5619 0.0000 0.0000 16018.7993 -52480.4474 333.2311 130.6881 142.6753 240990.2116 130.6881 142.6753 ENERGY: 211 350.9441 1199.8596 909.5629 70.1596 -77119.6611 6091.7312 0.0000 0.0000 16017.4067 -52479.9969 333.2021 164.8535 177.4143 240990.2116 164.8535 177.4143 ENERGY: 212 356.3213 1197.6604 906.6456 71.2355 -77107.7648 6081.5605 0.0000 0.0000 16014.9968 -52479.3447 333.1520 179.5176 191.8292 240990.2116 179.5176 191.8292 ENERGY: 213 361.0867 1190.6836 904.7112 72.2670 -77096.8601 6069.0254 0.0000 0.0000 16019.6231 -52479.4631 333.2482 170.5059 181.6379 240990.2116 170.5059 181.6379 ENERGY: 214 364.5247 1185.5841 903.2881 72.3373 -77090.9723 6055.6264 0.0000 0.0000 16029.7692 -52479.8427 333.4593 133.9681 143.7691 240990.2116 133.9681 143.7691 ENERGY: 215 368.9878 1189.6599 901.7421 70.8692 -77094.6956 6043.4657 0.0000 0.0000 16040.6012 -52479.3697 333.6846 69.9589 78.2224 240990.2116 69.9589 78.2224 ENERGY: 216 371.7169 1200.0161 899.8311 68.1834 -77110.8908 6034.2655 0.0000 0.0000 16058.6165 -52478.2614 334.0594 -13.7374 -6.9861 240990.2116 -13.7374 -6.9861 ENERGY: 217 367.0691 1203.2232 897.7709 65.3886 -77138.3151 6028.5365 0.0000 0.0000 16098.0273 -52478.2993 334.8792 -102.7496 -97.3132 240990.2116 -102.7496 -97.3132 ENERGY: 218 357.3549 1189.9255 896.0397 63.7736 -77170.5270 6025.9404 0.0000 0.0000 16157.1792 -52480.3139 336.1097 -184.4031 -179.2248 240990.2116 -184.4031 -179.2248 ENERGY: 219 354.1566 1166.8918 895.1781 64.1848 -77197.4054 6026.1621 0.0000 0.0000 16208.1901 -52482.6419 337.1709 -251.1279 -244.0524 240990.2116 -251.1279 -244.0524 TIMING: 220 CPU: 21.5492, 0.0656906/step Wall: 21.5492, 0.0656906/step, 0.00510927 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 364.3951 1151.4292 895.5502 66.6402 -77209.6737 6029.6014 0.0000 0.0000 16219.0626 -52482.9950 337.3971 -295.6537 -284.8331 240990.2116 -295.6537 -284.8331 ENERGY: 221 379.5944 1153.9483 897.0371 70.2286 -77203.4297 6036.6494 0.0000 0.0000 16184.9582 -52481.0136 336.6876 -308.7778 -294.0618 240990.2116 -308.7778 -294.0618 ENERGY: 222 385.5475 1166.9605 899.0068 73.4809 -77182.4123 6046.0918 0.0000 0.0000 16132.5401 -52478.7847 335.5972 -286.4321 -270.0529 240990.2116 -286.4321 -270.0529 ENERGY: 223 380.9795 1173.7605 900.7119 75.2184 -77156.9909 6055.5809 0.0000 0.0000 16092.6004 -52478.1394 334.7663 -238.4572 -223.4778 240990.2116 -238.4572 -223.4778 ENERGY: 224 378.9529 1167.4385 901.6562 75.2261 -77140.5177 6063.0238 0.0000 0.0000 16075.6904 -52478.5298 334.4146 -186.1870 -174.6788 240990.2116 -186.1870 -174.6788 ENERGY: 225 388.2174 1155.8901 901.7247 74.1261 -77143.8628 6067.3814 0.0000 0.0000 16078.0567 -52478.4665 334.4638 -149.6476 -141.2101 240990.2116 -149.6476 -141.2101 ENERGY: 226 400.8996 1148.0955 901.2496 72.7006 -77170.3995 6069.5172 0.0000 0.0000 16099.7734 -52478.1636 334.9155 -133.8995 -127.8565 240990.2116 -133.8995 -127.8565 ENERGY: 227 404.3099 1143.6539 900.9613 71.4469 -77214.0608 6071.3749 0.0000 0.0000 16143.3832 -52478.9309 335.8227 -134.5972 -129.7761 240990.2116 -134.5972 -129.7761 ENERGY: 228 399.7167 1138.2490 901.5627 70.6160 -77262.6436 6073.7984 0.0000 0.0000 16197.9398 -52480.7611 336.9577 -148.9106 -143.9983 240990.2116 -148.9106 -143.9983 ENERGY: 229 400.4990 1132.2494 903.1851 70.3375 -77303.9389 6076.4646 0.0000 0.0000 16239.3092 -52481.8940 337.8182 -177.4999 -170.6672 240990.2116 -177.4999 -170.6672 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 411.6464 1128.8472 905.3576 70.6021 -77330.7923 6080.0482 0.0000 0.0000 16253.2442 -52481.0465 338.1081 -212.9874 -203.3331 240990.2116 -212.9874 -203.3331 ENERGY: 231 420.1823 1127.0991 907.4909 71.2411 -77343.0345 6086.3503 0.0000 0.0000 16251.2141 -52479.4567 338.0659 -238.9478 -226.9758 240990.2116 -238.9478 -226.9758 ENERGY: 232 411.8106 1123.6948 909.3805 72.0694 -77346.3678 6096.4213 0.0000 0.0000 16253.5262 -52479.4652 338.1140 -242.9730 -229.9036 240990.2116 -242.9730 -229.9036 ENERGY: 233 391.6492 1121.0635 911.3493 73.0066 -77349.0895 6110.4561 0.0000 0.0000 16260.7180 -52480.8468 338.2636 -226.1430 -213.2315 240990.2116 -226.1430 -213.2315 ENERGY: 234 379.5497 1125.7076 913.8360 73.8386 -77358.3077 6128.2502 0.0000 0.0000 16255.8268 -52481.2988 338.1618 -199.1053 -187.1700 240990.2116 -199.1053 -187.1700 ENERGY: 235 385.2697 1138.2134 916.7666 73.9768 -77377.2274 6149.5399 0.0000 0.0000 16233.5160 -52479.9450 337.6977 -168.3730 -158.2179 240990.2116 -168.3730 -158.2179 ENERGY: 236 396.9222 1151.0233 919.4488 72.8390 -77404.3893 6173.7733 0.0000 0.0000 16211.8887 -52478.4939 337.2478 -131.2856 -123.0392 240990.2116 -131.2856 -123.0392 ENERGY: 237 397.7067 1156.5478 921.0548 70.4807 -77434.9954 6199.9829 0.0000 0.0000 16210.4386 -52478.7838 337.2177 -83.1616 -75.7754 240990.2116 -83.1616 -75.7754 ENERGY: 238 387.5029 1152.7590 921.1041 67.6410 -77462.8766 6227.3265 0.0000 0.0000 16226.2492 -52480.2939 337.5466 -24.3548 -16.6300 240990.2116 -24.3548 -16.6300 ENERGY: 239 380.8452 1141.6774 919.6315 65.2365 -77482.3771 6254.7847 0.0000 0.0000 16238.7757 -52481.4261 337.8071 39.0391 48.1102 240990.2116 39.0391 48.1102 TIMING: 240 CPU: 22.7816, 0.0616227/step Wall: 22.7816, 0.0616227/step, 0.00445053 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 386.1125 1129.3812 917.1606 63.9321 -77489.6828 6280.6079 0.0000 0.0000 16230.9461 -52481.5424 337.6443 101.3133 112.9260 240990.2116 101.3133 112.9260 ENERGY: 241 395.5111 1125.3816 914.6456 63.9919 -77484.1443 6303.1597 0.0000 0.0000 16200.5870 -52480.8675 337.0127 162.6796 177.1507 240990.2116 162.6796 177.1507 ENERGY: 242 398.1040 1133.6867 913.1339 65.2537 -77469.4760 6321.3258 0.0000 0.0000 16158.1550 -52479.8170 336.1300 224.1673 239.8510 240990.2116 224.1673 239.8510 ENERGY: 243 394.8727 1147.3580 913.0195 67.1772 -77454.1761 6334.3032 0.0000 0.0000 16118.4236 -52479.0220 335.3035 279.2168 293.6238 240990.2116 279.2168 293.6238 ENERGY: 244 394.1432 1158.4268 913.7208 69.0099 -77449.2641 6342.8183 0.0000 0.0000 16092.4383 -52478.7068 334.7630 318.5417 330.3962 240990.2116 318.5417 330.3962 ENERGY: 245 396.6700 1168.3934 914.2740 70.1196 -77463.9951 6350.2878 0.0000 0.0000 16085.8108 -52478.4395 334.6251 341.8322 351.1701 240990.2116 341.8322 351.1701 ENERGY: 246 394.5064 1181.4190 914.0532 70.3414 -77501.6966 6360.2798 0.0000 0.0000 16102.7864 -52478.3105 334.9782 355.8547 362.8786 240990.2116 355.8547 362.8786 ENERGY: 247 385.1864 1192.3187 912.8974 70.0080 -77557.7227 6373.5163 0.0000 0.0000 16144.8296 -52478.9662 335.8528 364.3892 368.7545 240990.2116 364.3892 368.7545 ENERGY: 248 378.3226 1190.9212 910.8865 69.5843 -77620.8919 6387.9310 0.0000 0.0000 16202.8687 -52480.3775 337.0602 363.7054 365.7590 240990.2116 363.7054 365.7590 ENERGY: 249 382.7669 1175.0626 908.4566 69.2487 -77676.4604 6401.0576 0.0000 0.0000 16258.2599 -52481.6082 338.2125 350.9940 353.5870 240990.2116 350.9940 353.5870 Info: Benchmark time: 126 CPUs 0.0631979 s/step 0.365729 days/ns 20928 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 392.4084 1153.2634 906.6093 68.8105 -77710.0491 6412.6096 0.0000 0.0000 16294.0562 -52482.2918 338.9571 335.8109 342.3506 240990.2116 335.8109 342.3506 ENERGY: 251 392.8455 1137.8405 906.4054 67.9792 -77712.1861 6423.9654 0.0000 0.0000 16300.3694 -52482.7806 339.0884 332.8598 345.7975 240990.2116 332.8598 345.7975 ENERGY: 252 381.7603 1137.2147 908.1274 66.7340 -77682.7006 6435.2653 0.0000 0.0000 16270.7873 -52482.8116 338.4731 346.4590 365.0302 240990.2116 346.4590 365.0302 ENERGY: 253 373.9126 1149.0627 910.9759 65.4554 -77631.7726 6444.0880 0.0000 0.0000 16207.0140 -52481.2640 337.1464 364.0045 384.1875 240990.2116 364.0045 384.1875 ENERGY: 254 381.3253 1159.0187 913.4869 64.6366 -77576.4094 6447.3908 0.0000 0.0000 16132.2226 -52478.3286 335.5906 367.5155 384.5695 240990.2116 367.5155 384.5695 ENERGY: 255 395.2172 1152.9586 914.3713 64.4821 -77533.8869 6444.1930 0.0000 0.0000 16086.1895 -52476.4752 334.6330 348.5124 360.4135 240990.2116 348.5124 360.4135 ENERGY: 256 396.1366 1134.0160 913.2363 64.8211 -77515.0739 6435.9586 0.0000 0.0000 16093.2758 -52477.6294 334.7804 311.8268 319.7673 240990.2116 311.8268 319.7673 ENERGY: 257 380.2881 1122.0138 910.6414 65.2939 -77521.4672 6425.4284 0.0000 0.0000 16137.2243 -52480.5772 335.6946 265.6741 272.5716 240990.2116 265.6741 272.5716 ENERGY: 258 366.4594 1131.4718 907.6921 65.5312 -77546.0028 6414.7414 0.0000 0.0000 16178.0517 -52482.0552 336.5439 216.6450 223.8102 240990.2116 216.6450 223.8102 ENERGY: 259 373.3054 1153.9645 905.5699 65.2831 -77577.0749 6403.5716 0.0000 0.0000 16194.5620 -52480.8184 336.8874 170.0028 177.1049 240990.2116 170.0028 177.1049 TIMING: 260 CPU: 24.0393, 0.062884/step Wall: 24.0393, 0.062884/step, 0.00419226 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 396.4454 1166.8503 905.0156 64.5098 -77602.9787 6389.3032 0.0000 0.0000 16201.9634 -52478.8911 337.0414 134.6303 141.3040 240990.2116 134.6303 141.3040 ENERGY: 261 414.5929 1157.2692 905.9260 63.4173 -77615.5084 6369.8358 0.0000 0.0000 16225.5463 -52478.9208 337.5319 121.2856 128.6454 240990.2116 121.2856 128.6454 ENERGY: 262 415.2964 1134.4713 907.4535 62.5180 -77612.1731 6346.5394 0.0000 0.0000 16264.8718 -52481.0227 338.3500 135.4754 145.1925 240990.2116 135.4754 145.1925 ENERGY: 263 406.5934 1120.2286 908.6794 62.4610 -77595.9195 6323.0473 0.0000 0.0000 16292.1959 -52482.7139 338.9184 170.8707 183.6120 240990.2116 170.8707 183.6120 ENERGY: 264 402.1954 1129.0246 909.1101 63.5055 -77573.1171 6302.1998 0.0000 0.0000 16285.1544 -52481.9273 338.7719 212.8739 227.2938 240990.2116 212.8739 227.2938 ENERGY: 265 403.0052 1155.3121 908.6452 65.2797 -77550.8553 6284.9555 0.0000 0.0000 16254.1377 -52479.5200 338.1267 248.4211 261.7484 240990.2116 248.4211 261.7484 ENERGY: 266 399.3750 1179.5940 907.5319 67.1706 -77534.5821 6271.1233 0.0000 0.0000 16231.6359 -52478.1515 337.6586 269.9857 280.5387 240990.2116 269.9857 280.5387 ENERGY: 267 387.6902 1188.0687 906.2440 68.7371 -77526.9367 6260.6412 0.0000 0.0000 16236.5645 -52478.9910 337.7611 274.3332 282.5600 240990.2116 274.3332 282.5600 ENERGY: 268 375.8791 1183.2640 905.0465 69.7293 -77526.9949 6254.0658 0.0000 0.0000 16258.4997 -52480.5105 338.2174 262.3615 270.1455 240990.2116 262.3615 270.1455 ENERGY: 269 370.9485 1175.4317 903.6984 69.9796 -77530.4607 6252.2056 0.0000 0.0000 16277.2530 -52480.9438 338.6076 242.3562 250.9057 240990.2116 242.3562 250.9057 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 369.0710 1170.0452 901.7104 69.3821 -77531.1596 6255.0220 0.0000 0.0000 16285.1772 -52480.7518 338.7724 226.4677 235.9645 240990.2116 226.4677 235.9645 ENERGY: 271 363.9577 1166.8601 898.8986 67.9995 -77523.1897 6260.6736 0.0000 0.0000 16283.8166 -52480.9837 338.7441 221.8192 232.7174 240990.2116 221.8192 232.7174 ENERGY: 272 359.6805 1164.1847 895.6764 66.2526 -77504.1169 6265.8694 0.0000 0.0000 16271.2076 -52481.2456 338.4818 226.0673 237.8193 240990.2116 226.0673 237.8193 ENERGY: 273 366.2863 1159.0100 892.8994 64.9449 -77476.7818 6267.6814 0.0000 0.0000 16245.3294 -52480.6304 337.9435 229.2860 240.8923 240990.2116 229.2860 240.8923 ENERGY: 274 383.4298 1148.8284 891.5660 64.9572 -77448.2638 6265.5773 0.0000 0.0000 16214.3620 -52479.5430 337.2993 223.9281 234.6677 240990.2116 223.9281 234.6677 ENERGY: 275 396.7265 1137.1912 892.3772 66.7209 -77426.2925 6261.3481 0.0000 0.0000 16192.8911 -52479.0375 336.8526 210.4674 220.5675 240990.2116 210.4674 220.5675 ENERGY: 276 394.1940 1131.8311 895.2589 69.8568 -77415.9082 6257.5317 0.0000 0.0000 16187.6901 -52479.5456 336.7444 193.5511 203.4934 240990.2116 193.5511 203.4934 ENERGY: 277 381.4547 1135.2270 899.4081 73.3748 -77417.3328 6256.3359 0.0000 0.0000 16190.9934 -52480.5389 336.8131 176.2688 185.7448 240990.2116 176.2688 185.7448 ENERGY: 278 374.6611 1142.6281 903.8407 76.2358 -77425.8532 6259.1856 0.0000 0.0000 16188.2977 -52481.0043 336.7571 159.7690 168.9613 240990.2116 159.7690 168.9613 ENERGY: 279 380.0429 1147.8118 907.9297 77.7140 -77433.5344 6266.1004 0.0000 0.0000 16173.5271 -52480.4084 336.4498 150.5295 160.0544 240990.2116 150.5295 160.0544 TIMING: 280 CPU: 25.3004, 0.0630563/step Wall: 25.3004, 0.0630563/step, 0.00385344 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 387.9086 1145.7751 911.5335 77.4887 -77432.9777 6275.7959 0.0000 0.0000 16154.8355 -52479.6404 336.0610 160.1450 170.5117 240990.2116 160.1450 170.5117 ENERGY: 281 388.4051 1135.0059 914.6251 75.6565 -77421.5882 6286.2604 0.0000 0.0000 16141.8173 -52479.8179 335.7902 194.9684 206.1342 240990.2116 194.9684 206.1342 ENERGY: 282 385.0216 1121.7300 916.9243 72.6237 -77403.4782 6295.1694 0.0000 0.0000 16131.5162 -52480.4930 335.5759 247.5691 258.7148 240990.2116 247.5691 258.7148 ENERGY: 283 386.8745 1116.7645 918.0520 68.9347 -77386.9310 6300.7227 0.0000 0.0000 16115.3759 -52480.2067 335.2401 301.0654 311.2988 240990.2116 301.0654 311.2988 ENERGY: 284 393.0064 1124.0483 917.9777 65.1933 -77379.6900 6302.8349 0.0000 0.0000 16097.8205 -52478.8088 334.8749 342.1514 350.7903 240990.2116 342.1514 350.7903 ENERGY: 285 392.5190 1136.4103 917.1485 62.0415 -77385.4380 6302.6370 0.0000 0.0000 16096.5159 -52478.1658 334.8478 365.3831 372.4316 240990.2116 365.3831 372.4316 ENERGY: 286 380.6797 1146.6300 916.0407 60.0716 -77402.7158 6301.2269 0.0000 0.0000 16118.5518 -52479.5150 335.3062 367.8224 374.5192 240990.2116 367.8224 374.5192 ENERGY: 287 368.0531 1156.6752 914.8185 59.6070 -77425.4029 6298.8452 0.0000 0.0000 16146.1287 -52481.2753 335.8799 347.0666 354.6132 240990.2116 347.0666 354.6132 ENERGY: 288 368.6686 1170.4796 913.4722 60.4963 -77444.8958 6294.6833 0.0000 0.0000 16155.7170 -52481.3787 336.0793 303.7847 312.8391 240990.2116 303.7847 312.8391 ENERGY: 289 382.3213 1183.7285 912.0152 62.1654 -77452.9008 6287.5103 0.0000 0.0000 16145.0402 -52480.1199 335.8572 248.0754 258.1698 240990.2116 248.0754 258.1698 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 395.0420 1188.8302 910.5096 63.8920 -77445.1718 6277.2871 0.0000 0.0000 16130.1637 -52479.4473 335.5477 196.0768 207.0794 240990.2116 196.0768 207.0794 ENERGY: 291 396.9269 1186.0747 909.0552 65.1450 -77424.0833 6265.7994 0.0000 0.0000 16121.1732 -52479.9089 335.3607 161.2010 173.4596 240990.2116 161.2010 173.4596 ENERGY: 292 393.1268 1182.1641 907.7929 65.8526 -77397.9888 6254.7121 0.0000 0.0000 16114.1680 -52480.1723 335.2150 145.3956 158.4077 240990.2116 145.3956 158.4077 ENERGY: 293 394.7256 1179.9780 906.7963 66.3629 -77378.0160 6244.0259 0.0000 0.0000 16106.6363 -52479.4910 335.0583 138.7079 150.7202 240990.2116 138.7079 150.7202 ENERGY: 294 404.1678 1177.0377 905.8807 67.0979 -77373.5684 6233.0356 0.0000 0.0000 16107.5951 -52478.7537 335.0783 127.8502 137.4986 240990.2116 127.8502 137.4986 ENERGY: 295 414.6670 1173.0466 904.6234 68.2682 -77388.2954 6221.7150 0.0000 0.0000 16126.9818 -52478.9935 335.4815 103.4881 110.9450 240990.2116 103.4881 110.9450 ENERGY: 296 420.6527 1171.2167 902.8586 69.8431 -77417.7710 6210.6099 0.0000 0.0000 16162.6129 -52479.9770 336.2228 62.6172 69.0015 240990.2116 62.6172 69.0015 ENERGY: 297 422.3530 1173.5598 901.1194 71.6351 -77451.3559 6200.4489 0.0000 0.0000 16201.1983 -52481.0416 337.0254 8.0369 14.8622 240990.2116 8.0369 14.8622 ENERGY: 298 420.3000 1181.0304 900.3087 73.3764 -77476.6963 6192.5985 0.0000 0.0000 16227.3383 -52481.7439 337.5692 -49.8193 -41.0815 240990.2116 -49.8193 -41.0815 ENERGY: 299 412.0132 1194.7410 900.8810 74.7645 -77484.3172 6188.8704 0.0000 0.0000 16231.2252 -52481.8219 337.6501 -94.6069 -83.2494 240990.2116 -94.6069 -83.2494 TIMING: 300 CPU: 26.5724, 0.063596/step Wall: 26.5724, 0.063596/step, 0.00353311 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 397.8861 1211.5358 902.3569 75.4539 -77471.0613 6190.5241 0.0000 0.0000 16211.9185 -52481.3860 337.2484 -112.5755 -98.7894 240990.2116 -112.5755 -98.7894 ENERGY: 301 385.9452 1222.5934 903.6841 75.1174 -77440.9347 6197.8603 0.0000 0.0000 16174.9298 -52480.8045 336.4790 -98.6966 -83.9961 240990.2116 -98.6966 -83.9961 ENERGY: 302 384.8862 1221.1204 904.1499 73.6872 -77402.6814 6210.1368 0.0000 0.0000 16128.7294 -52479.9715 335.5179 -57.7209 -43.6512 240990.2116 -57.7209 -43.6512 ENERGY: 303 392.8248 1208.0039 903.9189 71.5558 -77366.3361 6225.0121 0.0000 0.0000 16086.1708 -52478.8499 334.6326 0.4398 12.7507 240990.2116 0.4398 12.7507 ENERGY: 304 397.9141 1189.7886 903.7635 69.4374 -77341.0581 6239.2120 0.0000 0.0000 16062.5342 -52478.4084 334.1409 63.2738 73.4758 240990.2116 63.2738 73.4758 ENERGY: 305 392.4040 1175.5280 904.3038 67.9723 -77333.4402 6250.5824 0.0000 0.0000 16063.5169 -52479.1327 334.1613 117.3130 125.9279 240990.2116 117.3130 125.9279 ENERGY: 306 382.4574 1172.5548 905.4358 67.4190 -77346.0204 6258.3186 0.0000 0.0000 16079.8777 -52479.9571 334.5017 149.2843 157.1447 240990.2116 149.2843 157.1447 ENERGY: 307 379.8032 1179.2672 906.5449 67.5885 -77375.9636 6261.6922 0.0000 0.0000 16101.3133 -52479.7544 334.9476 151.2634 158.6227 240990.2116 151.2634 158.6227 ENERGY: 308 385.8429 1183.9112 907.0837 67.9333 -77414.9003 6260.7200 0.0000 0.0000 16130.1803 -52479.2290 335.5481 127.3003 134.1874 240990.2116 127.3003 134.1874 ENERGY: 309 390.2408 1176.0703 906.8587 67.7805 -77451.0297 6257.1834 0.0000 0.0000 16173.1748 -52479.7211 336.4425 93.0416 100.2953 240990.2116 93.0416 100.2953 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 385.9776 1158.5758 906.0045 66.7782 -77474.4232 6252.7941 0.0000 0.0000 16222.8788 -52481.4141 337.4764 63.7567 72.5578 240990.2116 63.7567 72.5578 ENERGY: 311 379.3378 1144.4962 904.8221 65.2980 -77480.9632 6248.3133 0.0000 0.0000 16255.8662 -52482.8297 338.1627 46.2840 56.7737 240990.2116 46.2840 56.7737 ENERGY: 312 381.0175 1143.7191 903.7951 64.2796 -77472.6472 6244.8924 0.0000 0.0000 16252.4309 -52482.5125 338.0912 40.2673 52.3254 240990.2116 40.2673 52.3254 ENERGY: 313 391.6981 1153.2235 903.4310 64.4833 -77454.9521 6244.1319 0.0000 0.0000 16217.4275 -52480.5569 337.3630 46.8522 59.3451 240990.2116 46.8522 59.3451 ENERGY: 314 402.2340 1159.2076 903.8344 65.9012 -77434.8683 6246.6841 0.0000 0.0000 16178.2912 -52478.7159 336.5489 66.2691 78.0257 240990.2116 66.2691 78.0257 ENERGY: 315 406.5291 1149.5013 904.5568 67.9933 -77419.5106 6251.8531 0.0000 0.0000 16160.4880 -52478.5891 336.1786 92.8074 103.2090 240990.2116 92.8074 103.2090 ENERGY: 316 407.8019 1126.9548 904.8577 70.4038 -77414.3354 6258.2713 0.0000 0.0000 16166.1504 -52479.8955 336.2964 114.5437 124.0610 240990.2116 114.5437 124.0610 ENERGY: 317 410.4780 1109.6268 904.2259 73.2863 -77421.7231 6265.2042 0.0000 0.0000 16178.0369 -52480.8651 336.5436 121.8655 131.6925 240990.2116 121.8655 131.6925 ENERGY: 318 411.4295 1112.6406 902.7300 76.9703 -77440.2910 6273.2114 0.0000 0.0000 16182.7772 -52480.5319 336.6422 116.0967 126.6027 240990.2116 116.0967 126.6027 ENERGY: 319 404.7885 1131.7724 900.7387 81.4084 -77465.4350 6283.2078 0.0000 0.0000 16183.6350 -52479.8841 336.6601 105.9708 116.1681 240990.2116 105.9708 116.1681 TIMING: 320 CPU: 27.7855, 0.0606587/step Wall: 27.7855, 0.0606587/step, 0.00303294 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 393.8663 1149.7510 898.6849 85.8536 -77491.2442 6294.7826 0.0000 0.0000 16188.1376 -52480.1682 336.7537 96.6343 105.2734 240990.2116 96.6343 105.2734 ENERGY: 321 391.3025 1155.3667 897.2689 89.0150 -77512.1979 6305.6428 0.0000 0.0000 16192.6416 -52480.9604 336.8474 86.0187 93.0932 240990.2116 86.0187 93.0932 ENERGY: 322 403.8254 1151.2749 897.3298 89.7108 -77524.3126 6313.8357 0.0000 0.0000 16187.3111 -52481.0248 336.7365 73.3209 80.0116 240990.2116 73.3209 80.0116 ENERGY: 323 421.5175 1145.9341 899.2263 87.4954 -77525.7224 6319.6092 0.0000 0.0000 16171.5768 -52480.3629 336.4092 64.9948 72.9159 240990.2116 64.9948 72.9159 ENERGY: 324 428.1539 1144.7090 902.3303 82.6910 -77516.9512 6324.4406 0.0000 0.0000 16154.6216 -52480.0048 336.0565 69.3198 79.1377 240990.2116 69.3198 79.1377 ENERGY: 325 419.9291 1148.2590 905.1860 76.1315 -77500.7437 6328.5093 0.0000 0.0000 16142.6035 -52480.1254 335.8065 84.2749 95.4818 240990.2116 84.2749 95.4818 ENERGY: 326 407.3236 1153.1226 906.3810 69.1193 -77481.3703 6330.0924 0.0000 0.0000 16135.3029 -52480.0286 335.6546 96.2953 108.1003 240990.2116 96.2953 108.1003 ENERGY: 327 399.5040 1152.8487 905.5695 63.2527 -77463.2198 6327.9842 0.0000 0.0000 16134.4062 -52479.6544 335.6360 93.6228 105.3156 240990.2116 93.6228 105.3156 ENERGY: 328 394.9944 1143.6101 903.6435 59.7791 -77449.2415 6323.2026 0.0000 0.0000 16144.1158 -52479.8961 335.8380 74.8700 86.3315 240990.2116 74.8700 86.3315 ENERGY: 329 390.1871 1130.2389 901.7358 59.0132 -77439.9915 6317.6926 0.0000 0.0000 16160.0725 -52481.0514 336.1699 44.6586 56.1349 240990.2116 44.6586 56.1349 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 389.6731 1123.1670 900.2717 60.3807 -77434.0663 6312.4620 0.0000 0.0000 16166.0517 -52482.0601 336.2943 6.4337 17.9185 240990.2116 6.4337 17.9185 ENERGY: 331 400.8093 1128.2440 899.0107 62.8578 -77429.1287 6307.8322 0.0000 0.0000 16148.7789 -52481.5957 335.9350 -35.9281 -25.1309 240990.2116 -35.9281 -25.1309 ENERGY: 332 419.7695 1141.8508 897.4592 65.3042 -77422.6028 6303.2966 0.0000 0.0000 16115.0272 -52479.8954 335.2329 -75.0864 -65.7108 240990.2116 -75.0864 -65.7108 ENERGY: 333 431.1046 1155.4242 895.0783 66.6375 -77412.3452 6297.3344 0.0000 0.0000 16088.0355 -52478.7306 334.6714 -101.7763 -93.4873 240990.2116 -101.7763 -93.4873 ENERGY: 334 425.4760 1162.3150 891.4552 66.1686 -77397.7808 6289.2624 0.0000 0.0000 16083.8389 -52479.2648 334.5841 -108.4452 -100.6108 240990.2116 -108.4452 -100.6108 ENERGY: 335 412.6454 1161.8002 886.5649 64.1201 -77380.9327 6280.2655 0.0000 0.0000 16094.8743 -52480.6624 334.8136 -95.9130 -87.4995 240990.2116 -95.9130 -87.4995 ENERGY: 336 410.0259 1158.4553 880.8413 61.7479 -77365.2884 6271.2686 0.0000 0.0000 16101.9117 -52481.0378 334.9600 -71.5784 -61.9002 240990.2116 -71.5784 -61.9002 ENERGY: 337 420.8500 1156.7263 875.0718 60.6784 -77353.9144 6261.3723 0.0000 0.0000 16099.1668 -52480.0487 334.9029 -42.5854 -31.5647 240990.2116 -42.5854 -31.5647 ENERGY: 338 431.4304 1156.6240 870.2681 61.9372 -77348.1927 6249.0699 0.0000 0.0000 16099.7070 -52479.1560 334.9142 -11.1441 0.3904 240990.2116 -11.1441 0.3904 ENERGY: 339 430.3198 1156.4464 867.2263 65.4255 -77348.0646 6233.6253 0.0000 0.0000 16115.2849 -52479.7363 335.2382 19.4947 30.8312 240990.2116 19.4947 30.8312 TIMING: 340 CPU: 29.0119, 0.0613183/step Wall: 29.0119, 0.0613183/step, 0.00272526 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 422.2799 1158.8222 866.0528 70.1441 -77351.7623 6214.5846 0.0000 0.0000 16138.7927 -52481.0860 335.7272 41.1378 51.8658 240990.2116 41.1378 51.8658 ENERGY: 341 419.1576 1169.5540 866.0681 74.7439 -77355.5678 6191.5224 0.0000 0.0000 16153.0647 -52481.4571 336.0241 44.6264 55.0442 240990.2116 44.6264 55.0442 ENERGY: 342 422.5177 1187.8999 866.1464 77.7990 -77354.3457 6165.3279 0.0000 0.0000 16154.4019 -52480.2528 336.0520 30.3449 40.8440 240990.2116 30.3449 40.8440 ENERGY: 343 422.5541 1202.0704 865.3724 78.0939 -77343.8783 6137.4787 0.0000 0.0000 16159.2573 -52479.0515 336.1530 6.5309 16.4999 240990.2116 6.5309 16.4999 ENERGY: 344 413.7696 1200.3997 863.5465 75.5005 -77323.5373 6108.3977 0.0000 0.0000 16182.2130 -52479.7103 336.6305 -24.3613 -15.4780 240990.2116 -24.3613 -15.4780 ENERGY: 345 404.6609 1185.8577 861.2771 71.5198 -77297.2113 6079.2649 0.0000 0.0000 16213.1469 -52481.4839 337.2740 -67.9140 -59.7087 240990.2116 -67.9140 -59.7087 ENERGY: 346 407.1530 1174.0978 859.5825 68.3293 -77271.6459 6052.7456 0.0000 0.0000 16227.7278 -52482.0099 337.5773 -128.7827 -120.2301 240990.2116 -128.7827 -120.2301 ENERGY: 347 420.2988 1177.8128 859.1799 67.2309 -77253.1177 6030.2311 0.0000 0.0000 16217.5553 -52480.8088 337.3657 -204.2866 -194.4773 240990.2116 -204.2866 -194.4773 ENERGY: 348 431.1031 1195.5789 860.1289 68.0263 -77244.8477 6012.1224 0.0000 0.0000 16198.5406 -52479.3474 336.9702 -282.4651 -271.4753 240990.2116 -282.4651 -271.4753 ENERGY: 349 430.9919 1213.5123 862.0321 69.5355 -77246.8125 5999.4931 0.0000 0.0000 16192.4125 -52478.8351 336.8427 -347.7611 -337.3376 240990.2116 -347.7611 -337.3376 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 425.0492 1217.4674 864.3251 70.4872 -77256.4722 5992.3581 0.0000 0.0000 16207.2255 -52479.5596 337.1508 -393.7944 -384.9822 240990.2116 -393.7944 -384.9822 ENERGY: 351 422.4205 1206.3334 866.4727 70.0589 -77268.3458 5988.9089 0.0000 0.0000 16233.4449 -52480.7064 337.6962 -421.3330 -413.4413 240990.2116 -421.3330 -413.4413 ENERGY: 352 422.8448 1192.3401 867.9612 68.0769 -77274.9646 5987.7294 0.0000 0.0000 16254.6276 -52481.3846 338.1369 -429.5341 -420.2948 240990.2116 -429.5341 -420.2948 ENERGY: 353 418.6770 1186.9064 868.3143 65.1891 -77269.7292 5989.1419 0.0000 0.0000 16260.0968 -52481.4037 338.2507 -413.0319 -401.2850 240990.2116 -413.0319 -401.2850 ENERGY: 354 408.5881 1188.4638 867.5832 62.7165 -77250.2016 5993.5299 0.0000 0.0000 16248.1522 -52481.1680 338.0022 -372.1642 -358.6480 240990.2116 -372.1642 -358.6480 ENERGY: 355 401.8777 1186.3491 866.6611 61.8441 -77219.4003 6000.1531 0.0000 0.0000 16221.8139 -52480.7013 337.4543 -316.8568 -303.4955 240990.2116 -316.8568 -303.4955 ENERGY: 356 406.1005 1173.8492 866.6474 62.7954 -77184.4454 6007.3043 0.0000 0.0000 16187.9635 -52479.7852 336.7501 -260.6180 -248.8334 240990.2116 -260.6180 -248.8334 ENERGY: 357 415.8163 1154.8561 867.9488 64.8196 -77153.9901 6012.5083 0.0000 0.0000 16159.1752 -52478.8660 336.1513 -212.6612 -202.5678 240990.2116 -212.6612 -202.5678 ENERGY: 358 419.4078 1139.2805 870.0255 66.8347 -77135.9271 6013.5180 0.0000 0.0000 16148.2683 -52478.5923 335.9244 -175.7782 -166.9199 240990.2116 -175.7782 -166.9199 ENERGY: 359 414.5027 1132.5989 871.9020 68.0016 -77135.4124 6010.1122 0.0000 0.0000 16159.2693 -52479.0258 336.1532 -150.3579 -142.2528 240990.2116 -150.3579 -142.2528 TIMING: 360 CPU: 30.2178, 0.0602948/step Wall: 30.2178, 0.0602947/step, 0.00234479 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 409.9945 1130.9096 873.0092 67.9469 -77152.4745 6004.3681 0.0000 0.0000 16186.6268 -52479.6194 336.7223 -136.1894 -128.7304 240990.2116 -136.1894 -128.7304 ENERGY: 361 412.3013 1127.2066 873.5838 66.8554 -77181.1195 5998.9480 0.0000 0.0000 16222.1530 -52480.0713 337.4613 -132.1170 -124.7988 240990.2116 -132.1170 -124.7988 ENERGY: 362 415.7238 1120.4486 874.2974 65.3687 -77211.4391 5995.7874 0.0000 0.0000 16259.1909 -52480.6223 338.2318 -134.0492 -125.5798 240990.2116 -134.0492 -125.5798 ENERGY: 363 410.4831 1115.7035 875.6786 64.1965 -77234.2132 5996.6189 0.0000 0.0000 16290.1540 -52481.3787 338.8759 -135.6921 -125.2370 240990.2116 -135.6921 -125.2370 ENERGY: 364 397.0937 1115.5096 877.8625 63.7787 -77244.6725 6003.1484 0.0000 0.0000 16305.4433 -52481.8363 339.1940 -133.7555 -121.6652 240990.2116 -133.7555 -121.6652 ENERGY: 365 387.0089 1115.8363 880.7725 64.1919 -77243.6987 6015.5829 0.0000 0.0000 16298.6358 -52481.6705 339.0524 -130.8936 -118.2769 240990.2116 -130.8936 -118.2769 ENERGY: 366 388.5739 1113.5917 884.3866 65.1796 -77236.4861 6032.2483 0.0000 0.0000 16271.5796 -52480.9264 338.4895 -130.4746 -118.3195 240990.2116 -130.4746 -118.3195 ENERGY: 367 397.0697 1113.3824 888.5458 66.2948 -77230.5678 6050.5738 0.0000 0.0000 16234.8765 -52479.8250 337.7260 -131.7458 -120.1272 240990.2116 -131.7458 -120.1272 ENERGY: 368 401.4086 1121.2795 892.5541 67.1871 -77233.8118 6068.0703 0.0000 0.0000 16204.4288 -52478.8835 337.0926 -130.1068 -119.6752 240990.2116 -130.1068 -119.6752 ENERGY: 369 398.0055 1134.9701 895.2449 67.7767 -77252.0543 6083.8859 0.0000 0.0000 16193.3885 -52478.7825 336.8630 -122.3425 -114.1422 240990.2116 -122.3425 -114.1422 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 394.0100 1146.4677 895.6188 68.1085 -77286.6269 6099.5404 0.0000 0.0000 16203.4290 -52479.4522 337.0718 -107.1458 -101.6060 240990.2116 -107.1458 -101.6060 ENERGY: 371 396.6063 1151.4254 893.5345 68.1902 -77333.2708 6117.2179 0.0000 0.0000 16226.2179 -52480.0786 337.5459 -83.2031 -79.0482 240990.2116 -83.2031 -79.0482 ENERGY: 372 402.7683 1151.1178 890.0225 68.1390 -77383.4122 6137.7076 0.0000 0.0000 16253.2116 -52480.4455 338.1074 -46.8628 -42.1235 240990.2116 -46.8628 -42.1235 ENERGY: 373 402.6957 1150.0890 886.8941 68.2989 -77427.2781 6160.0890 0.0000 0.0000 16278.0073 -52481.2041 338.6233 4.3236 11.8029 240990.2116 4.3236 11.8029 ENERGY: 374 392.3610 1153.2426 885.8083 68.9228 -77456.3673 6183.4304 0.0000 0.0000 16290.4399 -52482.1624 338.8819 70.4836 81.9686 240990.2116 70.4836 81.9686 ENERGY: 375 379.1211 1161.7654 887.4002 69.7889 -77465.5653 6207.0153 0.0000 0.0000 16277.9759 -52482.4985 338.6226 146.9982 162.0682 240990.2116 146.9982 162.0682 ENERGY: 376 373.3376 1171.5368 890.7843 70.2645 -77454.0737 6229.5365 0.0000 0.0000 16236.9768 -52481.6371 337.7697 226.3349 243.1923 240990.2116 226.3349 243.1923 ENERGY: 377 376.5183 1176.9005 894.0016 69.7508 -77426.6088 6249.4951 0.0000 0.0000 16179.8906 -52480.0519 336.5822 302.1293 318.4412 240990.2116 302.1293 318.4412 ENERGY: 378 380.3844 1176.4453 895.3224 68.1085 -77393.4506 6265.8595 0.0000 0.0000 16128.4068 -52478.9235 335.5112 369.6891 383.6451 240990.2116 369.6891 383.6451 ENERGY: 379 377.4598 1174.7177 894.2775 65.7578 -77367.1246 6277.9890 0.0000 0.0000 16098.0174 -52478.9054 334.8790 423.0987 433.7091 240990.2116 423.0987 433.7091 TIMING: 380 CPU: 31.5577, 0.0669934/step Wall: 31.5577, 0.0669935/step, 0.00223312 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 370.0321 1178.2447 891.6671 63.4454 -77357.2662 6285.7454 0.0000 0.0000 16088.4161 -52479.7155 334.6793 453.2505 460.9240 240990.2116 453.2505 460.9240 ENERGY: 381 366.9367 1189.7209 888.9199 61.8802 -77366.5602 6290.0744 0.0000 0.0000 16088.8069 -52480.2212 334.6874 454.1420 460.3202 240990.2116 454.1420 460.3202 ENERGY: 382 372.6480 1204.4859 887.3015 61.4127 -77391.1835 6292.7944 0.0000 0.0000 16092.7019 -52479.8392 334.7684 429.1050 435.3078 240990.2116 429.1050 435.3078 ENERGY: 383 382.0656 1212.3189 887.1352 61.8676 -77423.8557 6295.4217 0.0000 0.0000 16105.7756 -52479.2710 335.0404 390.3840 397.6459 240990.2116 390.3840 397.6459 ENERGY: 384 387.0727 1205.3655 887.5754 62.6427 -77456.9788 6298.5805 0.0000 0.0000 16135.9590 -52479.7830 335.6683 351.9627 360.7325 240990.2116 351.9627 360.7325 ENERGY: 385 386.5824 1186.6473 887.3603 63.0847 -77484.0285 6302.8811 0.0000 0.0000 16175.9644 -52481.5083 336.5005 322.3761 333.0238 240990.2116 322.3761 333.0238 ENERGY: 386 387.4476 1169.1779 885.7382 62.9169 -77499.5770 6309.3702 0.0000 0.0000 16202.0130 -52482.9130 337.0424 303.6791 316.6210 240990.2116 303.6791 316.6210 ENERGY: 387 395.0578 1163.3631 882.7098 62.3965 -77499.4052 6318.1935 0.0000 0.0000 16195.1113 -52482.5733 336.8988 295.5286 310.1279 240990.2116 295.5286 310.1279 ENERGY: 388 405.7315 1166.1350 878.8924 62.0568 -77481.9393 6328.3033 0.0000 0.0000 16159.8620 -52480.9583 336.1655 297.4640 312.1661 240990.2116 297.4640 312.1661 ENERGY: 389 410.5967 1165.2727 875.3643 62.2081 -77449.5289 6337.6710 0.0000 0.0000 16118.7120 -52479.7041 335.3095 307.7810 321.0232 240990.2116 307.7810 321.0232 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 405.6829 1154.6771 873.3851 62.6147 -77409.3672 6344.1421 0.0000 0.0000 16089.0331 -52479.8322 334.6921 320.3960 331.6558 240990.2116 320.3960 331.6558 ENERGY: 391 395.6652 1142.7486 873.8821 62.6984 -77372.6007 6347.5124 0.0000 0.0000 16069.6248 -52480.4690 334.2884 327.3402 337.3229 240990.2116 327.3402 337.3229 ENERGY: 392 387.9925 1143.6613 876.8111 62.0677 -77351.4607 6349.3185 0.0000 0.0000 16051.3071 -52480.3025 333.9073 323.1608 332.2796 240990.2116 323.1608 332.2796 ENERGY: 393 385.7583 1160.9174 880.7825 60.8104 -77354.6954 6351.0434 0.0000 0.0000 16036.3897 -52478.9936 333.5970 307.2094 315.4096 240990.2116 307.2094 315.4096 ENERGY: 394 386.8684 1181.0238 883.6648 59.4029 -77383.7111 6352.1902 0.0000 0.0000 16042.5570 -52478.0040 333.7253 283.4536 289.5139 240990.2116 283.4536 289.5139 ENERGY: 395 388.0267 1187.4111 884.1804 58.4649 -77431.1847 6351.5726 0.0000 0.0000 16082.4925 -52479.0364 334.5561 256.6992 260.9470 240990.2116 256.6992 260.9470 ENERGY: 396 387.6724 1179.3172 882.9930 58.5244 -77483.0586 6350.3285 0.0000 0.0000 16142.7834 -52481.4398 335.8103 235.9814 240.9765 240990.2116 235.9814 240.9765 ENERGY: 397 385.9130 1171.6845 882.0958 59.8246 -77523.9771 6349.6221 0.0000 0.0000 16191.6553 -52483.1818 336.8269 230.3454 238.9250 240990.2116 230.3454 238.9250 ENERGY: 398 384.0165 1177.3072 883.2101 62.1397 -77543.1174 6347.4894 0.0000 0.0000 16205.7110 -52483.2435 337.1193 242.5244 254.9764 240990.2116 242.5244 254.9764 ENERGY: 399 384.8371 1193.9378 886.6122 64.7422 -77537.7096 6341.0560 0.0000 0.0000 16184.3574 -52482.1669 336.6751 268.0344 282.0790 240990.2116 268.0344 282.0790 TIMING: 400 CPU: 32.7864, 0.0614347/step Wall: 32.7864, 0.0614347/step, 0.00170652 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 392.0135 1209.4025 891.2054 66.7427 -77513.2735 6329.8687 0.0000 0.0000 16143.0919 -52480.9488 335.8167 298.3061 311.5677 240990.2116 298.3061 311.5677 ENERGY: 401 406.4266 1215.4185 895.4034 67.5641 -77480.5799 6315.4719 0.0000 0.0000 16100.2245 -52480.0708 334.9249 324.6544 335.7037 240990.2116 324.6544 335.7037 ENERGY: 402 423.0786 1213.7418 897.9202 67.1581 -77451.1613 6300.7336 0.0000 0.0000 16068.9786 -52479.5503 334.2749 340.0841 349.5870 240990.2116 340.0841 349.5870 ENERGY: 403 433.5088 1210.3725 898.0280 65.9605 -77432.6466 6288.9771 0.0000 0.0000 16056.3739 -52479.4258 334.0127 342.5092 351.2906 240990.2116 342.5092 351.2906 ENERGY: 404 433.2711 1208.6161 895.6514 64.6471 -77426.2033 6281.5204 0.0000 0.0000 16062.5810 -52479.9163 334.1419 329.5000 338.2380 240990.2116 329.5000 338.2380 ENERGY: 405 426.1807 1207.8043 891.7106 63.7369 -77427.0245 6277.1132 0.0000 0.0000 16079.7780 -52480.7008 334.4996 297.6490 306.9874 240990.2116 297.6490 306.9874 ENERGY: 406 419.4236 1204.8031 888.0397 63.3649 -77427.4037 6273.7565 0.0000 0.0000 16096.7928 -52481.2232 334.8535 247.6863 258.1794 240990.2116 247.6863 258.1794 ENERGY: 407 415.5253 1198.0847 886.3020 63.4300 -77421.1927 6270.8235 0.0000 0.0000 16105.6616 -52481.3655 335.0380 187.3291 199.5109 240990.2116 187.3291 199.5109 ENERGY: 408 411.2547 1190.0443 886.8339 63.8689 -77406.2813 6268.8873 0.0000 0.0000 16104.2499 -52481.1424 335.0087 128.5857 142.4122 240990.2116 128.5857 142.4122 ENERGY: 409 404.0321 1183.2760 888.6755 64.7119 -77384.9228 6267.6984 0.0000 0.0000 16095.7672 -52480.7619 334.8322 80.2904 94.3944 240990.2116 80.2904 94.3944 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 397.0996 1177.2898 890.5313 65.8960 -77362.6767 6265.6881 0.0000 0.0000 16085.6135 -52480.5584 334.6210 43.5717 56.1897 240990.2116 43.5717 56.1897 ENERGY: 411 396.7986 1171.5912 891.5710 67.0780 -77346.2607 6261.5703 0.0000 0.0000 16077.0497 -52480.6019 334.4428 15.7095 25.7156 240990.2116 15.7095 25.7156 ENERGY: 412 405.1674 1169.1855 891.7486 67.7231 -77340.5315 6255.7220 0.0000 0.0000 16070.4632 -52480.5217 334.3058 -4.0703 4.0316 240990.2116 -4.0703 4.0316 ENERGY: 413 416.9159 1173.5189 891.7913 67.5026 -77346.6211 6249.3319 0.0000 0.0000 16067.3825 -52480.1781 334.2417 -12.0570 -4.6741 240990.2116 -12.0570 -4.6741 ENERGY: 414 424.7200 1182.6841 892.6950 66.6559 -77361.9447 6242.8343 0.0000 0.0000 16072.3629 -52479.9927 334.3453 -5.1610 2.2810 240990.2116 -5.1610 2.2810 ENERGY: 415 426.8327 1190.2553 894.9166 65.8872 -77381.6952 6236.3349 0.0000 0.0000 16086.8736 -52480.5949 334.6472 14.5486 22.5432 240990.2116 14.5486 22.5432 ENERGY: 416 428.2582 1193.0935 898.0019 65.8277 -77400.2427 6230.9374 0.0000 0.0000 16102.6106 -52481.5135 334.9746 41.8032 50.8678 240990.2116 41.8032 50.8678 ENERGY: 417 434.0663 1194.5416 900.8789 66.5074 -77413.1754 6227.7719 0.0000 0.0000 16107.7696 -52481.6398 335.0819 71.0479 81.5868 240990.2116 71.0479 81.5868 ENERGY: 418 442.5173 1198.2815 902.5436 67.2782 -77418.9059 6226.6470 0.0000 0.0000 16100.7314 -52480.9070 334.9355 98.7523 110.7701 240990.2116 98.7523 110.7701 ENERGY: 419 446.3245 1204.5226 902.7584 67.2627 -77419.1846 6226.9082 0.0000 0.0000 16091.1248 -52480.2833 334.7356 124.2377 137.2447 240990.2116 124.2377 137.2447 TIMING: 420 CPU: 34.0884, 0.065102/step Wall: 34.0884, 0.065102/step, 0.00144671 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 440.7342 1213.2164 902.2446 65.9312 -77418.4551 6228.4288 0.0000 0.0000 16087.5693 -52480.3305 334.6617 146.7488 160.3642 240990.2116 146.7488 160.3642 ENERGY: 421 428.6922 1225.4543 902.2924 63.4319 -77421.9033 6231.2371 0.0000 0.0000 16090.1780 -52480.6175 334.7159 163.1657 176.5621 240990.2116 163.1657 176.5621 ENERGY: 422 417.5485 1238.9087 904.0495 60.6247 -77432.8894 6234.9957 0.0000 0.0000 16096.3686 -52480.3937 334.8447 168.3954 179.9980 240990.2116 168.3954 179.9980 ENERGY: 423 412.2402 1245.5411 907.6040 58.7443 -77451.8562 6237.7910 0.0000 0.0000 16110.1661 -52479.7696 335.1317 156.0174 164.1858 240990.2116 156.0174 164.1858 ENERGY: 424 412.4685 1239.6022 911.6307 58.6951 -77476.5520 6235.5074 0.0000 0.0000 16138.4625 -52480.1855 335.7204 119.2351 123.5613 240990.2116 119.2351 123.5613 ENERGY: 425 414.9382 1226.6907 914.2207 60.5352 -77502.2913 6228.8197 0.0000 0.0000 16175.9375 -52481.1493 336.4999 62.5574 65.6092 240990.2116 62.5574 65.6092 ENERGY: 426 416.2594 1216.8604 914.1011 63.6536 -77522.5683 6221.2466 0.0000 0.0000 16208.8555 -52481.5917 337.1847 0.0966 4.4873 240990.2116 0.0966 4.4873 ENERGY: 427 413.8862 1212.5404 911.2947 67.3064 -77531.1185 6214.8773 0.0000 0.0000 16229.9023 -52481.3110 337.6226 -55.6777 -48.2044 240990.2116 -55.6777 -48.2044 ENERGY: 428 407.1094 1207.3796 907.0030 70.8864 -77525.0788 6209.8090 0.0000 0.0000 16242.1258 -52480.7657 337.8768 -96.1338 -85.6175 240990.2116 -96.1338 -85.6175 ENERGY: 429 399.1835 1194.2180 903.0492 73.8240 -77506.9638 6203.4541 0.0000 0.0000 16252.6100 -52480.6250 338.0949 -120.3813 -107.8737 240990.2116 -120.3813 -107.8737 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 397.0398 1173.5453 901.1816 75.4757 -77484.1962 6192.8545 0.0000 0.0000 16263.0604 -52481.0389 338.3123 -132.3228 -118.9141 240990.2116 -132.3228 -118.9141 ENERGY: 431 405.7758 1155.3633 902.2746 75.3209 -77465.9972 6178.1629 0.0000 0.0000 16267.7392 -52481.3604 338.4097 -134.5766 -120.2891 240990.2116 -134.5766 -120.2891 ENERGY: 432 422.4681 1151.1594 905.6669 73.3142 -77458.6567 6162.2605 0.0000 0.0000 16262.9408 -52480.8468 338.3098 -124.2957 -109.9852 240990.2116 -124.2957 -109.9852 ENERGY: 433 437.5549 1162.3380 909.2478 69.9243 -77462.7469 6147.3109 0.0000 0.0000 16256.5091 -52479.8619 338.1760 -100.7158 -88.0095 240990.2116 -100.7158 -88.0095 ENERGY: 434 443.8373 1178.1670 910.6470 65.9785 -77474.1778 6133.7191 0.0000 0.0000 16262.1910 -52479.6379 338.2942 -69.8023 -60.6248 240990.2116 -69.8023 -60.6248 ENERGY: 435 442.6422 1186.9681 908.6499 62.6684 -77486.9304 6122.0958 0.0000 0.0000 16283.2297 -52480.6763 338.7319 -42.8010 -37.1441 240990.2116 -42.8010 -37.1441 ENERGY: 436 439.5212 1188.1235 903.7553 61.2607 -77494.7598 6114.5960 0.0000 0.0000 16305.3844 -52482.1186 339.1928 -27.4597 -23.1686 240990.2116 -27.4597 -23.1686 ENERGY: 437 435.7108 1191.1837 897.7620 62.2934 -77491.3840 6113.4102 0.0000 0.0000 16308.2539 -52482.7701 339.2525 -23.7929 -17.6988 240990.2116 -23.7929 -17.6988 ENERGY: 438 427.3477 1203.1999 892.8035 65.1119 -77471.3025 6118.3459 0.0000 0.0000 16282.2308 -52482.2627 338.7111 -26.2997 -16.0323 240990.2116 -26.2997 -16.0323 ENERGY: 439 413.3872 1218.1354 890.2223 68.3203 -77432.5421 6126.7397 0.0000 0.0000 16234.5556 -52481.1815 337.7194 -28.3394 -14.1052 240990.2116 -28.3394 -14.1052 TIMING: 440 CPU: 35.2999, 0.0605739/step Wall: 35.2999, 0.0605739/step, 0.00100957 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 400.7376 1222.3221 889.9192 70.6532 -77379.7798 6135.0557 0.0000 0.0000 16180.6209 -52480.4712 336.5974 -27.1393 -10.8976 240990.2116 -27.1393 -10.8976 ENERGY: 441 398.1824 1211.1785 890.9089 71.5626 -77324.1955 6141.1561 0.0000 0.0000 16130.9219 -52480.2850 335.5635 -22.3022 -5.5854 240990.2116 -22.3022 -5.5854 ENERGY: 442 405.6856 1195.4125 892.2622 71.2634 -77279.2808 6145.8996 0.0000 0.0000 16088.8572 -52479.9003 334.6885 -9.1616 7.3836 240990.2116 -9.1616 7.3836 ENERGY: 443 413.0154 1189.4888 893.3661 70.3568 -77255.7184 6151.0470 0.0000 0.0000 16059.3390 -52479.1054 334.0744 19.2869 35.2202 240990.2116 19.2869 35.2202 ENERGY: 444 410.3386 1197.8809 893.8041 69.3772 -77258.6563 6156.7937 0.0000 0.0000 16051.9152 -52478.5465 333.9200 64.4896 78.2702 240990.2116 64.4896 78.2702 ENERGY: 445 398.3824 1211.9339 893.3137 68.5830 -77287.4167 6163.1409 0.0000 0.0000 16073.3385 -52478.7242 334.3656 118.6896 128.3124 240990.2116 118.6896 128.3124 ENERGY: 446 386.8881 1217.5021 891.8398 68.0208 -77335.8777 6171.4691 0.0000 0.0000 16120.5183 -52479.6395 335.3471 169.7235 174.0614 240990.2116 169.7235 174.0614 ENERGY: 447 384.2119 1207.6508 889.5777 67.7061 -77393.3875 6183.4505 0.0000 0.0000 16179.7087 -52481.0818 336.5784 207.1106 207.6126 240990.2116 207.1106 207.6126 ENERGY: 448 389.6272 1189.8846 886.9148 67.7233 -77447.2422 6200.3630 0.0000 0.0000 16230.3113 -52482.4179 337.6311 229.0730 229.2521 240990.2116 229.0730 229.2521 ENERGY: 449 395.3142 1179.4455 884.3146 68.0635 -77486.7487 6222.9646 0.0000 0.0000 16253.8621 -52482.7842 338.1210 242.1743 246.2740 240990.2116 242.1743 246.2740 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 394.7229 1183.7564 882.1974 68.4418 -77506.6570 6249.6584 0.0000 0.0000 16246.0540 -52481.8260 337.9585 255.7875 265.2145 240990.2116 255.7875 265.2145 ENERGY: 451 388.4177 1193.5953 880.7981 68.6157 -77508.0718 6275.8626 0.0000 0.0000 16220.2851 -52480.4973 337.4225 272.6966 286.0992 240990.2116 272.6966 286.0992 ENERGY: 452 382.6096 1193.2890 880.1613 68.8764 -77495.9746 6296.8107 0.0000 0.0000 16193.8842 -52480.3435 336.8733 289.7768 304.7358 240990.2116 289.7768 304.7358 ENERGY: 453 383.3866 1180.4014 880.3457 69.7954 -77475.3448 6310.8242 0.0000 0.0000 16169.2447 -52481.3467 336.3607 302.9824 318.5893 240990.2116 302.9824 318.5893 ENERGY: 454 392.0436 1167.6184 881.6549 71.4245 -77449.3232 6319.7928 0.0000 0.0000 16135.1032 -52481.6857 335.6505 313.5412 329.5384 240990.2116 313.5412 329.5384 ENERGY: 455 404.0351 1164.2598 884.5630 73.0659 -77420.4888 6326.0688 0.0000 0.0000 16087.8899 -52480.6063 334.6683 324.5935 340.0419 240990.2116 324.5935 340.0419 ENERGY: 456 411.5905 1166.7349 889.2363 73.8778 -77392.9046 6330.5316 0.0000 0.0000 16041.6093 -52479.3242 333.7056 336.5607 349.6160 240990.2116 336.5607 349.6160 ENERGY: 457 409.1227 1168.3961 895.0247 73.5283 -77372.2746 6333.5952 0.0000 0.0000 16013.5784 -52479.0291 333.1225 346.1414 355.5243 240990.2116 346.1414 355.5243 ENERGY: 458 397.9270 1170.1098 900.5809 72.2849 -77363.9690 6335.4698 0.0000 0.0000 16007.9079 -52479.6886 333.0045 347.6428 354.0230 240990.2116 347.6428 354.0230 ENERGY: 459 385.2962 1177.6408 904.5927 70.6925 -77370.1582 6335.6396 0.0000 0.0000 16015.9636 -52480.3328 333.1721 338.4114 343.2692 240990.2116 338.4114 343.2692 TIMING: 460 CPU: 36.5446, 0.0622374/step Wall: 36.5446, 0.0622374/step, 0.000691526 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 378.4052 1191.1859 906.2937 69.3249 -77388.2183 6333.0500 0.0000 0.0000 16029.6924 -52480.2661 333.4577 322.0577 326.7049 240990.2116 322.0577 326.7049 ENERGY: 461 379.3898 1201.4728 905.5657 68.7107 -77411.8203 6326.5208 0.0000 0.0000 16050.1922 -52479.9684 333.8841 307.1753 312.5456 240990.2116 307.1753 312.5456 ENERGY: 462 386.1764 1198.2493 903.0297 69.1100 -77433.9013 6315.5315 0.0000 0.0000 16081.5099 -52480.2944 334.5356 303.4377 310.2014 240990.2116 303.4377 310.2014 ENERGY: 463 396.1762 1181.5566 899.7427 70.2054 -77449.1471 6300.6614 0.0000 0.0000 16119.5663 -52481.2384 335.3273 316.3908 325.4692 240990.2116 316.3908 325.4692 ENERGY: 464 407.3818 1162.7794 896.4939 71.2374 -77454.7118 6282.8921 0.0000 0.0000 16151.9988 -52481.9283 336.0020 344.8773 356.7263 240990.2116 344.8773 356.7263 ENERGY: 465 416.9458 1153.3057 893.6479 71.5922 -77449.8076 6262.7062 0.0000 0.0000 16169.9001 -52481.7097 336.3744 381.4264 394.6437 240990.2116 381.4264 394.6437 ENERGY: 466 421.7880 1152.9893 891.6307 71.1506 -77435.1747 6240.8607 0.0000 0.0000 16175.5234 -52481.2320 336.4913 414.0074 426.5917 240990.2116 414.0074 426.5917 ENERGY: 467 421.7686 1153.0898 890.9705 70.1251 -77412.3865 6220.4331 0.0000 0.0000 16174.7356 -52481.2638 336.4749 433.0538 443.7171 240990.2116 433.0538 443.7171 ENERGY: 468 420.0105 1149.5152 891.6750 68.8177 -77384.0214 6205.6719 0.0000 0.0000 16166.7803 -52481.5508 336.3095 433.3209 442.3842 240990.2116 433.3209 442.3842 ENERGY: 469 418.2522 1147.1169 892.9708 67.5179 -77353.6762 6199.0510 0.0000 0.0000 16147.4694 -52481.2980 335.9077 414.4990 423.3093 240990.2116 414.4990 423.3093 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 413.8010 1150.9458 893.8411 66.3793 -77325.4315 6200.3068 0.0000 0.0000 16119.6584 -52480.4992 335.3292 381.4668 390.9426 240990.2116 381.4668 390.9426 ENERGY: 471 403.9533 1158.5648 893.8205 65.2887 -77302.8305 6207.1701 0.0000 0.0000 16094.1403 -52479.8927 334.7984 341.3325 351.3468 240990.2116 341.3325 351.3468 ENERGY: 472 392.7477 1162.2965 893.2865 63.9549 -77288.3644 6216.6470 0.0000 0.0000 16079.4360 -52479.9957 334.4925 298.3691 308.3850 240990.2116 298.3691 308.3850 ENERGY: 473 389.6884 1157.3055 893.1222 62.2654 -77283.3599 6226.3679 0.0000 0.0000 16074.0432 -52480.5673 334.3803 254.1164 263.6447 240990.2116 254.1164 263.6447 ENERGY: 474 399.5787 1146.5732 894.2191 60.5707 -77288.0639 6236.1475 0.0000 0.0000 16070.1714 -52480.8033 334.2998 212.0971 221.5187 240990.2116 212.0971 221.5187 ENERGY: 475 415.2691 1136.2342 897.1030 59.4954 -77301.0789 6247.3779 0.0000 0.0000 16065.2565 -52480.3427 334.1975 181.3636 191.2238 240990.2116 181.3636 191.2238 ENERGY: 476 423.7222 1128.2312 901.6163 59.4887 -77318.7400 6260.3463 0.0000 0.0000 16065.0981 -52480.2372 334.1942 170.4745 180.7248 240990.2116 170.4745 180.7248 ENERGY: 477 419.6912 1122.6853 906.9051 60.6421 -77335.4266 6273.6377 0.0000 0.0000 16070.6611 -52481.2041 334.3099 180.2004 190.9051 240990.2116 180.2004 190.9051 ENERGY: 478 410.2715 1122.9395 911.9564 62.8236 -77345.4863 6285.8034 0.0000 0.0000 16069.5759 -52482.1160 334.2874 204.9673 216.1409 240990.2116 204.9673 216.1409 ENERGY: 479 404.4191 1131.3347 916.0800 65.8122 -77345.8066 6296.1960 0.0000 0.0000 16050.5210 -52481.4436 333.8910 238.5383 249.7774 240990.2116 238.5383 249.7774 TIMING: 480 CPU: 37.7722, 0.0613798/step Wall: 37.7722, 0.0613798/step, 0.000340999 hours remaining, 20928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 401.5761 1141.8975 918.6974 69.2819 -77336.9595 6303.3306 0.0000 0.0000 16022.4556 -52479.7205 333.3071 277.0331 287.0487 240990.2116 277.0331 287.0487 ENERGY: 481 394.8122 1143.8640 919.1205 72.7487 -77322.0166 6304.5132 0.0000 0.0000 16007.9375 -52479.0205 333.0051 316.4280 324.4355 240990.2116 316.4280 324.4355 ENERGY: 482 383.2328 1135.2122 917.1164 75.6080 -77305.1630 6298.3862 0.0000 0.0000 16015.3093 -52480.2981 333.1585 350.7860 357.6380 240990.2116 350.7860 357.6380 ENERGY: 483 374.9882 1128.6334 913.5590 77.2491 -77290.6983 6287.4340 0.0000 0.0000 16026.9881 -52481.8466 333.4014 375.7813 383.7800 240990.2116 375.7813 383.7800 ENERGY: 484 376.2143 1138.4713 910.1155 77.2343 -77282.3819 6276.1899 0.0000 0.0000 16022.8313 -52481.3253 333.3150 392.5868 403.6013 240990.2116 392.5868 403.6013 ENERGY: 485 382.3074 1161.6438 908.1542 75.5042 -77282.7395 6266.4166 0.0000 0.0000 16009.4452 -52479.2681 333.0365 404.3564 417.5730 240990.2116 404.3564 417.5730 ENERGY: 486 384.7593 1178.3689 907.9817 72.5225 -77291.7530 6256.7036 0.0000 0.0000 16012.8863 -52478.5308 333.1081 410.9080 423.6351 240990.2116 410.9080 423.6351 ENERGY: 487 383.6155 1175.3267 909.1032 69.2425 -77305.9991 6246.0824 0.0000 0.0000 16042.5234 -52480.1053 333.7246 407.1551 418.3535 240990.2116 407.1551 418.3535 ENERGY: 488 386.6188 1159.9749 910.9364 66.6389 -77319.7541 6235.8908 0.0000 0.0000 16077.9152 -52481.7791 334.4608 389.2772 399.4614 240990.2116 389.2772 399.4614 ENERGY: 489 395.8478 1147.8485 913.1393 64.9848 -77327.4787 6227.5641 0.0000 0.0000 16096.3982 -52481.6960 334.8453 358.5525 368.5273 240990.2116 358.5525 368.5273 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC