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 64 forseti1 jphillip Info: Running on 64 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 11424 kB of memory in use. Info: Entering startup phase 1 with 11424 kB of memory in use. Info: Entering startup phase 2 with 14656 kB of memory in use. Info: Entering startup phase 3 with 14656 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 19488 kB of memory in use. Info: PME using 64 (max of 64 and 64) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 19488 kB of memory in use. Info: Entering startup phase 6 with 19488 kB of memory in use. Info: Entering startup phase 7 with 19488 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 19488 kB of memory in use. Info: Finished startup with 19488 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: 3.37397, 0.132468/step Wall: 3.37396, 0.132468/step, 0.0176625 hours remaining, 19488 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 -77422.0564 6436.8122 0.0000 0.0000 16069.6360 -52483.0701 334.2886 -562.7318 -558.1929 240990.2116 -562.7318 -558.1929 TIMING: 40 CPU: 5.54796, 0.1087/step Wall: 5.54796, 0.1087/step, 0.0138894 hours remaining, 19488 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 -501.7307 -490.4917 240990.2116 -501.7307 -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 -77524.8831 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 15980.3872 -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 6679.0753 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 13.059473 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19997 max=5.31614 avg=4.43024 Info: Refinement at overLoad=1.02 Info: min = 4.40473 processor 21 Info: max = 5.21112 processor 63 Info: total = 283.535 average = 4.43024 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.2 Info: min = 4.40473 processor 21 Info: max = 5.21112 processor 63 Info: total = 283.535 average = 4.43024 Info: Testing curOverload 9=1.11 [min,max]=0, 18 Info: Refinement at overLoad=1.11 Info: min = 4.4092 processor 5 Info: max = 4.80063 processor 63 Info: total = 283.535 average = 4.43024 Info: Testing curOverload 4=1.06 [min,max]=0, 9 Info: Refinement at overLoad=1.06 Info: min = 4.4092 processor 5 Info: max = 4.62722 processor 21 Info: total = 283.535 average = 4.43024 Info: Testing curOverload 2=1.04 [min,max]=0, 4 Info: Refinement at overLoad=1.04 Info: min = 4.4092 processor 5 Info: max = 4.60151 processor 32 Info: total = 283.535 average = 4.43024 Info: Testing curOverload 1=1.03 [min,max]=0, 2 Info: Refinement at overLoad=1.03 Info: min = 4.4092 processor 5 Info: max = 4.54184 processor 21 Info: total = 283.535 average = 4.43024 Alg7 finish time: 0.124986. Info: Initial time: 64 CPUs 0.118177 s/step 0.683894 days/ns 19936 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 -52476.4936 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: 7.97025, 0.121114/step Wall: 7.97024, 0.121114/step, 0.0148028 hours remaining, 19936 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 -77779.1477 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 16227.5859 -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 -77598.6803 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 154.2105 240990.2116 148.9934 154.2105 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: 9.97209, 0.100092/step Wall: 9.97208, 0.100092/step, 0.0116774 hours remaining, 19936 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 16151.6831 -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 16.4133 240990.2116 8.3569 16.4133 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6909 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 16207.6554 -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 6393.8372 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 -77607.1880 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 18.429809 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 8=1.1 dCurOverload=1.09289 max=4.26195 avg=3.89971 Info: Refinement at overLoad=1.02 Info: min = 3.70843 processor 39 Info: max = 3.97452 processor 21 Info: total = 249.581 average = 3.89971 TIMING: 100 CPU: 12.054, 0.104094/step Wall: 12.054, 0.104094/step, 0.011566 hours remaining, 19936 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 1162.7635 907.4942 67.6798 -77605.9101 6464.3259 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4225 -110.4664 240990.2116 -118.4225 -110.4664 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0016 6460.5856 0.0000 0.0000 16121.4899 -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 16044.3943 -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 6359.3772 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 6309.9844 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 16094.2136 -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 -42.1855 -36.6226 240990.2116 -42.1855 -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 -77.0481 -65.4044 240990.2116 -77.0481 -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: 14.0799, 0.101298/step Wall: 14.0799, 0.101298/step, 0.0106925 hours remaining, 19936 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 6233.1636 0.0000 0.0000 16143.4564 -52478.9773 335.8243 -172.2817 -160.5636 240990.2116 -172.2817 -160.5636 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9897 6230.7961 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 -77289.3613 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 -77260.0834 6248.4003 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 16064.0604 -52480.7859 334.1726 -34.6473 -28.9589 240990.2116 -34.6473 -28.9589 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8352 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 -77282.6265 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 -77289.1947 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 -77288.2703 6252.0165 0.0000 0.0000 16032.7906 -52478.6823 333.5221 70.4172 79.6181 240990.2116 70.4172 79.6181 ENERGY: 131 373.8563 1149.9006 911.3046 70.6238 -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 -77267.3056 6236.9246 0.0000 0.0000 16060.2269 -52481.0515 334.0929 41.2553 51.7221 240990.2116 41.2553 51.7221 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6056 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 -77245.0462 6223.0386 0.0000 0.0000 16035.9461 -52479.2112 333.5878 -60.6318 -46.1280 240990.2116 -60.6318 -46.1280 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2797 6217.3869 0.0000 0.0000 16025.1763 -52478.6289 333.3637 -112.9664 -100.1676 240990.2116 -112.9664 -100.1676 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4602 6213.6074 0.0000 0.0000 16029.7691 -52478.8843 333.4593 -155.7201 -147.1269 240990.2116 -155.7201 -147.1269 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0381 6211.6384 0.0000 0.0000 16045.9885 -52479.8331 333.7967 -187.4502 -182.3988 240990.2116 -187.4502 -182.3988 ENERGY: 138 379.8109 1121.4810 907.9229 64.0641 -77224.3398 6210.0655 0.0000 0.0000 16060.1614 -52480.8340 334.0915 -206.4380 -201.6954 240990.2116 -206.4380 -201.6954 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5192 6207.5951 0.0000 0.0000 16058.3228 -52480.9931 334.0533 -209.5476 -202.1995 240990.2116 -209.5476 -202.1995 TIMING: 140 CPU: 16.0585, 0.0989293/step Wall: 16.0585, 0.0989292/step, 0.00989292 hours remaining, 19936 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 -77206.3574 6204.3606 0.0000 0.0000 16038.9673 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 -195.0888 -185.2423 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9069 6201.0667 0.0000 0.0000 16017.8986 -52478.4450 333.2123 -166.8226 -156.9572 240990.2116 -166.8226 -156.9572 ENERGY: 142 370.3914 1151.1328 907.9695 71.9309 -77193.5509 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 903.7119 69.2987 -77188.3514 6194.2696 0.0000 0.0000 16038.6222 -52479.7075 333.6434 -96.9322 -88.7553 240990.2116 -96.9322 -88.7553 ENERGY: 144 380.8140 1097.1222 900.1394 65.9257 -77179.5082 6191.6727 0.0000 0.0000 16061.7559 -52482.0782 334.1247 -59.7182 -47.8795 240990.2116 -59.7182 -47.8795 ENERGY: 145 378.4061 1095.6875 898.4336 63.1949 -77162.6900 6190.8490 0.0000 0.0000 16053.3038 -52482.8151 333.9489 -17.3706 -0.9148 240990.2116 -17.3706 -0.9148 ENERGY: 146 376.8638 1121.6075 898.7195 61.9498 -77134.7554 6191.3618 0.0000 0.0000 16003.1739 -52481.0791 332.9060 29.2380 47.0326 240990.2116 29.2380 47.0326 ENERGY: 147 382.8582 1145.7270 900.3333 62.3050 -77095.8263 6191.1482 0.0000 0.0000 15934.7867 -52478.6679 331.4834 73.3094 88.3066 240990.2116 73.3094 88.3066 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4287 6187.8896 0.0000 0.0000 15881.8571 -52477.7984 330.3823 107.7103 117.8053 240990.2116 107.7103 117.8053 ENERGY: 149 398.3394 1122.8259 904.1516 65.2070 -77006.9826 6180.9465 0.0000 0.0000 15856.5002 -52479.0120 329.8549 125.7314 132.9575 240990.2116 125.7314 132.9575 Info: Benchmark time: 64 CPUs 0.100226 s/step 0.580011 days/ns 19936 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 -76974.5715 6172.4097 0.0000 0.0000 15842.9948 -52480.3478 329.5739 124.2926 131.7520 240990.2116 124.2926 131.7520 ENERGY: 151 389.6069 1130.0802 904.6694 66.7008 -76959.8454 6165.4049 0.0000 0.0000 15823.5869 -52479.7963 329.1702 102.1329 111.0894 240990.2116 102.1329 111.0894 ENERGY: 152 387.3080 1162.1924 903.2429 66.6913 -76964.1805 6161.0461 0.0000 0.0000 15805.8658 -52477.8339 328.8015 60.9467 69.7883 240990.2116 60.9467 69.7883 ENERGY: 153 386.5977 1176.6567 901.6016 66.1807 -76982.4487 6158.3048 0.0000 0.0000 15816.0217 -52477.0856 329.0128 5.9508 13.0198 240990.2116 5.9508 13.0198 ENERGY: 154 382.3049 1156.7564 900.9305 65.1308 -77004.0321 6155.8981 0.0000 0.0000 15863.9719 -52479.0395 330.0103 -53.7141 -47.2840 240990.2116 -53.7141 -47.2840 ENERGY: 155 375.1716 1118.3407 901.9644 63.7772 -77017.4330 6153.2679 0.0000 0.0000 15922.6399 -52482.2713 331.2307 -107.0191 -98.1015 240990.2116 -107.0191 -98.1015 ENERGY: 156 372.4201 1094.0922 904.6232 62.6321 -77015.5645 6150.0221 0.0000 0.0000 15948.0785 -52483.6964 331.7599 -143.4886 -130.3487 240990.2116 -143.4886 -130.3487 ENERGY: 157 378.1529 1102.4214 908.1665 62.1256 -76998.6221 6145.2083 0.0000 0.0000 15920.4912 -52482.0561 331.1860 -156.6305 -140.7757 240990.2116 -156.6305 -140.7757 ENERGY: 158 386.7474 1131.8989 911.6473 62.3172 -76972.2561 6138.4961 0.0000 0.0000 15862.0535 -52479.0957 329.9704 -143.1649 -128.7014 240990.2116 -143.1649 -128.7014 ENERGY: 159 388.8474 1156.0480 914.4443 63.0021 -76943.9917 6130.7674 0.0000 0.0000 15813.3599 -52477.5224 328.9574 -106.0435 -95.8097 240990.2116 -106.0435 -95.8097 TIMING: 160 CPU: 18.0738, 0.100765/step Wall: 18.0738, 0.100765/step, 0.00951671 hours remaining, 19936 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 -76920.6104 6122.9056 0.0000 0.0000 15796.7967 -52478.0750 328.6129 -55.5193 -49.4844 240990.2116 -55.5193 -49.4844 ENERGY: 161 374.0470 1149.5150 918.3703 65.1003 -76906.5954 6114.9964 0.0000 0.0000 15804.9643 -52479.6021 328.7828 -6.2345 -1.6076 240990.2116 -6.2345 -1.6076 ENERGY: 162 370.0997 1141.3069 920.4356 66.3067 -76903.0079 6108.2244 0.0000 0.0000 15816.0688 -52480.5658 329.0138 32.6523 39.1181 240990.2116 32.6523 39.1181 ENERGY: 163 368.8307 1147.4113 922.8554 67.4091 -76906.6753 6104.1868 0.0000 0.0000 15815.6515 -52480.3306 329.0051 60.2283 70.1814 240990.2116 60.2283 70.1814 ENERGY: 164 364.7323 1165.6750 925.1246 68.0713 -76910.7850 6101.9411 0.0000 0.0000 15805.5852 -52479.6554 328.7957 77.9548 90.5643 240990.2116 77.9548 90.5643 ENERGY: 165 358.0178 1182.6301 926.5002 67.9665 -76907.8996 6098.9174 0.0000 0.0000 15794.3754 -52479.4922 328.5625 84.5151 98.3788 240990.2116 84.5151 98.3788 ENERGY: 166 355.9637 1186.8155 926.5640 67.0366 -76894.1147 6093.6778 0.0000 0.0000 15784.2557 -52479.8014 328.3520 78.4779 92.7415 240990.2116 78.4779 92.7415 ENERGY: 167 363.4021 1179.2821 925.2652 65.4622 -76871.5839 6086.8846 0.0000 0.0000 15771.5763 -52479.7114 328.0882 62.0198 76.3379 240990.2116 62.0198 76.3379 ENERGY: 168 375.2132 1171.1375 922.6967 63.4666 -76847.5567 6079.1649 0.0000 0.0000 15756.8041 -52479.0737 327.7809 39.0835 52.7332 240990.2116 39.0835 52.7332 ENERGY: 169 381.5812 1171.8293 919.2172 61.4260 -76830.6322 6071.1131 0.0000 0.0000 15746.9713 -52478.4942 327.5764 12.0746 23.4977 240990.2116 12.0746 23.4977 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 379.1516 1179.4046 915.6923 60.1188 -76826.4483 6063.9858 0.0000 0.0000 15749.9370 -52478.1581 327.6381 -20.2805 -12.7281 240990.2116 -20.2805 -12.7281 ENERGY: 171 373.3626 1182.1859 913.1686 60.4385 -76835.8778 6057.9952 0.0000 0.0000 15770.5195 -52478.2075 328.0662 -63.5938 -59.8871 240990.2116 -63.5938 -59.8871 ENERGY: 172 370.1281 1170.9935 912.2311 62.6458 -76855.3010 6051.8829 0.0000 0.0000 15808.7031 -52478.7165 328.8606 -119.7797 -118.0607 240990.2116 -119.7797 -118.0607 ENERGY: 173 369.2006 1149.3893 912.7473 66.0093 -76879.1614 6045.2343 0.0000 0.0000 15856.6935 -52479.8872 329.8589 -181.9945 -178.5761 240990.2116 -181.9945 -178.5761 ENERGY: 174 367.4402 1132.3120 914.0312 69.1655 -76902.1020 6039.6920 0.0000 0.0000 15898.5067 -52480.9543 330.7287 -234.6579 -226.6340 240990.2116 -234.6579 -226.6340 ENERGY: 175 365.3735 1132.3478 915.2553 70.7597 -76920.9220 6036.1221 0.0000 0.0000 15920.2389 -52480.8248 331.1808 -265.2193 -252.7493 240990.2116 -265.2193 -252.7493 ENERGY: 176 366.4961 1144.5555 915.8550 70.0120 -76935.1815 6033.8501 0.0000 0.0000 15925.0362 -52479.3765 331.2806 -269.0426 -255.2598 240990.2116 -269.0426 -255.2598 ENERGY: 177 370.7600 1149.1159 915.7604 67.1824 -76946.5333 6032.2460 0.0000 0.0000 15933.3391 -52478.1296 331.4533 -246.5505 -235.0883 240990.2116 -246.5505 -235.0883 ENERGY: 178 373.0415 1134.8173 915.4389 63.6697 -76957.4083 6030.5567 0.0000 0.0000 15961.0677 -52478.8165 332.0301 -204.0364 -195.3046 240990.2116 -204.0364 -195.3046 ENERGY: 179 369.7472 1116.3364 915.4238 61.3444 -76970.0475 6027.7941 0.0000 0.0000 15998.6285 -52480.7732 332.8115 -151.3066 -143.4828 240990.2116 -151.3066 -143.4828 TIMING: 180 CPU: 20.0403, 0.098326/step Wall: 20.0403, 0.098326/step, 0.00874009 hours remaining, 19936 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 -76986.1865 6023.5512 0.0000 0.0000 16020.2053 -52481.6177 333.2603 -99.4876 -90.8878 240990.2116 -99.4876 -90.8878 ENERGY: 181 361.0527 1152.1588 915.5983 63.6881 -77006.3461 6018.8925 0.0000 0.0000 16014.5969 -52480.3588 333.1437 -55.4472 -46.5790 240990.2116 -55.4472 -46.5790 ENERGY: 182 361.6685 1192.4470 914.6905 66.9463 -77029.0006 6016.0864 0.0000 0.0000 15998.5977 -52478.5642 332.8108 -19.4172 -11.6586 240990.2116 -19.4172 -11.6586 ENERGY: 183 361.3455 1215.0503 912.9857 69.7030 -77050.5559 6016.8688 0.0000 0.0000 15996.1674 -52478.4352 332.7603 11.6766 18.4464 240990.2116 11.6766 18.4464 ENERGY: 184 357.9244 1213.8907 911.5371 71.0391 -77066.3237 6021.9830 0.0000 0.0000 16009.9740 -52479.9754 333.0475 41.0442 48.7454 240990.2116 41.0442 48.7454 ENERGY: 185 354.9524 1202.1096 911.9250 70.8395 -77073.0999 6031.7314 0.0000 0.0000 16020.3400 -52481.2020 333.2631 70.4311 81.2779 240990.2116 70.4311 81.2779 ENERGY: 186 356.0980 1193.5238 914.9729 69.5392 -77071.4941 6045.6833 0.0000 0.0000 16010.9819 -52480.6950 333.0685 101.0231 114.9908 240990.2116 101.0231 114.9908 ENERGY: 187 358.9043 1188.7024 920.1218 67.8151 -77066.0007 6062.4358 0.0000 0.0000 15988.8659 -52479.1553 332.6084 133.2228 147.9336 240990.2116 133.2228 147.9336 ENERGY: 188 358.0004 1179.9501 925.8148 66.3853 -77062.6003 6079.1598 0.0000 0.0000 15974.7045 -52478.5854 332.3138 162.5817 175.6055 240990.2116 162.5817 175.6055 ENERGY: 189 353.8468 1167.2168 930.0914 65.7368 -77065.0176 6092.1856 0.0000 0.0000 15976.1919 -52479.7483 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: 190 353.6212 1161.7450 931.1086 65.8598 -77072.2800 6099.8283 0.0000 0.0000 15979.3085 -52480.8086 332.4096 172.4743 181.7916 240990.2116 172.4743 181.7916 ENERGY: 191 361.4166 1169.2998 927.7942 66.3022 -77079.1754 6102.7422 0.0000 0.0000 15971.5769 -52480.0435 332.2487 144.6615 153.5492 240990.2116 144.6615 153.5492 ENERGY: 192 371.1870 1177.4995 920.6039 66.5640 -77079.7386 6102.2727 0.0000 0.0000 15962.9737 -52478.6380 332.0698 103.5164 111.6079 240990.2116 103.5164 111.6079 ENERGY: 193 373.5378 1169.7110 911.7113 66.5020 -77071.6824 6100.2195 0.0000 0.0000 15971.0930 -52478.9078 332.2387 58.1542 65.5274 240990.2116 58.1542 65.5274 ENERGY: 194 368.2436 1148.3410 904.1577 66.3840 -77058.2668 6098.5943 0.0000 0.0000 15991.7038 -52480.8425 332.6674 13.3005 21.6100 240990.2116 13.3005 21.6100 ENERGY: 195 365.0143 1134.9833 900.3674 66.5103 -77046.9951 6099.2581 0.0000 0.0000 15998.9645 -52481.8971 332.8185 -28.5097 -17.7572 240990.2116 -28.5097 -17.7572 ENERGY: 196 370.4652 1144.2017 901.0113 66.8101 -77046.0330 6103.8106 0.0000 0.0000 15979.4949 -52480.2393 332.4135 -60.6773 -48.0764 240990.2116 -60.6773 -48.0764 ENERGY: 197 379.4611 1163.4586 904.9244 66.8513 -77060.5346 6112.8110 0.0000 0.0000 15955.4054 -52477.6227 331.9123 -73.5687 -61.5422 240990.2116 -73.5687 -61.5422 ENERGY: 198 383.6359 1166.1434 909.8713 66.1996 -77089.9971 6124.9966 0.0000 0.0000 15961.9836 -52477.1667 332.0492 -63.1168 -53.8709 240990.2116 -63.1168 -53.8709 ENERGY: 199 384.4051 1142.3634 913.5888 64.8131 -77128.7298 6137.6900 0.0000 0.0000 16006.4450 -52479.4243 332.9741 -38.1294 -31.6656 240990.2116 -38.1294 -31.6656 TIMING: 200 CPU: 22.0703, 0.101499/step Wall: 22.0703, 0.101499/step, 0.00845823 hours remaining, 19936 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 1111.1031 914.6516 63.2268 -77168.7026 6148.2473 0.0000 0.0000 16059.3930 -52481.8815 334.0755 -14.6268 -8.9111 240990.2116 -14.6268 -8.9111 ENERGY: 201 400.9377 1101.3188 912.9916 62.3041 -77202.4110 6155.2724 0.0000 0.0000 16087.3799 -52482.2067 334.6577 -2.2883 5.0438 240990.2116 -2.2883 5.0438 ENERGY: 202 403.2702 1123.9634 909.8637 62.6888 -77224.3407 6158.4254 0.0000 0.0000 16085.3475 -52480.7817 334.6155 1.8040 11.7829 240990.2116 1.8040 11.7829 ENERGY: 203 386.6002 1163.6891 907.1385 64.4396 -77231.8265 6157.5539 0.0000 0.0000 16072.7127 -52479.6925 334.3526 5.7452 16.9809 240990.2116 5.7452 16.9809 ENERGY: 204 359.5317 1195.7301 906.3949 67.0150 -77225.6738 6152.3656 0.0000 0.0000 16064.5847 -52480.0520 334.1835 9.8485 20.7861 240990.2116 9.8485 20.7861 ENERGY: 205 343.0066 1207.9904 908.2055 69.4964 -77209.6406 6143.1579 0.0000 0.0000 16057.0267 -52480.7573 334.0263 9.6292 19.9197 240990.2116 9.6292 19.9197 ENERGY: 206 347.1008 1206.0259 911.7568 71.0242 -77189.2810 6132.0130 0.0000 0.0000 16040.9920 -52480.3682 333.6927 7.1329 17.5736 240990.2116 7.1329 17.5736 ENERGY: 207 360.6412 1200.5083 915.2520 71.2842 -77169.6865 6121.6662 0.0000 0.0000 16021.0924 -52479.2422 333.2788 14.4877 25.3857 240990.2116 14.4877 25.3857 ENERGY: 208 366.0273 1196.7461 916.9451 70.6640 -77153.6808 6113.2515 0.0000 0.0000 16011.0512 -52478.9956 333.0699 41.3484 52.5937 240990.2116 41.3484 52.5937 ENERGY: 209 359.3569 1195.8679 916.0517 69.9177 -77141.2744 6106.2758 0.0000 0.0000 16013.9618 -52479.8426 333.1304 84.8228 96.2617 240990.2116 84.8228 96.2617 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 351.2649 1197.7757 913.1178 69.6664 -77130.6336 6099.5612 0.0000 0.0000 16018.8002 -52480.4474 333.2311 130.6872 142.6745 240990.2116 130.6872 142.6745 ENERGY: 211 350.9441 1199.8596 909.5629 70.1596 -77119.6601 6091.7304 0.0000 0.0000 16017.4066 -52479.9969 333.2021 164.8530 177.4139 240990.2116 164.8530 177.4139 ENERGY: 212 356.3214 1197.6604 906.6456 71.2355 -77107.7632 6081.5595 0.0000 0.0000 16014.9963 -52479.3447 333.1520 179.5172 191.8288 240990.2116 179.5172 191.8288 ENERGY: 213 361.0868 1190.6836 904.7111 72.2670 -77096.8588 6069.0243 0.0000 0.0000 16019.6229 -52479.4630 333.2482 170.5054 181.6374 240990.2116 170.5054 181.6374 ENERGY: 214 364.5247 1185.5841 903.2880 72.3372 -77090.9716 6055.6251 0.0000 0.0000 16029.7699 -52479.8426 333.4593 133.9675 143.7684 240990.2116 133.9675 143.7684 ENERGY: 215 368.9878 1189.6599 901.7420 70.8691 -77094.6959 6043.4644 0.0000 0.0000 16040.6031 -52479.3696 333.6847 69.9577 78.2212 240990.2116 69.9577 78.2212 ENERGY: 216 371.7169 1200.0161 899.8310 68.1834 -77110.8919 6034.2641 0.0000 0.0000 16058.6193 -52478.2610 334.0594 -13.7384 -6.9871 240990.2116 -13.7384 -6.9871 ENERGY: 217 367.0692 1203.2233 897.7709 65.3887 -77138.3176 6028.5353 0.0000 0.0000 16098.0308 -52478.2995 334.8793 -102.7523 -97.3158 240990.2116 -102.7523 -97.3158 ENERGY: 218 357.3550 1189.9255 896.0397 63.7736 -77170.5300 6025.9392 0.0000 0.0000 16157.1830 -52480.3140 336.1098 -184.4060 -179.2277 240990.2116 -184.4060 -179.2277 ENERGY: 219 354.1567 1166.8918 895.1781 64.1849 -77197.4084 6026.1610 0.0000 0.0000 16208.1940 -52482.6420 337.1710 -251.1310 -244.0554 240990.2116 -251.1310 -244.0554 TIMING: 220 CPU: 24.0834, 0.100655/step Wall: 24.0834, 0.100655/step, 0.00782873 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 364.3953 1151.4291 895.5502 66.6403 -77209.6764 6029.6004 0.0000 0.0000 16219.0661 -52482.9951 337.3971 -295.6568 -284.8361 240990.2116 -295.6568 -284.8361 ENERGY: 221 379.5945 1153.9482 897.0371 70.2287 -77203.4316 6036.6485 0.0000 0.0000 16184.9609 -52481.0137 336.6877 -308.7816 -294.0646 240990.2116 -308.7816 -294.0646 ENERGY: 222 385.5476 1166.9603 899.0068 73.4809 -77182.4130 6046.0910 0.0000 0.0000 16132.5417 -52478.7846 335.5972 -286.4334 -270.0550 240990.2116 -286.4334 -270.0550 ENERGY: 223 380.9796 1173.7603 900.7118 75.2184 -77156.9908 6055.5802 0.0000 0.0000 16092.6008 -52478.1395 334.7663 -238.4594 -223.4799 240990.2116 -238.4594 -223.4799 ENERGY: 224 378.9530 1167.4384 901.6562 75.2261 -77140.5165 6063.0231 0.0000 0.0000 16075.6900 -52478.5297 334.4146 -186.1882 -174.6799 240990.2116 -186.1882 -174.6799 ENERGY: 225 388.2175 1155.8901 901.7247 74.1262 -77143.8618 6067.3807 0.0000 0.0000 16078.0561 -52478.4666 334.4638 -149.6491 -141.2116 240990.2116 -149.6491 -141.2116 ENERGY: 226 400.8997 1148.0954 901.2496 72.7007 -77170.3989 6069.5166 0.0000 0.0000 16099.7733 -52478.1636 334.9155 -133.9006 -127.8577 240990.2116 -133.9006 -127.8577 ENERGY: 227 404.3100 1143.6538 900.9612 71.4469 -77214.0613 6071.3745 0.0000 0.0000 16143.3839 -52478.9310 335.8228 -134.5987 -129.7777 240990.2116 -134.5987 -129.7777 ENERGY: 228 399.7168 1138.2489 901.5626 70.6161 -77262.6451 6073.7981 0.0000 0.0000 16197.9415 -52480.7611 336.9577 -148.9122 -144.0000 240990.2116 -148.9122 -144.0000 ENERGY: 229 400.4992 1132.2494 903.1849 70.3376 -77303.9408 6076.4646 0.0000 0.0000 16239.3114 -52481.8938 337.8183 -177.5010 -170.6683 240990.2116 -177.5010 -170.6683 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 411.6464 1128.8472 905.3574 70.6022 -77330.7946 6080.0483 0.0000 0.0000 16253.2463 -52481.0467 338.1082 -212.9896 -203.3344 240990.2116 -212.9896 -203.3344 ENERGY: 231 420.1823 1127.0990 907.4907 71.2412 -77343.0363 6086.3507 0.0000 0.0000 16251.2156 -52479.4568 338.0659 -238.9475 -226.9764 240990.2116 -238.9475 -226.9764 ENERGY: 232 411.8105 1123.6947 909.3803 72.0694 -77346.3689 6096.4220 0.0000 0.0000 16253.5266 -52479.4653 338.1140 -242.9727 -229.9033 240990.2116 -242.9727 -229.9033 ENERGY: 233 391.6491 1121.0634 911.3491 73.0066 -77349.0894 6110.4572 0.0000 0.0000 16260.7171 -52480.8468 338.2636 -226.1413 -213.2297 240990.2116 -226.1413 -213.2297 ENERGY: 234 379.5497 1125.7075 913.8358 73.8386 -77358.3066 6128.2518 0.0000 0.0000 16255.8246 -52481.2987 338.1618 -199.1022 -187.1668 240990.2116 -199.1022 -187.1668 ENERGY: 235 385.2698 1138.2133 916.7664 73.9768 -77377.2258 6149.5419 0.0000 0.0000 16233.5127 -52479.9449 337.6977 -168.3689 -158.2137 240990.2116 -168.3689 -158.2137 ENERGY: 236 396.9222 1151.0232 919.4487 72.8390 -77404.3878 6173.7758 0.0000 0.0000 16211.8850 -52478.4939 337.2477 -131.2807 -123.0344 240990.2116 -131.2807 -123.0344 ENERGY: 237 397.7067 1156.5477 921.0546 70.4807 -77434.9949 6199.9860 0.0000 0.0000 16210.4352 -52478.7840 337.2176 -83.1569 -75.7707 240990.2116 -83.1569 -75.7707 ENERGY: 238 387.5029 1152.7590 921.1038 67.6409 -77462.8771 6227.3301 0.0000 0.0000 16226.2467 -52480.2937 337.5465 -24.3482 -16.6246 240990.2116 -24.3482 -16.6246 ENERGY: 239 380.8452 1141.6776 919.6312 65.2364 -77482.3798 6254.7888 0.0000 0.0000 16238.7745 -52481.4261 337.8071 39.0431 48.1151 240990.2116 39.0431 48.1151 TIMING: 240 CPU: 26.0542, 0.0985384/step Wall: 26.0542, 0.0985383/step, 0.00711666 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 386.1126 1129.3815 917.1602 63.9320 -77489.6872 6280.6125 0.0000 0.0000 16230.9461 -52481.5424 337.6443 101.3185 112.9310 240990.2116 101.3185 112.9310 ENERGY: 241 395.5113 1125.3819 914.6451 63.9918 -77484.1501 6303.1649 0.0000 0.0000 16200.5877 -52480.8674 337.0127 162.6850 177.1560 240990.2116 162.6850 177.1560 ENERGY: 242 398.1042 1133.6869 913.1333 65.2537 -77469.4823 6321.3315 0.0000 0.0000 16158.1558 -52479.8169 336.1300 224.1731 239.8568 240990.2116 224.1731 239.8568 ENERGY: 243 394.8729 1147.3581 913.0189 67.1773 -77454.1827 6334.3095 0.0000 0.0000 16118.4236 -52479.0224 335.3035 279.2224 293.6294 240990.2116 279.2224 293.6294 ENERGY: 244 394.1434 1158.4267 913.7201 69.0099 -77449.2696 6342.8251 0.0000 0.0000 16092.4373 -52478.7072 334.7629 318.5471 330.4030 240990.2116 318.5471 330.4030 ENERGY: 245 396.6702 1168.3930 914.2733 70.1197 -77463.9996 6350.2947 0.0000 0.0000 16085.8086 -52478.4401 334.6250 341.8383 351.1774 240990.2116 341.8383 351.1774 ENERGY: 246 394.5064 1181.4185 914.0524 70.3415 -77501.6994 6360.2867 0.0000 0.0000 16102.7835 -52478.3103 334.9782 355.8636 362.8876 240990.2116 355.8636 362.8876 ENERGY: 247 385.1865 1192.3182 912.8967 70.0081 -77557.7251 6373.5229 0.0000 0.0000 16144.8267 -52478.9660 335.8528 364.3979 368.7632 240990.2116 364.3979 368.7632 ENERGY: 248 378.3226 1190.9210 910.8857 69.5845 -77620.8952 6387.9370 0.0000 0.0000 16202.8668 -52480.3776 337.0601 363.7124 365.7659 240990.2116 363.7124 365.7659 ENERGY: 249 382.7668 1175.0625 908.4559 69.2489 -77676.4652 6401.0629 0.0000 0.0000 16258.2599 -52481.6083 338.2125 350.9995 353.5925 240990.2116 350.9995 353.5925 Info: Benchmark time: 64 CPUs 0.0996337 s/step 0.576584 days/ns 19936 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 392.4084 1153.2635 906.6087 68.8107 -77710.0561 6412.6142 0.0000 0.0000 16294.0586 -52482.2920 338.9572 335.8168 342.3539 240990.2116 335.8168 342.3539 ENERGY: 251 392.8456 1137.8408 906.4050 67.9795 -77712.1946 6423.9691 0.0000 0.0000 16300.3742 -52482.7805 339.0885 332.8622 345.7997 240990.2116 332.8622 345.7997 ENERGY: 252 381.7605 1137.2153 908.1272 66.7342 -77682.7108 6435.2681 0.0000 0.0000 16270.7936 -52482.8119 338.4732 346.4586 365.0308 240990.2116 346.4586 365.0308 ENERGY: 253 373.9128 1149.0637 910.9759 65.4555 -77631.7832 6444.0901 0.0000 0.0000 16207.0208 -52481.2644 337.1466 364.0042 384.1873 240990.2116 364.0042 384.1873 ENERGY: 254 381.3254 1159.0199 913.4872 64.6366 -77576.4192 6447.3923 0.0000 0.0000 16132.2289 -52478.3288 335.5907 367.5155 384.5696 240990.2116 367.5155 384.5696 ENERGY: 255 395.2172 1152.9596 914.3719 64.4821 -77533.8948 6444.1941 0.0000 0.0000 16086.1947 -52476.4750 334.6331 348.5137 360.4150 240990.2116 348.5137 360.4150 ENERGY: 256 396.1368 1134.0167 913.2372 64.8210 -77515.0796 6435.9594 0.0000 0.0000 16093.2794 -52477.6291 334.7805 311.8289 319.7696 240990.2116 311.8289 319.7696 ENERGY: 257 380.2884 1122.0142 910.6424 65.2938 -77521.4711 6425.4291 0.0000 0.0000 16137.2256 -52480.5777 335.6946 265.6751 272.5729 240990.2116 265.6751 272.5729 ENERGY: 258 366.4598 1131.4719 907.6931 65.5311 -77546.0035 6414.7421 0.0000 0.0000 16178.0502 -52482.0553 336.5439 216.6471 223.8126 240990.2116 216.6471 223.8126 ENERGY: 259 373.3058 1153.9646 905.5707 65.2830 -77577.0719 6403.5725 0.0000 0.0000 16194.5570 -52480.8183 336.8873 170.0071 177.1086 240990.2116 170.0071 177.1086 TIMING: 260 CPU: 28.0583, 0.100209/step Wall: 28.0583, 0.100209/step, 0.0066806 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 396.4457 1166.8506 905.0164 64.5097 -77602.9728 6389.3043 0.0000 0.0000 16201.9550 -52478.8911 337.0412 134.6326 141.3079 240990.2116 134.6326 141.3079 ENERGY: 261 414.5931 1157.2695 905.9268 63.4173 -77615.5001 6369.8373 0.0000 0.0000 16225.5352 -52478.9208 337.5317 121.2896 128.6496 240990.2116 121.2896 128.6496 ENERGY: 262 415.2965 1134.4715 907.4543 62.5180 -77612.1638 6346.5413 0.0000 0.0000 16264.8592 -52481.0229 338.3497 135.4792 145.1963 240990.2116 135.4792 145.1963 ENERGY: 263 406.5935 1120.2285 908.6802 62.4610 -77595.9100 6323.0499 0.0000 0.0000 16292.1835 -52482.7133 338.9182 170.8760 183.6170 240990.2116 170.8760 183.6170 ENERGY: 264 402.1956 1129.0242 909.1109 63.5056 -77573.1107 6302.2034 0.0000 0.0000 16285.1440 -52481.9271 338.7717 212.8784 227.2979 240990.2116 212.8784 227.2979 ENERGY: 265 403.0054 1155.3112 908.6458 65.2798 -77550.8535 6284.9604 0.0000 0.0000 16254.1308 -52479.5201 338.1266 248.4256 261.7524 240990.2116 248.4256 261.7524 ENERGY: 266 399.3751 1179.5928 907.5324 67.1706 -77534.5849 6271.1298 0.0000 0.0000 16231.6328 -52478.1514 337.6586 269.9939 280.5440 240990.2116 269.9939 280.5440 ENERGY: 267 387.6902 1188.0674 906.2445 68.7369 -77526.9431 6260.6491 0.0000 0.0000 16236.5638 -52478.9912 337.7611 274.3387 282.5666 240990.2116 274.3387 282.5666 ENERGY: 268 375.8790 1183.2627 905.0470 69.7290 -77527.0021 6254.0750 0.0000 0.0000 16258.4985 -52480.5110 338.2174 262.3697 270.1537 240990.2116 262.3697 270.1537 ENERGY: 269 370.9485 1175.4304 903.6989 69.9792 -77530.4648 6252.2156 0.0000 0.0000 16277.2485 -52480.9437 338.6075 242.3671 250.9173 240990.2116 242.3671 250.9173 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 369.0711 1170.0438 901.7108 69.3816 -77531.1591 6255.0323 0.0000 0.0000 16285.1674 -52480.7521 338.7722 226.4806 235.9786 240990.2116 226.4806 235.9786 ENERGY: 271 363.9580 1166.8588 898.8990 67.9990 -77523.1827 6260.6835 0.0000 0.0000 16283.8003 -52480.9842 338.7438 221.8342 232.7331 240990.2116 221.8342 232.7331 ENERGY: 272 359.6807 1164.1834 895.6767 66.2521 -77504.1003 6265.8778 0.0000 0.0000 16271.1839 -52481.2458 338.4813 226.0841 237.8369 240990.2116 226.0841 237.8369 ENERGY: 273 366.2861 1159.0084 892.8996 64.9444 -77476.7540 6267.6870 0.0000 0.0000 16245.2982 -52480.6303 337.9428 229.3029 240.9100 240990.2116 229.3029 240.9100 ENERGY: 274 383.4293 1148.8265 891.5661 64.9567 -77448.2247 6265.5794 0.0000 0.0000 16214.3236 -52479.5432 337.2985 223.9424 234.6838 240990.2116 223.9424 234.6838 ENERGY: 275 396.7257 1137.1889 892.3773 66.7206 -77426.2434 6261.3469 0.0000 0.0000 16192.8464 -52479.0374 336.8517 210.4828 220.5831 240990.2116 210.4828 220.5831 ENERGY: 276 394.1932 1131.8290 895.2593 69.8567 -77415.8522 6257.5281 0.0000 0.0000 16187.6406 -52479.5452 336.7434 193.5651 203.5081 240990.2116 193.5651 203.5081 ENERGY: 277 381.4543 1135.2258 899.4089 73.3750 -77417.2743 6256.3301 0.0000 0.0000 16190.9415 -52480.5386 336.8121 176.2785 185.7568 240990.2116 176.2785 185.7568 ENERGY: 278 374.6610 1142.6284 903.8418 76.2363 -77425.7962 6259.1782 0.0000 0.0000 16188.2467 -52481.0038 336.7560 159.7787 168.9708 240990.2116 159.7787 168.9708 ENERGY: 279 380.0431 1147.8135 907.9311 77.7149 -77433.4835 6266.0921 0.0000 0.0000 16173.4801 -52480.4087 336.4488 150.5352 160.0596 240990.2116 150.5352 160.0596 TIMING: 280 CPU: 29.9993, 0.0970465/step Wall: 29.9993, 0.0970465/step, 0.00593062 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 387.9084 1145.7778 911.5349 77.4900 -77432.9337 6275.7874 0.0000 0.0000 16154.7947 -52479.6405 336.0601 160.1505 170.5156 240990.2116 160.1505 170.5156 ENERGY: 281 388.4044 1135.0090 914.6263 75.6581 -77421.5510 6286.2524 0.0000 0.0000 16141.7828 -52479.8181 335.7894 194.9722 206.1374 240990.2116 194.9722 206.1374 ENERGY: 282 385.0204 1121.7334 916.9251 72.6254 -77403.4449 6295.1621 0.0000 0.0000 16131.4853 -52480.4933 335.5752 247.5744 258.7186 240990.2116 247.5744 258.7186 ENERGY: 283 386.8732 1116.7682 918.0524 68.9361 -77386.8955 6300.7160 0.0000 0.0000 16115.3425 -52480.2071 335.2394 301.0697 311.3052 240990.2116 301.0697 311.3052 ENERGY: 284 393.0054 1124.0521 917.9778 65.1940 -77379.6444 6302.8283 0.0000 0.0000 16097.7776 -52478.8092 334.8740 342.1611 350.8013 240990.2116 342.1611 350.8013 ENERGY: 285 392.5183 1136.4135 917.1484 62.0411 -77385.3754 6302.6300 0.0000 0.0000 16096.4581 -52478.1660 334.8466 365.4002 372.4490 240990.2116 365.4002 372.4490 ENERGY: 286 380.6790 1146.6320 916.0405 60.0700 -77402.6338 6301.2194 0.0000 0.0000 16118.4782 -52479.5148 335.3047 367.8436 374.5447 240990.2116 367.8436 374.5447 ENERGY: 287 368.0524 1156.6763 914.8182 59.6042 -77425.3057 6298.8372 0.0000 0.0000 16146.0426 -52481.2747 335.8781 347.0990 354.6445 240990.2116 347.0990 354.6445 ENERGY: 288 368.6684 1170.4811 913.4719 60.4927 -77444.7920 6294.6749 0.0000 0.0000 16155.6251 -52481.3779 336.0774 303.8171 312.8718 240990.2116 303.8171 312.8718 ENERGY: 289 382.3215 1183.7318 912.0147 62.1614 -77452.8001 6287.5009 0.0000 0.0000 16144.9507 -52480.1191 335.8553 248.1056 258.1981 240990.2116 248.1056 258.1981 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 395.0417 1188.8356 910.5090 63.8884 -77445.0827 6277.2759 0.0000 0.0000 16130.0855 -52479.4466 335.5461 196.0963 207.0978 240990.2116 196.0963 207.0978 ENERGY: 291 396.9251 1186.0816 909.0545 65.1425 -77424.0123 6265.7852 0.0000 0.0000 16121.1157 -52479.9076 335.3595 161.2112 173.4658 240990.2116 161.2112 173.4658 ENERGY: 292 393.1234 1182.1708 907.7923 65.8515 -77397.9443 6254.6939 0.0000 0.0000 16114.1407 -52480.1718 335.2144 145.3856 158.3959 240990.2116 145.3856 158.3959 ENERGY: 293 394.7218 1179.9823 906.7957 66.3631 -77378.0032 6244.0028 0.0000 0.0000 16106.6469 -52479.4906 335.0585 138.6816 150.6894 240990.2116 138.6816 150.6894 ENERGY: 294 404.1651 1177.0377 905.8801 67.0989 -77373.5906 6233.0073 0.0000 0.0000 16107.6476 -52478.7537 335.0793 127.8017 137.4487 240990.2116 127.8017 137.4487 ENERGY: 295 414.6658 1173.0413 904.6230 68.2695 -77388.3507 6221.6822 0.0000 0.0000 16127.0750 -52478.9939 335.4835 103.4286 110.8784 240990.2116 103.4286 110.8784 ENERGY: 296 420.6522 1171.2063 902.8586 69.8440 -77417.8528 6210.5740 0.0000 0.0000 16162.7394 -52479.9784 336.2254 62.5400 68.9234 240990.2116 62.5400 68.9234 ENERGY: 297 422.3522 1173.5456 901.1200 71.6353 -77451.4516 6200.4114 0.0000 0.0000 16201.3445 -52481.0425 337.0285 7.9573 14.7814 240990.2116 7.9573 14.7814 ENERGY: 298 420.2992 1181.0156 900.3104 73.3760 -77476.7944 6192.5608 0.0000 0.0000 16227.4864 -52481.7460 337.5723 -49.9025 -41.1641 240990.2116 -49.9025 -41.1641 ENERGY: 299 412.0131 1194.7295 900.8841 74.7636 -77484.4041 6188.8335 0.0000 0.0000 16231.3567 -52481.8236 337.6528 -94.6884 -83.3291 240990.2116 -94.6884 -83.3291 TIMING: 300 CPU: 32.0062, 0.100346/step Wall: 32.0062, 0.100346/step, 0.00557476 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 397.8870 1211.5310 902.3618 75.4531 -77471.1271 6190.4890 0.0000 0.0000 16212.0193 -52481.3859 337.2505 -112.6501 -98.8623 240990.2116 -112.6501 -98.8623 ENERGY: 301 385.9458 1222.5968 903.6908 75.1169 -77440.9781 6197.8283 0.0000 0.0000 16174.9944 -52480.8050 336.4803 -98.7680 -84.0644 240990.2116 -98.7680 -84.0644 ENERGY: 302 384.8848 1221.1305 904.1584 73.6870 -77402.7031 6210.1089 0.0000 0.0000 16128.7622 -52479.9713 335.5186 -57.7760 -43.7090 240990.2116 -57.7760 -43.7090 ENERGY: 303 392.8211 1208.0167 903.9285 71.5555 -77366.3433 6224.9888 0.0000 0.0000 16086.1833 -52478.8494 334.6328 0.3858 12.7058 240990.2116 0.3858 12.7058 ENERGY: 304 397.9102 1189.7991 903.7734 69.4365 -77341.0588 6239.1927 0.0000 0.0000 16062.5398 -52478.4072 334.1410 63.2434 73.4442 240990.2116 63.2434 73.4442 ENERGY: 305 392.4024 1175.5328 904.3130 67.9702 -77333.4441 6250.5663 0.0000 0.0000 16063.5262 -52479.1331 334.1615 117.2860 125.9042 240990.2116 117.2860 125.9042 ENERGY: 306 382.4594 1172.5538 905.4432 67.4154 -77346.0290 6258.3050 0.0000 0.0000 16079.8944 -52479.9578 334.5020 149.2744 157.1298 240990.2116 149.2744 157.1298 ENERGY: 307 379.8076 1179.2631 906.5497 67.5839 -77375.9742 6261.6813 0.0000 0.0000 16101.3325 -52479.7561 334.9480 151.2531 158.6155 240990.2116 151.2531 158.6155 ENERGY: 308 385.8472 1183.9073 907.0853 67.9289 -77414.9023 6260.7130 0.0000 0.0000 16130.1909 -52479.2299 335.5483 127.3061 134.1914 240990.2116 127.3061 134.1914 ENERGY: 309 390.2415 1176.0683 906.8566 67.7773 -77451.0141 6257.1822 0.0000 0.0000 16173.1655 -52479.7227 336.4423 93.0483 100.3089 240990.2116 93.0483 100.3089 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 385.9726 1158.5752 905.9987 66.7765 -77474.3806 6252.8005 0.0000 0.0000 16222.8428 -52481.4143 337.4757 63.7868 72.5879 240990.2116 63.7868 72.5879 ENERGY: 311 379.3275 1144.4965 904.8127 65.2972 -77480.8949 6248.3285 0.0000 0.0000 16255.8031 -52482.8294 338.1614 46.3324 56.8208 240990.2116 46.3324 56.8208 ENERGY: 312 381.0054 1143.7207 903.7827 64.2784 -77472.5622 6244.9168 0.0000 0.0000 16252.3467 -52482.5115 338.0895 40.3307 52.3910 240990.2116 40.3307 52.3910 ENERGY: 313 391.6889 1153.2264 903.4165 64.4810 -77454.8672 6244.1650 0.0000 0.0000 16217.3336 -52480.5559 337.3611 46.9350 59.4269 240990.2116 46.9350 59.4269 ENERGY: 314 402.2305 1159.2104 903.8191 65.8982 -77434.8011 6246.7242 0.0000 0.0000 16178.2041 -52478.7146 336.5471 66.3640 78.1233 240990.2116 66.3640 78.1233 ENERGY: 315 406.5301 1149.5021 904.5425 67.9908 -77419.4777 6251.8977 0.0000 0.0000 16160.4282 -52478.5862 336.1773 92.9247 103.3204 240990.2116 92.9247 103.3204 ENERGY: 316 407.8044 1126.9539 904.8461 70.4031 -77414.3595 6258.3177 0.0000 0.0000 16166.1395 -52479.8948 336.2961 114.6581 124.1759 240990.2116 114.6581 124.1759 ENERGY: 317 410.4802 1109.6272 904.2180 73.2882 -77421.8208 6265.2516 0.0000 0.0000 16178.0897 -52480.8659 336.5447 121.9834 131.8062 240990.2116 121.9834 131.8062 ENERGY: 318 411.4315 1112.6458 902.7261 76.9748 -77440.4628 6273.2615 0.0000 0.0000 16182.8892 -52480.5338 336.6446 116.2151 126.7145 240990.2116 116.2151 126.7145 ENERGY: 319 404.7897 1131.7829 900.7381 81.4146 -77465.6534 6283.2619 0.0000 0.0000 16183.7784 -52479.8878 336.6631 106.0872 116.2800 240990.2116 106.0872 116.2800 TIMING: 320 CPU: 34.01, 0.100192/step Wall: 34.01, 0.100192/step, 0.0050096 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 393.8646 1149.7633 898.6862 85.8597 -77491.4561 6294.8405 0.0000 0.0000 16188.2715 -52480.1703 336.7565 96.7539 105.3997 240990.2116 96.7539 105.3997 ENERGY: 321 391.2971 1155.3761 897.2706 89.0189 -77512.3562 6305.7040 0.0000 0.0000 16192.7279 -52480.9616 336.8492 86.1582 93.2382 240990.2116 86.1582 93.2382 ENERGY: 322 403.8203 1151.2794 897.3304 89.7109 -77524.3925 6313.9004 0.0000 0.0000 16187.3241 -52481.0270 336.7368 73.4742 80.1721 240990.2116 73.4742 80.1721 ENERGY: 323 421.5190 1145.9356 899.2252 87.4916 -77525.7180 6319.6777 0.0000 0.0000 16171.5064 -52480.3625 336.4078 65.1587 73.0916 240990.2116 65.1587 73.0916 ENERGY: 324 428.1636 1144.7112 902.3285 82.6845 -77516.8793 6324.5129 0.0000 0.0000 16154.4752 -52480.0034 336.0535 69.4919 79.3153 240990.2116 69.4919 79.3153 ENERGY: 325 419.9403 1148.2657 905.1849 76.1241 -77500.6292 6328.5841 0.0000 0.0000 16142.4062 -52480.1240 335.8024 84.4435 95.6519 240990.2116 84.4435 95.6519 ENERGY: 326 407.3267 1153.1354 906.3815 69.1127 -77481.2424 6330.1675 0.0000 0.0000 16135.0919 -52480.0266 335.6503 96.4560 108.2616 240990.2116 96.4560 108.2616 ENERGY: 327 399.4956 1152.8652 905.5715 63.2478 -77463.1126 6328.0563 0.0000 0.0000 16134.2233 -52479.6529 335.6322 93.7711 105.4596 240990.2116 93.7711 105.4596 ENERGY: 328 394.9802 1143.6233 903.6459 59.7760 -77449.1839 6323.2686 0.0000 0.0000 16143.9952 -52479.8946 335.8355 74.9926 86.4528 240990.2116 74.9926 86.4528 ENERGY: 329 390.1750 1130.2412 901.7376 59.0117 -77439.9978 6317.7503 0.0000 0.0000 16160.0308 -52481.0512 336.1691 44.7610 56.2270 240990.2116 44.7610 56.2270 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 389.6648 1123.1557 900.2720 60.3805 -77434.1287 6312.5102 0.0000 0.0000 16166.0835 -52482.0621 336.2950 6.5081 17.9834 240990.2116 6.5081 17.9834 ENERGY: 331 400.8003 1128.2243 899.0094 62.8585 -77429.2210 6307.8709 0.0000 0.0000 16148.8596 -52481.5980 335.9367 -35.8698 -25.0764 240990.2116 -35.8698 -25.0764 ENERGY: 332 419.7562 1141.8345 897.4569 65.3053 -77422.6966 6303.3277 0.0000 0.0000 16115.1191 -52479.8970 335.2348 -75.0290 -65.6529 240990.2116 -75.0290 -65.6529 ENERGY: 333 431.0898 1155.4224 895.0760 66.6385 -77412.4163 6297.3611 0.0000 0.0000 16088.0970 -52478.7315 334.6726 -101.7114 -93.4176 240990.2116 -101.7114 -93.4176 ENERGY: 334 425.4655 1162.3294 891.4539 66.1691 -77397.8109 6289.2885 0.0000 0.0000 16083.8394 -52479.2651 334.5841 -108.3633 -100.5223 240990.2116 -108.3633 -100.5223 ENERGY: 335 412.6414 1161.8211 886.5655 64.1200 -77380.9090 6280.2947 0.0000 0.0000 16094.8065 -52480.6598 334.8122 -95.8047 -87.3817 240990.2116 -95.8047 -87.3817 ENERGY: 336 410.0253 1158.4692 880.8440 61.7471 -77365.2180 6271.3039 0.0000 0.0000 16101.7953 -52481.0330 334.9576 -71.4294 -61.7528 240990.2116 -71.4294 -61.7528 ENERGY: 337 420.8486 1156.7259 875.0766 60.6765 -77353.8311 6261.4148 0.0000 0.0000 16099.0446 -52480.0443 334.9004 -42.4255 -31.4046 240990.2116 -42.4255 -31.4046 ENERGY: 338 431.4267 1156.6121 870.2745 61.9332 -77348.1528 6249.1183 0.0000 0.0000 16099.6338 -52479.1543 334.9126 -11.0083 0.5304 240990.2116 -11.0083 0.5304 ENERGY: 339 430.3140 1156.4325 867.2341 65.4190 -77348.1190 6233.6767 0.0000 0.0000 16115.3068 -52479.7358 335.2387 19.5995 30.9190 240990.2116 19.5995 30.9190 TIMING: 340 CPU: 36.0193, 0.100464/step Wall: 36.0193, 0.100464/step, 0.00446505 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 422.2704 1158.8157 866.0620 70.1361 -77351.9340 6214.6366 0.0000 0.0000 16138.9246 -52481.0888 335.7300 41.1620 51.8754 240990.2116 41.1620 51.8754 ENERGY: 341 419.1417 1169.5593 866.0790 74.7364 -77355.8341 6191.5740 0.0000 0.0000 16153.2812 -52481.4625 336.0286 44.5654 54.9791 240990.2116 44.5654 54.9791 ENERGY: 342 422.4982 1187.9152 866.1594 77.7944 -77354.6514 6165.3783 0.0000 0.0000 16154.6472 -52480.2586 336.0571 30.2171 40.7213 240990.2116 30.2171 40.7213 ENERGY: 343 422.5406 1202.0888 865.3883 78.0935 -77344.1601 6137.5264 0.0000 0.0000 16159.4670 -52479.0554 336.1573 6.3650 16.3449 240990.2116 6.3650 16.3449 ENERGY: 344 413.7703 1200.4141 863.5662 75.5043 -77323.7453 6108.4415 0.0000 0.0000 16182.3356 -52479.7133 336.6330 -24.5336 -15.6467 240990.2116 -24.5336 -15.6467 ENERGY: 345 404.6732 1185.8657 861.3013 71.5260 -77297.3090 6079.3048 0.0000 0.0000 16213.1558 -52481.4820 337.2742 -68.0695 -59.8570 240990.2116 -68.0695 -59.8570 ENERGY: 346 407.1652 1174.1021 859.6108 68.3358 -77271.6245 6052.7832 0.0000 0.0000 16227.6181 -52482.0094 337.5750 -128.9125 -120.3387 240990.2116 -128.9125 -120.3387 ENERGY: 347 420.3015 1177.8178 859.2111 67.2360 -77252.9732 6030.2679 0.0000 0.0000 16217.3305 -52480.8083 337.3610 -204.3397 -194.5209 240990.2116 -204.3397 -194.5209 ENERGY: 348 431.0974 1195.5854 860.1623 68.0288 -77244.5832 6012.1589 0.0000 0.0000 16198.2023 -52479.3482 336.9631 -282.4491 -271.4472 240990.2116 -282.4491 -271.4472 ENERGY: 349 430.9848 1213.5150 862.0675 69.5347 -77246.4255 5999.5280 0.0000 0.0000 16191.9615 -52478.8340 336.8333 -347.6590 -337.2370 240990.2116 -347.6590 -337.2370 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 425.0440 1217.4598 864.3620 70.4834 -77255.9609 5992.3891 0.0000 0.0000 16206.6646 -52479.5580 337.1392 -393.6430 -384.8118 240990.2116 -393.6430 -384.8118 ENERGY: 351 422.4136 1206.3171 866.5094 70.0529 -77267.7113 5988.9333 0.0000 0.0000 16232.7835 -52480.7014 337.6825 -421.1018 -413.2111 240990.2116 -421.1018 -413.2111 ENERGY: 352 422.8341 1192.3258 867.9945 68.0701 -77274.2380 5987.7440 0.0000 0.0000 16253.8881 -52481.3815 338.1215 -429.2800 -420.0352 240990.2116 -429.2800 -420.0352 ENERGY: 353 418.6675 1186.9040 868.3413 65.1824 -77268.9544 5989.1425 0.0000 0.0000 16259.3205 -52481.3962 338.2345 -412.7616 -401.0181 240990.2116 -412.7616 -401.0181 ENERGY: 354 408.5870 1188.4752 867.6029 62.7097 -77249.4477 5993.5097 0.0000 0.0000 16247.4005 -52481.1627 337.9866 -371.9310 -358.4217 240990.2116 -371.9310 -358.4217 ENERGY: 355 401.8834 1186.3692 866.6765 61.8365 -77218.7184 6000.1029 0.0000 0.0000 16221.1566 -52480.6933 337.4406 -316.6714 -303.3290 240990.2116 -316.6714 -303.3290 ENERGY: 356 406.1028 1173.8723 866.6638 62.7858 -77183.8784 6007.2150 0.0000 0.0000 16187.4566 -52479.7821 336.7396 -260.5287 -248.7518 240990.2116 -260.5287 -248.7518 ENERGY: 357 415.8073 1154.8804 867.9720 64.8075 -77153.5442 6012.3746 0.0000 0.0000 16158.8356 -52478.8669 336.1442 -212.6504 -202.5680 240990.2116 -212.6504 -202.5680 ENERGY: 358 419.3904 1139.3082 870.0592 66.8211 -77135.5795 6013.3412 0.0000 0.0000 16148.0662 -52478.5933 335.9202 -175.8343 -166.9824 240990.2116 -175.8343 -166.9824 ENERGY: 359 414.4859 1132.6299 871.9461 67.9889 -77135.1292 6009.9021 0.0000 0.0000 16159.1491 -52479.0273 336.1507 -150.4540 -142.3618 240990.2116 -150.4540 -142.3618 TIMING: 360 CPU: 38.0083, 0.0994514/step Wall: 38.0083, 0.0994514/step, 0.00386755 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 409.9818 1130.9372 873.0596 67.9389 -77152.2200 6004.1413 0.0000 0.0000 16186.5441 -52479.6171 336.7206 -136.3043 -128.8500 240990.2116 -136.3043 -128.8500 ENERGY: 361 412.2870 1127.2236 873.6342 66.8555 -77180.8942 5998.7246 0.0000 0.0000 16222.1028 -52480.0665 337.4603 -132.2285 -124.9092 240990.2116 -132.2285 -124.9092 ENERGY: 362 415.7021 1120.4583 874.3414 65.3780 -77211.2895 5995.5900 0.0000 0.0000 16259.2021 -52480.6176 338.2321 -134.1300 -125.6793 240990.2116 -134.1300 -125.6793 ENERGY: 363 410.4590 1115.7195 875.7117 64.2132 -77234.2126 5996.4709 0.0000 0.0000 16290.2601 -52481.3780 338.8781 -135.7766 -125.3389 240990.2116 -135.7766 -125.3389 ENERGY: 364 397.0800 1115.5428 877.8832 63.7982 -77244.8658 6003.0679 0.0000 0.0000 16305.6555 -52481.8381 339.1984 -133.8480 -121.7726 240990.2116 -133.8480 -121.7726 ENERGY: 365 387.0119 1115.8809 880.7812 64.2087 -77244.0709 6015.5751 0.0000 0.0000 16298.9382 -52481.6749 339.0587 -130.9986 -118.3891 240990.2116 -130.9986 -118.3891 ENERGY: 366 388.5863 1113.6271 884.3856 65.1894 -77236.9615 6032.3062 0.0000 0.0000 16271.9338 -52480.9332 338.4969 -130.5697 -118.4250 240990.2116 -130.5697 -118.4250 ENERGY: 367 397.0801 1113.3906 888.5392 66.2953 -77231.0364 6050.6863 0.0000 0.0000 16235.2124 -52479.8325 337.7330 -131.8125 -120.1978 240990.2116 -131.8125 -120.1978 ENERGY: 368 401.4166 1121.2620 892.5481 67.1783 -77234.1565 6068.2287 0.0000 0.0000 16204.6313 -52478.8915 337.0969 -130.1388 -119.6830 240990.2116 -130.1388 -119.6830 ENERGY: 369 398.0212 1134.9458 895.2470 67.7604 -77252.1557 6084.0764 0.0000 0.0000 16193.3179 -52478.7870 336.8615 -122.3016 -114.0777 240990.2116 -122.3016 -114.0777 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 394.0394 1146.4529 895.6350 68.0875 -77286.3933 6099.7393 0.0000 0.0000 16202.9840 -52479.4552 337.0626 -107.0722 -101.4933 240990.2116 -107.0722 -101.4933 ENERGY: 371 396.6399 1151.4185 893.5678 68.1673 -77332.6658 6117.4029 0.0000 0.0000 16225.3980 -52480.0714 337.5289 -83.0761 -78.8952 240990.2116 -83.0761 -78.8952 ENERGY: 372 402.7885 1151.1045 890.0716 68.1164 -77382.5126 6137.8682 0.0000 0.0000 16252.1323 -52480.4311 338.0850 -46.7161 -41.9631 240990.2116 -46.7161 -41.9631 ENERGY: 373 402.6950 1150.0606 886.9541 68.2777 -77426.2611 6160.2251 0.0000 0.0000 16276.8576 -52481.1909 338.5993 4.4374 11.9199 240990.2116 4.4374 11.9199 ENERGY: 374 392.3494 1153.2062 885.8721 68.9032 -77455.4447 6183.5470 0.0000 0.0000 16289.4184 -52482.1484 338.8606 70.5306 81.9924 240990.2116 70.5306 81.9924 ENERGY: 375 379.1142 1161.7358 887.4615 69.7704 -77464.9328 6207.1201 0.0000 0.0000 16277.2393 -52482.4914 338.6073 146.9021 161.9400 240990.2116 146.9021 161.9400 ENERGY: 376 373.3399 1171.5214 890.8405 70.2460 -77453.8369 6229.6381 0.0000 0.0000 16236.6132 -52481.6378 337.7622 226.0714 242.8950 240990.2116 226.0714 242.8950 ENERGY: 377 376.5219 1176.8955 894.0539 69.7311 -77426.7647 6249.5980 0.0000 0.0000 16179.9058 -52480.0585 336.5825 301.7192 318.0087 240990.2116 301.7192 318.0087 ENERGY: 378 380.3809 1176.4461 895.3745 68.0876 -77393.9144 6265.9626 0.0000 0.0000 16128.7253 -52478.9375 335.5178 369.1756 383.1180 240990.2116 369.1756 383.1180 ENERGY: 379 377.4487 1174.7330 894.3333 65.7376 -77367.7529 6278.0884 0.0000 0.0000 16098.4899 -52478.9219 334.8888 422.5496 433.1526 240990.2116 422.5496 433.1526 TIMING: 380 CPU: 39.9372, 0.0964418/step Wall: 39.9372, 0.0964418/step, 0.00321473 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 370.0187 1178.2931 891.7310 63.4295 -77357.8916 6285.8384 0.0000 0.0000 16088.8485 -52479.7323 334.6883 452.7145 460.4035 240990.2116 452.7145 460.4035 ENERGY: 381 366.9267 1189.8114 888.9974 61.8723 -77367.0028 6290.1598 0.0000 0.0000 16089.0036 -52480.2314 334.6915 453.7133 459.9127 240990.2116 453.7133 459.9127 ENERGY: 382 372.6462 1204.6056 887.3983 61.4150 -77391.2976 6292.8731 0.0000 0.0000 16092.5181 -52479.8413 334.7646 428.8164 435.0790 240990.2116 428.8164 435.0790 ENERGY: 383 382.0777 1212.4402 887.2545 61.8799 -77423.5779 6295.4944 0.0000 0.0000 16105.1671 -52479.2640 335.0277 390.3127 397.6209 240990.2116 390.3127 397.6209 ENERGY: 384 387.1028 1205.4639 887.7162 62.6620 -77456.3699 6298.6451 0.0000 0.0000 16135.0155 -52479.7643 335.6487 352.0890 360.8881 240990.2116 352.0890 360.8881 ENERGY: 385 386.6276 1186.7145 887.5199 63.1055 -77483.2969 6302.9307 0.0000 0.0000 16174.9151 -52481.4836 336.4787 322.6134 333.2673 240990.2116 322.6134 333.2673 ENERGY: 386 387.4973 1169.2182 885.9146 62.9325 -77499.0291 6309.3915 0.0000 0.0000 16201.1932 -52482.8818 337.0253 303.8979 316.8229 240990.2116 303.8979 316.8229 ENERGY: 387 395.1025 1163.3814 882.9042 62.4016 -77499.3880 6318.1661 0.0000 0.0000 16194.8811 -52482.5511 336.8940 295.5476 310.0987 240990.2116 295.5476 310.0987 ENERGY: 388 405.7720 1166.1350 879.1080 62.0492 -77482.7060 6328.2073 0.0000 0.0000 16160.4857 -52480.9489 336.1785 297.1289 311.7622 240990.2116 297.1289 311.7622 ENERGY: 389 410.6407 1165.2626 875.6021 62.1894 -77451.1608 6337.4979 0.0000 0.0000 16120.2533 -52479.7146 335.3416 307.0082 320.1684 240990.2116 307.0082 320.1684 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 405.7293 1154.6724 873.6400 62.5901 -77411.7216 6343.9021 0.0000 0.0000 16091.3312 -52479.8565 334.7399 319.2128 330.4187 240990.2116 319.2128 330.4187 ENERGY: 391 395.6958 1142.7626 874.1436 62.6759 -77375.3656 6347.2319 0.0000 0.0000 16072.3623 -52480.4934 334.3453 325.9220 335.8817 240990.2116 325.9220 335.8817 ENERGY: 392 387.9877 1143.6948 877.0682 62.0569 -77354.2841 6349.0285 0.0000 0.0000 16054.1280 -52480.3200 333.9660 321.6832 330.8295 240990.2116 321.6832 330.8295 ENERGY: 393 385.7209 1160.9588 881.0279 60.8208 -77357.3039 6350.7642 0.0000 0.0000 16039.0091 -52479.0022 333.6515 305.8515 314.0717 240990.2116 305.8515 314.0717 ENERGY: 394 386.8281 1181.0602 883.8970 59.4402 -77385.9631 6351.9246 0.0000 0.0000 16044.8099 -52478.0030 333.7722 282.2181 288.3136 240990.2116 282.2181 288.3136 ENERGY: 395 388.0157 1187.4374 884.4029 58.5285 -77433.0562 6351.3129 0.0000 0.0000 16084.3245 -52479.0344 334.5942 255.5847 259.8451 240990.2116 255.5847 259.8451 ENERGY: 396 387.6967 1179.3356 883.2103 58.6069 -77484.5866 6350.0686 0.0000 0.0000 16144.2285 -52481.4398 335.8403 234.9157 239.9589 240990.2116 234.9157 239.9589 ENERGY: 397 385.9514 1171.6954 882.3071 59.9137 -77525.2312 6349.3673 0.0000 0.0000 16192.8217 -52483.1747 336.8512 229.4348 238.0324 240990.2116 229.4348 238.0324 ENERGY: 398 384.0464 1177.3037 883.4047 62.2215 -77544.2093 6347.2561 0.0000 0.0000 16206.7462 -52483.2306 337.1408 241.7730 254.2232 240990.2116 241.7730 254.2232 ENERGY: 399 384.8596 1193.9160 886.7725 64.8049 -77538.7673 6340.8660 0.0000 0.0000 16185.3847 -52482.1636 336.6965 267.3809 281.4367 240990.2116 267.3809 281.4367 TIMING: 400 CPU: 41.948, 0.100542/step Wall: 41.948, 0.100542/step, 0.00279283 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 392.0481 1209.3731 891.3171 66.7802 -77514.3706 6329.7426 0.0000 0.0000 16144.1520 -52480.9575 335.8387 297.7443 310.9869 240990.2116 297.7443 310.9869 ENERGY: 401 406.4829 1215.4031 895.4657 67.5770 -77481.6772 6315.4214 0.0000 0.0000 16101.2462 -52480.0810 334.9462 324.1150 335.1923 240990.2116 324.1150 335.1923 ENERGY: 402 423.1382 1213.7555 897.9484 67.1525 -77452.0995 6300.7531 0.0000 0.0000 16069.7873 -52479.5646 334.2918 339.6769 349.1725 240990.2116 339.6769 349.1725 ENERGY: 403 433.5360 1210.4070 898.0495 65.9463 -77433.1527 6289.0457 0.0000 0.0000 16056.7309 -52479.4373 334.0202 342.2690 351.0859 240990.2116 342.2690 351.0859 ENERGY: 404 433.2433 1208.6419 895.6979 64.6352 -77426.0143 6281.6144 0.0000 0.0000 16062.2517 -52479.9298 334.1350 329.5297 338.3521 240990.2116 329.5297 338.3521 ENERGY: 405 426.1072 1207.8010 891.8054 63.7364 -77425.9592 6277.2177 0.0000 0.0000 16078.5987 -52480.6927 334.4751 298.1724 307.5374 240990.2116 298.1724 307.5374 ENERGY: 406 419.3357 1204.7797 888.1846 63.3805 -77425.4557 6273.8566 0.0000 0.0000 16094.7158 -52481.2029 334.8103 248.5724 259.1596 240990.2116 248.5724 259.1596 ENERGY: 407 415.4492 1198.0604 886.4746 63.4608 -77418.4332 6270.8851 0.0000 0.0000 16102.7622 -52481.3409 334.9777 188.5684 200.8290 240990.2116 188.5684 200.8290 ENERGY: 408 411.1996 1190.0243 886.9939 63.9069 -77402.7790 6268.8560 0.0000 0.0000 16100.6777 -52481.1207 334.9344 130.0646 143.9308 240990.2116 130.0646 143.9308 ENERGY: 409 404.0021 1183.2627 888.7753 64.7434 -77380.7104 6267.5132 0.0000 0.0000 16091.6710 -52480.7428 334.7470 81.8373 95.9910 240990.2116 81.8373 95.9910 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 397.1040 1177.3061 890.5324 65.9050 -77357.8054 6265.2990 0.0000 0.0000 16081.1183 -52480.5405 334.5275 45.0903 57.7254 240990.2116 45.0903 57.7254 ENERGY: 411 396.8393 1171.6722 891.4644 67.0533 -77340.8878 6260.9535 0.0000 0.0000 16072.3343 -52480.5708 334.3447 17.0552 27.0903 240990.2116 17.0552 27.0903 ENERGY: 412 405.2215 1169.3429 891.5639 67.6629 -77335.0496 6254.8888 0.0000 0.0000 16065.8978 -52480.4719 334.2108 -2.9534 5.1281 240990.2116 -2.9534 5.1281 ENERGY: 413 416.9483 1173.7154 891.5867 67.4134 -77341.6551 6248.3109 0.0000 0.0000 16063.5551 -52480.1252 334.1621 -11.2978 -4.0072 240990.2116 -11.2978 -4.0072 ENERGY: 414 424.7251 1182.8639 892.5331 66.5483 -77358.1438 6241.6326 0.0000 0.0000 16069.8804 -52479.9603 334.2937 -5.0144 2.2873 240990.2116 -5.0144 2.2873 ENERGY: 415 426.8543 1190.4064 894.8410 65.7719 -77379.4794 6234.9324 0.0000 0.0000 16086.0763 -52480.5970 334.6306 13.8267 21.6413 240990.2116 13.8267 21.6413 ENERGY: 416 428.3543 1193.2601 898.0245 65.7137 -77399.6763 6229.3143 0.0000 0.0000 16103.4791 -52481.5304 334.9926 40.0416 48.9458 240990.2116 40.0416 48.9458 ENERGY: 417 434.2510 1194.7624 900.9808 66.4004 -77414.0408 6225.9241 0.0000 0.0000 16110.0707 -52481.6514 335.1298 68.2723 78.6774 240990.2116 68.2723 78.6774 ENERGY: 418 442.7469 1198.5346 902.6825 67.1783 -77420.8127 6224.5886 0.0000 0.0000 16104.1563 -52480.9254 335.0067 95.0898 107.0176 240990.2116 95.0898 107.0176 ENERGY: 419 446.5344 1204.7445 902.8809 67.1635 -77421.5853 6224.6653 0.0000 0.0000 16095.2736 -52480.3230 334.8219 119.9494 132.9054 240990.2116 119.9494 132.9054 TIMING: 420 CPU: 43.9545, 0.100324/step Wall: 43.9545, 0.100324/step, 0.00222943 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 440.8763 1213.3589 902.3049 65.8234 -77420.6635 6226.0320 0.0000 0.0000 16091.9028 -52480.3652 334.7518 142.1985 155.8363 240990.2116 142.1985 155.8363 ENERGY: 421 428.7400 1225.5043 902.2765 63.3086 -77423.2999 6228.7320 0.0000 0.0000 16094.1033 -52480.6353 334.7976 158.7077 172.2050 240990.2116 158.7077 172.2050 ENERGY: 422 417.4898 1238.8670 903.9840 60.4839 -77433.1327 6232.4849 0.0000 0.0000 16099.4279 -52480.3952 334.9084 164.4199 176.1449 240990.2116 164.4199 176.1449 ENERGY: 423 412.0854 1245.4092 907.5300 58.5877 -77450.9633 6235.4411 0.0000 0.0000 16112.1497 -52479.7602 335.1730 152.8429 161.1172 240990.2116 152.8429 161.1172 ENERGY: 424 412.2611 1239.3922 911.5709 58.5270 -77474.7653 6233.4892 0.0000 0.0000 16139.3595 -52480.1655 335.7390 116.9564 121.4324 240990.2116 116.9564 121.4324 ENERGY: 425 414.7361 1226.4406 914.1722 60.3623 -77499.9256 6227.2509 0.0000 0.0000 16175.8390 -52481.1245 336.4979 61.1984 64.3563 240990.2116 61.1984 64.3563 ENERGY: 426 416.0963 1216.6283 914.0476 63.4826 -77519.9672 6220.1986 0.0000 0.0000 16207.9565 -52481.5574 337.1660 -0.4835 3.9405 240990.2116 -0.4835 3.9405 ENERGY: 427 413.7524 1212.3756 911.2190 67.1379 -77528.7562 6214.4281 0.0000 0.0000 16228.5867 -52481.2566 337.5952 -55.6117 -48.1483 240990.2116 -55.6117 -48.1483 ENERGY: 428 406.9700 1207.3039 906.8896 70.7103 -77523.6133 6210.0610 0.0000 0.0000 16240.9768 -52480.7017 337.8529 -95.4281 -85.0100 240990.2116 -95.4281 -85.0100 ENERGY: 429 399.0098 1194.2300 902.8842 73.6225 -77507.0853 6204.4988 0.0000 0.0000 16252.2520 -52480.5880 338.0875 -119.1189 -106.7389 240990.2116 -119.1189 -106.7389 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 396.8217 1173.6209 900.9620 75.2360 -77486.3157 6194.7121 0.0000 0.0000 16263.9242 -52481.0388 338.3303 -130.5121 -117.2552 240990.2116 -130.5121 -117.2552 ENERGY: 431 405.5202 1155.4481 902.0233 75.0508 -77470.0782 6180.7667 0.0000 0.0000 16269.8762 -52481.3929 338.4541 -132.2428 -118.1391 240990.2116 -132.2428 -118.1391 ENERGY: 432 422.2024 1151.1885 905.4282 73.0447 -77464.2050 6165.5088 0.0000 0.0000 16265.9416 -52480.8909 338.3723 -121.5298 -107.3515 240990.2116 -121.5298 -107.3515 ENERGY: 433 437.3358 1162.2776 909.0613 69.6982 -77468.9626 6151.1071 0.0000 0.0000 16259.5790 -52479.9036 338.2399 -97.5808 -84.8988 240990.2116 -97.5808 -84.8988 ENERGY: 434 443.7340 1178.0229 910.5281 65.8321 -77480.1595 6137.9661 0.0000 0.0000 16264.4044 -52479.6719 338.3403 -66.2895 -57.0576 240990.2116 -66.2895 -57.0576 ENERGY: 435 442.6869 1186.7481 908.5923 62.6131 -77491.8855 6126.6690 0.0000 0.0000 16283.9073 -52480.6689 338.7460 -38.8782 -33.1124 240990.2116 -38.8782 -33.1124 ENERGY: 436 439.6769 1187.8259 903.7348 61.2745 -77498.2882 6119.3020 0.0000 0.0000 16304.4054 -52482.0688 339.1724 -23.2588 -18.8374 240990.2116 -23.2588 -18.8374 ENERGY: 437 435.9068 1190.8331 897.7291 62.3320 -77493.5733 6117.9652 0.0000 0.0000 16306.1005 -52482.7067 339.2077 -19.6983 -13.5046 240990.2116 -19.6983 -13.5046 ENERGY: 438 427.5483 1202.8459 892.6891 65.1352 -77472.5949 6122.4351 0.0000 0.0000 16279.7385 -52482.2028 338.6593 -22.8432 -12.5725 240990.2116 -22.8432 -12.5725 ENERGY: 439 413.6057 1217.7976 889.9764 68.3141 -77433.5085 6130.1123 0.0000 0.0000 16232.5922 -52481.1101 337.6785 -26.0931 -11.9129 240990.2116 -26.0931 -11.9129 TIMING: 440 CPU: 45.9624, 0.100398/step Wall: 45.9624, 0.100398/step, 0.0016733 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 400.9791 1221.9838 889.5465 70.6303 -77381.0330 6137.5590 0.0000 0.0000 16179.9176 -52480.4168 336.5827 -26.6398 -10.4929 240990.2116 -26.6398 -10.4929 ENERGY: 441 398.4026 1210.8649 890.4649 71.5438 -77326.2519 6142.6980 0.0000 0.0000 16132.0139 -52480.2639 335.5862 -23.9234 -7.3550 240990.2116 -23.9234 -7.3550 ENERGY: 442 405.8277 1195.2399 891.8274 71.2569 -77282.4967 6146.4581 0.0000 0.0000 16091.9693 -52479.9174 334.7532 -13.1091 3.2491 240990.2116 -13.1091 3.2491 ENERGY: 443 413.0724 1189.5835 893.0181 70.3519 -77260.2143 6150.7595 0.0000 0.0000 16064.2758 -52479.1531 334.1771 13.0350 28.9092 240990.2116 13.0350 28.9092 ENERGY: 444 410.3518 1198.2275 893.5917 69.3493 -77264.2328 6155.9776 0.0000 0.0000 16058.1188 -52478.6161 334.0490 56.6621 70.3767 240990.2116 56.6621 70.3767 ENERGY: 445 398.3966 1212.3220 893.2468 68.5071 -77293.5223 6162.1978 0.0000 0.0000 16080.0587 -52478.7934 334.5054 110.1123 119.7691 240990.2116 110.1123 119.7691 ENERGY: 446 386.9435 1217.6729 891.9073 67.8869 -77341.8158 6170.7616 0.0000 0.0000 16126.9305 -52479.7130 335.4805 161.3147 165.6925 240990.2116 161.3147 165.6925 ENERGY: 447 384.3626 1207.5149 889.7830 67.5273 -77398.5293 6183.1916 0.0000 0.0000 16185.0260 -52481.1240 336.6890 199.2859 199.9195 240990.2116 199.2859 199.9195 ENERGY: 448 389.9047 1189.5730 887.2971 67.5336 -77451.3310 6200.5765 0.0000 0.0000 16234.0323 -52482.4137 337.7085 221.8811 222.1809 240990.2116 221.8811 222.1809 ENERGY: 449 395.6616 1179.1840 884.9377 67.9116 -77489.9544 6223.5359 0.0000 0.0000 16255.9694 -52482.7541 338.1648 235.2493 239.4437 240990.2116 235.2493 239.4437 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 395.0218 1183.7734 883.1175 68.3819 -77509.3258 6250.3727 0.0000 0.0000 16246.8384 -52481.8201 337.9749 248.6023 258.1606 240990.2116 248.6023 258.1606 ENERGY: 451 388.6142 1194.1042 882.0396 68.6895 -77510.3461 6276.5009 0.0000 0.0000 16219.8419 -52480.5557 337.4133 265.0382 278.5988 240990.2116 265.0382 278.5988 ENERGY: 452 382.7941 1194.3926 881.7126 69.0926 -77497.5337 6297.3092 0.0000 0.0000 16191.8102 -52480.4225 336.8301 282.0010 297.1811 240990.2116 282.0010 297.1811 ENERGY: 453 383.7376 1181.9614 882.1566 70.1168 -77475.5096 6311.2639 0.0000 0.0000 16164.8560 -52481.4172 336.2694 295.8891 311.7640 240990.2116 295.8891 311.7640 ENERGY: 454 392.6980 1169.3037 883.6260 71.7755 -77447.2166 6320.2573 0.0000 0.0000 16127.8309 -52481.7252 335.4992 307.9964 324.2812 240990.2116 307.9964 324.2812 ENERGY: 455 404.9917 1165.7892 886.5468 73.3560 -77415.4144 6326.6795 0.0000 0.0000 16077.4327 -52480.6184 334.4508 321.1925 336.9750 240990.2116 321.1925 336.9750 ENERGY: 456 412.7025 1168.0561 891.0578 74.0285 -77384.7144 6331.5758 0.0000 0.0000 16027.9802 -52479.3133 333.4221 335.7692 349.1569 240990.2116 335.7692 349.1569 ENERGY: 457 410.1640 1169.5618 896.5228 73.4949 -77361.4858 6335.5568 0.0000 0.0000 15997.2032 -52478.9823 332.7818 348.2584 357.9617 240990.2116 348.2584 357.9617 ENERGY: 458 398.6946 1171.0041 901.6526 72.0722 -77351.5851 6338.9032 0.0000 0.0000 15989.6419 -52479.6164 332.6245 352.9045 359.3895 240990.2116 352.9045 359.3895 ENERGY: 459 385.6953 1177.9879 905.2032 70.3599 -77357.3236 6340.9559 0.0000 0.0000 15996.8537 -52480.2676 332.7746 346.4542 351.2289 240990.2116 346.4542 351.2289 TIMING: 460 CPU: 47.9782, 0.100789/step Wall: 47.9782, 0.100789/step, 0.00111988 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 378.4520 1190.8924 906.4549 68.9737 -77376.0296 6340.3877 0.0000 0.0000 16010.6481 -52480.2209 333.0615 332.1363 336.5828 240990.2116 332.1363 336.5828 ENERGY: 461 379.1252 1200.8319 905.3363 68.4513 -77401.3488 6335.7623 0.0000 0.0000 16031.9219 -52479.9199 333.5041 318.4994 323.5037 240990.2116 318.4994 323.5037 ENERGY: 462 385.6012 1197.7213 902.5420 69.0193 -77426.2016 6326.3637 0.0000 0.0000 16064.7066 -52480.2474 334.1861 314.9970 321.4057 240990.2116 314.9970 321.4057 ENERGY: 463 395.2950 1181.4228 899.1863 70.2962 -77444.9447 6312.6208 0.0000 0.0000 16104.9072 -52481.2164 335.0223 327.5506 336.3144 240990.2116 327.5506 336.3144 ENERGY: 464 406.2881 1163.0338 896.0423 71.4561 -77453.9751 6295.4209 0.0000 0.0000 16139.7551 -52481.9788 335.7473 355.2338 366.9017 240990.2116 355.2338 366.9017 ENERGY: 465 415.8056 1153.7846 893.4086 71.8382 -77451.3482 6275.2188 0.0000 0.0000 16159.4552 -52481.8373 336.1571 391.1339 404.3666 240990.2116 391.1339 404.3666 ENERGY: 466 420.7310 1153.5884 891.6552 71.3046 -77436.7065 6252.7787 0.0000 0.0000 16165.2484 -52481.4002 336.2776 423.5878 436.4536 240990.2116 423.5878 436.4536 ENERGY: 467 420.8401 1153.9217 891.2913 70.0872 -77411.1967 6231.2073 0.0000 0.0000 16162.4264 -52481.4228 336.2189 443.1502 454.3266 240990.2116 443.1502 454.3266 ENERGY: 468 419.2438 1150.8574 892.3280 68.5477 -77377.9606 6214.8743 0.0000 0.0000 16150.4796 -52481.6299 335.9704 444.4916 454.1236 240990.2116 444.4916 454.1236 ENERGY: 469 417.7164 1149.2414 893.9819 67.0580 -77341.9889 6206.3910 0.0000 0.0000 16126.3473 -52481.2528 335.4684 426.5725 435.9608 240990.2116 426.5725 435.9608 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 413.5013 1154.0035 895.1921 65.8443 -77309.0765 6205.5665 0.0000 0.0000 16094.6794 -52480.2894 334.8096 393.7030 403.5872 240990.2116 393.7030 403.5872 ENERGY: 471 403.7100 1162.4498 895.4291 64.8285 -77284.5435 6210.2493 0.0000 0.0000 16068.3002 -52479.5766 334.2608 352.4763 362.4588 240990.2116 352.4763 362.4588 ENERGY: 472 392.2849 1166.5814 895.0273 63.7011 -77272.0235 6217.5758 0.0000 0.0000 16057.1872 -52479.6658 334.0296 306.9098 316.3627 240990.2116 306.9098 316.3627 ENERGY: 473 388.9005 1161.5067 894.8614 62.2845 -77272.9676 6225.2655 0.0000 0.0000 16059.7972 -52480.3519 334.0839 258.3963 266.9675 240990.2116 258.3963 266.9675 ENERGY: 474 398.6695 1150.5192 895.8214 60.8508 -77286.4902 6233.1911 0.0000 0.0000 16066.6754 -52480.7627 334.2270 210.9165 219.1948 240990.2116 210.9165 219.1948 ENERGY: 475 414.5891 1140.0000 898.4153 59.9725 -77309.1013 6242.8057 0.0000 0.0000 16072.8681 -52480.4507 334.3558 174.4238 183.2572 240990.2116 174.4238 183.2572 ENERGY: 476 423.4751 1131.6370 902.4760 60.0829 -77334.6111 6254.2945 0.0000 0.0000 16082.2024 -52480.4432 334.5500 158.5132 168.0275 240990.2116 158.5132 168.0275 ENERGY: 477 419.8265 1125.0565 907.1894 61.2757 -77355.2065 6265.8949 0.0000 0.0000 16094.4895 -52481.4739 334.8056 164.4478 174.6995 240990.2116 164.4478 174.6995 ENERGY: 478 410.6574 1123.6462 911.6311 63.4197 -77364.4408 6275.9885 0.0000 0.0000 16096.6831 -52482.4149 334.8513 186.3492 197.5205 240990.2116 186.3492 197.5205 ENERGY: 479 405.0154 1130.5545 915.2149 66.2918 -77360.2677 6284.1473 0.0000 0.0000 16077.3988 -52481.6450 334.4501 218.0326 229.5460 240990.2116 218.0326 229.5460 TIMING: 480 CPU: 49.9423, 0.0982024/step Wall: 49.9423, 0.0982024/step, 0.000545569 hours remaining, 19936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 402.3466 1140.5950 917.4666 69.5721 -77345.6813 6289.2096 0.0000 0.0000 16046.7446 -52479.7469 333.8124 255.0017 265.4396 240990.2116 255.0017 265.4396 ENERGY: 481 395.5692 1142.9637 917.7700 72.7985 -77326.1053 6288.7309 0.0000 0.0000 16029.3379 -52478.9352 333.4503 292.7883 301.1355 240990.2116 292.7883 301.1355 ENERGY: 482 383.7639 1134.9297 915.8681 75.4029 -77306.7709 6281.5342 0.0000 0.0000 16035.0395 -52480.2326 333.5689 325.2980 332.2645 240990.2116 325.2980 332.2645 ENERGY: 483 375.3252 1128.6097 912.5180 76.8218 -77291.3724 6270.1652 0.0000 0.0000 16046.0480 -52481.8846 333.7979 348.4977 356.3721 240990.2116 348.4977 356.3721 ENERGY: 484 376.5726 1138.4255 909.2720 76.6607 -77282.0855 6259.1380 0.0000 0.0000 16040.5597 -52481.4570 333.6838 363.9855 374.8968 240990.2116 363.9855 374.8968 ENERGY: 485 382.6968 1161.7680 907.4641 74.8759 -77280.1444 6250.1433 0.0000 0.0000 16023.8184 -52479.3780 333.3355 375.6642 389.0617 240990.2116 375.6642 389.0617 ENERGY: 486 384.8389 1179.0624 907.4385 71.9099 -77285.6882 6241.6855 0.0000 0.0000 16022.2371 -52478.5159 333.3026 384.1091 397.0639 240990.2116 384.1091 397.0639 ENERG