256 250 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 32 balder jphillip Info: Running on 32 processors. Info: 8576 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 11456 kB of memory in use. Info: Entering startup phase 1 with 11456 kB of memory in use. Info: Entering startup phase 2 with 15232 kB of memory in use. Info: Entering startup phase 3 with 15232 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 18688 kB of memory in use. Info: PME using 32 (max of 32 and 32) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 18688 kB of memory in use. Info: Entering startup phase 6 with 18688 kB of memory in use. Info: Entering startup phase 7 with 18688 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 18688 kB of memory in use. Info: Finished startup with 18688 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 -2974.2646 -3006.5136 240990.2116 -2974.2646 -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 -3020.0908 -3049.0826 240990.2116 -3020.0908 -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 -3053.4437 240990.2116 -3050.2399 -3053.4437 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 -3027.1900 240990.2116 -3049.6108 -3027.1900 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 -2905.9082 -2889.7015 240990.2116 -2905.9082 -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 -74736.9988 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: 7.00266, 0.192605/step Wall: 7.00265, 0.192605/step, 0.0256806 hours remaining, 18688 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 -52475.2368 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 -75281.9907 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 -52480.4354 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 15425.3852 -52474.0198 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 15792.4197 -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 -52472.3116 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 -77128.5059 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 -677.1728 -664.0119 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1799 6331.2730 0.0000 0.0000 15932.6981 -52475.6104 331.4400 -658.3265 -646.8615 240990.2116 -658.3265 -646.8615 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4689 6383.9144 0.0000 0.0000 15977.0227 -52476.6957 332.3620 -617.7374 -611.9358 240990.2116 -617.7374 -611.9358 ENERGY: 39 375.9354 1102.2935 898.7986 55.5105 -77422.0565 6436.8122 0.0000 0.0000 16069.6360 -52483.0702 334.2886 -562.7331 -558.1929 240990.2116 -562.7331 -558.1929 TIMING: 40 CPU: 10.4054, 0.170136/step Wall: 10.4054, 0.170136/step, 0.0217396 hours remaining, 18688 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 -77473.2337 6491.1757 0.0000 0.0000 16126.1241 -52486.9236 335.4637 -501.7294 -490.4917 240990.2116 -501.7294 -490.4917 ENERGY: 41 398.4544 1030.5749 895.5181 56.8212 -77503.9932 6544.7175 0.0000 0.0000 16093.8336 -52484.0735 334.7920 -433.2797 -412.9881 240990.2116 -433.2797 -412.9881 ENERGY: 42 413.2104 1075.9623 897.9814 57.0519 -77524.8832 6592.7104 0.0000 0.0000 16009.9875 -52477.9792 333.0478 -351.8528 -328.6879 240990.2116 -351.8528 -328.6879 ENERGY: 43 411.5783 1114.3571 900.9300 57.0052 -77547.0334 6630.8748 0.0000 0.0000 15957.4318 -52474.8562 331.9545 -262.8338 -245.1892 240990.2116 -262.8338 -245.1892 ENERGY: 44 399.9345 1101.5173 902.7594 56.7101 -77575.8231 6657.5970 0.0000 0.0000 15980.3873 -52476.9177 332.4320 -183.5766 -174.4027 240990.2116 -183.5766 -174.4027 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8042 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 -130.0853 -124.9460 ENERGY: 46 381.2736 1027.8432 904.2930 56.8815 -77643.7499 6683.9855 0.0000 0.0000 16105.5340 -52483.9390 335.0354 -105.7645 -97.9783 240990.2116 -105.7645 -97.9783 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9529 6687.9083 0.0000 0.0000 16106.4408 -52482.8076 335.0542 -103.2875 -91.0153 240990.2116 -103.2875 -91.0153 ENERGY: 48 363.2635 1122.3079 909.0079 60.3501 -77689.6414 6686.4989 0.0000 0.0000 16068.9961 -52479.2170 334.2753 -113.9177 -100.5458 240990.2116 -113.9177 -100.5458 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5888 333.7575 -130.7802 -120.5479 240990.2116 -130.7802 -120.5479 Load balancing step 0 starting at 33.020903 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.2 max=10.8249 avg=9.02076 Info: Refinement at overLoad=1.02 Info: min = 8.96037 processor 13 Info: max = 9.19281 processor 3 Info: total = 288.664 average = 9.02076 Alg7 finish time: 0.111877. Info: Initial time: 32 CPUs 0.17964 s/step 1.03958 days/ns 20288 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 -77673.1211 6648.0827 0.0000 0.0000 16128.9440 -52481.3676 335.5224 -149.9146 -140.9580 240990.2116 -149.9146 -140.9580 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7671 6630.3837 0.0000 0.0000 16173.0558 -52483.7300 336.4400 -134.3702 -119.6393 240990.2116 -134.3702 -119.6393 ENERGY: 53 349.6319 1061.2560 911.7720 60.3753 -77646.9607 6613.8347 0.0000 0.0000 16167.9174 -52482.1734 336.3331 -101.1690 -82.4618 240990.2116 -101.1690 -82.4618 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9866 6597.1811 0.0000 0.0000 16134.3986 -52478.3921 335.6358 -59.4736 -42.4798 240990.2116 -59.4736 -42.4798 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5871 -52476.4935 335.4317 -18.4551 -7.1701 240990.2116 -18.4551 -7.1701 ENERGY: 56 382.5347 1094.9668 906.6678 55.6669 -77642.5681 6559.5739 0.0000 0.0000 16164.5283 -52478.6296 336.2626 13.7007 20.6230 240990.2116 13.7007 20.6230 ENERGY: 57 367.2736 1069.9175 906.9554 55.6944 -77649.3016 6541.4899 0.0000 0.0000 16225.8026 -52482.1682 337.5373 28.8216 35.6503 240990.2116 28.8216 35.6503 ENERGY: 58 354.7657 1071.8503 909.4644 56.7746 -77663.5798 6526.8082 0.0000 0.0000 16261.0648 -52482.8518 338.2708 19.2996 28.0737 240990.2116 19.2996 28.0737 ENERGY: 59 356.7072 1099.7777 912.9111 58.6999 -77685.1254 6515.3067 0.0000 0.0000 16261.6992 -52480.0236 338.2840 -16.4677 -7.7766 240990.2116 -16.4677 -7.7766 TIMING: 60 CPU: 14.1032, 0.184891/step Wall: 14.1032, 0.184891/step, 0.0225978 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 364.1859 1119.5003 915.1347 61.0468 -77710.5359 6506.3063 0.0000 0.0000 16267.0306 -52477.3314 338.3949 -69.0801 -63.5544 240990.2116 -69.0801 -63.5544 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3885 6500.1017 0.0000 0.0000 16312.4442 -52478.7024 339.3396 -125.0487 -122.9177 240990.2116 -125.0487 -122.9177 ENERGY: 62 355.1122 1068.2268 912.3480 65.1771 -77759.5975 6497.6923 0.0000 0.0000 16378.0518 -52482.9893 340.7044 -176.3999 -172.8599 240990.2116 -176.3999 -172.8599 ENERGY: 63 355.4019 1053.7793 909.7304 66.3369 -77775.6757 6499.4180 0.0000 0.0000 16405.9769 -52485.0323 341.2853 -216.4685 -206.6981 240990.2116 -216.4685 -206.6981 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1476 6503.8340 0.0000 0.0000 16368.5704 -52482.4172 340.5072 -235.3547 -218.7895 240990.2116 -235.3547 -218.7895 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7903 6508.1068 0.0000 0.0000 16300.6173 -52478.4452 339.0936 -221.3800 -202.7414 240990.2116 -221.3800 -202.7414 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5647 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 -77651.2855 6509.9609 0.0000 0.0000 16227.5860 -52482.6294 337.5744 -36.7735 -26.1544 240990.2116 -36.7735 -26.1544 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9245 -52481.2884 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 16088.3220 -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 16114.6421 -52477.4851 335.2249 151.2445 155.4818 240990.2116 151.2445 155.4818 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9367 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3643 240990.2116 161.2384 163.3643 ENERGY: 74 387.9675 1106.8168 915.7373 64.5202 -77713.3562 6510.7338 0.0000 0.0000 16245.7312 -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 16288.5204 -52482.2223 338.8420 124.3903 135.4509 240990.2116 124.3903 135.4509 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8563 6517.8709 0.0000 0.0000 16302.0407 -52482.0234 339.1232 94.8431 110.3229 240990.2116 94.8431 110.3229 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5515 6513.2750 0.0000 0.0000 16290.9446 -52481.3169 338.8924 61.4426 76.9981 240990.2116 61.4426 76.9981 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3955 6502.8016 0.0000 0.0000 16267.5886 -52480.0180 338.4065 24.1870 36.4395 240990.2116 24.1870 36.4395 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0986 6488.8558 0.0000 0.0000 16250.0518 -52479.2867 338.0417 -10.5291 -1.7790 240990.2116 -10.5291 -1.7790 TIMING: 80 CPU: 17.5295, 0.171313/step Wall: 17.5295, 0.171313/step, 0.0199866 hours remaining, 20288 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 -77686.7046 6473.9131 0.0000 0.0000 16246.4229 -52480.3175 337.9662 -33.0158 -25.0678 240990.2116 -33.0158 -25.0678 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1061 6459.4713 0.0000 0.0000 16240.5308 -52482.1520 337.8437 -40.5944 -30.5881 240990.2116 -40.5944 -30.5881 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6831 6446.1512 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4439 -27.2919 240990.2116 -39.4439 -27.2919 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7207 -23.5011 240990.2116 -35.7207 -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 -17.2084 240990.2116 -27.1224 -17.2084 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6832 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 -10.5026 -2.8185 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5544 6395.3271 0.0000 0.0000 16233.1965 -52481.3791 337.6911 8.3570 16.4133 240990.2116 8.3570 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: 89 384.1404 1190.2533 896.6126 61.5171 -77617.2856 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 6366.4126 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 22.6966 27.5769 240990.2116 22.6966 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 1158.3764 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 -77586.7190 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 -77607.1882 6434.1154 0.0000 0.0000 16223.5908 -52481.5090 337.4913 -15.3699 -8.0638 240990.2116 -15.3699 -8.0638 ENERGY: 98 400.6824 1086.3940 904.3276 68.3805 -77626.2541 6443.3702 0.0000 0.0000 16240.1558 -52482.9436 337.8358 -57.4696 -47.2069 240990.2116 -57.4696 -47.2069 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3333 6451.2853 0.0000 0.0000 16217.8072 -52481.4049 337.3709 -97.1732 -82.6806 240990.2116 -97.1732 -82.6806 Load balancing step 1 starting at 41.865986 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 3=1.05 dCurOverload=1.04679 max=7.6847 avg=7.34121 Info: Refinement at overLoad=1.02 Info: min = 6.78583 processor 31 Info: max = 7.48747 processor 0 Info: total = 234.919 average = 7.34121 TIMING: 100 CPU: 21.0312, 0.175087/step Wall: 21.0312, 0.175087/step, 0.0194542 hours remaining, 20288 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 -77639.6394 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 -77628.5271 6463.3494 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7441 -108.6590 240990.2116 -120.7441 -108.6590 ENERGY: 102 390.1598 1162.7635 907.4942 67.6798 -77605.9102 6464.3259 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4224 -110.4663 240990.2116 -118.4224 -110.4663 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0017 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 -77539.5201 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 -77501.9864 6441.9509 0.0000 0.0000 16073.4522 -52480.1555 334.3680 -116.8233 -102.4680 240990.2116 -116.8233 -102.4680 ENERGY: 106 403.6050 1146.8430 906.3585 55.4419 -77463.7275 6427.1483 0.0000 0.0000 16044.3945 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 -103.4937 -88.0084 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1689 6407.9754 0.0000 0.0000 16017.7259 -52479.1766 333.2088 -93.0228 -79.8239 240990.2116 -93.0228 -79.8239 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2874 6384.9924 0.0000 0.0000 16003.2966 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 -90.5147 -80.1987 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4679 6359.3773 0.0000 0.0000 16012.4254 -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 -77352.7916 6333.3760 0.0000 0.0000 16042.0034 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 -83.6153 -73.5985 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0389 6309.9845 0.0000 0.0000 16073.2137 -52480.6319 334.3630 -69.8289 -59.0422 240990.2116 -69.8289 -59.0422 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8191 6291.3228 0.0000 0.0000 16094.2137 -52479.7566 334.7999 -54.6196 -45.3230 240990.2116 -54.6196 -45.3230 ENERGY: 113 378.8595 1164.9400 907.2799 62.2919 -77387.2201 6277.9621 0.0000 0.0000 16117.5981 -52478.2885 335.2863 -42.1855 -36.6226 240990.2116 -42.1855 -36.6226 ENERGY: 114 386.5697 1146.7218 905.2278 62.8818 -77411.7067 6268.8409 0.0000 0.0000 16162.6889 -52478.7758 336.2243 -33.8519 -31.1138 240990.2116 -33.8519 -31.1138 ENERGY: 115 378.0286 1124.5348 901.1812 63.9297 -77433.1210 6261.6427 0.0000 0.0000 16222.3868 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 -33.4292 -29.7783 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0961 6254.6193 0.0000 0.0000 16260.9118 -52483.5367 338.2676 -47.0008 -39.5588 240990.2116 -47.0008 -39.5588 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6930 6247.9541 0.0000 0.0000 16249.7780 -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 16201.3833 -52479.5526 337.0293 -115.6404 -102.3016 240990.2116 -115.6404 -102.3016 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8844 6237.2764 0.0000 0.0000 16157.5724 -52477.7053 336.1179 -150.1808 -137.4704 240990.2116 -150.1808 -137.4704 TIMING: 120 CPU: 24.4449, 0.170684/step Wall: 24.4449, 0.170684/step, 0.0180167 hours remaining, 20288 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 1180.8451 888.6438 67.2329 -77387.9653 6233.1637 0.0000 0.0000 16143.4567 -52478.9773 335.8243 -172.2817 -160.5636 240990.2116 -172.2817 -160.5636 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9900 6230.7962 0.0000 0.0000 16142.2847 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 -182.8332 -170.3516 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3221 6231.0717 0.0000 0.0000 16122.2249 -52481.5812 335.3826 -183.9321 -169.7056 240990.2116 -183.9321 -169.7056 ENERGY: 123 382.2994 1144.2158 901.8284 67.0067 -77289.3619 6234.5612 0.0000 0.0000 16080.1774 -52479.2729 334.5079 -171.6147 -156.8210 240990.2116 -171.6147 -156.8210 ENERGY: 124 384.3770 1147.3991 904.2976 68.0359 -77268.8009 6240.9909 0.0000 0.0000 16046.3203 -52477.3801 333.8036 -138.3048 -126.1119 240990.2116 -138.3048 -126.1119 ENERGY: 125 377.2537 1136.2658 905.1206 69.6033 -77260.0841 6248.4003 0.0000 0.0000 16045.1305 -52478.3099 333.7788 -87.6862 -79.4322 240990.2116 -87.6862 -79.4322 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3802 6254.3156 0.0000 0.0000 16064.0609 -52480.7859 334.1726 -34.6474 -28.9590 240990.2116 -34.6474 -28.9590 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8356 6257.7626 0.0000 0.0000 16070.4105 -52481.6399 334.3047 6.8043 13.2257 240990.2116 6.8043 13.2257 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6268 6258.8161 0.0000 0.0000 16052.9960 -52480.0703 333.9425 35.6665 44.3463 240990.2116 35.6665 44.3463 ENERGY: 129 393.4511 1145.2910 907.6788 74.5162 -77289.1948 6257.0570 0.0000 0.0000 16032.8167 -52478.3841 333.5227 57.1926 66.8435 240990.2116 57.1926 66.8435 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 385.3231 1156.6450 909.8112 73.0014 -77288.2703 6252.0168 0.0000 0.0000 16032.7905 -52478.6823 333.5221 70.4175 79.6183 240990.2116 70.4175 79.6183 ENERGY: 131 373.8563 1149.9007 911.3046 70.6237 -77279.9621 6244.6807 0.0000 0.0000 16049.3126 -52480.2836 333.8658 67.3625 76.3265 240990.2116 67.3625 76.3265 ENERGY: 132 372.1116 1137.5783 911.4624 67.9504 -77267.3055 6236.9248 0.0000 0.0000 16060.2265 -52481.0515 334.0929 41.2556 51.7224 240990.2116 41.2556 51.7224 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6055 6229.6941 0.0000 0.0000 16053.0506 -52480.3763 333.9436 -5.3030 7.8546 240990.2116 -5.3030 7.8546 ENERGY: 134 382.8930 1153.0155 907.9341 63.0076 -77245.0460 6223.0389 0.0000 0.0000 16035.9457 -52479.2112 333.5878 -60.6315 -46.1277 240990.2116 -60.6315 -46.1277 ENERGY: 135 378.2728 1172.6784 905.6859 61.4504 -77239.2795 6217.3872 0.0000 0.0000 16025.1759 -52478.6289 333.3637 -112.9660 -100.1673 240990.2116 -112.9660 -100.1673 ENERGY: 136 372.4811 1175.0997 904.6113 61.0074 -77235.4600 6213.6076 0.0000 0.0000 16029.7687 -52478.8843 333.4593 -155.7197 -147.1265 240990.2116 -155.7197 -147.1265 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0379 6211.6386 0.0000 0.0000 16045.9881 -52479.8331 333.7967 -187.4499 -182.3985 240990.2116 -187.4499 -182.3985 ENERGY: 138 379.8108 1121.4810 907.9229 64.0641 -77224.3396 6210.0657 0.0000 0.0000 16060.1610 -52480.8340 334.0915 -206.4376 -201.6950 240990.2116 -206.4376 -201.6950 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5193 6207.5953 0.0000 0.0000 16058.3225 -52480.9932 334.0533 -209.5475 -202.1994 240990.2116 -209.5475 -202.1994 TIMING: 140 CPU: 27.8442, 0.169966/step Wall: 27.8442, 0.169966/step, 0.0169966 hours remaining, 20288 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 1125.4396 912.0817 70.6689 -77206.3575 6204.3607 0.0000 0.0000 16038.9672 -52479.9327 333.6506 -195.0886 -185.2421 240990.2116 -195.0886 -185.2421 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9071 6201.0668 0.0000 0.0000 16017.8987 -52478.4449 333.2123 -166.8223 -156.9569 240990.2116 -166.8223 -156.9569 ENERGY: 142 370.3913 1151.1328 907.9695 71.9309 -77193.5511 6197.7064 0.0000 0.0000 16016.3434 -52478.0767 333.1800 -132.2590 -124.1569 240990.2116 -132.2590 -124.1569 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3517 6194.2697 0.0000 0.0000 16038.6226 -52479.7075 333.6435 -96.9321 -88.7552 240990.2116 -96.9321 -88.7552 ENERGY: 144 380.8140 1097.1222 900.1394 65.9257 -77179.5085 6191.6728 0.0000 0.0000 16061.7563 -52482.0782 334.1247 -59.7183 -47.8796 240990.2116 -59.7183 -47.8796 ENERGY: 145 378.4061 1095.6875 898.4335 63.1949 -77162.6904 6190.8491 0.0000 0.0000 16053.3041 -52482.8152 333.9489 -17.3710 -0.9152 240990.2116 -17.3710 -0.9152 ENERGY: 146 376.8638 1121.6076 898.7195 61.9498 -77134.7555 6191.3618 0.0000 0.0000 16003.1740 -52481.0791 332.9060 29.2377 47.0323 240990.2116 29.2377 47.0323 ENERGY: 147 382.8582 1145.7271 900.3333 62.3050 -77095.8262 6191.1482 0.0000 0.0000 15934.7866 -52478.6679 331.4834 73.3090 88.3063 240990.2116 73.3090 88.3063 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4282 6187.8895 0.0000 0.0000 15881.8567 -52477.7983 330.3823 107.7103 117.8053 240990.2116 107.7103 117.8053 ENERGY: 149 398.3394 1122.8259 904.1517 65.2070 -77006.9818 6180.9464 0.0000 0.0000 15856.4995 -52479.0119 329.8548 125.7314 132.9575 240990.2116 125.7314 132.9575 Info: Benchmark time: 32 CPUs 0.170111 s/step 0.984437 days/ns 20288 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 905.0231 66.2387 -76974.5702 6172.4095 0.0000 0.0000 15842.9939 -52480.3475 329.5739 124.2931 131.7524 240990.2116 124.2931 131.7524 ENERGY: 151 389.6069 1130.0802 904.6695 66.7008 -76959.8442 6165.4046 0.0000 0.0000 15823.5859 -52479.7962 329.1702 102.1330 111.0894 240990.2116 102.1330 111.0894 ENERGY: 152 387.3080 1162.1924 903.2430 66.6913 -76964.1793 6161.0457 0.0000 0.0000 15805.8649 -52477.8339 328.8015 60.9465 69.7881 240990.2116 60.9465 69.7881 ENERGY: 153 386.5976 1176.6568 901.6017 66.1807 -76982.4474 6158.3043 0.0000 0.0000 15816.0209 -52477.0854 329.0128 5.9509 13.0199 240990.2116 5.9509 13.0199 ENERGY: 154 382.3049 1156.7565 900.9306 65.1309 -77004.0312 6155.8975 0.0000 0.0000 15863.9714 -52479.0395 330.0103 -53.7147 -47.2847 240990.2116 -53.7147 -47.2847 ENERGY: 155 375.1716 1118.3408 901.9645 63.7773 -77017.4322 6153.2672 0.0000 0.0000 15922.6397 -52482.2712 331.2307 -107.0197 -98.1021 240990.2116 -107.0197 -98.1021 ENERGY: 156 372.4201 1094.0922 904.6232 62.6322 -77015.5636 6150.0214 0.0000 0.0000 15948.0785 -52483.6961 331.7599 -143.4889 -130.3490 240990.2116 -143.4889 -130.3490 ENERGY: 157 378.1529 1102.4214 908.1665 62.1256 -76998.6214 6145.2076 0.0000 0.0000 15920.4913 -52482.0561 331.1860 -156.6314 -140.7766 240990.2116 -156.6314 -140.7766 ENERGY: 158 386.7474 1131.8989 911.6472 62.3172 -76972.2553 6138.4954 0.0000 0.0000 15862.0535 -52479.0956 329.9704 -143.1659 -128.7023 240990.2116 -143.1659 -128.7023 ENERGY: 159 388.8474 1156.0480 914.4442 63.0022 -76943.9906 6130.7668 0.0000 0.0000 15813.3597 -52477.5223 328.9574 -106.0445 -95.8106 240990.2116 -106.0445 -95.8106 TIMING: 160 CPU: 31.2227, 0.168927/step Wall: 31.2227, 0.168927/step, 0.0159542 hours remaining, 20288 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 916.5406 63.9694 -76920.6087 6122.9050 0.0000 0.0000 15796.7961 -52478.0748 328.6129 -55.5199 -49.4849 240990.2116 -55.5199 -49.4849 ENERGY: 161 374.0470 1149.5151 918.3701 65.1003 -76906.5935 6114.9958 0.0000 0.0000 15804.9632 -52479.6020 328.7828 -6.2352 -1.6082 240990.2116 -6.2352 -1.6082 ENERGY: 162 370.0997 1141.3069 920.4355 66.3067 -76903.0057 6108.2239 0.0000 0.0000 15816.0673 -52480.5656 329.0138 32.6519 39.1177 240990.2116 32.6519 39.1177 ENERGY: 163 368.8307 1147.4113 922.8552 67.4092 -76906.6729 6104.1864 0.0000 0.0000 15815.6497 -52480.3303 329.0051 60.2296 70.1815 240990.2116 60.2296 70.1815 ENERGY: 164 364.7324 1165.6751 925.1244 68.0713 -76910.7826 6101.9409 0.0000 0.0000 15805.5833 -52479.6552 328.7957 77.9537 90.5646 240990.2116 77.9537 90.5646 ENERGY: 165 358.0178 1182.6301 926.5001 67.9665 -76907.8975 6098.9174 0.0000 0.0000 15794.3735 -52479.4921 328.5625 84.5155 98.3792 240990.2116 84.5155 98.3792 ENERGY: 166 355.9637 1186.8156 926.5639 67.0366 -76894.1129 6093.6780 0.0000 0.0000 15784.2538 -52479.8013 328.3519 78.4785 92.7421 240990.2116 78.4785 92.7421 ENERGY: 167 363.4021 1179.2822 925.2651 65.4621 -76871.5822 6086.8849 0.0000 0.0000 15771.5744 -52479.7113 328.0882 62.0207 76.3389 240990.2116 62.0207 76.3389 ENERGY: 168 375.2132 1171.1376 922.6967 63.4666 -76847.5552 6079.1654 0.0000 0.0000 15756.8022 -52479.0736 327.7809 39.0847 52.7345 240990.2116 39.0847 52.7345 ENERGY: 169 381.5811 1171.8294 919.2171 61.4259 -76830.6306 6071.1137 0.0000 0.0000 15746.9692 -52478.4942 327.5763 12.0764 23.4995 240990.2116 12.0764 23.4995 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 379.1516 1179.4047 915.6922 60.1187 -76826.4465 6063.9865 0.0000 0.0000 15749.9348 -52478.1580 327.6380 -20.2780 -12.7256 240990.2116 -20.2780 -12.7256 ENERGY: 171 373.3626 1182.1861 913.1685 60.4384 -76835.8760 6057.9961 0.0000 0.0000 15770.5170 -52478.2073 328.0662 -63.5907 -59.8840 240990.2116 -63.5907 -59.8840 ENERGY: 172 370.1281 1170.9937 912.2309 62.6458 -76855.2993 6051.8839 0.0000 0.0000 15808.7006 -52478.7163 328.8605 -119.7763 -118.0573 240990.2116 -119.7763 -118.0573 ENERGY: 173 369.2005 1149.3895 912.7471 66.0093 -76879.1598 6045.2355 0.0000 0.0000 15856.6910 -52479.8869 329.8588 -181.9906 -178.5723 240990.2116 -181.9906 -178.5723 ENERGY: 174 367.4401 1132.3122 914.0310 69.1655 -76902.1007 6039.6934 0.0000 0.0000 15898.5042 -52480.9543 330.7286 -234.6542 -226.6303 240990.2116 -234.6542 -226.6303 ENERGY: 175 365.3735 1132.3479 915.2551 70.7597 -76920.9205 6036.1236 0.0000 0.0000 15920.2360 -52480.8247 331.1807 -265.2156 -252.7455 240990.2116 -265.2156 -252.7455 ENERGY: 176 366.4961 1144.5556 915.8548 70.0121 -76935.1793 6033.8517 0.0000 0.0000 15925.0325 -52479.3765 331.2805 -269.0390 -255.2561 240990.2116 -269.0390 -255.2561 ENERGY: 177 370.7600 1149.1159 915.7602 67.1825 -76946.5297 6032.2475 0.0000 0.0000 15933.3341 -52478.1294 331.4532 -246.5465 -235.0842 240990.2116 -246.5465 -235.0842 ENERGY: 178 373.0414 1134.8173 915.4389 63.6697 -76957.4031 6030.5582 0.0000 0.0000 15961.0613 -52478.8162 332.0300 -204.0312 -195.3003 240990.2116 -204.0312 -195.3003 ENERGY: 179 369.7471 1116.3364 915.4238 61.3444 -76970.0412 6027.7956 0.0000 0.0000 15998.6207 -52480.7732 332.8113 -151.3026 -143.4786 240990.2116 -151.3026 -143.4786 TIMING: 180 CPU: 34.615, 0.169615/step Wall: 34.615, 0.169615/step, 0.0150769 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 363.9161 1119.8276 915.6640 61.4045 -76986.1792 6023.5527 0.0000 0.0000 16020.1967 -52481.6177 333.2602 -99.4832 -90.8834 240990.2116 -99.4832 -90.8834 ENERGY: 181 361.0525 1152.1589 915.5984 63.6880 -77006.3388 6018.8940 0.0000 0.0000 16014.5883 -52480.3587 333.1435 -55.4427 -46.5746 240990.2116 -55.4427 -46.5746 ENERGY: 182 361.6684 1192.4471 914.6906 66.9462 -77028.9943 6016.0878 0.0000 0.0000 15998.5901 -52478.5641 332.8107 -19.4127 -11.6543 240990.2116 -19.4127 -11.6543 ENERGY: 183 361.3455 1215.0505 912.9858 69.7029 -77050.5516 6016.8703 0.0000 0.0000 15996.1618 -52478.4350 332.7602 11.6793 18.4502 240990.2116 11.6793 18.4502 ENERGY: 184 357.9243 1213.8908 911.5372 71.0391 -77066.3224 6021.9845 0.0000 0.0000 16009.9710 -52479.9753 333.0474 41.0483 48.7479 240990.2116 41.0483 48.7479 ENERGY: 185 354.9524 1202.1097 911.9250 70.8395 -77073.1014 6031.7329 0.0000 0.0000 16020.3399 -52481.2021 333.2631 70.4325 81.2790 240990.2116 70.4325 81.2790 ENERGY: 186 356.0980 1193.5239 914.9729 69.5392 -77071.4980 6045.6846 0.0000 0.0000 16010.9845 -52480.6949 333.0685 101.0238 114.9912 240990.2116 101.0238 114.9912 ENERGY: 187 358.9043 1188.7024 920.1216 67.8151 -77066.0067 6062.4369 0.0000 0.0000 15988.8709 -52479.1554 332.6085 133.2221 147.9327 240990.2116 133.2221 147.9327 ENERGY: 188 358.0004 1179.9501 925.8146 66.3853 -77062.6079 6079.1608 0.0000 0.0000 15974.7113 -52478.5855 332.3139 162.5816 175.6039 240990.2116 162.5816 175.6039 ENERGY: 189 353.8468 1167.2168 930.0911 65.7368 -77065.0263 6092.1864 0.0000 0.0000 15976.2001 -52479.7484 332.3449 178.6873 189.2242 240990.2116 178.6873 189.2242 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 353.6212 1161.7451 931.1081 65.8598 -77072.2892 6099.8290 0.0000 0.0000 15979.3176 -52480.8084 332.4098 172.4735 181.7907 240990.2116 172.4735 181.7907 ENERGY: 191 361.4167 1169.2998 927.7937 66.3021 -77079.1852 6102.7429 0.0000 0.0000 15971.5865 -52480.0435 332.2489 144.6587 153.5490 240990.2116 144.6587 153.5490 ENERGY: 192 371.1871 1177.4995 920.6032 66.5639 -77079.7485 6102.2734 0.0000 0.0000 15962.9836 -52478.6378 332.0700 103.5167 111.6082 240990.2116 103.5167 111.6082 ENERGY: 193 373.5378 1169.7110 911.7106 66.5020 -77071.6918 6100.2202 0.0000 0.0000 15971.1028 -52478.9075 332.2389 58.1563 65.5282 240990.2116 58.1563 65.5282 ENERGY: 194 368.2436 1148.3409 904.1569 66.3841 -77058.2754 6098.5952 0.0000 0.0000 15991.7124 -52480.8423 332.6676 13.3014 21.6111 240990.2116 13.3014 21.6111 ENERGY: 195 365.0142 1134.9833 900.3666 66.5104 -77047.0017 6099.2593 0.0000 0.0000 15998.9707 -52481.8971 332.8186 -28.5084 -17.7556 240990.2116 -28.5084 -17.7556 ENERGY: 196 370.4650 1144.2019 901.0105 66.8102 -77046.0363 6103.8122 0.0000 0.0000 15979.4969 -52480.2397 332.4135 -60.6754 -48.0740 240990.2116 -60.6754 -48.0740 ENERGY: 197 379.4609 1163.4588 904.9236 66.8515 -77060.5324 6112.8132 0.0000 0.0000 15955.4016 -52477.6228 331.9123 -73.5644 -61.5373 240990.2116 -73.5644 -61.5373 ENERGY: 198 383.6358 1166.1435 909.8706 66.1998 -77089.9882 6124.9993 0.0000 0.0000 15961.9727 -52477.1666 332.0489 -63.1097 -53.8631 240990.2116 -63.1097 -53.8631 ENERGY: 199 384.4050 1142.3634 913.5882 64.8133 -77128.7137 6137.6933 0.0000 0.0000 16006.4269 -52479.4236 332.9737 -38.1188 -31.6544 240990.2116 -38.1188 -31.6544 TIMING: 200 CPU: 38.0275, 0.170624/step Wall: 38.0275, 0.170624/step, 0.0142187 hours remaining, 20288 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 914.6510 63.2269 -77168.6820 6148.2510 0.0000 0.0000 16059.3696 -52481.8811 334.0750 -14.6161 -8.8987 240990.2116 -14.6161 -8.8987 ENERGY: 201 400.9377 1101.3187 912.9910 62.3042 -77202.3887 6155.2764 0.0000 0.0000 16087.3548 -52482.2059 334.6572 -2.2736 5.0575 240990.2116 -2.2736 5.0575 ENERGY: 202 403.2702 1123.9633 909.8631 62.6890 -77224.3214 6158.4294 0.0000 0.0000 16085.3253 -52480.7812 334.6150 1.8172 11.7953 240990.2116 1.8172 11.7953 ENERGY: 203 386.6002 1163.6889 907.1379 64.4398 -77231.8140 6157.5575 0.0000 0.0000 16072.6976 -52479.6921 334.3523 5.7558 16.9907 240990.2116 5.7558 16.9907 ENERGY: 204 359.5315 1195.7299 906.3943 67.0152 -77225.6714 6152.3686 0.0000 0.0000 16064.5797 -52480.0521 334.1834 9.8548 20.7914 240990.2116 9.8548 20.7914 ENERGY: 205 343.0064 1207.9903 908.2051 69.4966 -77209.6482 6143.1603 0.0000 0.0000 16057.0325 -52480.7570 334.0264 9.6322 19.9217 240990.2116 9.6322 19.9217 ENERGY: 206 347.1006 1206.0261 911.7566 71.0245 -77189.2977 6132.0148 0.0000 0.0000 16041.0068 -52480.3683 333.6931 7.1328 17.5714 240990.2116 7.1328 17.5714 ENERGY: 207 360.6410 1200.5084 915.2521 71.2845 -77169.7077 6121.6675 0.0000 0.0000 16021.1115 -52479.2427 333.2792 14.4830 25.3808 240990.2116 14.4830 25.3808 ENERGY: 208 366.0272 1196.7462 916.9454 70.6643 -77153.7001 6113.2523 0.0000 0.0000 16011.0685 -52478.9963 333.0703 41.3429 52.5887 240990.2116 41.3429 52.5887 ENERGY: 209 359.3571 1195.8681 916.0520 69.9179 -77141.2858 6106.2763 0.0000 0.0000 16013.9722 -52479.8422 333.1307 84.8206 96.2603 240990.2116 84.8206 96.2603 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 351.2653 1197.7761 913.1179 69.6665 -77130.6364 6099.5617 0.0000 0.0000 16018.8018 -52480.4471 333.2311 130.6883 142.6754 240990.2116 130.6883 142.6754 ENERGY: 211 350.9446 1199.8605 909.5626 70.1596 -77119.6561 6091.7310 0.0000 0.0000 16017.4007 -52479.9971 333.2020 164.8548 177.4162 240990.2116 164.8548 177.4162 ENERGY: 212 356.3217 1197.6617 906.6449 71.2353 -77107.7543 6081.5602 0.0000 0.0000 16014.9861 -52479.3442 333.1518 179.5213 191.8344 240990.2116 179.5213 191.8344 ENERGY: 213 361.0870 1190.6849 904.7102 72.2667 -77096.8484 6069.0249 0.0000 0.0000 16019.6116 -52479.4629 333.2480 170.5099 181.6432 240990.2116 170.5099 181.6432 ENERGY: 214 364.5249 1185.5852 903.2870 72.3370 -77090.9614 6055.6254 0.0000 0.0000 16029.7593 -52479.8426 333.4591 133.9743 143.7738 240990.2116 133.9743 143.7738 ENERGY: 215 368.9880 1189.6609 901.7412 70.8690 -77094.6866 6043.4644 0.0000 0.0000 16040.5935 -52479.3697 333.6845 69.9613 78.2256 240990.2116 69.9613 78.2256 ENERGY: 216 371.7173 1200.0174 899.8305 68.1833 -77110.8836 6034.2641 0.0000 0.0000 16058.6098 -52478.2612 334.0592 -13.7333 -6.9841 240990.2116 -13.7333 -6.9841 ENERGY: 217 367.0696 1203.2251 897.7707 65.3888 -77138.3095 6028.5357 0.0000 0.0000 16098.0200 -52478.2996 334.8791 -102.7507 -97.3123 240990.2116 -102.7507 -97.3123 ENERGY: 218 357.3556 1189.9277 896.0399 63.7738 -77170.5207 6025.9404 0.0000 0.0000 16157.1698 -52480.3135 336.1095 -184.4002 -179.2228 240990.2116 -184.4002 -179.2228 ENERGY: 219 354.1575 1166.8936 895.1785 64.1851 -77197.3976 6026.1631 0.0000 0.0000 16208.1778 -52482.6419 337.1706 -251.1277 -244.0501 240990.2116 -251.1277 -244.0501 TIMING: 220 CPU: 41.4352, 0.170381/step Wall: 41.4352, 0.170381/step, 0.0132519 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 364.3961 1151.4297 895.5507 66.6405 -77209.6626 6029.6031 0.0000 0.0000 16219.0475 -52482.9949 337.3967 -295.6499 -284.8292 240990.2116 -295.6499 -284.8292 ENERGY: 221 379.5954 1153.9473 897.0376 70.2289 -77203.4143 6036.6514 0.0000 0.0000 16184.9407 -52481.0129 336.6872 -308.7706 -294.0559 240990.2116 -308.7706 -294.0559 ENERGY: 222 385.5485 1166.9585 899.0073 73.4810 -77182.3941 6046.0937 0.0000 0.0000 16132.5211 -52478.7840 335.5968 -286.4274 -270.0472 240990.2116 -286.4274 -270.0472 ENERGY: 223 380.9804 1173.7583 900.7124 75.2184 -77156.9720 6055.5820 0.0000 0.0000 16092.5815 -52478.1389 334.7659 -238.4536 -223.4745 240990.2116 -238.4536 -223.4745 ENERGY: 224 378.9537 1167.4367 901.6568 75.2260 -77140.5008 6063.0235 0.0000 0.0000 16075.6746 -52478.5296 334.4142 -186.1871 -174.6802 240990.2116 -186.1871 -174.6802 ENERGY: 225 388.2179 1155.8885 901.7252 74.1260 -77143.8499 6067.3795 0.0000 0.0000 16078.0469 -52478.4660 334.4636 -149.6545 -141.2166 240990.2116 -149.6545 -141.2166 ENERGY: 226 400.9002 1148.0938 901.2498 72.7004 -77170.3926 6069.5135 0.0000 0.0000 16099.7717 -52478.1631 334.9155 -133.9119 -127.8705 240990.2116 -133.9119 -127.8705 ENERGY: 227 404.3107 1143.6521 900.9608 71.4468 -77214.0596 6071.3694 0.0000 0.0000 16143.3890 -52478.9308 335.8229 -134.6199 -129.7983 240990.2116 -134.6199 -129.7983 ENERGY: 228 399.7179 1138.2474 901.5614 70.6161 -77262.6455 6073.7910 0.0000 0.0000 16197.9500 -52480.7618 336.9579 -148.9399 -144.0280 240990.2116 -148.9399 -144.0280 ENERGY: 229 400.5004 1132.2483 903.1829 70.3379 -77303.9384 6076.4553 0.0000 0.0000 16239.3197 -52481.8939 337.8185 -177.5322 -170.7001 240990.2116 -177.5322 -170.7001 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 411.6476 1128.8461 905.3546 70.6028 -77330.7871 6080.0371 0.0000 0.0000 16253.2521 -52481.0467 338.1083 -213.0235 -203.3687 240990.2116 -213.0235 -203.3687 ENERGY: 231 420.1832 1127.0973 907.4876 71.2420 -77343.0227 6086.3377 0.0000 0.0000 16251.2183 -52479.4565 338.0660 -238.9819 -227.0102 240990.2116 -238.9819 -227.0102 ENERGY: 232 411.8111 1123.6921 909.3772 72.0705 -77346.3508 6096.4078 0.0000 0.0000 16253.5270 -52479.4650 338.1140 -243.0039 -229.9355 240990.2116 -243.0039 -229.9355 ENERGY: 233 391.6496 1121.0601 911.3464 73.0079 -77349.0699 6110.4425 0.0000 0.0000 16260.7160 -52480.8475 338.2636 -226.1732 -213.2603 240990.2116 -226.1732 -213.2603 ENERGY: 234 379.5502 1125.7041 913.8335 73.8398 -77358.2857 6128.2373 0.0000 0.0000 16255.8222 -52481.2986 338.1618 -199.1266 -187.1920 240990.2116 -199.1266 -187.1920 ENERGY: 235 385.2704 1138.2105 916.7645 73.9777 -77377.2051 6149.5287 0.0000 0.0000 16233.5085 -52479.9449 337.6976 -168.3903 -158.2339 240990.2116 -168.3903 -158.2339 ENERGY: 236 396.9230 1151.0215 919.4469 72.8396 -77404.3672 6173.7648 0.0000 0.0000 16211.8777 -52478.4937 337.2476 -131.2950 -123.0481 240990.2116 -131.2950 -123.0481 ENERGY: 237 397.7076 1156.5476 921.0528 70.4809 -77434.9745 6199.9782 0.0000 0.0000 16210.4237 -52478.7836 337.2173 -83.1637 -75.7773 240990.2116 -83.1637 -75.7773 ENERGY: 238 387.5037 1152.7603 921.1021 67.6409 -77462.8575 6227.3266 0.0000 0.0000 16226.2304 -52480.2935 337.5462 -24.3518 -16.6243 240990.2116 -24.3518 -16.6243 ENERGY: 239 380.8457 1141.6799 919.6296 65.2361 -77482.3617 6254.7901 0.0000 0.0000 16238.7545 -52481.4257 337.8067 39.0523 48.1221 240990.2116 39.0523 48.1221 TIMING: 240 CPU: 44.8781, 0.172148/step Wall: 44.8781, 0.172148/step, 0.0124329 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 386.1125 1129.3842 917.1587 63.9317 -77489.6728 6280.6190 0.0000 0.0000 16230.9248 -52481.5418 337.6438 101.3329 112.9442 240990.2116 101.3329 112.9442 ENERGY: 241 395.5107 1125.3844 914.6437 63.9915 -77484.1424 6303.1768 0.0000 0.0000 16200.5685 -52480.8668 337.0123 162.7043 177.1743 240990.2116 162.7043 177.1743 ENERGY: 242 398.1033 1133.6890 913.1320 65.2535 -77469.4847 6321.3490 0.0000 0.0000 16158.1415 -52479.8166 336.1297 224.1966 239.8786 240990.2116 224.1966 239.8786 ENERGY: 243 394.8718 1147.3595 913.0175 67.1772 -77454.1979 6334.3322 0.0000 0.0000 16118.4171 -52479.0226 335.3034 279.2517 293.6533 240990.2116 279.2517 293.6533 ENERGY: 244 394.1421 1158.4270 913.7188 69.0101 -77449.2978 6342.8522 0.0000 0.0000 16092.4404 -52478.7072 334.7630 318.5731 330.4289 240990.2116 318.5731 330.4289 ENERGY: 245 396.6687 1168.3919 914.2720 70.1202 -77464.0386 6350.3248 0.0000 0.0000 16085.8220 -52478.4390 334.6253 341.8643 351.2057 240990.2116 341.8643 351.2057 ENERGY: 246 394.5049 1181.4159 914.0511 70.3422 -77501.7480 6360.3182 0.0000 0.0000 16102.8049 -52478.3108 334.9786 355.8860 362.9105 240990.2116 355.8860 362.9105 ENERGY: 247 385.1851 1192.3149 912.8952 70.0091 -77557.7766 6373.5545 0.0000 0.0000 16144.8512 -52478.9665 335.8533 364.4174 368.7825 240990.2116 364.4174 368.7825 ENERGY: 248 378.3218 1190.9178 910.8840 69.5855 -77620.9452 6387.9681 0.0000 0.0000 16202.8900 -52480.3779 337.0606 363.7269 365.7816 240990.2116 363.7269 365.7816 ENERGY: 249 382.7666 1175.0602 908.4539 69.2498 -77676.5126 6401.0931 0.0000 0.0000 16258.2814 -52481.6076 338.2129 351.0144 353.6052 240990.2116 351.0144 353.6052 Info: Benchmark time: 32 CPUs 0.171595 s/step 0.993028 days/ns 20288 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 392.4087 1153.2621 906.6064 68.8114 -77710.1081 6412.6434 0.0000 0.0000 16294.0841 -52482.2921 338.9577 335.8205 342.3598 240990.2116 335.8205 342.3598 ENERGY: 251 392.8460 1137.8399 906.4028 67.9797 -77712.2606 6423.9980 0.0000 0.0000 16300.4138 -52482.7806 339.0894 332.8614 345.8005 240990.2116 332.8614 345.8005 ENERGY: 252 381.7608 1137.2145 908.1257 66.7341 -77682.8014 6435.2973 0.0000 0.0000 16270.8580 -52482.8112 338.4745 346.4597 365.0270 240990.2116 346.4597 365.0270 ENERGY: 253 373.9127 1149.0631 910.9757 65.4551 -77631.9088 6444.1204 0.0000 0.0000 16207.1169 -52481.2648 337.1486 363.9924 384.1740 240990.2116 363.9924 384.1740 ENERGY: 254 381.3249 1159.0194 913.4890 64.6362 -77576.5803 6447.4248 0.0000 0.0000 16132.3569 -52478.3291 335.5934 367.5024 384.5510 240990.2116 367.5024 384.5510 ENERGY: 255 395.2163 1152.9586 914.3760 64.4820 -77534.0849 6444.2295 0.0000 0.0000 16086.3466 -52476.4758 334.6362 348.4939 360.3929 240990.2116 348.4939 360.3929 ENERGY: 256 396.1357 1134.0141 913.2439 64.8214 -77515.2821 6435.9978 0.0000 0.0000 16093.4385 -52477.6307 334.7838 311.8073 319.7469 240990.2116 311.8073 319.7469 ENERGY: 257 380.2876 1122.0091 910.6516 65.2948 -77521.6609 6425.4704 0.0000 0.0000 16137.3675 -52480.5799 335.6976 265.6549 272.5559 240990.2116 265.6549 272.5559 ENERGY: 258 366.4596 1131.4647 907.7040 65.5325 -77546.1509 6414.7859 0.0000 0.0000 16178.1475 -52482.0567 336.5459 216.6409 223.8123 240990.2116 216.6409 223.8123 ENERGY: 259 373.3055 1153.9561 905.5826 65.2845 -77577.1532 6403.6173 0.0000 0.0000 16194.5882 -52480.8191 336.8879 170.0226 177.1304 240990.2116 170.0226 177.1304 TIMING: 260 CPU: 48.3431, 0.173248/step Wall: 48.3431, 0.173248/step, 0.0115498 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 396.4442 1166.8418 905.0281 64.5109 -77602.9757 6389.3465 0.0000 0.0000 16201.9135 -52478.8907 337.0403 134.6749 141.3536 240990.2116 134.6749 141.3536 ENERGY: 261 414.5903 1157.2612 905.9376 63.4181 -77615.4321 6369.8715 0.0000 0.0000 16225.4343 -52478.9191 337.5296 121.3492 128.7110 240990.2116 121.3492 128.7110 ENERGY: 262 415.2937 1134.4638 907.4636 62.5185 -77612.0523 6346.5639 0.0000 0.0000 16264.7296 -52481.0193 338.3470 135.5372 145.2620 240990.2116 135.5372 145.2620 ENERGY: 263 406.5928 1120.2210 908.6875 62.4612 -77595.7973 6323.0612 0.0000 0.0000 16292.0633 -52482.7102 338.9157 170.9353 183.6703 240990.2116 170.9353 183.6703 ENERGY: 264 402.1975 1129.0161 909.1162 63.5056 -77573.0353 6302.2066 0.0000 0.0000 16285.0675 -52481.9258 338.7701 212.9141 227.3296 240990.2116 212.9141 227.3296 ENERGY: 265 403.0079 1155.3018 908.6495 65.2799 -77550.8381 6284.9594 0.0000 0.0000 16254.1194 -52479.5201 338.1263 248.4425 261.7632 240990.2116 248.4425 261.7632 ENERGY: 266 399.3749 1179.5823 907.5353 67.1708 -77534.6326 6271.1283 0.0000 0.0000 16231.6875 -52478.1534 337.6597 269.9914 280.5369 240990.2116 269.9914 280.5369 ENERGY: 267 387.6854 1188.0580 906.2474 68.7373 -77527.0367 6260.6499 0.0000 0.0000 16236.6635 -52478.9951 337.7632 274.3289 282.5501 240990.2116 274.3289 282.5501 ENERGY: 268 375.8713 1183.2571 905.0504 69.7294 -77527.1100 6254.0797 0.0000 0.0000 16258.6087 -52480.5133 338.2197 262.3574 270.1418 240990.2116 262.3574 270.1418 ENERGY: 269 370.9415 1175.4289 903.7028 69.9796 -77530.5594 6252.2254 0.0000 0.0000 16277.3360 -52480.9453 338.6093 242.3658 250.9162 240990.2116 242.3658 250.9162 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 369.0675 1170.0435 901.7143 69.3819 -77531.2176 6255.0469 0.0000 0.0000 16285.2105 -52480.7531 338.7731 226.4964 235.9944 240990.2116 226.4964 235.9944 ENERGY: 271 363.9579 1166.8543 898.9009 67.9992 -77523.1875 6260.7014 0.0000 0.0000 16283.7905 -52480.9833 338.7436 221.8703 232.7752 240990.2116 221.8703 232.7752 ENERGY: 272 359.6825 1164.1706 895.6759 66.2524 -77504.0462 6265.8954 0.0000 0.0000 16271.1253 -52481.2442 338.4801 226.1517 237.9023 240990.2116 226.1517 237.9023 ENERGY: 273 366.2880 1158.9864 892.8954 64.9447 -77476.6487 6267.6998 0.0000 0.0000 16245.2072 -52480.6272 337.9409 229.3842 240.9976 240990.2116 229.3842 240.9976 ENERGY: 274 383.4296 1148.7989 891.5588 64.9569 -77448.0948 6265.5854 0.0000 0.0000 16214.2246 -52479.5407 337.2964 224.0418 234.7811 240990.2116 224.0418 234.7811 ENERGY: 275 396.7226 1137.1626 892.3683 66.7203 -77426.1183 6261.3477 0.0000 0.0000 16192.7607 -52479.0361 336.8499 210.5830 220.6837 240990.2116 210.5830 220.6837 ENERGY: 276 394.1857 1131.8102 895.2507 69.8560 -77415.7491 6257.5246 0.0000 0.0000 16187.5775 -52479.5445 336.7421 193.6624 203.6063 240990.2116 193.6624 203.6063 ENERGY: 277 381.4433 1135.2161 899.4031 73.3739 -77417.1924 6256.3209 0.0000 0.0000 16190.8953 -52480.5399 336.8111 176.3652 185.8412 240990.2116 176.3652 185.8412 ENERGY: 278 374.6493 1142.6225 903.8406 76.2351 -77425.7116 6259.1609 0.0000 0.0000 16188.1991 -52481.0041 336.7550 159.8471 169.0428 240990.2116 159.8471 169.0428 ENERGY: 279 380.0320 1147.8030 907.9353 77.7139 -77433.3650 6266.0660 0.0000 0.0000 16173.4062 -52480.4086 336.4473 150.5945 160.1185 240990.2116 150.5945 160.1185 TIMING: 280 CPU: 51.8373, 0.174712/step Wall: 51.8373, 0.174712/step, 0.0106769 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 387.8970 1145.7575 911.5444 77.4896 -77432.7510 6275.7530 0.0000 0.0000 16154.6691 -52479.6404 336.0575 160.1951 170.5660 240990.2116 160.1951 170.5660 ENERGY: 281 388.3906 1134.9796 914.6403 75.6582 -77421.2838 6286.2105 0.0000 0.0000 16141.5903 -52479.8144 335.7854 195.0146 206.1900 240990.2116 195.0146 206.1900 ENERGY: 282 385.0051 1121.6993 916.9426 72.6257 -77403.1076 6295.1127 0.0000 0.0000 16131.2314 -52480.4908 335.5700 247.6095 258.7627 240990.2116 247.6095 258.7627 ENERGY: 283 386.8603 1116.7344 918.0726 68.9363 -77386.5201 6300.6591 0.0000 0.0000 16115.0545 -52480.2029 335.2334 301.1042 311.3406 240990.2116 301.1042 311.3406 ENERGY: 284 392.9981 1124.0226 917.9993 65.1938 -77379.2789 6302.7652 0.0000 0.0000 16097.4942 -52478.8057 334.8681 342.1780 350.8191 240990.2116 342.1780 350.8191 ENERGY: 285 392.5159 1136.3886 917.1697 62.0400 -77385.0554 6302.5629 0.0000 0.0000 16096.2151 -52478.1631 334.8415 365.4089 372.4532 240990.2116 365.4089 372.4532 ENERGY: 286 380.6778 1146.6072 916.0602 60.0676 -77402.3728 6301.1497 0.0000 0.0000 16118.2958 -52479.5145 335.3009 367.8412 374.5404 240990.2116 367.8412 374.5404 ENERGY: 287 368.0495 1156.6474 914.8354 59.6004 -77425.0910 6298.7648 0.0000 0.0000 16145.9169 -52481.2765 335.8754 347.0980 354.6438 240990.2116 347.0980 354.6438 ENERGY: 288 368.6640 1170.4501 913.4859 60.4874 -77444.5956 6294.5989 0.0000 0.0000 16155.5300 -52481.3792 336.0754 303.8369 312.8855 240990.2116 303.8369 312.8855 ENERGY: 289 382.3170 1183.7054 912.0249 62.1556 -77452.5963 6287.4202 0.0000 0.0000 16144.8529 -52480.1204 335.8533 248.1320 258.2263 240990.2116 248.1320 258.2263 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 395.0366 1188.8180 910.5149 63.8835 -77444.8487 6277.1888 0.0000 0.0000 16129.9618 -52479.4450 335.5435 196.1424 207.1453 240990.2116 196.1424 207.1453 ENERGY: 291 396.9178 1186.0712 909.0566 65.1402 -77423.7415 6265.6902 0.0000 0.0000 16120.9596 -52479.9059 335.3563 161.2574 173.5234 240990.2116 161.2574 173.5234 ENERGY: 292 393.1143 1182.1627 907.7915 65.8533 -77397.6364 6254.5911 0.0000 0.0000 16113.9534 -52480.1701 335.2105 145.4492 158.4610 240990.2116 145.4492 158.4610 ENERGY: 293 394.7147 1179.9727 906.7937 66.3695 -77377.6580 6243.8943 0.0000 0.0000 16106.4257 -52479.4875 335.0539 138.7597 150.7653 240990.2116 138.7597 150.7653 ENERGY: 294 404.1635 1177.0256 905.8786 67.1095 -77373.2087 6232.8946 0.0000 0.0000 16107.3855 -52478.7514 335.0739 127.8801 137.5305 240990.2116 127.8801 137.5305 ENERGY: 295 414.6684 1173.0290 904.6233 68.2824 -77387.9319 6221.5649 0.0000 0.0000 16126.7734 -52478.9904 335.4772 103.5068 110.9682 240990.2116 103.5068 110.9682 ENERGY: 296 420.6526 1171.1948 902.8617 69.8568 -77417.4136 6210.4499 0.0000 0.0000 16162.4264 -52479.9714 336.2189 62.6390 69.0140 240990.2116 62.6390 69.0140 ENERGY: 297 422.3441 1173.5281 901.1268 71.6453 -77451.0394 6200.2779 0.0000 0.0000 16201.0813 -52481.0359 337.0230 8.0215 14.8492 240990.2116 8.0215 14.8492 ENERGY: 298 420.2825 1180.9797 900.3221 73.3809 -77476.4696 6192.4187 0.0000 0.0000 16227.3471 -52481.7386 337.5694 -49.8524 -41.1348 240990.2116 -49.8524 -41.1348 ENERGY: 299 411.9941 1194.6691 900.9026 74.7628 -77484.2256 6188.6868 0.0000 0.0000 16231.3877 -52481.8225 337.6535 -94.7153 -83.3618 240990.2116 -94.7153 -83.3618 TIMING: 300 CPU: 55.3174, 0.174005/step Wall: 55.3174, 0.174005/step, 0.00966694 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 397.8727 1211.4554 902.3890 75.4472 -77471.1035 6190.3384 0.0000 0.0000 16212.2085 -52481.3922 337.2545 -112.7503 -98.9647 240990.2116 -112.7503 -98.9647 ENERGY: 301 385.9382 1222.5232 903.7280 75.1081 -77441.0516 6197.6716 0.0000 0.0000 16175.2700 -52480.8125 336.4861 -98.9115 -84.2189 240990.2116 -98.9115 -84.2189 ENERGY: 302 384.8803 1221.0700 904.2044 73.6779 -77402.7765 6209.9466 0.0000 0.0000 16129.0234 -52479.9739 335.5240 -57.9581 -43.8792 240990.2116 -57.9581 -43.8792 ENERGY: 303 392.8159 1207.9656 903.9802 71.5482 -77366.3251 6224.8246 0.0000 0.0000 16086.3401 -52478.8505 334.6361 0.2096 12.5470 240990.2116 0.2096 12.5470 ENERGY: 304 397.9040 1189.7455 903.8257 69.4322 -77340.8838 6239.0306 0.0000 0.0000 16062.5394 -52478.4062 334.1410 63.1057 73.3230 240990.2116 63.1057 73.3230 ENERGY: 305 392.3971 1175.4697 904.3605 67.9689 -77333.0955 6250.4093 0.0000 0.0000 16063.3586 -52479.1313 334.1580 117.1931 125.8306 240990.2116 117.1931 125.8306 ENERGY: 306 382.4545 1172.4856 905.4817 67.4164 -77345.5381 6258.1567 0.0000 0.0000 16079.5928 -52479.9504 334.4957 149.2492 157.1084 240990.2116 149.2492 157.1084 ENERGY: 307 379.7991 1179.2003 906.5770 67.5864 -77375.4301 6261.5463 0.0000 0.0000 16100.9731 -52479.7479 334.9405 151.2614 158.6194 240990.2116 151.2614 158.6194 ENERGY: 308 385.8318 1183.8560 907.1017 67.9314 -77414.4211 6260.5942 0.0000 0.0000 16129.8845 -52479.2214 335.5419 127.3286 134.1915 240990.2116 127.3286 134.1915 ENERGY: 309 390.2214 1176.0293 906.8647 67.7783 -77450.7129 6257.0804 0.0000 0.0000 16173.0222 -52479.7166 336.4393 93.0408 100.2693 240990.2116 93.0408 100.2693 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 385.9541 1158.5520 906.0032 66.7741 -77474.3406 6252.7159 0.0000 0.0000 16222.9265 -52481.4149 337.4774 63.6959 72.4773 240990.2116 63.6959 72.4773 ENERGY: 311 379.3149 1144.4941 904.8209 65.2893 -77481.1293 6248.2608 0.0000 0.0000 16256.1128 -52482.8365 338.1678 46.1752 56.6388 240990.2116 46.1752 56.6388 ENERGY: 312 380.9978 1143.7344 903.8031 64.2638 -77473.0070 6244.8631 0.0000 0.0000 16252.8267 -52482.5182 338.0994 40.1254 52.1727 240990.2116 40.1254 52.1727 ENERGY: 313 391.6834 1153.2361 903.4570 64.4597 -77455.4034 6244.1187 0.0000 0.0000 16217.8842 -52480.5644 337.3725 46.7270 59.2104 240990.2116 46.7270 59.2104 ENERGY: 314 402.2260 1159.1945 903.8856 65.8717 -77435.2663 6246.6782 0.0000 0.0000 16178.6853 -52478.7251 336.5571 66.1818 77.9623 240990.2116 66.1818 77.9623 ENERGY: 315 406.5274 1149.4536 904.6373 67.9613 -77419.7063 6251.8489 0.0000 0.0000 16160.6810 -52478.5969 336.1826 92.8451 103.2753 240990.2116 92.8451 103.2753 ENERGY: 316 407.8026 1126.8820 904.9675 70.3730 -77414.2280 6258.2690 0.0000 0.0000 16166.0399 -52479.8941 336.2941 114.7629 124.3162 240990.2116 114.7629 124.3162 ENERGY: 317 410.4769 1109.5474 904.3597 73.2596 -77421.3149 6265.2099 0.0000 0.0000 16177.6054 -52480.8559 336.5346 122.2812 132.1494 240990.2116 122.2812 132.1494 ENERGY: 318 411.4279 1112.5715 902.8771 76.9501 -77439.6770 6273.2388 0.0000 0.0000 16182.0904 -52480.5212 336.6279 116.7110 127.2305 240990.2116 116.7110 127.2305 ENERGY: 319 404.7922 1131.7218 900.8848 81.3971 -77464.7342 6283.2713 0.0000 0.0000 16182.7916 -52479.8754 336.6425 106.7040 116.9151 240990.2116 106.7040 116.9151 TIMING: 320 CPU: 58.7914, 0.173697/step Wall: 58.7913, 0.173697/step, 0.00868483 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 393.8804 1149.7190 898.8158 85.8526 -77490.5373 6294.8875 0.0000 0.0000 16187.2172 -52480.1648 336.7346 97.4034 106.0622 240990.2116 97.4034 106.0622 ENERGY: 321 391.3270 1155.3501 897.3744 89.0230 -77511.5048 6305.7847 0.0000 0.0000 16191.6866 -52480.9591 336.8276 86.7944 93.8496 240990.2116 86.7944 93.8496 ENERGY: 322 403.8560 1151.2703 897.4047 89.7229 -77523.6237 6314.0068 0.0000 0.0000 16186.3457 -52481.0173 336.7165 73.9950 80.6825 240990.2116 73.9950 80.6825 ENERGY: 323 421.5472 1145.9379 899.2684 87.5039 -77525.0466 6319.8028 0.0000 0.0000 16170.6302 -52480.3562 336.3895 65.5387 73.4425 240990.2116 65.5387 73.4425 ENERGY: 324 428.1736 1144.7123 902.3380 82.6881 -77516.2885 6324.6527 0.0000 0.0000 16153.7230 -52480.0008 336.0378 69.7058 79.5106 240990.2116 69.7058 79.5106 ENERGY: 325 419.9321 1148.2460 905.1597 76.1114 -77500.0681 6328.7347 0.0000 0.0000 16141.7541 -52480.1300 335.7888 84.5111 95.7231 240990.2116 84.5111 95.7231 ENERGY: 326 407.3118 1153.0779 906.3269 69.0797 -77480.6061 6330.3234 0.0000 0.0000 16134.4506 -52480.0357 335.6369 96.4823 108.2804 240990.2116 96.4823 108.2804 ENERGY: 327 399.4871 1152.7665 905.4995 63.1960 -77462.2672 6328.2093 0.0000 0.0000 16133.4526 -52479.6562 335.6162 93.7991 105.5076 240990.2116 93.7991 105.5076 ENERGY: 328 394.9814 1143.4901 903.5728 59.7137 -77448.0156 6323.4057 0.0000 0.0000 16142.9539 -52479.8980 335.8138 75.0957 86.5788 240990.2116 75.0957 86.5788 ENERGY: 329 390.1758 1130.0803 901.6811 58.9529 -77438.4151 6317.8543 0.0000 0.0000 16158.6186 -52481.0520 336.1397 44.9867 56.4806 240990.2116 44.9867 56.4806 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 389.6481 1122.9800 900.2476 60.3405 -77432.0782 6312.5621 0.0000 0.0000 16164.2445 -52482.0554 336.2567 6.8983 18.4102 240990.2116 6.8983 18.4102 ENERGY: 331 400.7543 1128.0636 899.0261 62.8468 -77426.7070 6307.8480 0.0000 0.0000 16146.5768 -52481.5914 335.8892 -35.3134 -24.4931 240990.2116 -35.3134 -24.4931 ENERGY: 332 419.6874 1141.7259 897.5161 65.3221 -77419.7794 6303.2104 0.0000 0.0000 16112.4356 -52479.8820 335.1790 -74.3253 -64.9202 240990.2116 -74.3253 -64.9202 ENERGY: 333 431.0267 1155.3782 895.1726 66.6759 -77409.2594 6297.1471 0.0000 0.0000 16085.1542 -52478.7047 334.6114 -100.8701 -92.5777 240990.2116 -100.8701 -92.5777 ENERGY: 334 425.4457 1162.3148 891.5759 66.2157 -77394.6573 6288.9944 0.0000 0.0000 16080.8696 -52479.2411 334.5223 -107.4765 -99.6377 240990.2116 -107.4765 -99.6377 ENERGY: 335 412.6864 1161.7796 886.6954 64.1653 -77377.9553 6279.9496 0.0000 0.0000 16092.0286 -52480.6506 334.7544 -94.8672 -86.5023 240990.2116 -94.8672 -86.5023 ENERGY: 336 410.1235 1158.3788 880.9629 61.7836 -77362.5083 6270.9538 0.0000 0.0000 16099.2693 -52481.0365 334.9051 -70.5166 -60.8539 240990.2116 -70.5166 -60.8539 ENERGY: 337 420.9616 1156.6238 875.1656 60.7019 -77351.2719 6261.1243 0.0000 0.0000 16096.6392 -52480.0556 334.8503 -41.4591 -30.4265 240990.2116 -41.4591 -30.4265 ENERGY: 338 431.5109 1156.5477 870.3165 61.9518 -77345.6023 6248.9501 0.0000 0.0000 16097.1731 -52479.1521 334.8615 -9.8958 1.6685 240990.2116 -9.8958 1.6685 ENERGY: 339 430.3414 1156.4010 867.2198 65.4401 -77345.5715 6233.6527 0.0000 0.0000 16112.7956 -52479.7209 335.1864 20.8575 32.1713 240990.2116 20.8575 32.1713 TIMING: 340 CPU: 62.2401, 0.172437/step Wall: 62.2401, 0.172437/step, 0.00766385 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 422.2378 1158.7562 865.9964 70.1681 -77349.5982 6214.7325 0.0000 0.0000 16136.6464 -52481.0608 335.6826 42.4443 53.1114 240990.2116 42.4443 53.1114 ENERGY: 341 419.0716 1169.4216 865.9775 74.7811 -77354.1346 6191.7530 0.0000 0.0000 16151.6916 -52481.4381 335.9956 45.6444 55.9955 240990.2116 45.6444 55.9955 ENERGY: 342 422.4276 1187.7090 866.0374 77.8450 -77354.0384 6165.6085 0.0000 0.0000 16154.1658 -52480.2451 336.0470 30.9567 41.3544 240990.2116 30.9567 41.3544 ENERGY: 343 422.4979 1201.8638 865.2573 78.1389 -77344.8913 6137.7704 0.0000 0.0000 16160.2940 -52479.0691 336.1745 6.5876 16.4626 240990.2116 6.5876 16.4626 ENERGY: 344 413.7529 1200.2008 863.4321 75.5347 -77325.6830 6108.6455 0.0000 0.0000 16184.3709 -52479.7461 336.6754 -24.8618 -16.0512 240990.2116 -24.8618 -16.0512 ENERGY: 345 404.6472 1185.6448 861.1642 71.5381 -77299.9499 6079.4078 0.0000 0.0000 16216.0190 -52481.5289 337.3337 -68.8653 -60.6942 240990.2116 -68.8653 -60.6942 ENERGY: 346 407.0912 1173.8253 859.4742 68.3350 -77274.2517 6052.7353 0.0000 0.0000 16230.7283 -52482.0623 337.6397 -130.0451 -121.4437 240990.2116 -130.0451 -121.4437 ENERGY: 347 420.1648 1177.4576 859.0950 67.2347 -77254.8680 6030.0394 0.0000 0.0000 16220.0116 -52480.8649 337.4168 -205.6467 -195.7120 240990.2116 -205.6467 -195.7120 ENERGY: 348 430.9172 1195.1692 860.1062 68.0400 -77245.1729 6011.7411 0.0000 0.0000 16199.8100 -52479.3892 336.9966 -283.6956 -272.5385 240990.2116 -283.6956 -272.5385 ENERGY: 349 430.8039 1213.1111 862.1205 69.5654 -77245.4227 5998.9339 0.0000 0.0000 16192.0452 -52478.8427 336.8350 -348.6904 -338.1099 240990.2116 -348.6904 -338.1099 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 424.9069 1217.1217 864.5627 70.5316 -77253.4406 5991.6425 0.0000 0.0000 16205.1456 -52479.5296 337.1076 -394.4213 -385.4427 240990.2116 -394.4213 -385.4427 ENERGY: 351 422.3434 1206.0425 866.8668 70.1087 -77264.0982 5988.0418 0.0000 0.0000 16230.0448 -52480.6502 337.6255 -421.7086 -413.7089 240990.2116 -421.7086 -413.7089 ENERGY: 352 422.8188 1192.0958 868.4816 68.1205 -77270.1388 5986.6766 0.0000 0.0000 16250.6198 -52481.3256 338.0535 -429.8412 -420.5858 240990.2116 -429.8412 -420.5858 ENERGY: 353 418.6717 1186.7647 868.9045 65.2172 -77264.9186 5987.8300 0.0000 0.0000 16256.1563 -52481.3743 338.1687 -413.5873 -401.8570 240990.2116 -413.5873 -401.8570 ENERGY: 354 408.5864 1188.5341 868.1674 62.7253 -77245.6914 5991.8776 0.0000 0.0000 16244.6377 -52481.1629 337.9291 -373.1245 -359.6332 240990.2116 -373.1245 -359.6332 ENERGY: 355 401.8944 1186.6705 867.1452 61.8342 -77215.1353 5998.1140 0.0000 0.0000 16218.7813 -52480.6958 337.3912 -318.1887 -304.8838 240990.2116 -318.1887 -304.8838 ENERGY: 356 406.1698 1174.2872 866.9426 62.7661 -77180.1731 6004.8821 0.0000 0.0000 16185.3415 -52479.7837 336.6956 -262.3202 -250.5607 240990.2116 -262.3202 -250.5607 ENERGY: 357 415.9571 1155.1649 868.0081 64.7663 -77149.3648 6009.7464 0.0000 0.0000 16156.8506 -52478.8714 336.1029 -214.6289 -204.5421 240990.2116 -214.6289 -204.5421 ENERGY: 358 419.5995 1139.2784 869.8536 66.7528 -77130.6288 6010.4978 0.0000 0.0000 16146.0509 -52478.5957 335.8782 -177.9343 -169.0491 240990.2116 -177.9343 -169.0491 ENERGY: 359 414.6947 1132.2819 871.5392 67.8938 -77129.2895 6006.9517 0.0000 0.0000 16156.9030 -52479.0252 336.1040 -152.6272 -144.5194 240990.2116 -152.6272 -144.5194 TIMING: 360 CPU: 65.6644, 0.171218/step Wall: 65.6644, 0.171218/step, 0.00665847 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 410.1378 1130.4004 872.5093 67.8298 -77145.6141 6001.2005 0.0000 0.0000 16183.9410 -52479.5954 336.6664 -138.6233 -131.1393 240990.2116 -138.6233 -131.1393 ENERGY: 361 412.3734 1126.6257 873.0028 66.7563 -77173.8873 5995.8836 0.0000 0.0000 16219.2150 -52480.0304 337.4002 -134.8089 -127.4696 240990.2116 -134.8089 -127.4696 ENERGY: 362 415.7286 1119.8713 873.6876 65.3126 -77204.3379 5992.8780 0.0000 0.0000 16256.2679 -52480.5920 338.1710 -137.0802 -128.6655 240990.2116 -137.0802 -128.6655 ENERGY: 363 410.4357 1115.1990 875.0821 64.1908 -77227.6300 5993.8411 0.0000 0.0000 16287.5100 -52481.3714 338.8209 -139.1774 -128.7601 240990.2116 -139.1774 -128.7601 ENERGY: 364 397.0155 1115.1432 877.3150 63.8089 -77238.6822 6000.4195 0.0000 0.0000 16303.1353 -52481.8448 339.1460 -137.4693 -125.4509 240990.2116 -137.4693 -125.4509 ENERGY: 365 386.9316 1115.6193 880.3052 64.2310 -77237.9871 6012.7858 0.0000 0.0000 16296.4124 -52481.7020 339.0061 -134.5971 -121.9701 240990.2116 -134.5971 -121.9701 ENERGY: 366 388.5251 1113.4749 884.0075 65.1998 -77230.3226 6029.2491 0.0000 0.0000 16268.9021 -52480.9641 338.4338 -133.6173 -121.4070 240990.2116 -133.6173 -121.4070 ENERGY: 367 397.0432 1113.3269 888.2186 66.2747 -77222.9915 6047.2364 0.0000 0.0000 16231.0395 -52479.8522 337.6462 -133.8447 -122.1095 240990.2116 -133.8447 -122.1095 ENERGY: 368 401.3707 1121.3246 892.2045 67.1180 -77223.9252 6064.2834 0.0000 0.0000 16198.7331 -52478.8910 336.9742 -130.8361 -120.2141 240990.2116 -130.8361 -120.2141 ENERGY: 369 397.9536 1135.2172 894.8026 67.6716 -77239.3062 6079.5894 0.0000 0.0000 16185.3092 -52478.7625 336.6949 -121.5914 -113.1341 240990.2116 -121.5914 -113.1341 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 394.0036 1146.9691 895.0721 68.0081 -77270.9933 6094.7371 0.0000 0.0000 16192.7965 -52479.4070 336.8507 -105.0262 -99.2432 240990.2116 -105.0262 -99.2432 ENERGY: 371 396.7024 1152.0778 892.9401 68.1514 -77315.2386 6111.9718 0.0000 0.0000 16213.4013 -52479.9940 337.2793 -80.0188 -75.6647 240990.2116 -80.0188 -75.6647 ENERGY: 372 402.9332 1151.7078 889.4515 68.2072 -77363.9002 6132.1374 0.0000 0.0000 16239.1338 -52480.3292 337.8146 -42.9568 -38.1382 240990.2116 -42.9568 -38.1382 ENERGY: 373 402.8146 1150.4606 886.3808 68.4816 -77407.4400 6154.3447 0.0000 0.0000 16263.8781 -52481.0797 338.3293 8.4788 15.9857 240990.2116 8.4788 15.9857 ENERGY: 374 392.3395 1153.3894 885.3589 69.1860 -77437.3714 6177.6541 0.0000 0.0000 16277.3786 -52482.0649 338.6102 74.5368 85.8728 240990.2116 74.5368 85.8728 ENERGY: 375 378.9532 1161.7901 887.0178 70.0774 -77448.3425 6201.3391 0.0000 0.0000 16266.7352 -52482.4296 338.3888 150.3884 165.3010 240990.2116 150.3884 165.3010 ENERGY: 376 373.0744 1171.5910 890.4614 70.5268 -77439.2218 6224.1075 0.0000 0.0000 16227.8551 -52481.6056 337.5800 228.7816 245.4565 240990.2116 228.7816 245.4565 ENERGY: 377 376.2007 1177.1263 893.7146 69.9531 -77414.3341 6244.4921 0.0000 0.0000 16172.8255 -52480.0217 336.4352 303.6444 319.7412 240990.2116 303.6444 319.7412 ENERGY: 378 380.0230 1176.8425 895.0583 68.2370 -77383.7504 6261.4468 0.0000 0.0000 16123.2532 -52478.8896 335.4040 370.3912 384.1008 240990.2116 370.3912 384.1008 ENERGY: 379 377.0596 1175.0315 894.0673 65.8166 -77359.8616 6274.2335 0.0000 0.0000 16094.7969 -52478.8563 334.8120 423.1255 433.4814 240990.2116 423.1255 433.4814 TIMING: 380 CPU: 69.7879, 0.206175/step Wall: 69.7879, 0.206175/step, 0.0068725 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 369.6125 1178.0990 891.5728 63.4525 -77352.2757 6282.6203 0.0000 0.0000 16087.2264 -52479.6921 334.6545 452.5988 460.0077 240990.2116 452.5988 460.0077 ENERGY: 381 366.5171 1188.9843 888.9789 61.8598 -77363.5880 6287.5641 0.0000 0.0000 16089.4466 -52480.2372 334.7007 452.8218 458.7785 240990.2116 452.8218 458.7785 ENERGY: 382 372.2146 1203.4727 887.4964 61.3847 -77389.8819 6290.9436 0.0000 0.0000 16094.4851 -52479.8848 334.8055 427.2282 433.3421 240990.2116 427.2282 433.3421 ENERGY: 383 381.5659 1211.5420 887.4096 61.8408 -77423.7388 6294.2742 0.0000 0.0000 16107.8074 -52479.2987 335.0827 388.3931 395.6451 240990.2116 388.3931 395.6451 ENERGY: 384 386.4708 1205.0919 887.8608 62.6164 -77457.5191 6298.1021 0.0000 0.0000 16137.6225 -52479.7546 335.7029 350.3207 359.0924 240990.2116 350.3207 359.0924 ENERGY: 385 385.9330 1186.7138 887.5879 63.0562 -77484.9164 6302.9272 0.0000 0.0000 16177.2535 -52481.4446 336.5273 321.2791 331.9140 240990.2116 321.2791 331.9140 ENERGY: 386 386.8909 1169.2124 885.8423 62.8852 -77500.8972 6309.6968 0.0000 0.0000 16203.5653 -52482.8042 337.0747 303.1414 315.9958 240990.2116 303.1414 315.9958 ENERGY: 387 394.7059 1163.1663 882.6412 62.3597 -77501.8112 6318.5283 0.0000 0.0000 16197.9384 -52482.4714 336.9576 295.2102 309.5836 240990.2116 295.2102 309.5836 ENERGY: 388 405.5706 1165.8562 878.6292 62.0090 -77486.3093 6328.4590 0.0000 0.0000 16164.9010 -52480.8843 336.2704 296.8574 311.3393 240990.2116 296.8574 311.3393 ENERGY: 389 410.5294 1165.2251 874.9033 62.1382 -77456.5078 6337.5867 0.0000 0.0000 16126.4522 -52479.6729 335.4705 306.7331 319.6754 240990.2116 306.7331 319.6754 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 405.6398 1154.9910 872.7384 62.5080 -77418.8710 6343.8204 0.0000 0.0000 16099.3552 -52479.8181 334.9068 318.7778 329.7898 240990.2116 318.7778 329.7898 ENERGY: 391 395.6324 1143.2003 873.0967 62.5414 -77383.6884 6346.9303 0.0000 0.0000 16081.7792 -52480.5081 334.5412 325.0723 334.9318 240990.2116 325.0723 334.9318 ENERGY: 392 387.9593 1143.8550 875.9571 61.8547 -77362.3255 6348.4039 0.0000 0.0000 16063.9056 -52480.3899 334.1694 320.3421 329.5226 240990.2116 320.3421 329.5226 ENERGY: 393 385.7039 1160.6421 879.9112 60.5461 -77363.0915 6349.7239 0.0000 0.0000 16047.4523 -52479.1120 333.8271 304.0418 312.5606 240990.2116 304.0418 312.5606 ENERGY: 394 386.8163 1180.4261 882.8034 59.0949 -77387.4970 6350.4672 0.0000 0.0000 16049.7809 -52478.1082 333.8756 280.3630 286.9575 240990.2116 280.3630 286.9575 ENERGY: 395 388.0660 1186.8299 883.3849 58.1181 -77428.8233 6349.5805 0.0000 0.0000 16083.7568 -52479.0871 334.5824 254.2498 259.1881 240990.2116 254.2498 259.1881 ENERGY: 396 387.8758 1178.9976 882.4024 58.1437 -77473.8921 6348.3586 0.0000 0.0000 16136.6894 -52481.4246 335.6835 234.9013 240.6725 240990.2116 234.9013 240.6725 ENERGY: 397 386.2257 1171.6601 881.9020 59.4263 -77508.2500 6348.0685 0.0000 0.0000 16177.8824 -52483.0850 336.5404 231.6099 240.8941 240990.2116 231.6099 240.8941 ENERGY: 398 384.2652 1177.4676 883.5608 61.7588 -77521.9116 6346.7261 0.0000 0.0000 16185.0758 -52483.0574 336.6900 246.9170 259.9548 240990.2116 246.9170 259.9548 ENERGY: 399 384.8913 1194.1315 887.5493 64.4252 -77512.8504 6341.3323 0.0000 0.0000 16158.5535 -52481.9673 336.1383 275.7826 290.2698 240990.2116 275.7826 290.2698 TIMING: 400 CPU: 73.258, 0.173505/step Wall: 73.258, 0.173505/step, 0.00481958 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 391.9189 1209.4904 892.6592 66.5267 -77486.9013 6331.2618 0.0000 0.0000 16114.3197 -52480.7245 335.2181 309.3311 322.7211 240990.2116 309.3311 322.7211 ENERGY: 401 406.3197 1215.3049 897.2101 67.4623 -77455.0177 6317.9180 0.0000 0.0000 16070.9849 -52479.8178 334.3167 338.1592 349.0469 240990.2116 338.1592 349.0469 ENERGY: 402 422.9712 1213.4371 899.8707 67.1596 -77428.8965 6304.1303 0.0000 0.0000 16042.0437 -52479.2838 333.7146 355.0404 364.0603 240990.2116 355.0404 364.0603 ENERGY: 403 433.2325 1210.0961 899.9419 66.0405 -77416.3787 6293.2841 0.0000 0.0000 16034.5893 -52479.1943 333.5596 357.7516 365.7631 240990.2116 357.7516 365.7631 ENERGY: 404 432.6902 1208.8048 897.4388 64.7778 -77418.4967 6286.7562 0.0000 0.0000 16048.2555 -52479.7733 333.8438 343.7854 351.6200 240990.2116 343.7854 351.6200 ENERGY: 405 425.4227 1208.9017 893.3704 63.8991 -77429.4733 6283.2715 0.0000 0.0000 16073.9282 -52480.6796 334.3779 309.8814 318.2931 240990.2116 309.8814 318.2931 ENERGY: 406 418.8411 1206.9727 889.5761 63.5533 -77439.7684 6280.6810 0.0000 0.0000 16098.8557 -52481.2885 334.8965 257.0448 266.7875 240990.2116 257.0448 266.7875 ENERGY: 407 415.4231 1201.0644 887.6455 63.6479 -77441.2568 6278.0773 0.0000 0.0000 16113.9493 -52481.4492 335.2104 193.4701 205.1232 240990.2116 193.4701 205.1232 ENERGY: 408 411.6767 1193.2162 887.8523 64.1153 -77430.6208 6275.8571 0.0000 0.0000 16116.6732 -52481.2300 335.2671 131.4687 145.0386 240990.2116 131.4687 145.0386 ENERGY: 409 404.8001 1185.9270 889.2182 64.9740 -77409.8743 6273.8422 0.0000 0.0000 16110.2608 -52480.8520 335.1337 80.4276 94.5210 240990.2116 80.4276 94.5210 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 398.0059 1178.9828 890.4699 66.1555 -77385.0101 6270.6045 0.0000 0.0000 16100.1586 -52480.6329 334.9236 41.8403 54.6068 240990.2116 41.8403 54.6068 ENERGY: 411 397.7241 1172.4256 890.8642 67.3274 -77363.6860 6264.9844 0.0000 0.0000 16089.7281 -52480.6321 334.7066 12.7819 23.1369 240990.2116 12.7819 23.1369 ENERGY: 412 406.0312 1169.6567 890.4875 67.9719 -77352.2185 6257.5942 0.0000 0.0000 16080.0239 -52480.4532 334.5047 -7.3856 1.0490 240990.2116 -7.3856 1.0490 ENERGY: 413 417.5840 1173.9784 890.1746 67.7637 -77353.4412 6249.9310 0.0000 0.0000 16074.0294 -52479.9801 334.3800 -15.2100 -7.6210 240990.2116 -15.2100 -7.6210 ENERGY: 414 425.0564 1182.9164 890.9645 66.9248 -77366.0808 6242.6376 0.0000 0.0000 16077.8136 -52479.7675 334.4587 -8.1271 -0.6635 240990.2116 -8.1271 -0.6635 ENERGY: 415 426.8617 1189.6432 893.2873 66.1323 -77385.6422 6235.9460 0.0000 0.0000 16093.3508 -52480.4209 334.7819 11.4957 19.3688 240990.2116 11.4957 19.3688 ENERGY: 416 428.2063 1191.2121 896.6196 65.9958 -77406.0691 6231.0033 0.0000 0.0000 16111.5862 -52481.4458 335.1613 38.2989 47.1525 240990.2116 38.2989 47.1525 ENERGY: 417 434.1654 1191.7005 899.8181 66.5357 -77421.9287 6228.7725 0.0000 0.0000 16119.2912 -52481.6453 335.3216 66.7509 77.2530 240990.2116 66.7509 77.2530 ENERGY: 418 442.7701 1195.6028 901.7909 67.1165 -77430.5782 6228.8108 0.0000 0.0000 16113.5673 -52480.9196 335.2025 94.0131 106.0599 240990.2116 94.0131 106.0599 ENERGY: 419 446.5196 1203.3389 902.1679 66.9035 -77433.1151 6230.2035 0.0000 0.0000 16103.7210 -52480.2606 334.9977 119.4233 132.6801 240990.2116 119.4233 132.6801 TIMING: 420 CPU: 76.6818, 0.17119/step Wall: 76.6818, 0.17119/step, 0.00380421 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 440.7193 1214.1257 901.5344 65.4298 -77433.8669 6232.5080 0.0000 0.0000 16099.3747 -52480.1751 334.9073 142.8114 156.6557 240990.2116 142.8114 156.6557 ENERGY: 421 428.6157 1227.8931 901.1821 62.9043 -77438.7718 6235.4919 0.0000 0.0000 16102.3154 -52480.3693 334.9684 160.4115 173.8058 240990.2116 160.4115 173.8058 ENERGY: 422 417.8079 1241.7155 902.4937 60.2200 -77452.1732 6238.7816 0.0000 0.0000 16110.9709 -52480.1835 335.1485 166.2377 177.6048 240990.2116 166.2377 177.6048 ENERGY: 423 413.1589 1247.9388 905.8503 58.5895 -77474.7331 6240.7099 0.0000 0.0000 16128.8008 -52479.6849 335.5194 153.6471 161.3794 240990.2116 153.6471 161.3794 ENERGY: 424 413.9619 1241.5734 910.0362 58.8310 -77503.1137 6237.5961 0.0000 0.0000 16160.8722 -52480.2429 336.1866 116.0191 120.0435 240990.2116 116.0191 120.0435 ENERGY: 425 416.4452 1228.4782 913.0724 60.8913 -77530.3698 6230.1189 0.0000 0.0000 16200.0543 -52481.3096 337.0016 58.6418 61.6136 240990.2116 58.6418 61.6136 ENERGY: 426 417.0643 1218.5002 913.5314 64.0897 -77547.8934 6221.6849 0.0000 0.0000 16231.2112 -52481.8117 337.6498 -4.0415 0.7175 240990.2116 -4.0415 0.7175 ENERGY: 427 413.6769 1213.9423 911.2240 67.6990 -77548.7711 6214.4437 0.0000 0.0000 16246.2477 -52481.5374 337.9626 -59.0212 -50.6825 240990.2116 -59.0212 -50.6825 ENERGY: 428 406.2946 1208.6901 907.1080 71.2121 -77531.4858 6208.7175 0.0000 0.0000 16248.6563 -52480.8073 338.0127 -97.1456 -85.6322 240990.2116 -97.1456 -85.6322 ENERGY: 429 398.5735 1195.8024 902.8682 74.1916 -77501.7235 6202.1524 0.0000 0.0000 16247.7364 -52480.3989 337.9935 -118.4560 -104.9610 240990.2116 -118.4560 -104.9610 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 397.1445 1175.3568 900.3683 76.0839 -77470.3138 6191.8070 0.0000 0.0000 16249.0273 -52480.5260 338.0204 -127.3355 -113.3952 240990.2116 -127.3355 -113.3952 ENERGY: 431 406.4526 1156.4238 900.8012 76.3639 -77449.0592 6177.5676 0.0000 0.0000 16250.7476 -52480.7024 338.0562 -127.4124 -113.4494 240990.2116 -127.4124 -113.4494 ENERGY: 432 423.2652 1150.1790 903.8211 74.8834 -77445.1174 6161.9070 0.0000 0.0000 16250.6950 -52480.3666 338.0551 -117.4013 -103.9769 240990.2116 -117.4013 -103.9769 ENERGY: 433 438.2877 1159.3912 907.4933 71.9592 -77457.4292 6146.7142 0.0000 0.0000 16253.7652 -52479.8185 338.1190 -96.4044 -84.9792 240990.2116 -96.4044 -84.9792 ENERGY: 434 444.7143 1175.5778 909.4699 68.2808 -77477.8199 6132.3777 0.0000 0.0000 16267.4244 -52479.9751 338.4031 -69.7900 -61.4664 240990.2116 -69.7900 -61.4664 ENERGY: 435 443.8711 1187.7028 908.4331 64.9490 -77495.3042 6119.5856 0.0000 0.0000 16289.7053 -52481.0573 338.8666 -46.2965 -40.8053 240990.2116 -46.2965 -40.8053 ENERGY: 436 440.9526 1193.0678 904.6773 63.2048 -77500.4465 6110.5106 0.0000 0.0000 16305.7868 -52482.2467 339.2011 -31.8041 -27.1066 240990.2116 -31.8041 -27.1066 ENERGY: 437 436.9459 1198.4639 899.7549 63.6530 -77487.3764 6107.4110 0.0000 0.0000 16298.5579 -52482.5899 339.0508 -26.0062 -19.1541 240990.2116 -26.0062 -19.1541 ENERGY: 438 428.1249 1210.0624 895.6268 65.8170 -77454.4093 6110.4432 0.0000 0.0000 16262.4829 -52481.8521 338.3003 -24.1664 -13.2506 240990.2116 -24.1664 -13.2506 ENERGY: 439 413.7813 1222.9459 893.5965 68.5506 -77404.9361 6117.5262 0.0000 0.0000 16207.9566 -52480.5790 337.1660 -21.3043 -6.8040 240990.2116 -21.3043 -6.8040 TIMING: 440 CPU: 80.1132, 0.17157/step Wall: 80.1132, 0.17157/step, 0.00285949 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 400.9814 1224.9184 893.5927 70.7763 -77348.0938 6125.3721 0.0000 0.0000 16152.6960 -52479.7569 336.0165 -16.5755 -0.6842 240990.2116 -16.5755 -0.6842 ENERGY: 441 398.3741 1212.1414 894.6829 71.9281 -77296.5544 6131.4246 0.0000 0.0000 16108.3104 -52479.6930 335.0931 -11.6668 4.0953 240990.2116 -11.6668 4.0953 ENERGY: 442 405.7349 1195.6207 896.0359 72.0082 -77261.7593 6136.1893 0.0000 0.0000 16076.5266 -52479.6437 334.4320 -2.4593 12.7753 240990.2116 -2.4593 12.7753 ENERGY: 443 412.8210 1190.0725 897.1147 71.3710 -77249.7583 6141.5910 0.0000 0.0000 16057.5457 -52479.2424 334.0371 19.2776 34.0936 240990.2116 19.2776 34.0936 ENERGY: 444 409.9074 1199.7990 897.4613 70.4001 -77260.0808 6148.0440 0.0000 0.0000 16055.5239 -52478.9450 333.9950 57.4333 70.7951 240990.2116 57.4333 70.7951 ENERGY: 445 397.7720 1215.1258 896.7007 69.3224 -77287.5220 6155.3799 0.0000 0.0000 16074.1522 -52479.0691 334.3826 106.9696 116.8421 240990.2116 106.9696 116.8421 ENERGY: 446 386.1166 1220.5119 894.7653 68.2438 -77324.7907 6164.3530 0.0000 0.0000 16111.0361 -52479.7640 335.1498 156.0871 161.3946 240990.2116 156.0871 161.3946 ENERGY: 447 383.2426 1208.4565 892.0238 67.3225 -77363.8781 6175.9887 0.0000 0.0000 16155.9308 -52480.9132 336.0838 194.3370 195.8986 240990.2116 194.3370 195.8986 ENERGY: 448 388.3511 1187.5528 889.0862 66.8759 -77397.5103 6191.3281 0.0000 0.0000 16192.2950 -52482.0212 336.8402 217.9419 219.3118 240990.2116 217.9419 219.3118 ENERGY: 449 393.5007 1175.2182 886.5163 67.1499 -77420.5935 6211.1830 0.0000 0.0000 16204.7586 -52482.2668 337.0995 232.4903 237.4710 240990.2116 232.4903 237.4710 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 392.1170 1180.3620 884.6886 67.9718 -77431.5483 6234.1088 0.0000 0.0000 16191.0194 -52481.2808 336.8137 245.8564 255.8538 240990.2116 245.8564 255.8538 ENERGY: 451 385.0681 1193.1300 883.6979 68.9600 -77432.4044 6255.8294 0.0000 0.0000 16165.7851 -52479.9340 336.2888 261.0366 274.4176 240990.2116 261.0366 274.4176 ENERGY: 452 379.1281 1195.3690 883.4113 70.0950 -77426.9107 6272.1437 0.0000 0.0000 16146.9237 -52479.8400 335.8964 275.0949 289.3047 240990.2116 275.0949 289.3047 ENERGY: 453 380.7656 1182.3135 883.7365 71.6488 -77417.5648 6281.8510 0.0000 0.0000 16136.3026 -52480.9468 335.6754 284.3509 298.5685 240990.2116 284.3509 298.5685 ENERGY: 454 391.0651 1166.7341 884.9200 73.4997 -77404.9705 6286.3539 0.0000 0.0000 16120.8530 -52481.5447 335.3541 289.0205 303.1793 240990.2116 289.0205 303.1793 ENERGY: 455 404.7464 1160.7115 887.5146 74.9076 -77389.4821 6287.4490 0.0000 0.0000 16093.3640 -52480.7889 334.7822 291.0861 304.7785 240990.2116 291.0861 304.7785 ENERGY: 456 413.3271 1163.4513 891.8198 75.0829 -77373.3316 6286.3629 0.0000 0.0000 16063.5636 -52479.7240 334.1623 291.8915 303.5701 240990.2116 291.8915 303.5701 ENERGY: 457 411.0974 1168.2278 897.2428 73.8201 -77360.6277 6284.4106 0.0000 0.0000 16046.3747 -52479.4543 333.8047 290.1162 298.8522 240990.2116 290.1162 298.8522 ENERGY: 458 399.8748 1172.9725 902.4309 71.5867 -77355.5239 6282.6104 0.0000 0.0000 16046.0233 -52480.0253 333.7974 282.7902 288.8581 240990.2116 282.7902 288.8581 ENERGY: 459 387.5513 1180.3878 906.0454 69.1696 -77359.6075 6280.7676 0.0000 0.0000 16055.1044 -52480.5814 333.9863 267.9384 272.7161 240990.2116 267.9384 272.7161 TIMING: 460 CPU: 83.5455, 0.171615/step Wall: 83.5455, 0.171615/step, 0.00190683 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 381.3422 1190.0209 907.2294 67.3400 -77370.4823 6277.7471 0.0000 0.0000 16066.2595 -52480.5432 334.2184 248.8188 253.8709 240990.2116 248.8188 253.8709 ENERGY: 461 382.8559 1194.7168 905.7805 66.6969 -77382.4362 6272.2075 0.0000 0.0000 16079.8249 -52480.3537 334.5006 234.0697 240.2449 240990.2116 234.0697 240.2449 ENERGY: 462 389.5479 1187.5297 902.4150 67.4367 -77389.0469 6263.3107 0.0000 0.0000 16098.1055 -52480.7013 334.8808 232.1631 240.5726 240990.2116 232.1631 240.5726 ENERGY: 463 398.9536 1170.6211 898.4759 69.0915 -77386.1224 6251.0256 0.0000 0.0000 16116.5506 -52481.4040 335.2646 247.8837 259.2345 240990.2116 247.8837 259.2345 ENERGY: 464 409.6395 1154.6204 895.0053 70.7189 -77373.2656 6235.5732 0.0000 0.0000 16126.1089 -52481.5993 335.4634 278.5699 292.8956 240990.2116 278.5699 292.8956 ENERGY: 465 419.1598 1147.8998 892.4198 71.5395 -77353.4644 6216.7509 0.0000 0.0000 16124.7726 -52480.9220 335.4356 315.8384 331.1208 240990.2116 315.8384 331.1208 ENERGY: 466 424.2586 1147.8944 891.0437 71.3224 -77331.4196 6195.1349 0.0000 0.0000 16121.5230 -52480.2426 335.3680 348.3068 361.7201 240990.2116 348.3068 361.7201 ENERGY: 467 424.2341 1146.4330 891.2703 70.2277 -77311.6854 6174.2186 0.0000 0.0000 16124.8251 -52480.4765 335.4367 366.7530 377.1561 240990.2116 366.7530 377.1561 ENERGY: 468 421.8300 1142.3955 892.9907 68.5567 -77297.4656 6159.2028 0.0000 0.0000 16131.3032 -52481.1868 335.5714 367.9983 375.9700 240990.2116 367.9983 375.9700 ENERGY: 469 419.0358 1143.1881 895.3010 66.6665 -77290.3896 6153.8442 0.0000 0.0000 16131.0304 -52481.3235 335.5658 353.6394 360.8972 240990.2116 353.6394 360.8972 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 413.9002 1153.6145 897.0007 64.8693 -77290.4738 6158.7994 0.0000 0.0000 16121.6400 -52480.6496 335.3704 329.7714 337.5499 240990.2116 329.7714 337.5499 ENERGY: 471 404.1925 1167.9980 897.4398 63.2689 -77296.3910 6171.7986 0.0000 0.0000 16111.6918 -52480.0013 335.1635 303.1969 311.5122 240990.2116 303.1969 311.5122 ENERGY: 472 393.5751 1174.7603 896.9403 61.7549 -77305.9601 6189.2397 0.0000 0.0000 16109.5455 -52480.1443 335.1188 277.0902 285.5172 240990.2116 277.0902 285.5172 ENERGY: 473 390.7808 1167.7912 896.4829 60.2920 -77317.1857 6208.3049 0.0000 0.0000 16112.6116 -52480.9222 335.1826 251.6243 260.1945 240990.2116 251.6243 260.1945 ENERGY: 474 400.3834 1152.4113 897.0493 59.2119 -77329.3410 6228.4396 0.0000 0.0000 16110.6335 -52481.2121 335.1415 229.6726 238.9460 240990.2116 229.6726 238.9460 ENERGY: 475 415.6112 1138.2232 899.1255 59.0498 -77343.3261 6250.2179 0.0000 0.0000 16100.6260 -52480.4726 334.9333 218.3621 228.6712 240990.2116 218.3621 228.6712 ENERGY: 476 423.6503 1128.6336 902.4845 60.0967 -77360.3418 6272.8190 0.0000 0.0000 16092.7651 -52479.8925 334.7698 223.8086 234.6072 240990.2116 223.8086 234.6072 ENERGY: 477 419.1136 1122.8669 906.3783 62.2428 -77380.2367 6294.0193 0.0000 0.0000 16095.0665 -52480.5492 334.8176 244.6425 255.2361 240990.2116 244.6425 255.2361 ENERGY: 478 409.2029 1123.0800 910.1171 65.1934 -77401.1757 6312.1333 0.0000 0.0000 16099.9772 -52481.4718 334.9198 273.3168 283.4395 240990.2116 273.3168 283.4395 ENERGY: 479 403.3802 1131.4655 913.3592 68.6632 -77420.9213 6326.4435 0.0000 0.0000 16096.5417 -52481.0681 334.8483 302.6345 311.8125 240990.2116 302.6345 311.8125 TIMING: 480 CPU: 86.9944, 0.172443/step Wall: 86.9944, 0.172443/step, 0.000958018 hours remaining, 20288 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 401.2422 1142.4866 915.7349 72.3245 -77437.5407 6335.6189 0.0000 0.0000 16090.3966 -52479.7370 334.7205 329.1190 336.5023 240990.2116 329.1190 336.5023 ENERGY: 481 395.2147 1145.4442 916.5844 75.7053 -77448.6651 6337.8473 0.0000 0.0000 16098.3158 -52479.5533 334.8852 351.8449 357.1331 240990.2116 351.8449 357.1331 ENERGY: 482 383.6386 1137.6549 915.4710 78.2516 -77451.0790 6332.9249 0.0000 0.0000 16121.8644 -52481.2736 335.3751 369.2213 374.2741 240990.2116 369.2213 374.2741 ENERGY: 483 374.6344 1130.9945 912.8652 79.4732 -77442.2948 6323.6219 0.0000 0.0000 16137.6664 -52483.0392 335.7038 381.0750 388.7344 240990.2116 381.0750 388.7344 ENERGY: 484 374.9316 1140.0604 910.0616 79.0644 -77422.7641 6314.0686 0.0000 0.0000 16122.0622 -52482.5152 335.3792 390.2496 402.7565 240990.2116 390.2496 402.7565 ENERGY: 485 380.4663 1163.2419 908.2423 77.0035 -77396.2626 6305.5634 0.0000 0.0000 16081.6742 -52480.0710 334.5390 400.9477 417.2778 240990.2116 400.9477 417.2778 ENERGY: 486 382.9432 1181.4718 907.6421 73.6636 -77368.2901 6296.2182 0.0000 0.0000 16047.7141 -52478.6372 333.8326 412.7124 429.4962 240990.2116 412.7124 429.4962 ENERGY: 487 382.3721 1180.0098 907.7847 69.8825 -77343.4488 6284.9776 0.0000 0.0000 16038.8226 -52479.5995 333.6476 419.6238 434.7214 240990.2116 419.6238 434.7214 ENERGY: 488 386.1258 1164.3822 908.3756 66.6455 -77323.9697 6273.7792 0.0000 0.0000 16043.6962 -52480.9654 333.7490 416.7038 429.7520 240990.2116 416.7038 429.7520 ENERGY: 489 395.5687 1149.9609 909.6035 64.4160 -77310.4837 6265.2567 0.0000 0.0000 16044.8089 -52480.8690 333.7721 404.0724 415.4800 240990.2116 404.0724 415.4800 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 401.2274 1144.3715 911.6856 62.9956 -77303.1219 6260.1609 0.0000 0.0000 16042.5804 -52480.1004 333.7258 386.5697 396.3140