128 250 MHZ IP27 Processors Info: NAMD 2.5b1 for Origin2000-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.5b1 Origin2000-MPI 1 aegir jphillip Info: Running on 1 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 13440 kB of memory in use. Info: Entering startup phase 1 with 13440 kB of memory in use. Info: Entering startup phase 2 with 16640 kB of memory in use. Info: Entering startup phase 3 with 16640 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 20352 kB of memory in use. Info: PME using 1 (max of 1 and 1) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 22464 kB of memory in use. Info: Entering startup phase 6 with 22464 kB of memory in use. Info: Entering startup phase 7 with 22464 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 24704 kB of memory in use. Info: Finished startup with 33056 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 -72142.3827 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 -72722.3045 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 -74736.9987 4408.5955 0.0000 0.0000 15585.3013 -52485.1580 324.2132 -2361.1588 -2336.1483 240990.2116 -2361.1588 -2336.1483 ENERGY: 19 309.8567 1040.1394 909.0056 51.4731 -74799.3021 4555.5709 0.0000 0.0000 15452.3439 -52480.9124 321.4474 -2217.5349 -2185.3974 240990.2116 -2217.5349 -2185.3974 TIMING: 20 CPU: 86.3672, 4.09745/step Wall: 86.3672, 4.09745/step, 0.546327 hours remaining, 53440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 307.0829 1112.4940 914.2133 51.4044 -74871.0190 4704.5806 0.0000 0.0000 15306.0070 -52475.2369 318.4032 -2050.3535 -2024.5667 240990.2116 -2050.3535 -2024.5667 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5967 4850.6643 0.0000 0.0000 15228.4260 -52472.2425 316.7893 -1881.4988 -1868.8771 240990.2116 -1881.4988 -1868.8771 ENERGY: 22 359.2693 1050.6983 915.2429 55.8746 -75107.7695 4991.1973 0.0000 0.0000 15260.1320 -52475.3550 317.4489 -1717.2367 -1713.3667 240990.2116 -1717.2367 -1713.3667 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9908 5125.7697 0.0000 0.0000 15356.5393 -52482.0514 319.4544 -1555.2595 -1550.8865 240990.2116 -1555.2595 -1550.8865 ENERGY: 24 340.2677 1005.2287 911.8201 61.3797 -75484.2887 5254.8815 0.0000 0.0000 15425.7553 -52484.9557 320.8943 -1400.1243 -1390.9207 240990.2116 -1400.1243 -1390.9207 ENERGY: 25 338.9630 1096.6758 913.5353 63.9374 -75700.2304 5378.1398 0.0000 0.0000 15428.5436 -52480.4355 320.9523 -1262.0848 -1252.0060 240990.2116 -1262.0848 -1252.0060 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5112 5493.4817 0.0000 0.0000 15425.3851 -52474.0199 320.8866 -1145.0672 -1141.0000 240990.2116 -1145.0672 -1141.0000 ENERGY: 27 363.8986 1180.4141 921.4045 68.7138 -76109.4396 5599.1165 0.0000 0.0000 15501.6725 -52474.2196 322.4736 -1045.5414 -1047.8543 240990.2116 -1045.5414 -1047.8543 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3741 5695.9582 0.0000 0.0000 15654.3242 -52481.8642 325.6491 -960.8291 -961.6723 240990.2116 -960.8291 -961.6723 ENERGY: 29 310.1963 1050.5200 925.4630 70.5640 -76412.9790 5786.8572 0.0000 0.0000 15780.8058 -52488.5727 328.2802 -894.7535 -885.2791 240990.2116 -894.7535 -885.2791 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 305.6192 1067.1700 925.0941 69.4952 -76519.6368 5873.4626 0.0000 0.0000 15792.4196 -52486.3760 328.5218 -848.6581 -828.3050 240990.2116 -848.6581 -828.3050 ENERGY: 31 328.8895 1135.9340 923.1356 67.0784 -76607.8134 5955.0206 0.0000 0.0000 15720.1499 -52477.6054 327.0184 -812.4026 -790.1193 240990.2116 -812.4026 -790.1193 ENERGY: 32 349.2859 1173.6353 919.4882 63.7243 -76691.4579 6030.0395 0.0000 0.0000 15682.9731 -52472.3116 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 -77128.5060 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 -677.1728 -664.0119 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1799 6331.2730 0.0000 0.0000 15932.6981 -52475.6104 331.4400 -658.3265 -646.8615 240990.2116 -658.3265 -646.8615 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4689 6383.9144 0.0000 0.0000 15977.0227 -52476.6957 332.3620 -617.7374 -611.9358 240990.2116 -617.7374 -611.9358 ENERGY: 39 375.9354 1102.2935 898.7986 55.5105 -77422.0564 6436.8122 0.0000 0.0000 16069.6360 -52483.0701 334.2886 -562.7318 -558.1929 240990.2116 -562.7318 -558.1929 TIMING: 40 CPU: 168.64, 4.11365/step Wall: 168.64, 4.11365/step, 0.525633 hours remaining, 53696 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 -501.7307 -490.4917 240990.2116 -501.7307 -490.4917 ENERGY: 41 398.4544 1030.5749 895.5181 56.8212 -77503.9932 6544.7175 0.0000 0.0000 16093.8335 -52484.0735 334.7920 -433.2797 -412.9881 240990.2116 -433.2797 -412.9881 ENERGY: 42 413.2104 1075.9623 897.9814 57.0519 -77524.8831 6592.7104 0.0000 0.0000 16009.9875 -52477.9792 333.0478 -351.8528 -328.6879 240990.2116 -351.8528 -328.6879 ENERGY: 43 411.5783 1114.3571 900.9300 57.0052 -77547.0334 6630.8748 0.0000 0.0000 15957.4318 -52474.8562 331.9545 -262.8338 -245.1892 240990.2116 -262.8338 -245.1892 ENERGY: 44 399.9345 1101.5173 902.7594 56.7101 -77575.8231 6657.5970 0.0000 0.0000 15980.3873 -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 6679.0753 0.0000 0.0000 16044.1065 -52476.5889 333.7575 -130.7802 -120.5479 240990.2116 -130.7802 -120.5479 Load balancing step 0 starting at 226.456134 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to -1=1.01 dCurOverload=1 max=189.999 avg=189.999 Info: Refinement at overLoad=1.02 Info: min = 189.999 processor 0 Info: max = 189.999 processor 0 Info: total = 189.999 average = 189.999 Alg7 finish time: 0.064764. Info: Initial time: 1 CPUs 4.10683 s/step 23.7664 days/ns 53888 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 -52477.6184 334.2718 -146.2266 -138.9751 240990.2116 -146.2266 -138.9751 ENERGY: 51 353.1196 1085.0695 913.1889 63.3490 -77673.1212 6648.0827 0.0000 0.0000 16128.9440 -52481.3676 335.5224 -149.9146 -140.9580 240990.2116 -149.9146 -140.9580 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7671 6630.3837 0.0000 0.0000 16173.0558 -52483.7300 336.4400 -134.3702 -119.6393 240990.2116 -134.3702 -119.6393 ENERGY: 53 349.6319 1061.2560 911.7720 60.3753 -77646.9607 6613.8347 0.0000 0.0000 16167.9174 -52482.1734 336.3331 -101.1690 -82.4618 240990.2116 -101.1690 -82.4618 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9866 6597.1811 0.0000 0.0000 16134.3986 -52478.3921 335.6358 -59.4736 -42.4798 240990.2116 -59.4736 -42.4798 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5871 -52476.4935 335.4317 -18.4551 -7.1701 240990.2116 -18.4551 -7.1701 ENERGY: 56 382.5347 1094.9668 906.6678 55.6669 -77642.5681 6559.5739 0.0000 0.0000 16164.5283 -52478.6296 336.2626 13.7007 20.6230 240990.2116 13.7007 20.6230 ENERGY: 57 367.2736 1069.9175 906.9554 55.6944 -77649.3016 6541.4899 0.0000 0.0000 16225.8026 -52482.1682 337.5373 28.8216 35.6503 240990.2116 28.8216 35.6503 ENERGY: 58 354.7657 1071.8503 909.4644 56.7746 -77663.5798 6526.8082 0.0000 0.0000 16261.0648 -52482.8518 338.2708 19.2996 28.0737 240990.2116 19.2996 28.0737 ENERGY: 59 356.7072 1099.7777 912.9111 58.6999 -77685.1254 6515.3067 0.0000 0.0000 16261.6992 -52480.0236 338.2840 -16.4677 -7.7766 240990.2116 -16.4677 -7.7766 TIMING: 60 CPU: 250.953, 4.11565/step Wall: 250.953, 4.11565/step, 0.503024 hours remaining, 54080 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 -52477.3313 338.3949 -69.0801 -63.5544 240990.2116 -69.0801 -63.5544 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3886 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 16405.9770 -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 6508.1069 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 16227.5859 -52482.6294 337.5744 -36.7735 -26.1544 240990.2116 -36.7735 -26.1544 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9245 -52481.2884 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 16118.2120 -52477.8995 335.2991 72.2625 84.5544 240990.2116 72.2625 84.5544 ENERGY: 71 373.9316 1175.5243 923.6876 56.7461 -77601.5177 6507.1367 0.0000 0.0000 16088.3219 -52476.1695 334.6773 118.4828 127.4816 240990.2116 118.4828 127.4816 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5411 6505.7668 0.0000 0.0000 16114.6420 -52477.4851 335.2249 151.2445 155.4819 240990.2116 151.2445 155.4819 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9366 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3644 240990.2116 161.2384 163.3644 ENERGY: 74 387.9675 1106.8168 915.7373 64.5202 -77713.3562 6510.7339 0.0000 0.0000 16245.7312 -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 16288.5203 -52482.2223 338.8420 124.3904 135.4509 240990.2116 124.3904 135.4509 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8563 6517.8709 0.0000 0.0000 16302.0406 -52482.0234 339.1232 94.8431 110.3230 240990.2116 94.8431 110.3230 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5515 6513.2750 0.0000 0.0000 16290.9446 -52481.3169 338.8924 61.4426 76.9981 240990.2116 61.4426 76.9981 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3956 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1871 36.4396 240990.2116 24.1871 36.4396 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0986 6488.8558 0.0000 0.0000 16250.0519 -52479.2867 338.0417 -10.5291 -1.7790 240990.2116 -10.5291 -1.7790 TIMING: 80 CPU: 333.192, 4.11194/step Wall: 333.192, 4.11194/step, 0.479727 hours remaining, 54144 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 360.5217 1151.9700 911.4447 62.1148 -77686.7047 6473.9131 0.0000 0.0000 16246.4229 -52480.3175 337.9662 -33.0158 -25.0678 240990.2116 -33.0158 -25.0678 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1062 6459.4713 0.0000 0.0000 16240.5309 -52482.1520 337.8437 -40.5944 -30.5881 240990.2116 -40.5944 -30.5881 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6832 6446.1512 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4439 -27.2920 240990.2116 -39.4439 -27.2920 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7207 -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 -17.2085 240990.2116 -27.1224 -17.2085 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6832 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 -10.5026 -2.8185 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5544 6395.3271 0.0000 0.0000 16233.1964 -52481.3791 337.6911 8.3570 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 15.3306 29.8226 240990.2116 15.3306 29.8226 ENERGY: 89 384.1403 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 16207.6553 -52476.4039 337.1598 10.9058 19.1717 240990.2116 10.9058 19.1717 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9841 6367.2689 0.0000 0.0000 16225.7011 -52479.1282 337.5352 22.6966 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 16256.5052 -52482.6813 338.1760 35.2635 41.2413 240990.2116 35.2635 41.2413 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7852 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2315 50.2633 240990.2116 40.2315 50.2633 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6241 6393.8371 0.0000 0.0000 16211.1925 -52479.3387 337.2333 37.3863 50.1394 240990.2116 37.3863 50.1394 ENERGY: 95 393.2111 1158.3765 896.6798 58.9885 -77571.6955 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 16188.4770 -52478.1901 336.7608 14.2797 22.5108 240990.2116 14.2797 22.5108 ENERGY: 97 392.0560 1108.3808 902.4610 65.0753 -77607.1882 6434.1154 0.0000 0.0000 16223.5909 -52481.5090 337.4913 -15.3699 -8.0639 240990.2116 -15.3699 -8.0639 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2541 6443.3701 0.0000 0.0000 16240.1559 -52482.9436 337.8359 -57.4697 -47.2070 240990.2116 -57.4697 -47.2070 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3333 6451.2853 0.0000 0.0000 16217.8073 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 -97.1733 -82.6806 Load balancing step 1 starting at 432.273321 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to -1=1.01 dCurOverload=1 max=190.354 avg=190.354 Info: Refinement at overLoad=1.02 Info: min = 190.354 processor 0 Info: max = 190.354 processor 0 Info: total = 190.354 average = 190.354 TIMING: 100 CPU: 415.628, 4.12181/step Wall: 415.628, 4.12181/step, 0.457979 hours remaining, 54304 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 16176.7829 -52479.2282 336.5175 -118.2227 -102.7769 240990.2116 -118.2227 -102.7769 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5271 6463.3493 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7442 -108.6591 240990.2116 -120.7442 -108.6591 ENERGY: 102 390.1598 1162.7635 907.4942 67.6798 -77605.9101 6464.3259 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4225 -110.4664 240990.2116 -118.4225 -110.4664 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0016 6460.5856 0.0000 0.0000 16121.4898 -52480.8205 335.3673 -121.0432 -113.6106 240990.2116 -121.0432 -113.6106 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5199 6452.8823 0.0000 0.0000 16100.7748 -52480.5475 334.9364 -123.4266 -112.8310 240990.2116 -123.4266 -112.8310 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9863 6441.9509 0.0000 0.0000 16073.4521 -52480.1555 334.3680 -116.8234 -102.4680 240990.2116 -116.8234 -102.4680 ENERGY: 106 403.6050 1146.8431 906.3585 55.4419 -77463.7273 6427.1483 0.0000 0.0000 16044.3943 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 -103.4937 -88.0084 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1687 6407.9754 0.0000 0.0000 16017.7257 -52479.1766 333.2087 -93.0228 -79.8239 240990.2116 -93.0228 -79.8239 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2872 6384.9924 0.0000 0.0000 16003.2963 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 -90.5147 -80.1987 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4675 6359.3772 0.0000 0.0000 16012.4251 -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 -77352.7912 6333.3760 0.0000 0.0000 16042.0030 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 -83.6153 -73.5985 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0385 6309.9844 0.0000 0.0000 16073.2133 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 -69.8288 -59.0422 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8187 6291.3227 0.0000 0.0000 16094.2132 -52479.7567 334.7999 -54.6198 -45.3232 240990.2116 -54.6198 -45.3232 ENERGY: 113 378.8595 1164.9400 907.2799 62.2919 -77387.2196 6277.9620 0.0000 0.0000 16117.5977 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 -42.1854 -36.6226 ENERGY: 114 386.5697 1146.7218 905.2278 62.8818 -77411.7062 6268.8409 0.0000 0.0000 16162.6885 -52478.7758 336.2243 -33.8518 -31.1138 240990.2116 -33.8518 -31.1138 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1207 6261.6426 0.0000 0.0000 16222.3864 -52481.4173 337.4662 -33.4293 -29.7784 240990.2116 -33.4293 -29.7784 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0958 6254.6193 0.0000 0.0000 16260.9116 -52483.5367 338.2676 -47.0008 -39.5588 240990.2116 -47.0008 -39.5588 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6927 6247.9541 0.0000 0.0000 16249.7777 -52482.6355 338.0360 -77.0480 -65.4043 240990.2116 -77.0480 -65.4043 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5358 6242.2407 0.0000 0.0000 16201.3830 -52479.5526 337.0293 -115.6403 -102.3015 240990.2116 -115.6403 -102.3015 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8841 6237.2764 0.0000 0.0000 16157.5721 -52477.7054 336.1179 -150.1807 -137.4703 240990.2116 -150.1807 -137.4703 TIMING: 120 CPU: 497.767, 4.10693/step Wall: 497.767, 4.10693/step, 0.433509 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 395.6459 1180.8451 888.6438 67.2329 -77387.9650 6233.1637 0.0000 0.0000 16143.4564 -52478.9773 335.8243 -172.2816 -160.5635 240990.2116 -172.2816 -160.5635 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9897 6230.7962 0.0000 0.0000 16142.2844 -52481.4033 335.7999 -182.8331 -170.3515 240990.2116 -182.8331 -170.3515 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3218 6231.0717 0.0000 0.0000 16122.2246 -52481.5812 335.3826 -183.9320 -169.7054 240990.2116 -183.9320 -169.7054 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3616 6234.5612 0.0000 0.0000 16080.1771 -52479.2729 334.5079 -171.6146 -156.8209 240990.2116 -171.6146 -156.8209 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8007 6240.9909 0.0000 0.0000 16046.3201 -52477.3801 333.8036 -138.3047 -126.1118 240990.2116 -138.3047 -126.1118 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0838 6248.4003 0.0000 0.0000 16045.1303 -52478.3099 333.7788 -87.6862 -79.4322 240990.2116 -87.6862 -79.4322 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3800 6254.3156 0.0000 0.0000 16064.0608 -52480.7859 334.1726 -34.6474 -28.9590 240990.2116 -34.6474 -28.9590 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8355 6257.7625 0.0000 0.0000 16070.4105 -52481.6400 334.3047 6.8041 13.2256 240990.2116 6.8041 13.2256 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6267 6258.8160 0.0000 0.0000 16052.9960 -52480.0703 333.9425 35.6664 44.3461 240990.2116 35.6664 44.3461 ENERGY: 129 393.4511 1145.2910 907.6788 74.5162 -77289.1948 6257.0568 0.0000 0.0000 16032.8168 -52478.3841 333.5227 57.1924 66.8432 240990.2116 57.1924 66.8432 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 385.3231 1156.6450 909.8113 73.0014 -77288.2703 6252.0166 0.0000 0.0000 16032.7907 -52478.6823 333.5221 70.4172 79.6181 240990.2116 70.4172 79.6181 ENERGY: 131 373.8563 1149.9006 911.3046 70.6238 -77279.9621 6244.6805 0.0000 0.0000 16049.3128 -52480.2836 333.8658 67.3622 76.3262 240990.2116 67.3622 76.3262 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3056 6236.9246 0.0000 0.0000 16060.2268 -52481.0515 334.0929 41.2552 51.7221 240990.2116 41.2552 51.7221 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6056 6229.6939 0.0000 0.0000 16053.0508 -52480.3764 333.9436 -5.3034 7.8543 240990.2116 -5.3034 7.8543 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0461 6223.0386 0.0000 0.0000 16035.9461 -52479.2112 333.5878 -60.6319 -46.1281 240990.2116 -60.6319 -46.1281 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2795 6217.3870 0.0000 0.0000 16025.1763 -52478.6287 333.3637 -112.9661 -100.1674 240990.2116 -112.9661 -100.1674 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4601 6213.6074 0.0000 0.0000 16029.7692 -52478.8842 333.4593 -155.7192 -147.1270 240990.2116 -155.7192 -147.1270 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0383 6211.6384 0.0000 0.0000 16045.9886 -52479.8331 333.7967 -187.4513 -182.3989 240990.2116 -187.4513 -182.3989 ENERGY: 138 379.8108 1121.4810 907.9229 64.0641 -77224.3400 6210.0655 0.0000 0.0000 16060.1616 -52480.8340 334.0915 -206.4381 -201.6954 240990.2116 -206.4381 -201.6954 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5196 6207.5951 0.0000 0.0000 16058.3230 -52480.9932 334.0533 -209.5479 -202.1998 240990.2116 -209.5479 -202.1998 TIMING: 140 CPU: 583.246, 4.27393/step Wall: 583.246, 4.27393/step, 0.427393 hours remaining, 54304 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 912.0816 70.6689 -77206.3577 6204.3606 0.0000 0.0000 16038.9675 -52479.9327 333.6506 -195.0889 -185.2424 240990.2116 -195.0889 -185.2424 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9070 6201.0668 0.0000 0.0000 16017.8988 -52478.4449 333.2123 -166.8225 -156.9571 240990.2116 -166.8225 -156.9571 ENERGY: 142 370.3913 1151.1328 907.9695 71.9309 -77193.5511 6197.7064 0.0000 0.0000 16016.3433 -52478.0768 333.1800 -132.2592 -124.1571 240990.2116 -132.2592 -124.1571 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3516 6194.2696 0.0000 0.0000 16038.6224 -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 -47.8795 240990.2116 -59.7183 -47.8795 ENERGY: 145 378.4061 1095.6875 898.4335 63.1949 -77162.6907 6190.8491 0.0000 0.0000 16053.3043 -52482.8152 333.9489 -17.3710 -0.9151 240990.2116 -17.3710 -0.9151 ENERGY: 146 376.8638 1121.6076 898.7195 61.9498 -77134.7562 6191.3619 0.0000 0.0000 16003.1746 -52481.0791 332.9060 29.2378 47.0324 240990.2116 29.2378 47.0324 ENERGY: 147 382.8582 1145.7270 900.3333 62.3050 -77095.8274 6191.1482 0.0000 0.0000 15934.7877 -52478.6680 331.4834 73.3088 88.3060 240990.2116 73.3088 88.3060 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4299 6187.8896 0.0000 0.0000 15881.8582 -52477.7984 330.3824 107.7099 117.8049 240990.2116 107.7099 117.8049 ENERGY: 149 398.3394 1122.8259 904.1516 65.2070 -77006.9839 6180.9466 0.0000 0.0000 15856.5015 -52479.0121 329.8549 125.7307 132.9568 240990.2116 125.7307 132.9568 Info: Benchmark time: 1 CPUs 4.17447 s/step 24.1578 days/ns 54304 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 395.2448 1112.3126 905.0230 66.2387 -76974.5726 6172.4097 0.0000 0.0000 15842.9961 -52480.3476 329.5739 124.2925 131.7518 240990.2116 124.2925 131.7518 ENERGY: 151 389.6070 1130.0802 904.6694 66.7008 -76959.8465 6165.4049 0.0000 0.0000 15823.5881 -52479.7963 329.1702 102.1323 111.0888 240990.2116 102.1323 111.0888 ENERGY: 152 387.3080 1162.1924 903.2429 66.6913 -76964.1815 6161.0460 0.0000 0.0000 15805.8669 -52477.8340 328.8016 60.9459 69.7875 240990.2116 60.9459 69.7875 ENERGY: 153 386.5977 1176.6568 901.6016 66.1807 -76982.4493 6158.3046 0.0000 0.0000 15816.0224 -52477.0855 329.0128 5.9502 13.0192 240990.2116 5.9502 13.0192 ENERGY: 154 382.3049 1156.7564 900.9305 65.1308 -77004.0324 6155.8978 0.0000 0.0000 15863.9723 -52479.0396 330.0103 -53.7149 -47.2848 240990.2116 -53.7149 -47.2848 ENERGY: 155 375.1716 1118.3407 901.9644 63.7772 -77017.4328 6153.2676 0.0000 0.0000 15922.6400 -52482.2714 331.2307 -107.0198 -98.1021 240990.2116 -107.0198 -98.1021 ENERGY: 156 372.4201 1094.0922 904.6232 62.6321 -77015.5638 6150.0217 0.0000 0.0000 15948.0782 -52483.6962 331.7599 -143.4888 -130.3489 240990.2116 -143.4888 -130.3489 ENERGY: 157 378.1529 1102.4214 908.1665 62.1256 -76998.6212 6145.2079 0.0000 0.0000 15920.4907 -52482.0561 331.1860 -156.6309 -140.7760 240990.2116 -156.6309 -140.7760 ENERGY: 158 386.7474 1131.8989 911.6473 62.3172 -76972.2551 6138.4958 0.0000 0.0000 15862.0528 -52479.0957 329.9704 -143.1651 -128.7016 240990.2116 -143.1651 -128.7016 ENERGY: 159 388.8474 1156.0481 914.4444 63.0021 -76943.9907 6130.7672 0.0000 0.0000 15813.3591 -52477.5224 328.9574 -106.0436 -95.8097 240990.2116 -106.0436 -95.8097 TIMING: 160 CPU: 665.463, 4.11085/step Wall: 665.463, 4.11085/step, 0.388247 hours remaining, 54304 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 916.5408 63.9694 -76920.6093 6122.9054 0.0000 0.0000 15796.7958 -52478.0750 328.6129 -55.5193 -49.4843 240990.2116 -55.5193 -49.4843 ENERGY: 161 374.0470 1149.5150 918.3704 65.1002 -76906.5942 6114.9963 0.0000 0.0000 15804.9631 -52479.6021 328.7828 -6.2344 -1.6074 240990.2116 -6.2344 -1.6074 ENERGY: 162 370.0997 1141.3069 920.4358 66.3067 -76903.0067 6108.2244 0.0000 0.0000 15816.0675 -52480.5658 329.0138 32.6524 39.1183 240990.2116 32.6524 39.1183 ENERGY: 163 368.8307 1147.4113 922.8556 67.4091 -76906.6740 6104.1868 0.0000 0.0000 15815.6500 -52480.3306 329.0051 60.2286 70.1818 240990.2116 60.2286 70.1818 ENERGY: 164 364.7324 1165.6751 925.1248 68.0713 -76910.7835 6101.9412 0.0000 0.0000 15805.5836 -52479.6552 328.7957 77.9553 90.5649 240990.2116 77.9553 90.5649 ENERGY: 165 358.0178 1182.6302 926.5004 67.9665 -76907.8983 6098.9174 0.0000 0.0000 15794.3738 -52479.4922 328.5625 84.5154 98.3791 240990.2116 84.5154 98.3791 ENERGY: 166 355.9637 1186.8157 926.5642 67.0366 -76894.1137 6093.6778 0.0000 0.0000 15784.2543 -52479.8014 328.3520 78.4781 92.7416 240990.2116 78.4781 92.7416 ENERGY: 167 363.4021 1179.2823 925.2654 65.4622 -76871.5832 6086.8846 0.0000 0.0000 15771.5752 -52479.7114 328.0882 62.0197 76.3378 240990.2116 62.0197 76.3378 ENERGY: 168 375.2132 1171.1376 922.6970 63.4667 -76847.5563 6079.1647 0.0000 0.0000 15756.8034 -52479.0737 327.7809 39.0831 52.7327 240990.2116 39.0831 52.7327 ENERGY: 169 381.5812 1171.8293 919.2174 61.4260 -76830.6318 6071.1129 0.0000 0.0000 15746.9707 -52478.4943 327.5764 12.0740 23.4970 240990.2116 12.0740 23.4970 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 379.1517 1179.4046 915.6925 60.1188 -76826.4475 6063.9854 0.0000 0.0000 15749.9363 -52478.1582 327.6381 -20.2812 -12.7287 240990.2116 -20.2812 -12.7287 ENERGY: 171 373.3627 1182.1859 913.1688 60.4384 -76835.8764 6057.9948 0.0000 0.0000 15770.5182 -52478.2074 328.0662 -63.5941 -59.8873 240990.2116 -63.5941 -59.8873 ENERGY: 172 370.1282 1170.9935 912.2313 62.6458 -76855.2987 6051.8824 0.0000 0.0000 15808.7011 -52478.7164 328.8605 -119.7798 -118.0608 240990.2116 -119.7798 -118.0608 ENERGY: 173 369.2006 1149.3893 912.7475 66.0093 -76879.1581 6045.2338 0.0000 0.0000 15856.6906 -52479.8870 329.8588 -181.9942 -178.5757 240990.2116 -181.9942 -178.5757 ENERGY: 174 367.4402 1132.3120 914.0315 69.1654 -76902.0980 6039.6915 0.0000 0.0000 15898.5031 -52480.9543 330.7286 -234.6575 -226.6336 240990.2116 -234.6575 -226.6336 ENERGY: 175 365.3736 1132.3477 915.2555 70.7597 -76920.9176 6036.1216 0.0000 0.0000 15920.2348 -52480.8247 331.1807 -265.2188 -252.7487 240990.2116 -265.2188 -252.7487 ENERGY: 176 366.4962 1144.5556 915.8552 70.0120 -76935.1770 6033.8495 0.0000 0.0000 15925.0320 -52479.3765 331.2805 -269.0421 -255.2594 240990.2116 -269.0421 -255.2594 ENERGY: 177 370.7601 1149.1160 915.7606 67.1824 -76946.5288 6032.2453 0.0000 0.0000 15933.3350 -52478.1295 331.4532 -246.5497 -235.0876 240990.2116 -246.5497 -235.0876 ENERGY: 178 373.0416 1134.8173 915.4391 63.6697 -76957.4041 6030.5560 0.0000 0.0000 15961.0641 -52478.8163 332.0300 -204.0357 -195.3039 240990.2116 -204.0357 -195.3039 ENERGY: 179 369.7473 1116.3363 915.4240 61.3444 -76970.0441 6027.7934 0.0000 0.0000 15998.6253 -52480.7734 332.8114 -151.3065 -143.4827 240990.2116 -151.3065 -143.4827 TIMING: 180 CPU: 747.58, 4.10586/step Wall: 747.58, 4.10586/step, 0.364965 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 363.9163 1119.8274 915.6640 61.4046 -76986.1828 6023.5506 0.0000 0.0000 16020.2022 -52481.6177 333.2603 -99.4869 -90.8871 240990.2116 -99.4869 -90.8871 ENERGY: 181 361.0527 1152.1586 915.5984 63.6881 -77006.3421 6018.8921 0.0000 0.0000 16014.5934 -52480.3588 333.1436 -55.4452 -46.5780 240990.2116 -55.4452 -46.5780 ENERGY: 182 361.6685 1192.4468 914.6905 66.9463 -77028.9958 6016.0861 0.0000 0.0000 15998.5936 -52478.5641 332.8108 -19.4157 -11.6569 240990.2116 -19.4157 -11.6569 ENERGY: 183 361.3455 1215.0501 912.9856 69.7030 -77050.5507 6016.8687 0.0000 0.0000 15996.1628 -52478.4350 332.7602 11.6787 18.4486 240990.2116 11.6787 18.4486 ENERGY: 184 357.9243 1213.8905 911.5371 71.0391 -77066.3189 6021.9831 0.0000 0.0000 16009.9696 -52479.9752 333.0474 41.0463 48.7475 240990.2116 41.0463 48.7475 ENERGY: 185 354.9524 1202.1094 911.9250 70.8395 -77073.0968 6031.7317 0.0000 0.0000 16020.3369 -52481.2020 333.2631 70.4325 81.2791 240990.2116 70.4325 81.2791 ENERGY: 186 356.0979 1193.5237 914.9730 69.5391 -77071.4933 6045.6838 0.0000 0.0000 16010.9812 -52480.6946 333.0684 101.0246 114.9919 240990.2116 101.0246 114.9919 ENERGY: 187 358.9043 1188.7023 920.1219 67.8151 -77066.0037 6062.4363 0.0000 0.0000 15988.8687 -52479.1552 332.6085 133.2225 147.9329 240990.2116 133.2225 147.9329 ENERGY: 188 358.0004 1179.9501 925.8150 66.3853 -77062.6072 6079.1603 0.0000 0.0000 15974.7109 -52478.5853 332.3139 162.5811 175.6032 240990.2116 162.5811 175.6032 ENERGY: 189 353.8468 1167.2168 930.0916 65.7368 -77065.0275 6092.1859 0.0000 0.0000 15976.2014 -52479.7481 332.3449 178.6858 189.2226 240990.2116 178.6858 189.2226 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 353.6212 1161.7451 931.1088 65.8598 -77072.2915 6099.8285 0.0000 0.0000 15979.3197 -52480.8083 332.4098 172.4709 181.7881 240990.2116 172.4709 181.7881 ENERGY: 191 361.4166 1169.2999 927.7944 66.3022 -77079.1869 6102.7422 0.0000 0.0000 15971.5879 -52480.0436 332.2490 144.6559 153.5451 240990.2116 144.6559 153.5451 ENERGY: 192 371.1870 1177.4996 920.6040 66.5640 -77079.7475 6102.2726 0.0000 0.0000 15962.9826 -52478.6377 332.0700 103.5132 111.6050 240990.2116 103.5132 111.6050 ENERGY: 193 373.5378 1169.7111 911.7114 66.5020 -77071.6873 6100.2192 0.0000 0.0000 15971.0982 -52478.9076 332.2388 58.1524 65.5255 240990.2116 58.1524 65.5255 ENERGY: 194 368.2437 1148.3410 904.1577 66.3840 -77058.2665 6098.5939 0.0000 0.0000 15991.7039 -52480.8424 332.6674 13.2988 21.6094 240990.2116 13.2988 21.6094 ENERGY: 195 365.0145 1134.9831 900.3673 66.5103 -77046.9891 6099.2576 0.0000 0.0000 15998.9593 -52481.8969 332.8184 -28.5093 -17.7563 240990.2116 -28.5093 -17.7563 ENERGY: 196 370.4653 1144.2015 901.0110 66.8101 -77046.0224 6103.8100 0.0000 0.0000 15979.4851 -52480.2394 332.4132 -60.6760 -48.0747 240990.2116 -60.6760 -48.0747 ENERGY: 197 379.4611 1163.4583 904.9240 66.8513 -77060.5203 6112.8103 0.0000 0.0000 15955.3930 -52477.6223 331.9121 -73.5642 -61.5386 240990.2116 -73.5642 -61.5386 ENERGY: 198 383.6358 1166.1432 909.8707 66.1996 -77089.9828 6124.9955 0.0000 0.0000 15961.9715 -52477.1664 332.0489 -63.1135 -53.8678 240990.2116 -63.1135 -53.8678 ENERGY: 199 384.4049 1142.3633 913.5882 64.8132 -77128.7183 6137.6885 0.0000 0.0000 16006.4362 -52479.4240 332.9739 -38.1274 -31.6641 240990.2116 -38.1274 -31.6641 TIMING: 200 CPU: 829.737, 4.10785/step Wall: 829.737, 4.10785/step, 0.342321 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 390.1992 1111.1031 914.6509 63.2268 -77168.6960 6148.2450 0.0000 0.0000 16059.3895 -52481.8815 334.0755 -14.6290 -8.9126 240990.2116 -14.6290 -8.9126 ENERGY: 201 400.9375 1101.3188 912.9910 62.3041 -77202.4087 6155.2692 0.0000 0.0000 16087.3821 -52482.2061 334.6578 -2.2888 5.0405 240990.2116 -2.2888 5.0405 ENERGY: 202 403.2699 1123.9634 909.8632 62.6889 -77224.3424 6158.4212 0.0000 0.0000 16085.3540 -52480.7818 334.6156 1.7960 11.7757 240990.2116 1.7960 11.7757 ENERGY: 203 386.6000 1163.6890 907.1381 64.4397 -77231.8287 6157.5484 0.0000 0.0000 16072.7206 -52479.6927 334.3528 5.7358 16.9715 240990.2116 5.7358 16.9715 ENERGY: 204 359.5315 1195.7299 906.3946 67.0151 -77225.6733 6152.3588 0.0000 0.0000 16064.5911 -52480.0523 334.1837 9.8378 20.7757 240990.2116 9.8378 20.7757 ENERGY: 205 343.0065 1207.9900 908.2053 69.4965 -77209.6346 6143.1497 0.0000 0.0000 16057.0294 -52480.7572 334.0264 9.6188 19.9097 240990.2116 9.6188 19.9097 ENERGY: 206 347.1008 1206.0256 911.7566 71.0243 -77189.2688 6132.0034 0.0000 0.0000 16040.9907 -52480.3674 333.6927 7.1252 17.5652 240990.2116 7.1252 17.5652 ENERGY: 207 360.6412 1200.5080 915.2517 71.2843 -77169.6708 6121.6552 0.0000 0.0000 16021.0887 -52479.2417 333.2787 14.4782 25.3764 240990.2116 14.4782 25.3764 ENERGY: 208 366.0271 1196.7460 916.9446 70.6641 -77153.6646 6113.2392 0.0000 0.0000 16011.0481 -52478.9955 333.0698 41.3378 52.5830 240990.2116 41.3378 52.5830 ENERGY: 209 359.3567 1195.8679 916.0511 69.9177 -77141.2604 6106.2624 0.0000 0.0000 16013.9620 -52479.8426 333.1305 84.8105 96.2491 240990.2116 84.8105 96.2491 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 351.2646 1197.7754 913.1172 69.6663 -77130.6232 6099.5470 0.0000 0.0000 16018.8051 -52480.4475 333.2312 130.6728 142.6598 240990.2116 130.6728 142.6598 ENERGY: 211 350.9439 1199.8589 909.5624 70.1594 -77119.6533 6091.7156 0.0000 0.0000 16017.4160 -52479.9970 333.2023 164.8361 177.3967 240990.2116 164.8361 177.3967 ENERGY: 212 356.3211 1197.6594 906.6453 71.2353 -77107.7589 6081.5445 0.0000 0.0000 16015.0088 -52479.3446 333.1522 179.4988 191.8101 240990.2116 179.4988 191.8101 ENERGY: 213 361.0865 1190.6826 904.7110 72.2669 -77096.8566 6069.0095 0.0000 0.0000 16019.6367 -52479.4634 333.2485 170.4845 181.6164 240990.2116 170.4845 181.6164 ENERGY: 214 364.5244 1185.5834 903.2880 72.3372 -77090.9700 6055.6109 0.0000 0.0000 16029.7833 -52479.8428 333.4596 133.9461 143.7471 240990.2116 133.9461 143.7471 ENERGY: 215 368.9874 1189.6596 901.7421 70.8692 -77094.6935 6043.4511 0.0000 0.0000 16040.6146 -52479.3695 333.6849 69.9361 78.2007 240990.2116 69.9361 78.2007 ENERGY: 216 371.7164 1200.0158 899.8312 68.1836 -77110.8882 6034.2519 0.0000 0.0000 16058.6280 -52478.2612 334.0596 -13.7581 -7.0066 240990.2116 -13.7581 -7.0066 ENERGY: 217 367.0686 1203.2228 897.7711 65.3890 -77138.3118 6028.5241 0.0000 0.0000 16098.0365 -52478.2996 334.8794 -102.7703 -97.3326 240990.2116 -102.7703 -97.3326 ENERGY: 218 357.3545 1189.9251 896.0400 63.7739 -77170.5226 6025.9292 0.0000 0.0000 16157.1863 -52480.3137 336.1099 -184.4179 -179.2407 240990.2116 -184.4179 -179.2407 ENERGY: 219 354.1564 1166.8918 895.1784 64.1851 -77197.4019 6026.1521 0.0000 0.0000 16208.1963 -52482.6418 337.1710 -251.1407 -244.0664 240990.2116 -251.1407 -244.0664 TIMING: 220 CPU: 911.747, 4.10052/step Wall: 911.747, 4.10052/step, 0.318929 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 364.3950 1151.4296 895.5506 66.6404 -77209.6729 6029.5929 0.0000 0.0000 16219.0695 -52482.9950 337.3972 -295.6665 -284.8449 240990.2116 -295.6665 -284.8449 ENERGY: 221 379.5943 1153.9490 897.0374 70.2286 -77203.4325 6036.6426 0.0000 0.0000 16184.9673 -52481.0134 336.6878 -308.7875 -294.0717 240990.2116 -308.7875 -294.0717 ENERGY: 222 385.5473 1166.9610 899.0070 73.4808 -77182.4193 6046.0870 0.0000 0.0000 16132.5518 -52478.7844 335.5974 -286.4388 -270.0607 240990.2116 -286.4388 -270.0607 ENERGY: 223 380.9794 1173.7607 900.7118 75.2182 -77157.0014 6055.5782 0.0000 0.0000 16092.6137 -52478.1394 334.7666 -238.4639 -223.4837 240990.2116 -238.4639 -223.4837 ENERGY: 224 378.9530 1167.4387 901.6559 75.2260 -77140.5307 6063.0233 0.0000 0.0000 16075.7036 -52478.5303 334.4148 -186.1914 -174.6832 240990.2116 -186.1914 -174.6832 ENERGY: 225 388.2175 1155.8907 901.7242 74.1262 -77143.8759 6067.3833 0.0000 0.0000 16078.0675 -52478.4664 334.4640 -149.6473 -141.2106 240990.2116 -149.6473 -141.2106 ENERGY: 226 400.8997 1148.0967 901.2491 72.7008 -77170.4117 6069.5218 0.0000 0.0000 16099.7801 -52478.1634 334.9157 -133.8983 -127.8528 240990.2116 -133.8983 -127.8528 ENERGY: 227 404.3098 1143.6555 900.9610 71.4471 -77214.0707 6071.3823 0.0000 0.0000 16143.3844 -52478.9306 335.8228 -134.5880 -129.7679 240990.2116 -134.5880 -129.7679 ENERGY: 228 399.7163 1138.2505 901.5627 70.6163 -77262.6504 6073.8085 0.0000 0.0000 16197.9346 -52480.7615 336.9575 -148.8990 -143.9862 240990.2116 -148.8990 -143.9862 ENERGY: 229 400.4985 1132.2507 903.1855 70.3378 -77303.9403 6076.4770 0.0000 0.0000 16239.2972 -52481.8938 337.8180 -177.4824 -170.6481 240990.2116 -177.4824 -170.6481 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 411.6458 1128.8481 905.3584 70.6023 -77330.7885 6080.0620 0.0000 0.0000 16253.2260 -52481.0459 338.1077 -212.9633 -203.3087 240990.2116 -212.9633 -203.3087 ENERGY: 231 420.1820 1127.0997 907.4918 71.2411 -77343.0273 6086.3646 0.0000 0.0000 16251.1918 -52479.4564 338.0654 -238.9203 -226.9491 240990.2116 -238.9203 -226.9491 ENERGY: 232 411.8105 1123.6949 909.3814 72.0692 -77346.3591 6096.4350 0.0000 0.0000 16253.5031 -52479.4650 338.1135 -242.9457 -229.8762 240990.2116 -242.9457 -229.8762 ENERGY: 233 391.6493 1121.0631 911.3501 73.0063 -77349.0819 6110.4683 0.0000 0.0000 16260.6976 -52480.8474 338.2632 -226.1188 -213.2066 240990.2116 -226.1188 -213.2066 ENERGY: 234 379.5498 1125.7068 913.8365 73.8381 -77358.3017 6128.2602 0.0000 0.0000 16255.8118 -52481.2985 338.1615 -199.0796 -187.1478 240990.2116 -199.0796 -187.1478 ENERGY: 235 385.2698 1138.2127 916.7669 73.9762 -77377.2260 6149.5475 0.0000 0.0000 16233.5075 -52479.9454 337.6975 -168.3568 -158.2023 240990.2116 -168.3568 -158.2023 ENERGY: 236 396.9221 1151.0230 919.4489 72.8384 -77404.3924 6173.7790 0.0000 0.0000 16211.8872 -52478.4937 337.2478 -131.2731 -123.0282 240990.2116 -131.2731 -123.0282 ENERGY: 237 397.7063 1156.5476 921.0549 70.4802 -77435.0042 6199.9875 0.0000 0.0000 16210.4443 -52478.7834 337.2178 -83.1556 -75.7693 240990.2116 -83.1556 -75.7693 ENERGY: 238 387.5023 1152.7582 921.1042 67.6407 -77462.8918 6227.3310 0.0000 0.0000 16226.2620 -52480.2935 337.5468 -24.3502 -16.6285 240990.2116 -24.3502 -16.6285 ENERGY: 239 380.8445 1141.6757 919.6317 65.2364 -77482.3990 6254.7895 0.0000 0.0000 16238.7954 -52481.4258 337.8076 39.0372 48.1077 240990.2116 39.0372 48.1077 TIMING: 240 CPU: 993.761, 4.10069/step Wall: 993.761, 4.10069/step, 0.296161 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 386.1119 1129.3789 917.1609 63.9324 -77489.7114 6280.6134 0.0000 0.0000 16230.9715 -52481.5424 337.6448 101.3061 112.9205 240990.2116 101.3061 112.9205 ENERGY: 241 395.5108 1125.3796 914.6461 63.9924 -77484.1787 6303.1661 0.0000 0.0000 16200.6160 -52480.8679 337.0133 162.6775 177.1432 240990.2116 162.6775 177.1432 ENERGY: 242 398.1038 1133.6855 913.1344 65.2544 -77469.5130 6321.3331 0.0000 0.0000 16158.1843 -52479.8174 336.1306 224.1609 239.8454 240990.2116 224.1609 239.8454 ENERGY: 243 394.8725 1147.3577 913.0201 67.1779 -77454.2120 6334.3116 0.0000 0.0000 16118.4495 -52479.0226 335.3041 279.2137 293.6225 240990.2116 279.2137 293.6225 ENERGY: 244 394.1430 1158.4268 913.7215 69.0104 -77449.2940 6342.8279 0.0000 0.0000 16092.4571 -52478.7074 334.7633 318.5475 330.4016 240990.2116 318.5475 330.4016 ENERGY: 245 396.6698 1168.3935 914.2748 70.1198 -77464.0145 6350.2984 0.0000 0.0000 16085.8180 -52478.4402 334.6252 341.8456 351.1838 240990.2116 341.8456 351.1838 ENERGY: 246 394.5060 1181.4199 914.0541 70.3411 -77501.7012 6360.2914 0.0000 0.0000 16102.7776 -52478.3111 334.9780 355.8731 362.9010 240990.2116 355.8731 362.9010 ENERGY: 247 385.1859 1192.3207 912.8985 70.0074 -77557.7100 6373.5287 0.0000 0.0000 16144.8019 -52478.9668 335.8523 364.4160 368.7851 240990.2116 364.4160 368.7851 ENERGY: 248 378.3220 1190.9239 910.8879 69.5836 -77620.8619 6387.9439 0.0000 0.0000 16202.8230 -52480.3777 337.0592 363.7446 365.7958 240990.2116 363.7446 365.7958 ENERGY: 249 382.7662 1175.0643 908.4583 69.2481 -77676.4150 6401.0704 0.0000 0.0000 16258.2004 -52481.6072 338.2112 351.0364 353.6292 240990.2116 351.0364 353.6292 Info: Benchmark time: 1 CPUs 4.10056 s/step 23.7301 days/ns 54304 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 392.4080 1153.2629 906.6114 68.8104 -77709.9943 6412.6216 0.0000 0.0000 16293.9879 -52482.2922 338.9557 335.8498 342.3914 240990.2116 335.8498 342.3914 ENERGY: 251 392.8453 1137.8382 906.4080 67.9796 -77712.1225 6423.9758 0.0000 0.0000 16300.2958 -52482.7799 339.0869 332.9007 345.8387 240990.2116 332.9007 345.8387 ENERGY: 252 381.7602 1137.2123 908.1304 66.7348 -77682.6317 6435.2737 0.0000 0.0000 16270.7089 -52482.8114 338.4714 346.4957 365.0681 240990.2116 346.4957 365.0681 ENERGY: 253 373.9123 1149.0618 910.9791 65.4563 -77631.6997 6444.0949 0.0000 0.0000 16206.9304 -52481.2649 337.1447 364.0346 384.2215 240990.2116 364.0346 384.2215 ENERGY: 254 381.3248 1159.0193 913.4900 64.6374 -77576.3314 6447.3969 0.0000 0.0000 16132.1348 -52478.3282 335.5887 367.5578 384.6054 240990.2116 367.5578 384.6054 ENERGY: 255 395.2169 1152.9593 914.3740 64.4826 -77533.8072 6444.1989 0.0000 0.0000 16086.1014 -52476.4742 334.6311 348.5494 360.4513 240990.2116 348.5494 360.4513 ENERGY: 256 396.1368 1134.0158 913.2381 64.8211 -77514.9974 6435.9641 0.0000 0.0000 16093.1940 -52477.6274 334.7787 311.8662 319.8067 240990.2116 311.8662 319.8067 ENERGY: 257 380.2886 1122.0131 910.6420 65.2933 -77521.4042 6425.4333 0.0000 0.0000 16137.1573 -52480.5766 335.6932 265.7078 272.6046 240990.2116 265.7078 272.6046 ENERGY: 258 366.4601 1131.4723 907.6914 65.5303 -77545.9619 6414.7454 0.0000 0.0000 16178.0083 -52482.0542 336.5430 216.6753 223.8357 240990.2116 216.6753 223.8357 ENERGY: 259 373.3061 1153.9677 905.5683 65.2821 -77577.0665 6403.5749 0.0000 0.0000 16194.5501 -52480.8173 336.8871 170.0200 177.1200 240990.2116 170.0200 177.1200 TIMING: 260 CPU: 1075.76, 4.10002/step Wall: 1075.76, 4.10002/step, 0.273335 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 396.4459 1166.8557 905.0136 64.5090 -77603.0102 6389.3074 0.0000 0.0000 16201.9882 -52478.8904 337.0419 134.6359 141.3062 240990.2116 134.6359 141.3062 ENERGY: 261 414.5930 1157.2745 905.9243 63.4169 -77615.5789 6369.8432 0.0000 0.0000 16225.6054 -52478.9217 337.5332 121.2795 128.6362 240990.2116 121.2795 128.6362 ENERGY: 262 415.2956 1134.4747 907.4522 62.5181 -77612.2673 6346.5512 0.0000 0.0000 16264.9527 -52481.0228 338.3517 135.4668 145.1832 240990.2116 135.4668 145.1832 ENERGY: 263 406.5917 1120.2301 908.6785 62.4616 -77596.0183 6323.0626 0.0000 0.0000 16292.2795 -52482.7143 338.9202 170.8595 183.6046 240990.2116 170.8595 183.6046 ENERGY: 264 402.1933 1129.0256 909.1096 63.5066 -77573.2007 6302.2159 0.0000 0.0000 16285.2227 -52481.9270 338.7734 212.8700 227.2912 240990.2116 212.8700 227.2912 ENERGY: 265 403.0033 1155.3135 908.6448 65.2812 -77550.9136 6284.9703 0.0000 0.0000 16254.1811 -52479.5193 338.1276 248.4196 261.7497 240990.2116 248.4196 261.7497 ENERGY: 266 399.3737 1179.5960 907.5314 67.1722 -77534.6156 6271.1356 0.0000 0.0000 16231.6557 -52478.1510 337.6590 269.9862 280.5414 240990.2116 269.9862 280.5414 ENERGY: 267 387.6895 1188.0705 906.2433 68.7387 -77526.9521 6260.6503 0.0000 0.0000 16236.5688 -52478.9910 337.7612 274.3330 282.5602 240990.2116 274.3330 282.5602 ENERGY: 268 375.8788 1183.2651 905.0454 69.7308 -77526.9982 6254.0713 0.0000 0.0000 16258.4973 -52480.5096 338.2174 262.3569 270.1424 240990.2116 262.3569 270.1424 ENERGY: 269 370.9483 1175.4325 903.6968 69.9809 -77530.4578 6252.2076 0.0000 0.0000 16277.2477 -52480.9439 338.6075 242.3399 250.8940 240990.2116 242.3399 250.8940 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 369.0708 1170.0464 901.7084 69.3832 -77531.1494 6255.0211 0.0000 0.0000 16285.1678 -52480.7518 338.7722 226.4553 235.9459 240990.2116 226.4553 235.9459 ENERGY: 271 363.9578 1166.8622 898.8964 68.0003 -77523.1698 6260.6710 0.0000 0.0000 16283.7988 -52480.9832 338.7437 221.7928 232.6953 240990.2116 221.7928 232.6953 ENERGY: 272 359.6810 1164.1879 895.6742 66.2532 -77504.0862 6265.8666 0.0000 0.0000 16271.1769 -52481.2465 338.4812 226.0377 237.7938 240990.2116 226.0377 237.7938 ENERGY: 273 366.2870 1159.0147 892.8975 64.9453 -77476.7346 6267.6792 0.0000 0.0000 16245.2820 -52480.6289 337.9425 229.2639 240.8735 240990.2116 229.2639 240.8735 ENERGY: 274 383.4307 1148.8351 891.5648 64.9573 -77448.2035 6265.5757 0.0000 0.0000 16214.2971 -52479.5427 337.2979 223.9060 234.6494 240990.2116 223.9060 234.6494 ENERGY: 275 396.7274 1137.1988 892.3769 66.7208 -77426.2206 6261.3463 0.0000 0.0000 16192.8140 -52479.0363 336.8510 210.4508 220.5516 240990.2116 210.4508 220.5516 ENERGY: 276 394.1948 1131.8377 895.2594 69.8566 -77415.8338 6257.5285 0.0000 0.0000 16187.6134 -52479.5434 336.7428 193.5351 203.4788 240990.2116 193.5351 203.4788 ENERGY: 277 381.4555 1135.2316 899.4088 73.3746 -77417.2745 6256.3297 0.0000 0.0000 16190.9367 -52480.5377 336.8120 176.2450 185.7234 240990.2116 176.2450 185.7234 ENERGY: 278 374.6616 1142.6318 903.8403 76.2358 -77425.8312 6259.1752 0.0000 0.0000 16188.2834 -52481.0031 336.7568 159.7459 168.9307 240990.2116 159.7459 168.9307 ENERGY: 279 380.0430 1147.8169 907.9274 77.7144 -77433.5690 6266.0850 0.0000 0.0000 16173.5739 -52480.4086 336.4508 150.4869 160.0081 240990.2116 150.4869 160.0081 TIMING: 280 CPU: 1157.84, 4.10368/step Wall: 1157.84, 4.10368/step, 0.250781 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 387.9079 1145.7838 911.5285 77.4897 -77433.0770 6275.7745 0.0000 0.0000 16154.9512 -52479.6414 336.0634 160.0898 170.4504 240990.2116 160.0898 170.4504 ENERGY: 281 388.4041 1135.0197 914.6178 75.6578 -77421.7457 6286.2327 0.0000 0.0000 16141.9942 -52479.8193 335.7938 194.8969 206.0588 240990.2116 194.8969 206.0588 ENERGY: 282 385.0212 1121.7486 916.9160 72.6248 -77403.6717 6295.1357 0.0000 0.0000 16131.7298 -52480.4956 335.5803 247.4883 258.6309 240990.2116 247.4883 258.6309 ENERGY: 283 386.8757 1116.7851 918.0446 68.9346 -77387.1227 6300.6840 0.0000 0.0000 16115.5882 -52480.2104 335.2445 300.9774 311.2165 240990.2116 300.9774 311.2165 ENERGY: 284 393.0092 1124.0668 917.9733 65.1912 -77379.8354 6302.7922 0.0000 0.0000 16097.9906 -52478.8121 334.8785 342.0722 350.7238 240990.2116 342.0722 350.7238 ENERGY: 285 392.5220 1136.4244 917.1479 62.0368 -77385.5013 6302.5916 0.0000 0.0000 16096.6135 -52478.1652 334.8498 365.3454 372.3953 240990.2116 365.3454 372.3953 ENERGY: 286 380.6807 1146.6408 916.0434 60.0644 -77402.6944 6301.1804 0.0000 0.0000 16118.5692 -52479.5155 335.3065 367.7920 374.5074 240990.2116 367.7920 374.5074 ENERGY: 287 368.0514 1156.6848 914.8230 59.5981 -77425.3147 6298.7988 0.0000 0.0000 16146.0858 -52481.2726 335.8790 347.0811 354.6269 240990.2116 347.0811 354.6269 ENERGY: 288 368.6665 1170.4881 913.4771 60.4867 -77444.7847 6294.6384 0.0000 0.0000 16155.6529 -52481.3751 336.0780 303.8041 312.8599 240990.2116 303.8041 312.8599 ENERGY: 289 382.3221 1183.7342 912.0190 62.1562 -77452.8123 6287.4680 0.0000 0.0000 16144.9939 -52480.1188 335.8562 248.0835 258.1754 240990.2116 248.0835 258.1754 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 395.0464 1188.8331 910.5115 63.8844 -77445.1281 6277.2484 0.0000 0.0000 16130.1565 -52479.4477 335.5476 196.0669 207.0617 240990.2116 196.0669 207.0617 ENERGY: 291 396.9322 1186.0771 909.0549 65.1395 -77424.0820 6265.7643 0.0000 0.0000 16121.2045 -52479.9096 335.3614 161.1609 173.4204 240990.2116 161.1609 173.4204 ENERGY: 292 393.1286 1182.1671 907.7905 65.8487 -77398.0138 6254.6793 0.0000 0.0000 16114.2265 -52480.1731 335.2162 145.3423 158.3463 240990.2116 145.3423 158.3463 ENERGY: 293 394.7225 1179.9792 906.7920 66.3593 -77378.0507 6243.9929 0.0000 0.0000 16106.7148 -52479.4899 335.0599 138.6280 150.6422 240990.2116 138.6280 150.6422 ENERGY: 294 404.1621 1177.0312 905.8750 67.0934 -77373.6137 6233.0005 0.0000 0.0000 16107.6985 -52478.7529 335.0804 127.7504 137.3981 240990.2116 127.7504 137.3981 ENERGY: 295 414.6618 1173.0254 904.6163 68.2619 -77388.3616 6221.6786 0.0000 0.0000 16127.1241 -52478.9935 335.4845 103.3680 110.8203 240990.2116 103.3680 110.8203 ENERGY: 296 420.6492 1171.1780 902.8502 69.8350 -77417.8699 6210.5751 0.0000 0.0000 16162.8036 -52479.9788 336.2267 62.4776 68.8578 240990.2116 62.4776 68.8578 ENERGY: 297 422.3505 1173.5089 901.1101 71.6262 -77451.4845 6200.4192 0.0000 0.0000 16201.4275 -52481.0422 337.0302 7.8955 14.7134 240990.2116 7.8955 14.7134 ENERGY: 298 420.2987 1180.9804 900.2991 73.3683 -77476.8436 6192.5755 0.0000 0.0000 16227.5745 -52481.7470 337.5741 -49.9768 -41.2371 240990.2116 -49.9768 -41.2371 ENERGY: 299 412.0141 1194.7041 900.8715 74.7589 -77484.4601 6188.8539 0.0000 0.0000 16231.4326 -52481.8250 337.6544 -94.7688 -83.4092 240990.2116 -94.7688 -83.4092 TIMING: 300 CPU: 1239.92, 4.10437/step Wall: 1239.92, 4.10437/step, 0.22802 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 397.8897 1211.5151 902.3475 75.4518 -77471.1860 6190.5154 0.0000 0.0000 16212.0820 -52481.3845 337.2518 -112.7282 -98.9421 240990.2116 -112.7282 -98.9421 ENERGY: 301 385.9490 1222.5827 903.6743 75.1186 -77441.0574 6197.8623 0.0000 0.0000 16175.0681 -52480.8024 336.4819 -98.8432 -84.1450 240990.2116 -98.8432 -84.1450 ENERGY: 302 384.8864 1221.1121 904.1395 73.6899 -77402.8310 6210.1502 0.0000 0.0000 16128.8836 -52479.9694 335.5211 -57.8658 -43.7915 240990.2116 -57.8658 -43.7915 ENERGY: 303 392.8201 1207.9953 903.9080 71.5576 -77366.5422 6225.0346 0.0000 0.0000 16086.3759 -52478.8507 334.6368 0.3048 12.6137 240990.2116 0.3048 12.6137 ENERGY: 304 397.9086 1189.7811 903.7529 69.4357 -77341.3222 6239.2392 0.0000 0.0000 16062.7954 -52478.4093 334.1463 63.1552 73.3506 240990.2116 63.1552 73.3506 ENERGY: 305 392.4045 1175.5233 904.2943 67.9653 -77333.7417 6250.6090 0.0000 0.0000 16063.8091 -52479.1361 334.1674 117.1963 125.8109 240990.2116 117.1963 125.8109 ENERGY: 306 382.4683 1172.5504 905.4276 67.4063 -77346.3128 6258.3379 0.0000 0.0000 16080.1614 -52479.9607 334.5076 149.1719 157.0390 240990.2116 149.1719 157.0390 ENERGY: 307 379.8230 1179.2594 906.5370 67.5722 -77376.1976 6261.6988 0.0000 0.0000 16101.5477 -52479.7595 334.9525 151.1492 158.5207 240990.2116 151.1492 158.5207 ENERGY: 308 385.8654 1183.8991 907.0743 67.9168 -77415.0254 6260.7119 0.0000 0.0000 16130.3252 -52479.2326 335.5511 127.1921 134.0907 240990.2116 127.1921 134.0907 ENERGY: 309 390.2586 1176.0572 906.8462 67.7674 -77451.0089 6257.1607 0.0000 0.0000 16173.1971 -52479.7216 336.4429 92.9236 100.2033 240990.2116 92.9236 100.2033 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 385.9860 1158.5652 905.9883 66.7703 -77474.2449 6252.7565 0.0000 0.0000 16222.7687 -52481.4099 337.4742 63.6592 72.4718 240990.2116 63.6592 72.4718 ENERGY: 311 379.3365 1144.4893 904.8028 65.2945 -77480.6583 6248.2614 0.0000 0.0000 16255.6483 -52482.8256 338.1581 46.1872 56.6842 240990.2116 46.1872 56.6842 ENERGY: 312 381.0102 1143.7158 903.7737 64.2787 -77472.2742 6244.8296 0.0000 0.0000 16252.1598 -52482.5064 338.0856 40.1815 52.2393 240990.2116 40.1815 52.2393 ENERGY: 313 391.6904 1153.2258 903.4089 64.4839 -77454.5988 6244.0642 0.0000 0.0000 16217.1720 -52480.5536 337.3577 46.7661 59.2537 240990.2116 46.7661 59.2537 ENERGY: 314 402.2303 1159.2222 903.8130 65.9044 -77434.6217 6246.6186 0.0000 0.0000 16178.1204 -52478.7130 336.5454 66.1829 77.9307 240990.2116 66.1829 77.9307 ENERGY: 315 406.5308 1149.5359 904.5366 68.0014 -77419.4440 6251.7955 0.0000 0.0000 16160.4571 -52478.5867 336.1779 92.7281 103.1028 240990.2116 92.7281 103.1028 ENERGY: 316 407.8082 1127.0119 904.8379 70.4191 -77414.4807 6258.2226 0.0000 0.0000 16166.2830 -52479.8979 336.2991 114.4288 123.9318 240990.2116 114.4288 123.9318 ENERGY: 317 410.4882 1109.7005 904.2041 73.3095 -77422.0389 6265.1597 0.0000 0.0000 16178.3059 -52480.8710 336.5492 121.7337 131.5469 240990.2116 121.7337 131.5469 ENERGY: 318 411.4423 1112.7198 902.7031 76.9995 -77440.6738 6273.1642 0.0000 0.0000 16183.1033 -52480.5416 336.6490 115.9601 126.4581 240990.2116 115.9601 126.4581 ENERGY: 319 404.7987 1131.8455 900.7033 81.4388 -77465.7479 6283.1543 0.0000 0.0000 16183.9165 -52479.8908 336.6659 105.8683 116.0713 240990.2116 105.8683 116.0713 TIMING: 320 CPU: 1321.99, 4.10351/step Wall: 1321.99, 4.10351/step, 0.205175 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 393.8654 1149.8071 898.6380 85.8781 -77491.3823 6294.7261 0.0000 0.0000 16188.2975 -52480.1700 336.7571 96.6208 105.2717 240990.2116 96.6208 105.2717 ENERGY: 321 391.2883 1155.3985 897.2086 89.0271 -77512.1303 6305.5879 0.0000 0.0000 16192.6595 -52480.9604 336.8478 86.1168 93.2065 240990.2116 86.1168 93.2065 ENERGY: 322 403.8094 1151.2860 897.2564 89.7082 -77524.0895 6313.7825 0.0000 0.0000 16187.2275 -52481.0195 336.7348 73.5208 80.2271 240990.2116 73.5208 80.2271 ENERGY: 323 421.5174 1145.9402 899.1454 87.4816 -77525.4776 6319.5534 0.0000 0.0000 16171.4867 -52480.3530 336.4074 65.2379 73.1618 240990.2116 65.2379 73.1618 ENERGY: 324 428.1745 1144.7273 902.2542 82.6739 -77516.8681 6324.3752 0.0000 0.0000 16154.6694 -52479.9935 336.0575 69.5199 79.3092 240990.2116 69.5199 79.3092 ENERGY: 325 419.9530 1148.3021 905.1287 76.1200 -77501.0063 6328.4276 0.0000 0.0000 16142.9604 -52480.1145 335.8139 84.3132 95.4884 240990.2116 84.3132 95.4884 ENERGY: 326 407.3258 1153.1964 906.3511 69.1199 -77482.1294 6329.9920 0.0000 0.0000 16136.1200 -52480.0241 335.6716 96.1142 107.8727 240990.2116 96.1142 107.8727 ENERGY: 327 399.4755 1152.9486 905.5675 63.2677 -77464.5541 6327.8703 0.0000 0.0000 16135.7639 -52479.6605 335.6642 93.1862 104.8268 240990.2116 93.1862 104.8268 ENERGY: 328 394.9508 1143.7172 903.6617 59.8055 -77451.1189 6323.0853 0.0000 0.0000 16145.9888 -52479.9095 335.8769 74.2000 85.6159 240990.2116 74.2000 85.6159 ENERGY: 329 390.1516 1130.3251 901.7608 59.0432 -77442.2539 6317.5786 0.0000 0.0000 16162.3247 -52481.0699 336.2168 43.8239 55.2683 240990.2116 43.8239 55.2683 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 389.6548 1123.2070 900.2886 60.4045 -77436.4516 6312.3508 0.0000 0.0000 16168.4621 -52482.0838 336.3444 5.5153 17.0005 240990.2116 5.5153 17.0005 ENERGY: 331 400.8007 1128.2293 899.0090 62.8674 -77431.3340 6307.7224 0.0000 0.0000 16151.0864 -52481.6188 335.9830 -36.7885 -25.9748 240990.2116 -36.7885 -25.9748 ENERGY: 332 419.7609 1141.8016 897.4359 65.2965 -77424.3741 6303.1941 0.0000 0.0000 16116.9703 -52479.9149 335.2733 -75.7964 -66.3704 240990.2116 -75.7964 -66.3704 ENERGY: 333 431.0933 1155.3848 895.0367 66.6153 -77413.5046 6297.2509 0.0000 0.0000 16089.3786 -52478.7449 334.6993 -102.2359 -93.8881 240990.2116 -102.2359 -93.8881 ENERGY: 334 425.4602 1162.3254 891.4041 66.1395 -77398.2117 6289.2097 0.0000 0.0000 16084.3984 -52479.2745 334.5957 -108.6076 -100.7020 240990.2116 -108.6076 -100.7020 ENERGY: 335 412.6169 1161.8686 886.5164 64.0933 -77380.5609 6280.2503 0.0000 0.0000 16094.5535 -52480.6621 334.8070 -95.7411 -87.2434 240990.2116 -95.7411 -87.2434 ENERGY: 336 409.9750 1158.5549 880.8063 61.7301 -77364.1211 6271.2887 0.0000 0.0000 16100.7378 -52481.0282 334.9356 -71.0526 -61.3164 240990.2116 -71.0526 -61.3164 ENERGY: 337 420.7777 1156.8181 875.0570 60.6710 -77352.0761 6261.4128 0.0000 0.0000 16097.3113 -52480.0282 334.8643 -41.7900 -30.7255 240990.2116 -41.7900 -30.7255 ENERGY: 338 431.3519 1156.6851 870.2757 61.9349 -77345.9495 6249.1068 0.0000 0.0000 16097.4622 -52479.1328 334.8675 -10.2198 1.3327 240990.2116 -10.2198 1.3327 ENERGY: 339 430.2528 1156.4840 867.2543 65.4194 -77345.7559 6233.6384 0.0000 0.0000 16112.9903 -52479.7168 335.1905 20.4173 31.7115 240990.2116 20.4173 31.7115 TIMING: 340 CPU: 1404.05, 4.10287/step Wall: 1404.05, 4.10287/step, 0.18235 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 422.2298 1158.8649 866.0915 70.1267 -77349.6989 6214.5614 0.0000 0.0000 16136.7547 -52481.0699 335.6848 41.8772 52.5618 240990.2116 41.8772 52.5618 ENERGY: 341 419.1166 1169.6293 866.1016 74.7141 -77353.9705 6191.4522 0.0000 0.0000 16151.5053 -52481.4514 335.9917 45.0993 55.4605 240990.2116 45.0993 55.4605 ENERGY: 342 422.4790 1188.0166 866.1579 77.7635 -77353.3024 6165.2024 0.0000 0.0000 16153.4297 -52480.2534 336.0317 30.5197 40.9450 240990.2116 30.5197 40.9450 ENERGY: 343 422.5216 1202.2161 865.3497 78.0637 -77343.3675 6137.3002 0.0000 0.0000 16158.8531 -52479.0631 336.1446 6.3636 16.2896 240990.2116 6.3636 16.2896 ENERGY: 344 413.7514 1200.5500 863.4843 75.4845 -77323.4232 6108.1825 0.0000 0.0000 16182.2400 -52479.7306 336.6311 -24.7749 -15.9258 240990.2116 -24.7749 -15.9258 ENERGY: 345 404.6576 1185.9941 861.1761 71.5199 -77297.2736 6079.0392 0.0000 0.0000 16213.3859 -52481.5009 337.2790 -68.4424 -60.2696 240990.2116 -68.4424 -60.2696 ENERGY: 346 407.1613 1174.2265 859.4427 68.3398 -77271.6645 6052.5377 0.0000 0.0000 16227.9274 -52482.0291 337.5815 -129.3852 -120.8062 240990.2116 -129.3852 -120.8062 ENERGY: 347 420.3237 1177.9585 858.9968 67.2419 -77252.9102 6030.0657 0.0000 0.0000 16217.5072 -52480.8163 337.3647 -204.8173 -194.9754 240990.2116 -204.8173 -194.9754 ENERGY: 348 431.1572 1195.7488 859.8983 68.0281 -77244.3628 6012.0151 0.0000 0.0000 16198.1760 -52479.3393 336.9626 -282.8943 -271.8779 240990.2116 -282.8943 -271.8779 ENERGY: 349 431.0760 1213.6744 861.7580 69.5220 -77246.1625 5999.4479 0.0000 0.0000 16191.8649 -52478.8193 336.8313 -348.1237 -337.6818 240990.2116 -348.1237 -337.6818 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 425.1404 1217.5777 864.0214 70.4593 -77255.8978 5992.3671 0.0000 0.0000 16206.7943 -52479.5376 337.1418 -394.0979 -385.3091 240990.2116 -394.0979 -385.3091 ENERGY: 351 422.4897 1206.3821 866.1574 70.0243 -77268.1652 5988.9507 0.0000 0.0000 16233.4661 -52480.6950 337.6967 -421.6581 -413.8256 240990.2116 -421.6581 -413.8256 ENERGY: 352 422.8902 1192.3592 867.6500 68.0477 -77275.4496 5987.7646 0.0000 0.0000 16255.3555 -52481.3824 338.1520 -429.9839 -420.8175 240990.2116 -429.9839 -420.8175 ENERGY: 353 418.7297 1186.9267 868.0193 65.1758 -77271.0596 5989.1233 0.0000 0.0000 16261.6748 -52481.4099 338.2835 -413.7163 -402.0526 240990.2116 -413.7163 -402.0526 ENERGY: 354 408.6744 1188.4719 867.3138 62.7224 -77252.4318 5993.4221 0.0000 0.0000 16250.6486 -52481.1786 338.0541 -373.1811 -359.7319 240990.2116 -373.1811 -359.7319 ENERGY: 355 401.9786 1186.3013 866.4266 61.8660 -77222.4408 5999.9349 0.0000 0.0000 16225.2151 -52480.7183 337.5250 -318.1887 -304.9280 240990.2116 -318.1887 -304.9280 ENERGY: 356 406.1612 1173.7407 866.4501 62.8285 -77188.0523 6006.9585 0.0000 0.0000 16192.0915 -52479.8219 336.8360 -262.3387 -250.6038 240990.2116 -262.3387 -250.6038 ENERGY: 357 415.8000 1154.7676 867.7782 64.8632 -77157.7643 6012.0198 0.0000 0.0000 16163.6184 -52478.9170 336.2437 -214.6815 -204.5985 240990.2116 -214.6815 -204.5985 ENERGY: 358 419.3333 1139.3277 869.8635 66.8938 -77139.3826 6012.8804 0.0000 0.0000 16152.4479 -52478.6360 336.0113 -177.9993 -169.0733 240990.2116 -177.9993 -169.0733 ENERGY: 359 414.4278 1132.8110 871.7347 68.0829 -77138.0772 6009.3304 0.0000 0.0000 16162.6287 -52479.0617 336.2231 -152.5762 -144.3787 240990.2116 -152.5762 -144.3787 TIMING: 360 CPU: 1486.11, 4.10291/step Wall: 1486.11, 4.10291/step, 0.159558 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 409.9706 1131.1834 872.8344 68.0538 -77153.9105 6003.4515 0.0000 0.0000 16188.7842 -52479.6325 336.7672 -138.1987 -130.5796 240990.2116 -138.1987 -130.5796 ENERGY: 361 412.3472 1127.4037 873.4048 66.9835 -77181.0549 5997.9005 0.0000 0.0000 16222.9402 -52480.0750 337.4777 -133.6923 -126.2123 240990.2116 -133.6923 -126.2123 ENERGY: 362 415.8297 1120.5165 874.1131 65.5045 -77209.8383 5994.6098 0.0000 0.0000 16258.6523 -52480.6124 338.2206 -135.0742 -126.4670 240990.2116 -135.0742 -126.4670 ENERGY: 363 410.6256 1115.6918 875.4853 64.3201 -77231.3686 5995.3257 0.0000 0.0000 16288.5609 -52481.3592 338.8428 -136.2373 -125.6651 240990.2116 -136.2373 -125.6651 ENERGY: 364 397.2429 1115.5021 877.6581 63.8707 -77241.1268 6001.7866 0.0000 0.0000 16303.2714 -52481.7950 339.1488 -133.9158 -121.7791 240990.2116 -133.9158 -121.7791 ENERGY: 365 387.1329 1115.8878 880.5558 64.2422 -77240.1391 6014.2278 0.0000 0.0000 16296.4578 -52481.6348 339.0071 -130.9462 -118.3287 240990.2116 -130.9462 -118.3287 ENERGY: 366 388.6527 1113.7071 884.1574 65.1932 -77233.4930 6030.9719 0.0000 0.0000 16269.9133 -52480.8975 338.4549 -130.5583 -118.5154 240990.2116 -130.5583 -118.5154 ENERGY: 367 397.1108 1113.5263 888.3103 66.2907 -77228.5271 6049.4053 0.0000 0.0000 16234.0612 -52479.8225 337.7091 -132.2235 -120.7011 240990.2116 -132.2235 -120.7011 ENERGY: 368 401.4419 1121.4023 892.3305 67.1897 -77232.8277 6066.9902 0.0000 0.0000 16204.5755 -52478.8976 337.0957 -131.0875 -120.7794 240990.2116 -131.0875 -120.7794 ENERGY: 369 398.0516 1135.0386 895.0599 67.8038 -77252.0139 6082.8564 0.0000 0.0000 16194.4103 -52478.7933 336.8842 -123.9104 -115.8154 240990.2116 -123.9104 -115.8154 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 394.0527 1146.4902 895.4921 68.1606 -77287.3304 6098.5351 0.0000 0.0000 16205.1287 -52479.4710 337.1072 -109.2725 -103.7972 240990.2116 -109.2725 -103.7972 ENERGY: 371 396.6066 1151.4576 893.4645 68.2492 -77334.4456 6116.2251 0.0000 0.0000 16228.3339 -52480.1087 337.5899 -85.6688 -81.5728 240990.2116 -85.6688 -81.5728 ENERGY: 372 402.7122 1151.2232 889.9872 68.1786 -77384.6699 6136.7152 0.0000 0.0000 16255.3718 -52480.4817 338.1524 -49.5074 -44.7244 240990.2116 -49.5074 -44.7244 ENERGY: 373 402.6202 1150.2784 886.8619 68.2997 -77428.0781 6159.0714 0.0000 0.0000 16279.6949 -52481.2515 338.6584 1.8078 9.3554 240990.2116 1.8078 9.3554 ENERGY: 374 392.3227 1153.4673 885.7439 68.8848 -77456.0507 6182.3582 0.0000 0.0000 16291.0716 -52482.2022 338.8950 68.2989 79.9129 240990.2116 68.2989 79.9129 ENERGY: 375 379.1393 1161.9796 887.2723 69.7321 -77463.6053 6205.8903 0.0000 0.0000 16277.0730 -52482.5187 338.6038 145.3188 160.5861 240990.2116 145.3188 160.5861 ENERGY: 376 373.3765 1171.7370 890.5793 70.2197 -77450.2997 6228.4102 0.0000 0.0000 16234.3529 -52481.6241 337.7151 225.3391 242.3902 240990.2116 225.3391 242.3902 ENERGY: 377 376.5298 1177.0968 893.7325 69.7476 -77421.3301 6248.4524 0.0000 0.0000 16175.7691 -52480.0018 336.4964 301.8859 318.3126 240990.2116 301.8859 318.3126 ENERGY: 378 380.3646 1176.6271 895.0197 68.1675 -77387.4248 6264.9969 0.0000 0.0000 16123.3811 -52478.8679 335.4066 369.9518 384.0234 240990.2116 369.9518 384.0234 ENERGY: 379 377.4571 1174.8742 893.9692 65.8852 -77361.2826 6277.4014 0.0000 0.0000 16092.8418 -52478.8538 334.7714 423.8193 434.4481 240990.2116 423.8193 434.4481 TIMING: 380 CPU: 1568.28, 4.10865/step Wall: 1568.28, 4.10865/step, 0.136955 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 370.0993 1178.3919 891.3683 63.6295 -77352.4413 6285.5095 0.0000 0.0000 16083.7568 -52479.6859 334.5824 454.3221 461.9139 240990.2116 454.3221 461.9139 ENERGY: 381 367.0820 1189.8897 888.6337 62.0910 -77363.2253 6290.2231 0.0000 0.0000 16085.0901 -52480.2158 334.6101 455.4934 461.5985 240990.2116 455.4934 461.5985 ENERGY: 382 372.8382 1204.7021 887.0289 61.6082 -77389.4301 6293.3221 0.0000 0.0000 16090.0794 -52479.8511 334.7139 430.9003 436.9991 240990.2116 430.9003 436.9991 ENERGY: 383 382.2674 1212.5949 886.9008 62.0059 -77423.5315 6296.3164 0.0000 0.0000 16104.1649 -52479.2812 335.0069 392.7636 399.9008 240990.2116 392.7636 399.9008 ENERGY: 384 387.2693 1205.7039 887.4415 62.6955 -77457.8768 6299.8311 0.0000 0.0000 16135.1454 -52479.7901 335.6514 354.9163 363.5715 240990.2116 354.9163 363.5715 ENERGY: 385 386.7402 1187.0450 887.4007 63.0469 -77485.9545 6304.4651 0.0000 0.0000 16175.7533 -52481.5035 336.4961 325.7848 336.3675 240990.2116 325.7848 336.3675 ENERGY: 386 387.4919 1169.6056 886.0019 62.8081 -77502.4181 6311.2394 0.0000 0.0000 16202.3859 -52482.8853 337.0501 307.4221 320.2654 240990.2116 307.4221 320.2654 ENERGY: 387 394.9213 1163.7574 883.2075 62.2531 -77503.2058 6320.2736 0.0000 0.0000 16196.2520 -52482.5409 336.9225 299.2987 313.7773 240990.2116 299.2987 313.7773 ENERGY: 388 405.4367 1166.4480 879.5927 61.9175 -77486.8761 6330.5320 0.0000 0.0000 16162.0161 -52480.9331 336.2103 300.9816 315.5707 240990.2116 300.9816 315.5707 ENERGY: 389 410.2677 1165.5149 876.1929 62.1018 -77455.8012 6340.0195 0.0000 0.0000 16122.0004 -52479.7040 335.3779 310.9443 324.0832 240990.2116 310.9443 324.0832 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 405.4585 1154.9088 874.2356 62.5571 -77416.9081 6346.5675 0.0000 0.0000 16093.3299 -52479.8506 334.7815 323.2717 334.4550 240990.2116 323.2717 334.4550 ENERGY: 391 395.6007 1143.0362 874.6411 62.6936 -77380.8922 6349.9056 0.0000 0.0000 16074.5154 -52480.4995 334.3901 330.1241 340.0568 240990.2116 330.1241 340.0568 ENERGY: 392 388.0405 1144.0124 877.3909 62.1099 -77359.5995 6351.5135 0.0000 0.0000 16056.1835 -52480.3488 334.0088 326.0197 335.2484 240990.2116 326.0197 335.2484 ENERGY: 393 385.8288 1161.2764 881.1476 60.8864 -77361.6238 6352.8580 0.0000 0.0000 16040.6010 -52479.0256 333.6846 310.6446 318.9999 240990.2116 310.6446 318.9999 ENERGY: 394 386.9017 1181.3366 883.8353 59.4970 -77388.5875 6353.4932 0.0000 0.0000 16045.5149 -52478.0088 333.7868 287.6465 293.9078 240990.2116 287.6465 293.9078 ENERGY: 395 388.0174 1187.6222 884.2130 58.5657 -77433.6207 6352.3371 0.0000 0.0000 16083.8525 -52479.0128 334.5844 261.6150 266.0750 240990.2116 261.6150 266.0750 ENERGY: 396 387.6475 1179.2937 882.9530 58.6288 -77483.2214 6350.6257 0.0000 0.0000 16142.6963 -52481.3765 335.8084 241.4282 246.5465 240990.2116 241.4282 246.5465 ENERGY: 397 385.9013 1171.2973 882.0289 59.9368 -77522.6160 6349.6288 0.0000 0.0000 16190.7148 -52483.1082 336.8074 235.7753 244.4463 240990.2116 235.7753 244.4463 ENERGY: 398 384.0276 1176.6486 883.1241 62.2673 -77541.3062 6347.5334 0.0000 0.0000 16204.5173 -52483.1879 337.0945 247.6840 260.0257 240990.2116 247.6840 260.0257 ENERGY: 399 384.8482 1193.2955 886.4778 64.8909 -77536.3408 6341.5790 0.0000 0.0000 16183.0762 -52482.1731 336.6485 272.5591 286.5970 240990.2116 272.5591 286.5970 TIMING: 400 CPU: 1650.46, 4.10896/step Wall: 1650.46, 4.10896/step, 0.114138 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 391.9657 1208.9867 890.9801 66.9116 -77512.3375 6331.2415 0.0000 0.0000 16141.2268 -52481.0250 335.7779 302.6745 315.9593 240990.2116 302.6745 315.9593 ENERGY: 401 406.2577 1215.2514 895.0563 67.7430 -77478.8588 6317.8242 0.0000 0.0000 16096.5341 -52480.1920 334.8482 329.3914 340.7001 240990.2116 329.3914 340.7001 ENERGY: 402 422.7900 1213.7206 897.4375 67.3277 -77446.6298 6303.9177 0.0000 0.0000 16061.8069 -52479.6294 334.1257 346.0946 355.9143 240990.2116 346.0946 355.9143 ENERGY: 403 433.1936 1210.2822 897.4127 66.0988 -77423.5096 6292.6449 0.0000 0.0000 16044.4739 -52479.4035 333.7652 350.1056 359.3256 240990.2116 350.1056 359.3256 ENERGY: 404 433.0395 1208.2081 894.9207 64.7379 -77411.8585 6285.2691 0.0000 0.0000 16045.8765 -52479.8067 333.7944 338.6617 347.7891 240990.2116 338.6617 347.7891 ENERGY: 405 426.0307 1207.0431 890.8887 63.7747 -77408.3507 6280.6026 0.0000 0.0000 16059.4917 -52480.5192 334.0776 307.9267 317.4638 240990.2116 307.9267 317.4638 ENERGY: 406 419.2054 1203.9608 887.1545 63.3529 -77406.4845 6276.6928 0.0000 0.0000 16075.0950 -52481.0231 334.4022 258.1355 268.6055 240990.2116 258.1355 268.6055 ENERGY: 407 415.0695 1197.4879 885.3815 63.3783 -77400.5679 6272.8552 0.0000 0.0000 16085.2515 -52481.1442 334.6135 196.7812 208.6715 240990.2116 196.7812 208.6715 ENERGY: 408 410.5511 1189.7795 885.8984 63.7918 -77388.5817 6269.6363 0.0000 0.0000 16087.9674 -52480.9570 334.6700 135.6004 148.8364 240990.2116 135.6004 148.8364 ENERGY: 409 403.2644 1183.1699 887.7417 64.6254 -77372.4628 6266.9060 0.0000 0.0000 16086.0841 -52480.6713 334.6308 83.5612 96.8935 240990.2116 83.5612 96.8935 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 396.4862 1177.1204 889.6245 65.8113 -77356.8506 6263.2416 0.0000 0.0000 16083.9966 -52480.5701 334.5873 42.3919 54.2260 240990.2116 42.3919 54.2260 ENERGY: 411 396.4060 1171.2527 890.7325 66.9948 -77347.1172 6257.4195 0.0000 0.0000 16083.5872 -52480.7246 334.5788 9.9799 19.3396 240990.2116 9.9799 19.3396 ENERGY: 412 404.8896 1168.6808 891.0299 67.6261 -77346.8052 6249.8897 0.0000 0.0000 16083.9737 -52480.7153 334.5869 -13.7283 -6.0488 240990.2116 -13.7283 -6.0488 ENERGY: 413 416.6279 1172.9003 891.2368 67.3666 -77356.3209 6241.9746 0.0000 0.0000 16085.8110 -52480.4037 334.6251 -24.6862 -17.4542 240990.2116 -24.6862 -17.4542 ENERGY: 414 424.4152 1182.0888 892.3394 66.4614 -77373.0270 6234.2088 0.0000 0.0000 16093.3175 -52480.1959 334.7812 -19.7179 -12.2622 240990.2116 -19.7179 -12.2622 ENERGY: 415 426.5767 1189.9582 894.8012 65.6392 -77392.7492 6226.7500 0.0000 0.0000 16108.3391 -52480.6848 335.0937 -1.1249 6.9415 240990.2116 -1.1249 6.9415 ENERGY: 416 428.0243 1193.3572 898.1652 65.5645 -77411.0899 6220.7292 0.0000 0.0000 16123.7383 -52481.5111 335.4141 25.3065 34.4413 240990.2116 25.3065 34.4413 ENERGY: 417 433.7018 1195.3364 901.3227 66.2932 -77424.6003 6217.2591 0.0000 0.0000 16129.0967 -52481.5904 335.5255 53.9472 64.4959 240990.2116 53.9472 64.4959 ENERGY: 418 441.9270 1199.2223 903.2175 67.1881 -77431.8532 6216.1089 0.0000 0.0000 16123.2592 -52480.9303 335.4041 81.1557 93.1040 240990.2116 81.1557 93.1040 ENERGY: 419 445.6333 1205.1207 903.5675 67.3650 -77433.6536 6216.5909 0.0000 0.0000 16114.9650 -52480.4112 335.2316 106.4447 119.3656 240990.2116 106.4447 119.3656 TIMING: 420 CPU: 1732.64, 4.10914/step Wall: 1732.64, 4.10914/step, 0.0913141 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 440.1822 1213.1778 903.0720 66.2631 -77433.2840 6218.5878 0.0000 0.0000 16111.5086 -52480.4925 335.1597 129.3258 143.0049 240990.2116 129.3258 143.0049 ENERGY: 421 428.3663 1224.7626 903.0302 63.9698 -77435.5468 6222.1792 0.0000 0.0000 16112.5410 -52480.6978 335.1811 147.1397 160.7267 240990.2116 147.1397 160.7267 ENERGY: 422 417.2839 1237.7210 904.6292 61.2702 -77444.5171 6227.0102 0.0000 0.0000 16116.2060 -52480.3966 335.2574 154.4964 166.3920 240990.2116 154.4964 166.3920 ENERGY: 423 411.8287 1244.1703 908.0235 59.3452 -77461.7535 6231.0887 0.0000 0.0000 16127.5333 -52479.7640 335.4930 144.4793 152.9374 240990.2116 144.4793 152.9374 ENERGY: 424 411.9283 1238.6327 911.9537 59.0953 -77485.8989 6230.3197 0.0000 0.0000 16153.7670 -52480.2021 336.0387 109.7429 114.2992 240990.2116 109.7429 114.2992 ENERGY: 425 414.5031 1226.8355 914.5262 60.6232 -77512.5811 6225.4490 0.0000 0.0000 16189.4519 -52481.1923 336.7811 54.6394 57.7861 240990.2116 54.6394 57.7861 ENERGY: 426 416.1067 1218.4261 914.4135 63.3857 -77534.9069 6220.1398 0.0000 0.0000 16220.7903 -52481.6447 337.4330 -6.3944 -1.9649 240990.2116 -6.3944 -1.9649 ENERGY: 427 413.9594 1215.0354 911.5459 66.7124 -77545.8504 6216.5914 0.0000 0.0000 16240.6311 -52481.3748 337.8457 -60.1504 -52.5947 240990.2116 -60.1504 -52.5947 ENERGY: 428 407.2315 1209.8606 907.0497 70.0751 -77541.9006 6214.8765 0.0000 0.0000 16251.9337 -52480.8736 338.0809 -97.3008 -86.7828 240990.2116 -97.3008 -86.7828 ENERGY: 429 399.2526 1196.0369 902.7256 72.9824 -77525.1437 6212.1611 0.0000 0.0000 16261.2339 -52480.7512 338.2743 -117.2203 -104.6294 240990.2116 -117.2203 -104.6294 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 397.0369 1174.6846 900.3590 74.8276 -77502.8224 6205.0151 0.0000 0.0000 16269.7270 -52481.1722 338.4510 -124.2928 -110.6823 240990.2116 -124.2928 -110.6823 ENERGY: 431 405.6538 1156.0937 900.9150 75.0447 -77483.8660 6193.0381 0.0000 0.0000 16271.6805 -52481.4401 338.4916 -121.6200 -107.1069 240990.2116 -121.6200 -107.1069 ENERGY: 432 422.1623 1151.5184 903.8354 73.4736 -77474.2406 6178.6621 0.0000 0.0000 16263.7010 -52480.8878 338.3256 -107.1823 -92.5815 240990.2116 -107.1823 -92.5815 ENERGY: 433 437.1139 1162.1116 907.0740 70.4608 -77474.1078 6163.8535 0.0000 0.0000 16253.5614 -52479.9326 338.1147 -80.7018 -67.5774 240990.2116 -80.7018 -67.5774 ENERGY: 434 443.4414 1177.3352 908.2731 66.7538 -77478.9751 6149.1055 0.0000 0.0000 16254.3348 -52479.7312 338.1308 -47.9827 -38.2989 240990.2116 -47.9827 -38.2989 ENERGY: 435 442.4134 1185.9241 906.1944 63.5051 -77482.7468 6135.2483 0.0000 0.0000 16268.7541 -52480.7074 338.4308 -20.0946 -13.7213 240990.2116 -20.0946 -13.7213 ENERGY: 436 439.3340 1187.3899 901.2965 61.9553 -77479.7488 6124.5871 0.0000 0.0000 16283.1558 -52482.0301 338.7304 -4.4922 0.5343 240990.2116 -4.4922 0.5343 ENERGY: 437 435.2788 1191.0011 895.3393 62.6198 -77465.0951 6119.4422 0.0000 0.0000 16278.8771 -52482.5367 338.6414 -1.5926 5.2331 240990.2116 -1.5926 5.2331 ENERGY: 438 426.5355 1203.3673 890.4080 64.8666 -77435.4827 6119.9218 0.0000 0.0000 16248.4867 -52481.8967 338.0092 -6.0564 4.5952 240990.2116 -6.0564 4.5952 ENERGY: 439 412.3795 1218.2959 887.7739 67.4329 -77391.2905 6123.8650 0.0000 0.0000 16200.7553 -52480.7881 337.0162 -11.9395 2.2825 240990.2116 -11.9395 2.2825 TIMING: 440 CPU: 1814.82, 4.10901/step Wall: 1814.82, 4.10901/step, 0.0684835 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 399.8402 1222.4715 887.2902 69.2937 -77338.5015 6128.2549 0.0000 0.0000 16151.2019 -52480.1491 335.9854 -16.4803 -0.6708 240990.2116 -16.4803 -0.6708 ENERGY: 441 397.5020 1211.7543 888.0205 70.1066 -77287.9309 6131.1925 0.0000 0.0000 16109.2725 -52480.0823 335.1132 -19.0648 -3.1050 240990.2116 -19.0648 -3.1050 ENERGY: 442 405.0910 1196.7926 889.1686 70.1045 -77251.1623 6133.3560 0.0000 0.0000 16076.8474 -52479.8021 334.4386 -14.3481 1.1308 240990.2116 -14.3481 1.1308 ENERGY: 443 412.4132 1191.4879 890.2420 69.7294 -77236.3007 6136.1863 0.0000 0.0000 16057.0812 -52479.1607 334.0274 5.0476 19.9632 240990.2116 5.0476 19.9632 ENERGY: 444 409.8925 1199.9547 890.8663 69.3028 -77245.9200 6139.7360 0.0000 0.0000 16057.4017 -52478.7660 334.0341 41.9988 54.9389 240990.2116 41.9988 54.9389 ENERGY: 445 398.4174 1214.0274 890.7504 68.9065 -77277.5552 6144.0486 0.0000 0.0000 16082.3638 -52479.0412 334.5534 89.8664 99.0413 240990.2116 89.8664 99.0413 ENERGY: 446 387.6375 1220.2708 889.7698 68.4694 -77324.4120 6150.5677 0.0000 0.0000 16127.8219 -52479.8750 335.4990 137.3468 141.6926 240990.2116 137.3468 141.6926 ENERGY: 447 385.6904 1211.3351 888.0427 67.9576 -77376.3780 6160.8671 0.0000 0.0000 16181.3946 -52481.0904 336.6135 174.0213 174.8252 240990.2116 174.0213 174.8252 ENERGY: 448 391.6924 1193.3488 885.8877 67.4945 -77422.2997 6175.9492 0.0000 0.0000 16225.7053 -52482.2217 337.5352 197.0994 197.6728 240990.2116 197.0994 197.6728 ENERGY: 449 397.7563 1181.1043 883.7087 67.2067 -77453.6694 6196.2509 0.0000 0.0000 16245.1068 -52482.5357 337.9388 211.4270 215.8674 240990.2116 211.4270 215.8674 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 397.3121 1183.4119 881.8769 66.9976 -77467.4178 6220.0952 0.0000 0.0000 16236.0967 -52481.6274 337.7514 224.7555 234.3995 240990.2116 224.7555 234.3995 ENERGY: 451 391.0052 1192.6647 880.6066 66.7813 -77466.1034 6243.3530 0.0000 0.0000 16211.3504 -52480.3422 337.2366 239.4076 252.8207 240990.2116 239.4076 252.8207 ENERGY: 452 385.2424 1192.9821 879.9751 66.9071 -77454.7279 6261.8764 0.0000 0.0000 16187.5506 -52480.1942 336.7415 252.6537 267.4547 240990.2116 252.6537 267.4547 ENERGY: 453 386.2229 1180.1919 880.1023 67.9044 -77436.8671 6274.0477 0.0000 0.0000 16167.1924 -52481.2056 336.3180 261.3174 276.5510 240990.2116 261.3174 276.5510 ENERGY: 454 395.0396 1166.0333 881.3213 69.7415 -77413.8522 6281.2937 0.0000 0.0000 16138.7559 -52481.6669 335.7265 267.0545 282.5770 240990.2116 267.0545 282.5770 ENERGY: 455 406.7270 1161.0526 884.1168 71.6463 -77386.9700 6285.7863 0.0000 0.0000 16096.8506 -52480.7904 334.8547 273.6754 288.8161 240990.2116 273.6754 288.8161 ENERGY: 456 413.3351 1163.6568 888.6830 72.7081 -77359.6690 6288.5939 0.0000 0.0000 16053.1257 -52479.5665 333.9452 282.7857 295.7558 240990.2116 282.7857 295.7558 ENERGY: 457 409.7196 1167.5443 894.3690 72.5244 -77337.8162 6290.3695 0.0000 0.0000 16024.0757 -52479.2137 333.3408 290.9528 300.7446 240990.2116 290.9528 300.7446 ENERGY: 458 398.0182 1171.8824 899.7610 71.3334 -77327.2313 6291.5247 0.0000 0.0000 16014.9565 -52479.7552 333.1511 292.9047 299.5803 240990.2116 292.9047 299.5803 ENERGY: 459 385.9652 1180.6277 903.4608 69.7364 -77330.7922 6291.7280 0.0000 0.0000 16018.9983 -52480.2757 333.2352 284.9274 289.8641 240990.2116 284.9274 289.8641 TIMING: 460 CPU: 1896.97, 4.10726/step Wall: 1896.97, 4.10726/step, 0.0456362 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 380.2085 1193.6901 904.6426 68.4224 -77346.6438 6289.8522 0.0000 0.0000 16029.6962 -52480.1318 333.4578 269.6706 274.4391 240990.2116 269.6706 274.4391 ENERGY: 461 381.8206 1202.8074 903.2027 67.9987 -77368.7907 6284.2096 0.0000 0.0000 16048.8474 -52479.9044 333.8562 255.1206 260.6596 240990.2116 255.1206 260.6596 ENERGY: 462 388.2327 1198.8851 899.9062 68.6849 -77389.6460 6273.8033 0.0000 0.0000 16079.7869 -52480.3470 334.4998 250.4251 257.5598 240990.2116 250.4251 257.5598 ENERGY: 463 397.4863 1182.2837 896.0195 70.0136 -77403.0785 6259.1045 0.0000 0.0000 16116.8188 -52481.3522 335.2701 261.4485 270.9840 240990.2116 261.4485 270.9840 ENERGY: 464 408.5876 1163.8011 892.4385 71.0774 -77405.6669 6241.2369 0.0000 0.0000 16146.5156 -52482.0099 335.8879 287.2815 299.7802 240990.2116 287.2815 299.7802 ENERGY: 465 418.8078 1154.1579 889.4975 71.2332 -77396.6121 6221.0189 0.0000 0.0000 16160.1383 -52481.7584 336.1713 321.7126 335.7249 240990.2116 321.7126 335.7249 ENERGY: 466 424.0917 1153.1409 887.5410 70.4648 -77376.9936 6199.5704 0.0000 0.0000 16160.9920 -52481.1929 336.1890 354.5794 367.8789 240990.2116 354.5794 367.8789 ENERGY: 467 423.5002 1152.5213 887.0262 69.1422 -77349.6870 6180.1805 0.0000 0.0000 16156.1083 -52481.2082 336.0875 376.5659 387.7921 240990.2116 376.5659 387.7921 ENERGY: 468 420.6564 1148.8121 887.9481 67.6877 -77319.1703 6167.2456 0.0000 0.0000 16145.3249 -52481.4954 335.8631 381.8691 391.1960 240990.2116 381.8691 391.1960 ENERGY: 469 418.4821 1147.1022 889.5998 66.4259 -77290.7502 6163.3373 0.0000 0.0000 16124.5733 -52481.2296 335.4314 368.7498 377.4652 240990.2116 368.7498 377.4652 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 414.4923 1152.1932 891.0628 65.4648 -77268.9651 6168.1216 0.0000 0.0000 16097.3112 -52480.3192 334.8643 341.3966 350.3221 240990.2116 341.3966 350.3221 ENERGY: 471 404.7386 1161.0820 891.9144 64.5988 -77256.9004 6179.2828 0.0000 0.0000 16075.6374 -52479.6464 334.4135 306.8091 316.1083 240990.2116 306.8091 316.1083 ENERGY: 472 392.0523 1165.7237 892.4487 63.4366 -77255.8639 6193.9912 0.0000 0.0000 16068.3270 -52479.8845 334.2614 270.5961 279.6245 240990.2116 270.5961 279.6245 ENERGY: 473 386.4467 1161.4027 893.3450 61.7979 -77265.1412 6209.9818 0.0000 0.0000 16071.4558 -52480.7112 334.3265 234.1368 242.9240 240990.2116 234.1368 242.9240 ENERGY: 474 394.6650 1151.2020 895.2703 60.0348 -77282.6067 6226.7145 0.0000 0.0000 16073.6414 -52481.0787 334.3719 200.6956 209.7110 240990.2116 200.6956 209.7110 ENERGY: 475 410.8613 1141.1679 898.6181 58.8400 -77305.4690 6244.8297 0.0000 0.0000 16070.5978 -52480.5541 334.3086 178.2805 187.9996 240990.2116 178.2805 187.9996 ENERGY: 476 421.2178 1133.4678 903.2378 58.7544 -77330.0381 6263.8238 0.0000 0.0000 16069.2629 -52480.2736 334.2809 174.5376 184.9510 240990.2116 174.5376 184.9510 ENERGY: 477 418.5130 1128.4595 908.4059 59.9448 -77351.2695 6281.6309 0.0000 0.0000 16073.2307 -52481.0848 334.3634 190.0973 200.8880 240990.2116 190.0973 200.8880 ENERGY: 478 408.8642 1128.7907 913.2543 62.3177 -77364.1318 6296.4975 0.0000 0.0000 16072.4537 -52481.9537 334.3472 218.4328 229.5540 240990.2116 218.4328 229.5540 ENERGY: 479 402.1904 1135.8139 917.0910 65.6374 -77366.4596 6307.7291 0.0000 0.0000 16056.6320 -52481.3658 334.0181 252.2741 263.1945 240990.2116 252.2741 263.1945 TIMING: 480 CPU: 1979.25, 4.11384/step Wall: 1979.25, 4.11384/step, 0.0228547 hours remaining, 54304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 399.5046 1144.2014 919.2369 69.4993 -77360.3060 6314.0610 0.0000 0.0000 16034.0703 -52479.7325 333.5488 286.7499 296.1540 240990.2116 286.7499 296.1540 ENERGY: 481 394.1253 1145.3237 919.0307 73.3072 -77350.1481 6313.4478 0.0000 0.0000 16025.7608 -52479.1525 333.3759 317.8731 325.0856 240990.2116 317.8731 325.0856 ENERGY: 482 383.8647 1138.2159 916.4438 76.3702 -77339.6196 6305.3290 0.0000 0.0000 16038.8980 -52480.4979 333.6492 341.8641 348.0986 240990.2116 341.8641 348.0986 ENERGY: 483 375.6169 1134.1827 912.5457 78.0497 -77330.1092 6292.4255 0.0000 0.0000 16055.0605 -52482.2281 333.9854 357.2795 364.9208 240990.2116 357.2795 364.9208 ENERGY: 484 375.6613 1145.5099 908.9971 77.9282 -77321.0368 6278.9376 0.0000 0.0000 16052.0432 -52481.9594 333.9226 367.1450 378.4267 240990.2116 367.1450 378.4267 ENERGY: 485 380.6145 1168.7466 906.9247 75.9908 -77311.8006 6266.0787 0.0000 0.0000 16033.4533 -52479.9919 333.5359 375.9233 390.1141 240990.2116 375.9233 390.1141 ENERGY: 486 382.9513 1185.3471 906.3361 72.7534 -77302.5454 6251.8866 0.0000 0.0000 16024.2343 -52479.0365 333.3441 383.1387 397.7028 240990.2116 383.1387 397.7028 ENERGY: 487 382.7077 1183.0906 906.6098 69.2200 -77293.6171 6235.4616 0.0000 0.0000 16036.2670 -52480.2603 333.5945 383.5972 396.9098 240990.2116 383.5972 396.9098 ENERGY: 488 386.9129 1169.2957 907.2733 66.3938 -77284.7199 6218.8011 0.0000 0.0000 16054.5313 -52481.5119 333.9744 372.5649 384.6639 240990.2116 372.5649 384.6639 ENERGY: 489 396.9419 1158.2850 908.1825 64.5419 -77275.7554 6203.9644 0.0000 0.0000 16062.7911 -52481.0485 334.1462 349.6586 360.4903 240990.2116 349.6586 360.4903 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 403.5335 1154.9489 909.3605 63.1828 -77267.7695 6191.1032 0.0000 0.0000 16065.5860 -52480.0546 334.2044 317.6683 327.0260 240990.2116 317.6683 327.0260 ENERGY: 491 398.5337 1156.9015 910.9881 61