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 8 aegir jphillip Info: Running on 8 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 11616 kB of memory in use. Info: Entering startup phase 1 with 11616 kB of memory in use. Info: Entering startup phase 2 with 15232 kB of memory in use. Info: Entering startup phase 3 with 15232 kB of memory in use. Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: REMOVING COM VELOCITY 0.0197927 -0.0177532 0.0497845 Info: Entering startup phase 4 with 18752 kB of memory in use. Info: PME using 8 (max of 8 and 8) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 18752 kB of memory in use. Info: Entering startup phase 6 with 18752 kB of memory in use. Info: Entering startup phase 7 with 18752 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 18752 kB of memory in use. Info: Finished startup with 18752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 73.9716 341.1111 741.0431 9.3712 -72142.3826 4122.0589 0.0000 0.0000 14361.9664 -52492.8604 298.7648 14944.6578 -2270.9341 240990.2116 14944.6578 -2270.9341 ENERGY: 1 145.2364 508.5624 752.8893 15.8346 -72214.3866 4055.3620 0.0000 0.0000 14247.8108 -52488.6911 296.3901 -2451.2907 -2422.5285 240990.2116 -2451.2907 -2422.5285 ENERGY: 2 288.1575 880.6325 783.3147 32.0992 -72424.1908 3948.0988 0.0000 0.0000 14026.3342 -52465.5538 291.7828 -2704.8920 -2692.3614 240990.2116 -2704.8920 -2692.3614 ENERGY: 3 373.6604 1162.5920 821.2651 51.0630 -72722.3044 3861.3825 0.0000 0.0000 13999.9111 -52452.4303 291.2332 -2885.4576 -2896.5312 240990.2116 -2885.4576 -2896.5312 ENERGY: 4 353.6959 1175.0362 854.8949 65.3633 -73042.3967 3788.3620 0.0000 0.0000 14338.3303 -52466.7141 298.2731 -2974.2646 -3006.5136 240990.2116 -2974.2646 -3006.5136 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7480 3723.7745 0.0000 0.0000 14853.2530 -52491.3144 308.9848 -3020.0908 -3049.0826 240990.2116 -3020.0908 -3049.0826 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9658 3674.4474 0.0000 0.0000 15210.4565 -52500.7987 316.4155 -3050.2399 -3053.4437 240990.2116 -3050.2399 -3053.4437 ENERGY: 7 308.5787 950.0685 897.6831 63.7439 -73629.9534 3646.5953 0.0000 0.0000 15273.2736 -52490.0102 317.7223 -3049.6108 -3027.1900 240990.2116 -3049.6108 -3027.1900 ENERGY: 8 328.6361 1091.0772 901.3505 57.9716 -73675.5590 3639.5828 0.0000 0.0000 15182.1874 -52474.7535 315.8275 -2996.0726 -2967.6952 240990.2116 -2996.0726 -2967.6952 ENERGY: 9 315.0240 1156.8761 904.1698 54.9252 -73697.2243 3648.4028 0.0000 0.0000 15147.3485 -52470.4780 315.1027 -2905.9083 -2889.7015 240990.2116 -2905.9083 -2889.7015 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 300.8961 1088.6027 907.4039 55.4595 -73734.2352 3670.1182 0.0000 0.0000 15234.6392 -52477.1156 316.9186 -2826.6118 -2823.8839 240990.2116 -2826.6118 -2823.8839 ENERGY: 11 317.0578 974.0711 911.7246 58.7547 -73811.3321 3707.1124 0.0000 0.0000 15358.7822 -52483.8294 319.5011 -2785.5626 -2784.0362 240990.2116 -2785.5626 -2784.0362 ENERGY: 12 342.7677 937.8013 916.5801 63.0218 -73933.8026 3762.9378 0.0000 0.0000 15427.2689 -52483.4250 320.9258 -2762.6653 -2753.0221 240990.2116 -2762.6653 -2753.0221 ENERGY: 13 337.7367 1009.3959 919.7976 66.3829 -74090.5308 3837.2058 0.0000 0.0000 15441.3689 -52478.6431 321.2191 -2722.0114 -2707.9606 240990.2116 -2722.0114 -2707.9606 ENERGY: 14 303.3975 1104.6627 918.9487 67.5582 -74261.1331 3926.4439 0.0000 0.0000 15463.9891 -52476.1329 321.6896 -2655.7461 -2647.9335 240990.2116 -2655.7461 -2647.9335 ENERGY: 15 282.4928 1124.0829 913.7324 66.1332 -74423.3501 4028.1114 0.0000 0.0000 15530.3447 -52478.4527 323.0700 -2585.7305 -2587.6657 240990.2116 -2585.7305 -2587.6657 ENERGY: 16 299.1266 1055.6379 906.9678 62.5352 -74559.6456 4142.1931 0.0000 0.0000 15610.2182 -52482.9669 324.7316 -2526.3973 -2529.3817 240990.2116 -2526.3973 -2529.3817 ENERGY: 17 326.7572 977.8311 902.8899 57.9115 -74662.5293 4269.4158 0.0000 0.0000 15641.8515 -52485.8724 325.3896 -2461.5771 -2452.4415 240990.2116 -2461.5771 -2452.4415 ENERGY: 18 328.5901 971.5835 903.9740 53.7964 -74736.9988 4408.5955 0.0000 0.0000 15585.3013 -52485.1580 324.2132 -2361.1588 -2336.1483 240990.2116 -2361.1588 -2336.1483 ENERGY: 19 309.8567 1040.1394 909.0056 51.4731 -74799.3021 4555.5709 0.0000 0.0000 15452.3439 -52480.9124 321.4474 -2217.5349 -2185.3974 240990.2116 -2217.5349 -2185.3974 TIMING: 20 CPU: 11.5319, 0.546002/step Wall: 11.5319, 0.546002/step, 0.0728003 hours remaining, 22080 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 307.0829 1112.4940 914.2133 51.4044 -74871.0190 4704.5806 0.0000 0.0000 15306.0070 -52475.2368 318.4032 -2050.3535 -2024.5667 240990.2116 -2050.3535 -2024.5667 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5967 4850.6643 0.0000 0.0000 15228.4260 -52472.2425 316.7893 -1881.4988 -1868.8771 240990.2116 -1881.4988 -1868.8771 ENERGY: 22 359.2693 1050.6983 915.2429 55.8746 -75107.7695 4991.1973 0.0000 0.0000 15260.1320 -52475.3550 317.4489 -1717.2367 -1713.3667 240990.2116 -1717.2367 -1713.3667 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9908 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 -52480.4354 320.9523 -1262.0848 -1252.0060 240990.2116 -1262.0848 -1252.0060 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5112 5493.4817 0.0000 0.0000 15425.3851 -52474.0198 320.8866 -1145.0672 -1141.0000 240990.2116 -1145.0672 -1141.0000 ENERGY: 27 363.8986 1180.4141 921.4045 68.7138 -76109.4396 5599.1165 0.0000 0.0000 15501.6725 -52474.2196 322.4736 -1045.5414 -1047.8543 240990.2116 -1045.5414 -1047.8543 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3741 5695.9582 0.0000 0.0000 15654.3242 -52481.8642 325.6491 -960.8291 -961.6723 240990.2116 -960.8291 -961.6723 ENERGY: 29 310.1963 1050.5200 925.4630 70.5640 -76412.9790 5786.8572 0.0000 0.0000 15780.8058 -52488.5727 328.2802 -894.7535 -885.2791 240990.2116 -894.7535 -885.2791 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 305.6192 1067.1700 925.0941 69.4952 -76519.6368 5873.4626 0.0000 0.0000 15792.4197 -52486.3760 328.5218 -848.6581 -828.3050 240990.2116 -848.6581 -828.3050 ENERGY: 31 328.8895 1135.9340 923.1356 67.0784 -76607.8134 5955.0206 0.0000 0.0000 15720.1499 -52477.6054 327.0184 -812.4026 -790.1193 240990.2116 -812.4026 -790.1193 ENERGY: 32 349.2859 1173.6353 919.4882 63.7243 -76691.4579 6030.0395 0.0000 0.0000 15682.9731 -52472.3116 326.2451 -772.5714 -758.2386 240990.2116 -772.5714 -758.2386 ENERGY: 33 347.0754 1133.3606 914.8647 60.1425 -76782.9339 6098.1568 0.0000 0.0000 15753.1019 -52476.2320 327.7039 -729.4314 -724.6204 240990.2116 -729.4314 -724.6204 ENERGY: 34 338.0137 1058.4219 910.8657 57.0702 -76888.4004 6160.8355 0.0000 0.0000 15879.0836 -52484.1097 330.3246 -697.0104 -694.2930 240990.2116 -697.0104 -694.2930 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1000 6220.1115 0.0000 0.0000 15955.8294 -52486.4753 331.9212 -683.2516 -675.1102 240990.2116 -683.2516 -675.1102 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5059 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 -677.1728 -664.0119 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1799 6331.2730 0.0000 0.0000 15932.6981 -52475.6104 331.4400 -658.3265 -646.8615 240990.2116 -658.3265 -646.8615 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4689 6383.9144 0.0000 0.0000 15977.0227 -52476.6957 332.3620 -617.7374 -611.9358 240990.2116 -617.7374 -611.9358 ENERGY: 39 375.9354 1102.2935 898.7986 55.5105 -77422.0564 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: 22.4829, 0.547551/step Wall: 22.4829, 0.547551/step, 0.0699648 hours remaining, 22240 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 -77609.8041 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 -130.0853 -124.9460 ENERGY: 46 381.2736 1027.8432 904.2930 56.8815 -77643.7499 6683.9855 0.0000 0.0000 16105.5340 -52483.9390 335.0354 -105.7645 -97.9783 240990.2116 -105.7645 -97.9783 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9529 6687.9083 0.0000 0.0000 16106.4408 -52482.8076 335.0542 -103.2875 -91.0153 240990.2116 -103.2875 -91.0153 ENERGY: 48 363.2635 1122.3079 909.0079 60.3501 -77689.6414 6686.4989 0.0000 0.0000 16068.9961 -52479.2170 334.2753 -113.9177 -100.5458 240990.2116 -113.9177 -100.5458 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5888 333.7575 -130.7802 -120.5479 240990.2116 -130.7802 -120.5479 Load balancing step 0 starting at 38.507616 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.2 max=29.7389 avg=24.7824 Info: Refinement at overLoad=1.02 Info: min = 24.6778 processor 6 Info: max = 25.2555 processor 7 Info: total = 198.259 average = 24.7824 Alg7 finish time: 0.088626. Info: Initial time: 8 CPUs 0.548071 s/step 3.17171 days/ns 22368 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 358.0264 1141.0220 912.9842 63.4317 -77687.4264 6665.5170 0.0000 0.0000 16068.8266 -52477.6185 334.2718 -146.2266 -138.9751 240990.2116 -146.2266 -138.9751 ENERGY: 51 353.1196 1085.0695 913.1889 63.3490 -77673.1211 6648.0827 0.0000 0.0000 16128.9440 -52481.3676 335.5224 -149.9146 -140.9580 240990.2116 -149.9146 -140.9580 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7671 6630.3837 0.0000 0.0000 16173.0558 -52483.7300 336.4400 -134.3702 -119.6393 240990.2116 -134.3702 -119.6393 ENERGY: 53 349.6319 1061.2560 911.7720 60.3753 -77646.9607 6613.8347 0.0000 0.0000 16167.9174 -52482.1734 336.3331 -101.1690 -82.4618 240990.2116 -101.1690 -82.4618 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9866 6597.1811 0.0000 0.0000 16134.3986 -52478.3921 335.6358 -59.4736 -42.4798 240990.2116 -59.4736 -42.4798 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5871 -52476.4935 335.4317 -18.4551 -7.1701 240990.2116 -18.4551 -7.1701 ENERGY: 56 382.5347 1094.9668 906.6678 55.6669 -77642.5681 6559.5739 0.0000 0.0000 16164.5283 -52478.6296 336.2626 13.7007 20.6230 240990.2116 13.7007 20.6230 ENERGY: 57 367.2736 1069.9175 906.9554 55.6944 -77649.3016 6541.4899 0.0000 0.0000 16225.8026 -52482.1682 337.5373 28.8216 35.6503 240990.2116 28.8216 35.6503 ENERGY: 58 354.7657 1071.8503 909.4644 56.7746 -77663.5798 6526.8082 0.0000 0.0000 16261.0648 -52482.8518 338.2708 19.2996 28.0737 240990.2116 19.2996 28.0737 ENERGY: 59 356.7072 1099.7777 912.9111 58.6999 -77685.1254 6515.3067 0.0000 0.0000 16261.6992 -52480.0236 338.2840 -16.4677 -7.7766 240990.2116 -16.4677 -7.7766 TIMING: 60 CPU: 33.9487, 0.573293/step Wall: 33.9487, 0.573293/step, 0.0700691 hours remaining, 22720 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 -77736.3885 6500.1017 0.0000 0.0000 16312.4442 -52478.7024 339.3396 -125.0487 -122.9177 240990.2116 -125.0487 -122.9177 ENERGY: 62 355.1122 1068.2268 912.3480 65.1771 -77759.5975 6497.6923 0.0000 0.0000 16378.0518 -52482.9893 340.7044 -176.3999 -172.8599 240990.2116 -176.3999 -172.8599 ENERGY: 63 355.4019 1053.7793 909.7304 66.3369 -77775.6757 6499.4180 0.0000 0.0000 16405.9769 -52485.0323 341.2853 -216.4685 -206.6981 240990.2116 -216.4685 -206.6981 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1476 6503.8340 0.0000 0.0000 16368.5704 -52482.4172 340.5072 -235.3547 -218.7895 240990.2116 -235.3547 -218.7895 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7904 6508.1068 0.0000 0.0000 16300.6174 -52478.4452 339.0936 -221.3800 -202.7414 240990.2116 -221.3800 -202.7414 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5648 6510.2764 0.0000 0.0000 16255.4514 -52477.7506 338.1540 -173.2016 -157.4650 240990.2116 -173.2016 -157.4650 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1827 6510.5764 0.0000 0.0000 16243.1326 -52480.4850 337.8978 -104.9135 -93.0750 240990.2116 -104.9135 -93.0750 ENERGY: 68 354.4061 1099.4204 919.7701 57.5127 -77651.2856 6509.9609 0.0000 0.0000 16227.5860 -52482.6294 337.5744 -36.7735 -26.1544 240990.2116 -36.7735 -26.1544 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9245 -52481.2885 336.5829 20.9971 33.0932 240990.2116 20.9971 33.0932 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 375.8960 1139.3012 923.9086 55.0828 -77598.6803 6508.3801 0.0000 0.0000 16118.2121 -52477.8995 335.2991 72.2625 84.5544 240990.2116 72.2625 84.5544 ENERGY: 71 373.9316 1175.5243 923.6876 56.7461 -77601.5177 6507.1367 0.0000 0.0000 16088.3219 -52476.1695 334.6773 118.4828 127.4816 240990.2116 118.4828 127.4816 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5411 6505.7668 0.0000 0.0000 16114.6420 -52477.4851 335.2249 151.2445 155.4818 240990.2116 151.2445 155.4818 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 6510.7338 0.0000 0.0000 16245.7312 -52481.8494 337.9518 148.9934 154.2105 240990.2116 148.9934 154.2105 ENERGY: 75 391.8254 1098.5707 914.3014 64.4260 -77755.9526 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 110.3229 240990.2116 94.8431 110.3229 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5515 6513.2750 0.0000 0.0000 16290.9446 -52481.3169 338.8924 61.4426 76.9981 240990.2116 61.4426 76.9981 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3955 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1870 36.4395 240990.2116 24.1870 36.4395 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0986 6488.8558 0.0000 0.0000 16250.0518 -52479.2866 338.0417 -10.5291 -1.7790 240990.2116 -10.5291 -1.7790 TIMING: 80 CPU: 45.3877, 0.571948/step Wall: 45.3877, 0.571948/step, 0.0667273 hours remaining, 22816 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 360.5217 1151.9700 911.4447 62.1148 -77686.7046 6473.9131 0.0000 0.0000 16246.4229 -52480.3175 337.9662 -33.0158 -25.0678 240990.2116 -33.0158 -25.0678 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1061 6459.4713 0.0000 0.0000 16240.5308 -52482.1520 337.8437 -40.5944 -30.5881 240990.2116 -40.5944 -30.5881 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6831 6446.1512 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4439 -27.2920 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 16119.6119 -52475.5221 335.3282 -27.1224 -17.2084 240990.2116 -27.1224 -17.2084 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6831 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 -10.5026 -2.8185 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5543 6395.3271 0.0000 0.0000 16233.1964 -52481.3790 337.6911 8.3571 16.4134 240990.2116 8.3571 16.4134 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0644 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8943 29.5933 240990.2116 17.8943 29.5933 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2915 6372.8646 0.0000 0.0000 16289.5262 -52483.2950 338.8629 15.3306 29.8227 240990.2116 15.3306 29.8227 ENERGY: 89 384.1404 1190.2533 896.6126 61.5171 -77617.2855 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0632 240990.2116 9.0560 22.0632 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 392.1891 1221.9194 893.4727 61.9347 -77619.9876 6366.4125 0.0000 0.0000 16207.6553 -52476.4039 337.1598 10.9058 19.1717 240990.2116 10.9058 19.1717 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9840 6367.2689 0.0000 0.0000 16225.7010 -52479.1283 337.5352 22.6966 27.5769 240990.2116 22.6966 27.5769 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4687 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 -77575.7851 6380.5875 0.0000 0.0000 16251.8709 -52482.6477 338.0796 40.2315 50.2633 240990.2116 40.2315 50.2633 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6240 6393.8371 0.0000 0.0000 16211.1925 -52479.3388 337.2333 37.3863 50.1394 240990.2116 37.3863 50.1394 ENERGY: 95 393.2111 1158.3764 896.6798 58.9885 -77571.6953 6408.6745 0.0000 0.0000 16178.8807 -52476.8844 336.5612 29.7355 41.1923 240990.2116 29.7355 41.1923 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7189 6422.5286 0.0000 0.0000 16188.4769 -52478.1901 336.7608 14.2797 22.5108 240990.2116 14.2797 22.5108 ENERGY: 97 392.0560 1108.3808 902.4610 65.0753 -77607.1880 6434.1154 0.0000 0.0000 16223.5908 -52481.5089 337.4913 -15.3698 -8.0637 240990.2116 -15.3698 -8.0637 ENERGY: 98 400.6824 1086.3940 904.3276 68.3805 -77626.2540 6443.3701 0.0000 0.0000 16240.1558 -52482.9436 337.8358 -57.4697 -47.2069 240990.2116 -57.4697 -47.2069 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3332 6451.2853 0.0000 0.0000 16217.8073 -52481.4049 337.3709 -97.1732 -82.6805 240990.2116 -97.1732 -82.6805 Load balancing step 1 starting at 67.216234 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 0=1.02 dCurOverload=1.01567 max=25.7314 avg=25.3344 Info: Refinement at overLoad=1.02 Info: min = 25.069 processor 6 Info: max = 25.7314 processor 7 Info: total = 202.676 average = 25.3344 TIMING: 100 CPU: 56.7212, 0.566677/step Wall: 56.7212, 0.566676/step, 0.0629641 hours remaining, 22912 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 16146.8106 -52478.9314 335.8940 -120.7442 -108.6591 240990.2116 -120.7442 -108.6591 ENERGY: 102 390.1598 1162.7634 907.4942 67.6798 -77605.9102 6464.3259 0.0000 0.0000 16133.3723 -52480.1148 335.6145 -118.4225 -110.4664 240990.2116 -118.4225 -110.4664 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0017 6460.5856 0.0000 0.0000 16121.4900 -52480.8205 335.3673 -121.0433 -113.6106 240990.2116 -121.0433 -113.6106 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5202 6452.8823 0.0000 0.0000 16100.7750 -52480.5477 334.9364 -123.4269 -112.8313 240990.2116 -123.4269 -112.8313 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9864 6441.9509 0.0000 0.0000 16073.4522 -52480.1555 334.3680 -116.8234 -102.4680 240990.2116 -116.8234 -102.4680 ENERGY: 106 403.6050 1146.8431 906.3585 55.4419 -77463.7275 6427.1484 0.0000 0.0000 16044.3944 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 -103.4937 -88.0084 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1689 6407.9754 0.0000 0.0000 16017.7259 -52479.1766 333.2088 -93.0228 -79.8239 240990.2116 -93.0228 -79.8239 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2874 6384.9925 0.0000 0.0000 16003.2965 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 -90.5147 -80.1987 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4678 6359.3773 0.0000 0.0000 16012.4253 -52478.2738 333.0985 -90.1338 -80.9984 240990.2116 -90.1338 -80.9984 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 -77352.7915 6333.3760 0.0000 0.0000 16042.0033 -52479.6580 333.7138 -83.6152 -73.5985 240990.2116 -83.6152 -73.5985 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0388 6309.9845 0.0000 0.0000 16073.2136 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 -69.8288 -59.0422 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8191 6291.3228 0.0000 0.0000 16094.2135 -52479.7567 334.7999 -54.6198 -45.3232 240990.2116 -54.6198 -45.3232 ENERGY: 113 378.8595 1164.9401 907.2799 62.2919 -77387.2199 6277.9621 0.0000 0.0000 16117.5980 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 -42.1854 -36.6226 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7065 6268.8409 0.0000 0.0000 16162.6887 -52478.7758 336.2243 -33.8518 -31.1138 240990.2116 -33.8518 -31.1138 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1209 6261.6426 0.0000 0.0000 16222.3866 -52481.4173 337.4662 -33.4291 -29.7782 240990.2116 -33.4291 -29.7782 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0959 6254.6193 0.0000 0.0000 16260.9117 -52483.5367 338.2676 -47.0008 -39.5588 240990.2116 -47.0008 -39.5588 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6928 6247.9541 0.0000 0.0000 16249.7778 -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 -102.3016 240990.2116 -115.6403 -102.3016 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8841 6237.2763 0.0000 0.0000 16157.5721 -52477.7054 336.1179 -150.1808 -137.4703 240990.2116 -150.1808 -137.4703 TIMING: 120 CPU: 68.0337, 0.565624/step Wall: 68.0337, 0.565624/step, 0.0597048 hours remaining, 22976 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 395.6458 1180.8450 888.6438 67.2329 -77387.9649 6233.1636 0.0000 0.0000 16143.4563 -52478.9773 335.8243 -172.2817 -160.5635 240990.2116 -172.2817 -160.5635 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9896 6230.7961 0.0000 0.0000 16142.2843 -52481.4033 335.7999 -182.8332 -170.3515 240990.2116 -182.8332 -170.3515 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3217 6231.0716 0.0000 0.0000 16122.2246 -52481.5812 335.3826 -183.9320 -169.7055 240990.2116 -183.9320 -169.7055 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3615 6234.5612 0.0000 0.0000 16080.1771 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 -171.6146 -156.8209 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8007 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 -77260.0839 6248.4003 0.0000 0.0000 16045.1304 -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 -34.6473 -28.9589 240990.2116 -34.6473 -28.9589 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8357 6257.7625 0.0000 0.0000 16070.4105 -52481.6401 334.3047 6.8039 13.2254 240990.2116 6.8039 13.2254 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6268 6258.8161 0.0000 0.0000 16052.9960 -52480.0703 333.9425 35.6664 44.3462 240990.2116 35.6664 44.3462 ENERGY: 129 393.4511 1145.2910 907.6788 74.5161 -77289.1949 6257.0569 0.0000 0.0000 16032.8168 -52478.3841 333.5227 57.1925 66.8433 240990.2116 57.1925 66.8433 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 385.3231 1156.6450 909.8113 73.0014 -77288.2704 6252.0167 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 70.6237 -77279.9623 6244.6805 0.0000 0.0000 16049.3129 -52480.2836 333.8658 67.3622 76.3262 240990.2116 67.3622 76.3262 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3059 6236.9247 0.0000 0.0000 16060.2270 -52481.0515 334.0929 41.2552 51.7220 240990.2116 41.2552 51.7220 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6059 6229.6940 0.0000 0.0000 16053.0512 -52480.3763 333.9436 -5.3033 7.8543 240990.2116 -5.3033 7.8543 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0466 6223.0387 0.0000 0.0000 16035.9465 -52479.2112 333.5878 -60.6320 -46.1282 240990.2116 -60.6320 -46.1282 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2801 6217.3871 0.0000 0.0000 16025.1767 -52478.6288 333.3637 -112.9665 -100.1677 240990.2116 -112.9665 -100.1677 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4608 6213.6075 0.0000 0.0000 16029.7696 -52478.8844 333.4593 -155.7205 -147.1273 240990.2116 -155.7205 -147.1273 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0387 6211.6386 0.0000 0.0000 16045.9889 -52479.8331 333.7967 -187.4505 -182.3990 240990.2116 -187.4505 -182.3990 ENERGY: 138 379.8108 1121.4810 907.9229 64.0641 -77224.3403 6210.0657 0.0000 0.0000 16060.1618 -52480.8340 334.0915 -206.4382 -201.6955 240990.2116 -206.4382 -201.6955 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5198 6207.5953 0.0000 0.0000 16058.3231 -52480.9932 334.0533 -209.5479 -202.1998 240990.2116 -209.5479 -202.1998 TIMING: 140 CPU: 79.3868, 0.567653/step Wall: 79.3868, 0.567652/step, 0.0567652 hours remaining, 22976 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 374.9068 1125.4395 912.0816 70.6689 -77206.3579 6204.3607 0.0000 0.0000 16038.9676 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 -195.0888 -185.2423 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9073 6201.0669 0.0000 0.0000 16017.8989 -52478.4450 333.2124 -166.8226 -156.9572 240990.2116 -166.8226 -156.9572 ENERGY: 142 370.3914 1151.1328 907.9695 71.9309 -77193.5513 6197.7065 0.0000 0.0000 16016.3435 -52478.0768 333.1800 -132.2591 -124.1570 240990.2116 -132.2591 -124.1570 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3519 6194.2697 0.0000 0.0000 16038.6227 -52479.7075 333.6435 -96.9320 -88.7551 240990.2116 -96.9320 -88.7551 ENERGY: 144 380.8141 1097.1222 900.1393 65.9257 -77179.5089 6191.6728 0.0000 0.0000 16061.7567 -52482.0782 334.1247 -59.7182 -47.8795 240990.2116 -59.7182 -47.8795 ENERGY: 145 378.4061 1095.6875 898.4335 63.1950 -77162.6911 6190.8491 0.0000 0.0000 16053.3048 -52482.8151 333.9489 -17.3707 -0.9149 240990.2116 -17.3707 -0.9149 ENERGY: 146 376.8638 1121.6076 898.7194 61.9498 -77134.7568 6191.3619 0.0000 0.0000 16003.1751 -52481.0791 332.9061 29.2376 47.0322 240990.2116 29.2376 47.0322 ENERGY: 147 382.8582 1145.7271 900.3333 62.3051 -77095.8278 6191.1482 0.0000 0.0000 15934.7881 -52478.6679 331.4834 73.3090 88.3063 240990.2116 73.3090 88.3063 ENERGY: 148 393.1000 1143.6979 902.3949 63.6911 -77050.4302 6187.8896 0.0000 0.0000 15881.8585 -52477.7984 330.3824 107.7100 117.8050 240990.2116 107.7100 117.8050 ENERGY: 149 398.3394 1122.8259 904.1517 65.2071 -77006.9840 6180.9466 0.0000 0.0000 15856.5014 -52479.0120 329.8549 125.7310 132.9571 240990.2116 125.7310 132.9571 Info: Benchmark time: 8 CPUs 0.565209 s/step 3.27088 days/ns 22976 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 395.2448 1112.3126 905.0231 66.2387 -76974.5725 6172.4098 0.0000 0.0000 15842.9959 -52480.3476 329.5739 124.2927 131.7521 240990.2116 124.2927 131.7521 ENERGY: 151 389.6069 1130.0802 904.6695 66.7009 -76959.8463 6165.4049 0.0000 0.0000 15823.5876 -52479.7962 329.1702 102.1326 111.0891 240990.2116 102.1326 111.0891 ENERGY: 152 387.3080 1162.1924 903.2430 66.6913 -76964.1812 6161.0461 0.0000 0.0000 15805.8663 -52477.8340 328.8015 60.9461 69.7877 240990.2116 60.9461 69.7877 ENERGY: 153 386.5977 1176.6568 901.6017 66.1807 -76982.4490 6158.3047 0.0000 0.0000 15816.0218 -52477.0856 329.0128 5.9504 13.0194 240990.2116 5.9504 13.0194 ENERGY: 154 382.3049 1156.7566 900.9306 65.1308 -77004.0321 6155.8979 0.0000 0.0000 15863.9718 -52479.0395 330.0103 -53.7146 -47.2846 240990.2116 -53.7146 -47.2846 ENERGY: 155 375.1716 1118.3408 901.9645 63.7773 -77017.4327 6153.2677 0.0000 0.0000 15922.6396 -52482.2713 331.2307 -107.0194 -98.1018 240990.2116 -107.0194 -98.1018 ENERGY: 156 372.4201 1094.0922 904.6232 62.6322 -77015.5639 6150.0219 0.0000 0.0000 15948.0780 -52483.6962 331.7599 -143.4886 -130.3487 240990.2116 -143.4886 -130.3487 ENERGY: 157 378.1529 1102.4214 908.1666 62.1256 -76998.6213 6145.2081 0.0000 0.0000 15920.4907 -52482.0559 331.1860 -156.6287 -140.7758 240990.2116 -156.6287 -140.7758 ENERGY: 158 386.7474 1131.8989 911.6474 62.3172 -76972.2554 6138.4960 0.0000 0.0000 15862.0529 -52479.0956 329.9704 -143.1669 -128.7013 240990.2116 -143.1669 -128.7013 ENERGY: 159 388.8474 1156.0480 914.4444 63.0021 -76943.9911 6130.7674 0.0000 0.0000 15813.3593 -52477.5224 328.9574 -106.0434 -95.8096 240990.2116 -106.0434 -95.8096 TIMING: 160 CPU: 90.6169, 0.561507/step Wall: 90.6169, 0.561507/step, 0.0530312 hours remaining, 22976 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 -76920.6100 6122.9056 0.0000 0.0000 15796.7962 -52478.0751 328.6129 -55.5192 -49.4843 240990.2116 -55.5192 -49.4843 ENERGY: 161 374.0470 1149.5151 918.3704 65.1002 -76906.5953 6114.9965 0.0000 0.0000 15804.9639 -52479.6021 328.7828 -6.2344 -1.6074 240990.2116 -6.2344 -1.6074 ENERGY: 162 370.0997 1141.3069 920.4357 66.3067 -76903.0081 6108.2246 0.0000 0.0000 15816.0687 -52480.5657 329.0138 32.6526 39.1184 240990.2116 32.6526 39.1184 ENERGY: 163 368.8307 1147.4113 922.8555 67.4091 -76906.6758 6104.1870 0.0000 0.0000 15815.6516 -52480.3306 329.0051 60.2285 70.1817 240990.2116 60.2285 70.1817 ENERGY: 164 364.7324 1165.6752 925.1247 68.0713 -76910.7855 6101.9413 0.0000 0.0000 15805.5854 -52479.6552 328.7957 77.9551 90.5647 240990.2116 77.9551 90.5647 ENERGY: 165 358.0178 1182.6302 926.5004 67.9665 -76907.9002 6098.9175 0.0000 0.0000 15794.3757 -52479.4922 328.5625 84.5152 98.3789 240990.2116 84.5152 98.3789 ENERGY: 166 355.9637 1186.8156 926.5642 67.0366 -76894.1153 6093.6779 0.0000 0.0000 15784.2559 -52479.8014 328.3520 78.4776 92.7412 240990.2116 78.4776 92.7412 ENERGY: 167 363.4021 1179.2822 925.2654 65.4622 -76871.5841 6086.8845 0.0000 0.0000 15771.5764 -52479.7114 328.0882 62.0194 76.3375 240990.2116 62.0194 76.3375 ENERGY: 168 375.2132 1171.1375 922.6969 63.4666 -76847.5566 6079.1647 0.0000 0.0000 15756.8040 -52479.0737 327.7809 39.0828 52.7325 240990.2116 39.0828 52.7325 ENERGY: 169 381.5813 1171.8293 919.2174 61.4259 -76830.6317 6071.1128 0.0000 0.0000 15746.9708 -52478.4942 327.5764 12.0739 23.4970 240990.2116 12.0739 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 60.1187 -76826.4471 6063.9854 0.0000 0.0000 15749.9362 -52478.1581 327.6381 -20.2812 -12.7288 240990.2116 -20.2812 -12.7288 ENERGY: 171 373.3627 1182.1859 913.1687 60.4384 -76835.8761 6057.9947 0.0000 0.0000 15770.5182 -52478.2075 328.0662 -63.5945 -59.8877 240990.2116 -63.5945 -59.8877 ENERGY: 172 370.1282 1170.9935 912.2312 62.6458 -76855.2988 6051.8823 0.0000 0.0000 15808.7014 -52478.7164 328.8605 -119.7816 -118.0612 240990.2116 -119.7816 -118.0612 ENERGY: 173 369.2007 1149.3892 912.7474 66.0093 -76879.1588 6045.2337 0.0000 0.0000 15856.6914 -52479.8871 329.8588 -181.9949 -178.5765 240990.2116 -181.9949 -178.5765 ENERGY: 174 367.4403 1132.3120 914.0314 69.1654 -76902.0990 6039.6914 0.0000 0.0000 15898.5044 -52480.9542 330.7286 -234.6579 -226.6340 240990.2116 -234.6579 -226.6340 ENERGY: 175 365.3736 1132.3477 915.2554 70.7597 -76920.9192 6036.1216 0.0000 0.0000 15920.2365 -52480.8247 331.1807 -265.2195 -252.7494 240990.2116 -265.2195 -252.7494 ENERGY: 176 366.4962 1144.5555 915.8552 70.0120 -76935.1788 6033.8496 0.0000 0.0000 15925.0338 -52479.3765 331.2805 -269.0427 -255.2599 240990.2116 -269.0427 -255.2599 ENERGY: 177 370.7601 1149.1159 915.7606 67.1825 -76946.5306 6032.2454 0.0000 0.0000 15933.3366 -52478.1296 331.4532 -246.5505 -235.0883 240990.2116 -246.5505 -235.0883 ENERGY: 178 373.0416 1134.8173 915.4392 63.6698 -76957.4056 6030.5561 0.0000 0.0000 15961.0651 -52478.8164 332.0301 -204.0363 -195.3046 240990.2116 -204.0363 -195.3046 ENERGY: 179 369.7472 1116.3364 915.4241 61.3445 -76970.0448 6027.7935 0.0000 0.0000 15998.6258 -52480.7734 332.8114 -151.3068 -143.4830 240990.2116 -151.3068 -143.4830 TIMING: 180 CPU: 101.813, 0.559809/step Wall: 101.813, 0.559809/step, 0.0497608 hours remaining, 22976 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 1119.8275 915.6641 61.4046 -76986.1834 6023.5506 0.0000 0.0000 16020.2024 -52481.6178 333.2603 -99.4875 -90.8876 240990.2116 -99.4875 -90.8876 ENERGY: 181 361.0527 1152.1586 915.5985 63.6882 -77006.3428 6018.8920 0.0000 0.0000 16014.5938 -52480.3589 333.1436 -55.4469 -46.5787 240990.2116 -55.4469 -46.5787 ENERGY: 182 361.6684 1192.4468 914.6907 66.9463 -77028.9971 6016.0858 0.0000 0.0000 15998.5947 -52478.5643 332.8108 -19.4157 -11.6580 240990.2116 -19.4157 -11.6580 ENERGY: 183 361.3455 1215.0501 912.9858 69.7030 -77050.5526 6016.8682 0.0000 0.0000 15996.1648 -52478.4352 332.7602 11.6760 18.4471 240990.2116 11.6760 18.4471 ENERGY: 184 357.9243 1213.8905 911.5372 71.0391 -77066.3212 6021.9825 0.0000 0.0000 16009.9723 -52479.9753 333.0475 41.0461 48.7459 240990.2116 41.0461 48.7459 ENERGY: 185 354.9524 1202.1094 911.9250 70.8395 -77073.0989 6031.7309 0.0000 0.0000 16020.3398 -52481.2020 333.2631 70.4311 81.2777 240990.2116 70.4311 81.2777 ENERGY: 186 356.0980 1193.5237 914.9730 69.5392 -77071.4951 6045.6828 0.0000 0.0000 16010.9835 -52480.6949 333.0685 101.0228 114.9903 240990.2116 101.0228 114.9903 ENERGY: 187 358.9044 1188.7023 920.1218 67.8151 -77066.0039 6062.4353 0.0000 0.0000 15988.8699 -52479.1552 332.6085 133.2218 147.9324 240990.2116 133.2218 147.9324 ENERGY: 188 358.0005 1179.9501 925.8148 66.3853 -77062.6064 6079.1593 0.0000 0.0000 15974.7108 -52478.5856 332.3139 162.5789 175.6024 240990.2116 162.5789 175.6024 ENERGY: 189 353.8469 1167.2168 930.0914 65.7368 -77065.0256 6092.1851 0.0000 0.0000 15976.2003 -52479.7483 332.3449 178.6869 189.2224 240990.2116 178.6869 189.2224 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 353.6213 1161.7451 931.1084 65.8598 -77072.2891 6099.8278 0.0000 0.0000 15979.3182 -52480.8085 332.4098 172.4708 181.7880 240990.2116 172.4708 181.7880 ENERGY: 191 361.4167 1169.2998 927.7940 66.3022 -77079.1848 6102.7418 0.0000 0.0000 15971.5868 -52480.0435 332.2489 144.6564 153.5455 240990.2116 144.6564 153.5455 ENERGY: 192 371.1871 1177.4995 920.6035 66.5639 -77079.7469 6102.2724 0.0000 0.0000 15962.9827 -52478.6378 332.0700 103.5132 111.6048 240990.2116 103.5132 111.6048 ENERGY: 193 373.5380 1169.7110 911.7108 66.5020 -77071.6893 6100.2192 0.0000 0.0000 15971.1004 -52478.9080 332.2388 58.1507 65.5236 240990.2116 58.1507 65.5236 ENERGY: 194 368.2439 1148.3410 904.1570 66.3839 -77058.2714 6098.5940 0.0000 0.0000 15991.7089 -52480.8427 332.6675 13.2963 21.6065 240990.2116 13.2963 21.6065 ENERGY: 195 365.0146 1134.9833 900.3666 66.5102 -77046.9970 6099.2578 0.0000 0.0000 15998.9674 -52481.8971 332.8185 -28.5127 -17.7600 240990.2116 -28.5127 -17.7600 ENERGY: 196 370.4653 1144.2017 901.0103 66.8100 -77046.0330 6103.8102 0.0000 0.0000 15979.4959 -52480.2396 332.4135 -60.6807 -48.0796 240990.2116 -60.6807 -48.0796 ENERGY: 197 379.4611 1163.4586 904.9232 66.8512 -77060.5326 6112.8105 0.0000 0.0000 15955.4055 -52477.6225 331.9123 -73.5708 -61.5443 240990.2116 -73.5708 -61.5443 ENERGY: 198 383.6359 1166.1434 909.8700 66.1995 -77089.9951 6124.9958 0.0000 0.0000 15961.9841 -52477.1665 332.0492 -63.1193 -53.8735 240990.2116 -63.1193 -53.8735 ENERGY: 199 384.4050 1142.3634 913.5874 64.8131 -77128.7288 6137.6889 0.0000 0.0000 16006.4473 -52479.4238 332.9741 -38.1320 -31.6684 240990.2116 -38.1320 -31.6684 TIMING: 200 CPU: 113.047, 0.561707/step Wall: 113.047, 0.561707/step, 0.0468089 hours remaining, 23040 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 390.1993 1111.1031 914.6501 63.2268 -77168.7041 6148.2457 0.0000 0.0000 16059.3979 -52481.8812 334.0756 -14.6324 -8.9156 240990.2116 -14.6324 -8.9156 ENERGY: 201 400.9377 1101.3187 912.9901 62.3042 -77202.4146 6155.2702 0.0000 0.0000 16087.3872 -52482.2064 334.6579 -2.2921 5.0380 240990.2116 -2.2921 5.0380 ENERGY: 202 403.2701 1123.9634 909.8623 62.6890 -77224.3451 6158.4227 0.0000 0.0000 16085.3557 -52480.7819 334.6156 1.7970 11.7756 240990.2116 1.7970 11.7756 ENERGY: 203 386.6001 1163.6891 907.1373 64.4398 -77231.8285 6157.5507 0.0000 0.0000 16072.7191 -52479.6924 334.3527 5.7385 16.9746 240990.2116 5.7385 16.9746 ENERGY: 204 359.5315 1195.7301 906.3939 67.0152 -77225.6719 6152.3620 0.0000 0.0000 16064.5869 -52480.0524 334.1836 9.8420 20.7801 240990.2116 9.8420 20.7801 ENERGY: 205 343.0064 1207.9904 908.2047 69.4965 -77209.6324 6143.1539 0.0000 0.0000 16057.0234 -52480.7571 334.0262 9.6257 19.9167 240990.2116 9.6257 19.9167 ENERGY: 206 347.1007 1206.0260 911.7561 71.0243 -77189.2667 6132.0086 0.0000 0.0000 16040.9835 -52480.3675 333.6926 7.1326 17.5738 240990.2116 7.1326 17.5738 ENERGY: 207 360.6410 1200.5085 915.2514 71.2842 -77169.6688 6121.6613 0.0000 0.0000 16021.0804 -52479.2420 333.2785 14.4879 25.3862 240990.2116 14.4879 25.3862 ENERGY: 208 366.0270 1196.7464 916.9445 70.6639 -77153.6618 6113.2460 0.0000 0.0000 16011.0384 -52478.9956 333.0696 41.3492 52.5945 240990.2116 41.3492 52.5945 ENERGY: 209 359.3566 1195.8682 916.0511 69.9175 -77141.2565 6106.2697 0.0000 0.0000 16013.9508 -52479.8426 333.1302 84.8233 96.2621 240990.2116 84.8233 96.2621 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 351.2646 1197.7757 913.1173 69.6662 -77130.6180 6099.5543 0.0000 0.0000 16018.7927 -52480.4471 333.2309 130.6869 142.6740 240990.2116 130.6869 142.6740 ENERGY: 211 350.9439 1199.8593 909.5625 70.1594 -77119.6477 6091.7227 0.0000 0.0000 16017.4030 -52479.9970 333.2020 164.8496 177.4102 240990.2116 164.8496 177.4102 ENERGY: 212 356.3213 1197.6599 906.6454 71.2354 -77107.7533 6081.5510 0.0000 0.0000 16014.9959 -52479.3444 333.1520 179.5117 191.8230 240990.2116 179.5117 191.8230 ENERGY: 213 361.0867 1190.6832 904.7111 72.2670 -77096.8516 6069.0154 0.0000 0.0000 16019.6251 -52479.4631 333.2483 170.4963 181.6280 240990.2116 170.4963 181.6280 ENERGY: 214 364.5247 1185.5838 903.2881 72.3374 -77090.9669 6055.6162 0.0000 0.0000 16029.7740 -52479.8427 333.4594 133.9557 143.7564 240990.2116 133.9557 143.7564 ENERGY: 215 368.9876 1189.6598 901.7421 70.8696 -77094.6932 6043.4560 0.0000 0.0000 16040.6087 -52479.3694 333.6848 69.9437 78.2080 240990.2116 69.9437 78.2080 ENERGY: 216 371.7166 1200.0160 899.8311 68.1839 -77110.8918 6034.2565 0.0000 0.0000 16058.6261 -52478.2616 334.0596 -13.7537 -7.0025 240990.2116 -13.7537 -7.0025 ENERGY: 217 367.0688 1203.2232 897.7709 65.3892 -77138.3186 6028.5286 0.0000 0.0000 16098.0384 -52478.2995 334.8795 -102.7668 -97.3294 240990.2116 -102.7668 -97.3294 ENERGY: 218 357.3546 1189.9257 896.0396 63.7740 -77170.5325 6025.9336 0.0000 0.0000 16157.1913 -52480.3136 336.1100 -184.4169 -179.2396 240990.2116 -184.4169 -179.2396 ENERGY: 219 354.1566 1166.8924 895.1780 64.1851 -77197.4132 6026.1565 0.0000 0.0000 16208.2027 -52482.6418 337.1711 -251.1427 -244.0662 240990.2116 -251.1427 -244.0662 TIMING: 220 CPU: 124.358, 0.565552/step Wall: 124.358, 0.565552/step, 0.0439874 hours remaining, 23040 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 364.3953 1151.4300 895.5501 66.6403 -77209.6832 6029.5970 0.0000 0.0000 16219.0756 -52482.9949 337.3973 -295.6654 -284.8448 240990.2116 -295.6654 -284.8448 ENERGY: 221 379.5947 1153.9489 897.0369 70.2286 -77203.4402 6036.6462 0.0000 0.0000 16184.9713 -52481.0136 336.6879 -308.7887 -294.0716 240990.2116 -308.7887 -294.0716 ENERGY: 222 385.5477 1166.9606 899.0066 73.4808 -77182.4226 6046.0899 0.0000 0.0000 16132.5522 -52478.7848 335.5974 -286.4393 -270.0598 240990.2116 -286.4393 -270.0598 ENERGY: 223 380.9797 1173.7603 900.7115 75.2184 -77157.0000 6055.5803 0.0000 0.0000 16092.6101 -52478.1397 334.7665 -238.4617 -223.4820 240990.2116 -238.4617 -223.4820 ENERGY: 224 378.9531 1167.4387 901.6558 75.2263 -77140.5249 6063.0245 0.0000 0.0000 16075.6965 -52478.5301 334.4147 -186.1878 -174.6802 240990.2116 -186.1878 -174.6802 ENERGY: 225 388.2176 1155.8909 901.7243 74.1266 -77143.8683 6067.3835 0.0000 0.0000 16078.0588 -52478.4666 334.4638 -149.6468 -141.2090 240990.2116 -149.6468 -141.2090 ENERGY: 226 400.9000 1148.0966 901.2493 72.7013 -77170.4036 6069.5209 0.0000 0.0000 16099.7723 -52478.1632 334.9155 -133.8963 -127.8522 240990.2116 -133.8963 -127.8522 ENERGY: 227 404.3104 1143.6549 900.9612 71.4476 -77214.0641 6071.3802 0.0000 0.0000 16143.3795 -52478.9303 335.8227 -134.5907 -129.7695 240990.2116 -134.5907 -129.7695 ENERGY: 228 399.7171 1138.2498 901.5630 70.6167 -77262.6472 6073.8052 0.0000 0.0000 16197.9337 -52480.7617 336.9575 -148.9041 -143.9916 240990.2116 -148.9041 -143.9916 ENERGY: 229 400.4993 1132.2503 903.1857 70.3380 -77303.9403 6076.4727 0.0000 0.0000 16239.3006 -52481.8936 337.8181 -177.4894 -170.6555 240990.2116 -177.4894 -170.6555 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 411.6465 1128.8482 905.3586 70.6023 -77330.7927 6080.0570 0.0000 0.0000 16253.2339 -52481.0462 338.1079 -212.9724 -203.3194 240990.2116 -212.9724 -203.3194 ENERGY: 231 420.1824 1127.0996 907.4921 71.2410 -77343.0343 6086.3591 0.0000 0.0000 16251.2036 -52479.4566 338.0657 -238.9310 -226.9610 240990.2116 -238.9310 -226.9610 ENERGY: 232 411.8107 1123.6939 909.3816 72.0691 -77346.3674 6096.4296 0.0000 0.0000 16253.5176 -52479.4649 338.1138 -242.9571 -229.8879 240990.2116 -242.9571 -229.8879 ENERGY: 233 391.6495 1121.0609 911.3504 73.0062 -77349.0902 6110.4635 0.0000 0.0000 16260.7126 -52480.8473 338.2635 -226.1296 -213.2174 240990.2116 -226.1296 -213.2174 ENERGY: 234 379.5501 1125.7039 913.8369 73.8381 -77358.3083 6128.2566 0.0000 0.0000 16255.8244 -52481.2984 338.1618 -199.0892 -187.1561 240990.2116 -199.0892 -187.1561 ENERGY: 235 385.2701 1138.2101 916.7673 73.9764 -77377.2301 6149.5455 0.0000 0.0000 16233.5152 -52479.9454 337.6977 -168.3638 -158.2079 240990.2116 -168.3638 -158.2079 ENERGY: 236 396.9225 1151.0215 919.4494 72.8386 -77404.3928 6173.7788 0.0000 0.0000 16211.8887 -52478.4932 337.2478 -131.2759 -123.0294 240990.2116 -131.2759 -123.0294 ENERGY: 237 397.7070 1156.5474 921.0553 70.4805 -77435.0032 6199.9890 0.0000 0.0000 16210.4400 -52478.7841 337.2177 -83.1574 -75.7703 240990.2116 -83.1574 -75.7703 ENERGY: 238 387.5030 1152.7591 921.1045 67.6410 -77462.8887 6227.3336 0.0000 0.0000 16226.2540 -52480.2935 337.5467 -24.3491 -16.6263 240990.2116 -24.3491 -16.6263 ENERGY: 239 380.8451 1141.6770 919.6318 65.2366 -77482.3952 6254.7929 0.0000 0.0000 16238.7858 -52481.4259 337.8074 39.0410 48.1114 240990.2116 39.0410 48.1114 TIMING: 240 CPU: 135.728, 0.568491/step Wall: 135.728, 0.568491/step, 0.0410577 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 386.1122 1129.3805 917.1607 63.9325 -77489.7062 6280.6168 0.0000 0.0000 16230.9611 -52481.5424 337.6446 101.3113 112.9258 240990.2116 101.3113 112.9258 ENERGY: 241 395.5107 1125.3813 914.6456 63.9924 -77484.1703 6303.1690 0.0000 0.0000 16200.6036 -52480.8676 337.0131 162.6834 177.1502 240990.2116 162.6834 177.1502 ENERGY: 242 398.1035 1133.6876 913.1338 65.2543 -77469.5000 6321.3349 0.0000 0.0000 16158.1682 -52479.8176 336.1303 224.1681 239.8528 240990.2116 224.1681 239.8528 ENERGY: 243 394.8723 1147.3595 913.0195 67.1778 -77454.1926 6334.3119 0.0000 0.0000 16118.4297 -52479.0219 335.3036 279.2278 293.6323 240990.2116 279.2278 293.6323 ENERGY: 244 394.1432 1158.4274 913.7209 69.0103 -77449.2708 6342.8262 0.0000 0.0000 16092.4363 -52478.7065 334.7629 318.5515 330.4126 240990.2116 318.5515 330.4126 ENERGY: 245 396.6705 1168.3925 914.2742 70.1198 -77463.9926 6350.2944 0.0000 0.0000 16085.8016 -52478.4396 334.6249 341.8550 351.1922 240990.2116 341.8550 351.1922 ENERGY: 246 394.5069 1181.4177 914.0534 70.3414 -77501.6863 6360.2852 0.0000 0.0000 16102.7714 -52478.3103 334.9779 355.8790 362.9058 240990.2116 355.8790 362.9058 ENERGY: 247 385.1867 1192.3191 912.8976 70.0078 -77557.7083 6373.5207 0.0000 0.0000 16144.8108 -52478.9655 335.8524 364.4169 368.7848 240990.2116 364.4169 368.7848 ENERGY: 248 378.3222 1190.9242 910.8863 69.5842 -77620.8791 6387.9350 0.0000 0.0000 16202.8498 -52480.3775 337.0598 363.7374 365.7866 240990.2116 363.7374 365.7866 ENERGY: 249 382.7659 1175.0666 908.4560 69.2488 -77676.4519 6401.0614 0.0000 0.0000 16258.2449 -52481.6082 338.2121 351.0209 353.6116 240990.2116 351.0209 353.6116 Info: Benchmark time: 8 CPUs 0.567696 s/step 3.28528 days/ns 23136 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 392.4075 1153.2660 906.6084 68.8111 -77710.0454 6412.6130 0.0000 0.0000 16294.0467 -52482.2927 338.9569 335.8325 342.3690 240990.2116 335.8325 342.3690 ENERGY: 251 392.8450 1137.8407 906.4047 67.9802 -77712.1808 6423.9677 0.0000 0.0000 16300.3610 -52482.7815 339.0883 332.8743 345.8123 240990.2116 332.8743 345.8123 ENERGY: 252 381.7602 1137.2133 908.1273 66.7351 -77682.6842 6435.2660 0.0000 0.0000 16270.7698 -52482.8124 338.4727 346.4718 365.0452 240990.2116 346.4718 365.0452 ENERGY: 253 373.9124 1149.0614 910.9769 65.4563 -77631.7362 6444.0874 0.0000 0.0000 16206.9764 -52481.2652 337.1456 364.0185 384.2059 240990.2116 364.0185 384.2059 ENERGY: 254 381.3250 1159.0181 913.4891 64.6370 -77576.3462 6447.3893 0.0000 0.0000 16132.1598 -52478.3279 335.5893 367.5489 384.5991 240990.2116 367.5489 384.5991 ENERGY: 255 395.2172 1152.9573 914.3742 64.4818 -77533.8020 6444.1909 0.0000 0.0000 16086.1071 -52476.4736 334.6313 348.5493 360.4533 240990.2116 348.5493 360.4533 ENERGY: 256 396.1371 1134.0124 913.2392 64.8200 -77514.9803 6435.9559 0.0000 0.0000 16093.1889 -52477.6268 334.7786 311.8721 319.8135 240990.2116 311.8721 319.8135 ENERGY: 257 380.2889 1122.0083 910.6435 65.2921 -77521.3858 6425.4252 0.0000 0.0000 16137.1512 -52480.5767 335.6931 265.7156 272.6123 240990.2116 265.7156 272.6123 ENERGY: 258 366.4601 1131.4670 907.6930 65.5290 -77545.9492 6414.7382 0.0000 0.0000 16178.0076 -52482.0543 336.5430 216.6831 223.8430 240990.2116 216.6831 223.8430 ENERGY: 259 373.3058 1153.9630 905.5701 65.2809 -77577.0629 6403.5694 0.0000 0.0000 16194.5553 -52480.8184 336.8872 170.0250 177.1233 240990.2116 170.0250 177.1233 TIMING: 260 CPU: 147.135, 0.57033/step Wall: 147.135, 0.57033/step, 0.038022 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 396.4455 1166.8522 905.0159 64.5078 -77603.0126 6389.3041 0.0000 0.0000 16201.9954 -52478.8918 337.0420 134.6358 141.3072 240990.2116 134.6358 141.3072 ENERGY: 261 414.5926 1157.2718 905.9274 63.4158 -77615.5814 6369.8427 0.0000 0.0000 16225.6088 -52478.9222 337.5332 121.2817 128.6380 240990.2116 121.2817 128.6380 ENERGY: 262 415.2954 1134.4721 907.4564 62.5171 -77612.2658 6346.5541 0.0000 0.0000 16264.9470 -52481.0237 338.3516 135.4641 145.1851 240990.2116 135.4641 145.1851 ENERGY: 263 406.5915 1120.2268 908.6837 62.4607 -77596.0086 6323.0694 0.0000 0.0000 16292.2620 -52482.7144 338.9198 170.8706 183.6101 240990.2116 170.8706 183.6101 ENERGY: 264 402.1929 1129.0208 909.1155 63.5058 -77573.1848 6302.2274 0.0000 0.0000 16285.1954 -52481.9271 338.7728 212.8778 227.3024 240990.2116 212.8778 227.3024 ENERGY: 265 403.0030 1155.3069 908.6505 65.2805 -77550.8973 6284.9863 0.0000 0.0000 16254.1508 -52479.5193 338.1270 248.4350 261.7670 240990.2116 248.4350 261.7670 ENERGY: 266 399.3736 1179.5881 907.5362 67.1715 -77534.6047 6271.1556 0.0000 0.0000 16231.6299 -52478.1499 337.6585 270.0115 280.5668 240990.2116 270.0115 280.5668 ENERGY: 267 387.6894 1188.0617 906.2467 68.7381 -77526.9526 6260.6733 0.0000 0.0000 16236.5524 -52478.9910 337.7609 274.3633 282.5891 240990.2116 274.3633 282.5891 ENERGY: 268 375.8783 1183.2551 905.0475 69.7303 -77527.0077 6254.0962 0.0000 0.0000 16258.4911 -52480.5092 338.2173 262.3946 270.1787 240990.2116 262.3946 270.1787 ENERGY: 269 370.9471 1175.4213 903.6984 69.9806 -77530.4752 6252.2333 0.0000 0.0000 16277.2502 -52480.9442 338.6075 242.3808 250.9351 240990.2116 242.3808 250.9351 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 369.0692 1170.0357 901.7101 69.3829 -77531.1733 6255.0467 0.0000 0.0000 16285.1757 -52480.7530 338.7724 226.5029 235.9916 240990.2116 226.5029 235.9916 ENERGY: 271 363.9559 1166.8543 898.8989 67.9999 -77523.1958 6260.6953 0.0000 0.0000 16283.8075 -52480.9840 338.7439 221.8443 232.7460 240990.2116 221.8443 232.7460 ENERGY: 272 359.6784 1164.1846 895.6779 66.2523 -77504.1078 6265.8871 0.0000 0.0000 16271.1814 -52481.2462 338.4813 226.0902 237.8474 240990.2116 226.0902 237.8474 ENERGY: 273 366.2828 1159.0157 892.9027 64.9439 -77476.7467 6267.6927 0.0000 0.0000 16245.2793 -52480.6296 337.9424 229.3082 240.9208 240990.2116 229.3082 240.9208 ENERGY: 274 383.4244 1148.8384 891.5715 64.9557 -77448.2000 6265.5812 0.0000 0.0000 16214.2858 -52479.5429 337.2977 223.9499 234.6908 240990.2116 223.9499 234.6908 ENERGY: 275 396.7199 1137.2022 892.3848 66.7192 -77426.2019 6261.3471 0.0000 0.0000 16192.7925 -52479.0361 336.8506 210.4895 220.5911 240990.2116 210.4895 220.5911 ENERGY: 276 394.1882 1131.8404 895.2679 69.8552 -77415.8042 6257.5288 0.0000 0.0000 16187.5806 -52479.5430 336.7422 193.5743 203.5203 240990.2116 193.5743 203.5203 ENERGY: 277 381.4517 1135.2342 899.4169 73.3735 -77417.2390 6256.3324 0.0000 0.0000 16190.8933 -52480.5369 336.8111 176.2873 185.7685 240990.2116 176.2873 185.7685 ENERGY: 278 374.6609 1142.6358 903.8476 76.2351 -77425.7968 6259.1819 0.0000 0.0000 16188.2330 -52481.0024 336.7557 159.7900 168.9771 240990.2116 159.7900 168.9771 ENERGY: 279 380.0441 1147.8236 907.9333 77.7143 -77433.5409 6266.0965 0.0000 0.0000 16173.5209 -52480.4082 336.4497 150.5345 160.0531 240990.2116 150.5345 160.0531 TIMING: 280 CPU: 158.478, 0.567163/step Wall: 158.478, 0.567163/step, 0.03466 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 387.9087 1145.7933 911.5331 77.4904 -77433.0576 6275.7909 0.0000 0.0000 16154.8996 -52479.6416 336.0623 160.1295 170.4894 240990.2116 160.1295 170.4894 ENERGY: 281 388.4024 1135.0306 914.6212 75.6596 -77421.7330 6286.2535 0.0000 0.0000 16141.9479 -52479.8179 335.7929 194.9298 206.0926 240990.2116 194.9298 206.0926 ENERGY: 282 385.0160 1121.7600 916.9185 72.6278 -77403.6711 6295.1597 0.0000 0.0000 16131.6927 -52480.4965 335.5795 247.5024 258.6456 240990.2116 247.5024 258.6456 ENERGY: 283 386.8678 1116.7978 918.0470 68.9386 -77387.1316 6300.7089 0.0000 0.0000 16115.5619 -52480.2096 335.2440 300.9778 311.2143 240990.2116 300.9778 311.2143 ENERGY: 284 393.0009 1124.0817 917.9762 65.1958 -77379.8562 6302.8153 0.0000 0.0000 16097.9738 -52478.8125 334.8781 342.0438 350.6939 240990.2116 342.0438 350.6939 ENERGY: 285 392.5155 1136.4410 917.1518 62.0414 -77385.5316 6302.6107 0.0000 0.0000 16096.6037 -52478.1674 334.8496 365.2811 372.3369 240990.2116 365.2811 372.3369 ENERGY: 286 380.6774 1146.6578 916.0482 60.0683 -77402.7248 6301.1950 0.0000 0.0000 16118.5632 -52479.5149 335.3064 367.7221 374.4338 240990.2116 367.7221 374.4338 ENERGY: 287 368.0507 1156.7014 914.8279 59.6006 -77425.3421 6298.8097 0.0000 0.0000 16146.0791 -52481.2727 335.8788 346.9893 354.5409 240990.2116 346.9893 354.5409 ENERGY: 288 368.6661 1170.5042 913.4811 60.4874 -77444.8022 6294.6475 0.0000 0.0000 16155.6410 -52481.3750 336.0777 303.7118 312.7729 240990.2116 303.7118 312.7729 ENERGY: 289 382.3193 1183.7495 912.0215 62.1553 -77452.8151 6287.4773 0.0000 0.0000 16144.9735 -52480.1187 335.8558 248.0078 258.0976 240990.2116 248.0078 258.0976 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 395.0400 1188.8464 910.5128 63.8824 -77445.1128 6277.2592 0.0000 0.0000 16130.1266 -52479.4453 335.5470 196.0063 207.0049 240990.2116 196.0063 207.0049 ENERGY: 291 396.9238 1186.0871 909.0559 65.1372 -77424.0587 6265.7772 0.0000 0.0000 16121.1675 -52479.9101 335.3606 161.1093 173.3783 240990.2116 161.1093 173.3783 ENERGY: 292 393.1222 1182.1736 907.7924 65.8470 -77397.9894 6254.6936 0.0000 0.0000 16114.1877 -52480.1729 335.2154 145.3216 158.3226 240990.2116 145.3216 158.3226 ENERGY: 293 394.7217 1179.9855 906.7957 66.3588 -77378.0358 6244.0075 0.0000 0.0000 16106.6791 -52479.4875 335.0592 138.6305 150.6363 240990.2116 138.6305 150.6363 ENERGY: 294 404.1679 1177.0422 905.8803 67.0943 -77373.6196 6233.0139 0.0000 0.0000 16107.6689 -52478.7521 335.0798 127.7516 137.4012 240990.2116 127.7516 137.4012 ENERGY: 295 414.6723 1173.0441 904.6224 68.2640 -77388.3898 6221.6893 0.0000 0.0000 16127.1036 -52478.9940 335.4841 103.3782 110.8317 240990.2116 103.3782 110.8317 ENERGY: 296 420.6615 1171.2026 902.8561 69.8377 -77417.9130 6210.5825 0.0000 0.0000 16162.7954 -52479.9772 336.2266 62.5088 68.8847 240990.2116 62.5088 68.8847 ENERGY: 297 422.3624 1173.5355 901.1149 71.6287 -77451.5393 6200.4230 0.0000 0.0000 16201.4333 -52481.0415 337.0303 7.9316 14.7509 240990.2116 7.9316 14.7509 ENERGY: 298 420.3092 1181.0075 900.3022 73.3702 -77476.9046 6192.5752 0.0000 0.0000 16227.5938 -52481.7465 337.5745 -49.9261 -41.1925 240990.2116 -49.9261 -41.1925 ENERGY: 299 412.0227 1194.7324 900.8724 74.7601 -77484.5257 6188.8488 0.0000 0.0000 16231.4646 -52481.8247 337.6551 -94.7246 -83.3635 240990.2116 -94.7246 -83.3635 TIMING: 300 CPU: 169.909, 0.571539/step Wall: 169.909, 0.571539/step, 0.0317522 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 397.8957 1211.5446 902.3462 75.4527 -77471.2571 6190.5064 0.0000 0.0000 16212.1253 -52481.3864 337.2527 -112.6915 -98.9053 240990.2116 -112.6915 -98.9053 ENERGY: 301 385.9527 1222.6127 903.6711 75.1197 -77441.1275 6197.8530 0.0000 0.0000 16175.1139 -52480.8044 336.4828 -98.8118 -84.1123 240990.2116 -98.8118 -84.1123 ENERGY: 302 384.8897 1221.1435 904.1350 73.6920 -77402.8898 6210.1471 0.0000 0.0000 16128.9119 -52479.9706 335.5217 -57.8271 -43.7553 240990.2116 -57.8271 -43.7553 ENERGY: 303 392.8252 1208.0311 903.9026 71.5608 -77366.5762 6225.0442 0.0000 0.0000 16086.3613 -52478.8510 334.6365 0.3505 12.6646 240990.2116 0.3505 12.6646 ENERGY: 304 397.9149 1189.8243 903.7467 69.4395 -77341.3207 6239.2668 0.0000 0.0000 16062.7197 -52478.4087 334.1447 63.2255 73.4282 240990.2116 63.2255 73.4282 ENERGY: 305 392.4083 1175.5740 904.2871 67.9688 -77333.7017 6250.6583 0.0000 0.0000 16063.6702 -52479.1351 334.1645 117.3042 125.9277 240990.2116 117.3042 125.9277 ENERGY: 306 382.4664 1172.6047 905.4193 67.4084 -77346.2410 6258.4118 0.0000 0.0000 16079.9724 -52479.9580 334.5036 149.3398 157.2090 240990.2116 149.3398 157.2090 ENERGY: 307 379.8164 1179.3114 906.5286 67.5723 -77376.1131 6261.7997 0.0000 0.0000 16101.3261 -52479.7585 334.9478 151.3729 158.7443 240990.2116 151.3729 158.7443 ENERGY: 308 385.8581 1183.9452 907.0678 67.9158 -77414.9428 6260.8412 0.0000 0.0000 16130.0828 -52479.2318 335.5461 127.4717 134.3729 240990.2116 127.4717 134.3729 ENERGY: 309 390.2531 1176.0971 906.8433 67.7667 -77450.9401 6257.3192 0.0000 0.0000 16172.9381 -52479.7226 336.4376 93.2668 100.5377 240990.2116 93.2668 100.5377 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 385.9808 1158.6001 905.9892 66.7712 -77474.1921 6252.9446 0.0000 0.0000 16222.4964 -52481.4098 337.4685 64.0469 72.8621 240990.2116 64.0469 72.8621 ENERGY: 311 379.3294 1144.5206 904.8055 65.2976 -77480.6308 6248.4782 0.0000 0.0000 16255.3760 -52482.8235 338.1525 46.6265 57.1188 240990.2116 46.6265 57.1188 ENERGY: 312 381.0026 1143.7469 903.7742 64.2836 -77472.2953 6245.0727 0.0000 0.0000 16251.9116 -52482.5036 338.0804 40.6408 52.6968 240990.2116 40.6408 52.6968 ENERGY: 313 391.6870 1153.2601 903.4019 64.4895 -77454.7018 6244.3296 0.0000 0.0000 16216.9847 -52480.5491 337.3538 47.2318 59.7109 240990.2116 47.2318 59.7109 ENERGY: 314 402.2342 1159.2564 903.7930 65.9092 -77434.8426 6246.9005 0.0000 0.0000 16178.0406 -52478.7087 336.5437 66.6243 78.3571 240990.2116 66.6243 78.3571 ENERGY: 315 406.5406 1149.5598 904.4998 68.0040 -77419.8023 6252.0874 0.0000 0.0000 16160.5244 -52478.5862 336.1793 93.1127 103.4762 240990.2116 93.1127 103.4762 ENERGY: 316 407.8193 1127.0195 904.7839 70.4189 -77414.9651 6258.5192 0.0000 0.0000 16166.5016 -52479.9028 336.3037 114.7463 124.2435 240990.2116 114.7463 124.2435 ENERGY: 317 410.4968 1109.6983 904.1366 73.3068 -77422.6039 6265.4581 0.0000 0.0000 16178.6318 -52480.8756 336.5560 122.0057 131.8054 240990.2116 122.0057 131.8054 ENERGY: 318 411.4471 1112.7205 902.6289 76.9958 -77441.2685 6273.4611 0.0000 0.0000 16183.4681 -52480.5471 336.6566 116.1553 126.6624 240990.2116 116.1553 126.6624 ENERGY: 319 404.7995 1131.8550 900.6303 81.4358 -77466.3278 6283.4432 0.0000 0.0000 16184.2735 -52479.8904 336.6734 106.0136 116.2262 240990.2116 106.0136 116.2262 TIMING: 320 CPU: 181.309, 0.570035/step Wall: 181.309, 0.570035/step, 0.0285017 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 393.8624 1149.8186 898.5729 85.8773 -77491.9473 6294.9974 0.0000 0.0000 16188.6498 -52480.1689 336.7644 96.7064 105.3472 240990.2116 96.7064 105.3472 ENERGY: 321 391.2818 1155.3992 897.1551 89.0290 -77512.7008 6305.8309 0.0000 0.0000 16193.0454 -52480.9594 336.8558 86.0948 93.1875 240990.2116 86.0948 93.1875 ENERGY: 322 403.8007 1151.2684 897.2152 89.7128 -77524.6895 6313.9850 0.0000 0.0000 16187.6840 -52481.0234 336.7443 73.3877 80.0953 240990.2116 73.3877 80.0953 ENERGY: 323 421.5105 1145.9076 899.1160 87.4889 -77526.1028 6319.7018 0.0000 0.0000 16172.0209 -52480.3571 336.4185 65.0139 72.9275 240990.2116 65.0139 72.9275 ENERGY: 324 428.1757 1144.6928 902.2367 82.6840 -77517.5015 6324.4590 0.0000 0.0000 16155.2545 -52479.9989 336.0697 69.1963 78.9820 240990.2116 69.1963 78.9820 ENERGY: 325 419.9676 1148.2794 905.1238 76.1326 -77501.6217 6328.4411 0.0000 0.0000 16143.5595 -52480.1175 335.8264 83.9100 95.0864 240990.2116 83.9100 95.0864 ENERGY: 326 407.3530 1153.1911 906.3587 69.1336 -77482.7134 6329.9323 0.0000 0.0000 16136.7211 -52480.0235 335.6842 95.6441 107.4076 240990.2116 95.6441 107.4076 ENERGY: 327 399.5079 1152.9580 905.5849 63.2792 -77465.1127 6327.7349 0.0000 0.0000 16136.3935 -52479.6544 335.6773 92.6689 104.2989 240990.2116 92.6689 104.2989 ENERGY: 328 394.9794 1143.7441 903.6836 59.8109 -77451.6890 6322.8791 0.0000 0.0000 16146.6824 -52479.9095 335.8914 73.5947 85.0046 240990.2116 73.5947 85.0046 ENERGY: 329 390.1714 1130.3842 901.7807 59.0406 -77442.8605 6317.3197 0.0000 0.0000 16163.0920 -52481.0719 336.2327 43.1523 54.5910 240990.2116 43.1523 54.5910 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 389.6661 1123.3068 900.3008 60.3951 -77437.1075 6312.0637 0.0000 0.0000 16169.2868 -52482.0881 336.3616 4.7990 16.2820 240990.2116 4.7990 16.2820 ENERGY: 331 400.8088 1128.3527 899.0105 62.8546 -77432.0168 6307.4251 0.0000 0.0000 16151.9410 -52481.6240 336.0008 -37.5139 -26.7064 240990.2116 -37.5139 -26.7064 ENERGY: 332 419.7729 1141.9134 897.4263 65.2841 -77425.0204 6302.8916 0.0000 0.0000 16117.8124 -52479.9197 335.2908 -76.5298 -67.0910 240990.2116 -76.5298 -67.0910 ENERGY: 333 431.1121 1155.4593 895.0183 66.6064 -77414.0252 6296.9438 0.0000 0.0000 16090.1324 -52478.7528 334.7150 -102.9531 -94.5900 240990.2116 -102.9531 -94.5900 ENERGY: 334 425.4798 1162.3676 891.3814 66.1347 -77398.5035 6288.9072 0.0000 0.0000 16084.9461 -52479.2867 334.6071 -109.2939 -101.3553 240990.2116 -109.2939 -101.3553 ENERGY: 335 412.6277 1161.9070 886.4951 64.0905 -77380.5276 6279.9717 0.0000 0.0000 16094.7676 -52480.6679 334.8114 -96.3224 -87.7892 240990.2116 -96.3224 -87.7892 ENERGY: 336 409.9769 1158.6099 880.7925 61.7249 -77363.7253 6271.0530 0.0000 0.0000 16100.5480 -52481.0201 334.9317 -71.4728 -61.7188 240990.2116 -71.4728 -61.7188 ENERGY: 337 420.7847 1156.8790 875.0558 60.6580 -77351.3789 6261.2244 0.0000 0.0000 16096.7631 -52480.0138 334.8529 -42.1198 -31.0177 240990.2116 -42.1198 -31.0177 ENERGY: 338 431.3812 1156.7283 870.2902 61.9107 -77345.0869 6248.9496 0.0000 0.0000 16096.7100 -52479.1169 334.8518 -10.4746 1.0734 240990.2116 -10.4746 1.0734 ENERGY: 339 430.3079 1156.5138 867.2837 65.3836 -77344.8959 6233.4888 0.0000 0.0000 16112.2154 -52479.7026 335.1744 20.1181 31.3975 240990.2116 20.1181 31.3975 TIMING: 340 CPU: 192.7, 0.569522/step Wall: 192.7, 0.569522/step, 0.0253121 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 422.2960 1158.9186 866.1312 70.0829 -77348.9788 6214.4011 0.0000 0.0000 16136.0866 -52481.0624 335.6710 41.4848 52.1249 240990.2116 41.4848 52.1249 ENERGY: 341 419.1726 1169.7365 866.1424 74.6682 -77353.4379 6191.2646 0.0000 0.0000 16151.0124 -52481.4412 335.9814 44.5642 54.9070 240990.2116 44.5642 54.9070 ENERGY: 342 422.5132 1188.1691 866.1875 77.7220 -77352.9477 6164.9711 0.0000 0.0000 16153.1374 -52480.2475 336.0256 29.8909 40.2873 240990.2116 29.8909 40.2873 ENERGY: 343 422.5379 1202.3799 865.3596 78.0312 -77343.1294 6137.0111 0.0000 0.0000 16158.7467 -52479.0629 336.1423 5.6627 15.5671 240990.2116 5.6627 15.5671 ENERGY: 344 413.7632 1200.6895 863.4768 75.4633 -77323.2178 6107.8279 0.0000 0.0000 16182.2636 -52479.7336 336.6315 -25.5172 -16.6615 240990.2116 -25.5172 -16.6615 ENERGY: 345 404.6789 1186.0891 861.1629 71.5088 -77297.0191 6078.6216 0.0000 0.0000 16213.4507 -52481.5071 337.2803 -69.1455 -60.9777 240990.2116 -69.1455 -60.9777 ENERGY: 346 407.2027 1174.2859 859.4393 68.3353 -77271.2881 6052.0685 0.0000 0.0000 16227.9195 -52482.0368 337.5813 -130.0417 -121.4569 240990.2116 -130.0417 -121.4569 ENERGY: 347 420.3899 1178.0219 859.0177 67.2388 -77252.3547 6029.5581 0.0000 0.0000 16217.3036 -52480.8247 337.3605 -205.4280 -195.5739 240990.2116 -205.4280 -195.5739 ENERGY: 348 431.2397 1195.8617 859.9528 68.0207 -77243.5830 6011.4777 0.0000 0.0000 16197.6910 -52479.3395 336.9525 -283.4779 -272.4309 240990.2116 -283.4779 -272.4309 ENERGY: 349 431.1501 1213.8502 861.8481 69.5064 -77245.1527 5998.8831 0.0000 0.0000 16191.1075 -52478.8073 336.8155 -348.6639 -338.2254 240990.2116 -348.6639 -338.2254 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 425.1797 1217.7884 864.1408 70.4348 -77254.7179 5991.7767 0.0000 0.0000 16205.8756 -52479.5220 337.1227 -394.6902 -385.8862 240990.2116 -394.6902 -385.8862 ENERGY: 351 422.4899 1206.5882 866.2917 69.9946 -77266.9490 5988.3459 0.0000 0.0000 16232.5622 -52480.6765 337.6779 -422.3072 -414.4870 240990.2116 -422.3072 -414.4870 ENERGY: 352 422.8766 1192.5360 867.7772 68.0205 -77274.4283 5987.1695 0.0000 0.0000 16254.6849 -52481.3637 338.1381 -430.7588 -421.6355 240990.2116 -430.7588 -421.6355 ENERGY: 353 418.7360 1187.0624 868.1107 65.1597 -77270.5216 5988.5719 0.0000 0.0000 16261.4926 -52481.3884 338.2797 -414.6506 -403.0727 240990.2116 -414.6506 -403.0727 ENERGY: 354 408.7156 1188.5611 867.3373 62.7238 -77252.6461 5992.9583 0.0000 0.0000 16251.1802 -52481.1698 338.0652 -374.3222 -360.9842 240990.2116 -374.3222 -360.9842 ENERGY: 355 402.0456 1186.3472 866.3614 61.8870 -77223.5049 5999.5948 0.0000 0.0000 16226.5380 -52480.7309 337.5526 -319.5480 -306.3649 240990.2116 -319.5480 -306.3649 ENERGY: 356 406.2414 1173.7516 866.3042 62.8675 -77189.8187 6006.7469 0.0000 0.0000 16194.0632 -52479.8439 336.8770 -263.7804 -252.1159 240990.2116 -263.7804 -252.1159 ENERGY: 357 415.8930 1154.7474 867.5863 64.9153 -77159.9213 6011.9176 0.0000 0.0000 16165.9093 -52478.9525 336.2913 -216.1365 -206.0674 240990.2116 -216.1365 -206.0674 ENERGY: 358 419.4415 1139.2802 869.6696 66.9522 -77141.5100 6012.8669 0.0000 0.0000 16154.6276 -52478.6721 336.0567 -179.2368 -170.3031 240990.2116 -179.2368 -170.3031 ENERGY: 359 414.5355 1132.7492 871.5755 68.1410 -77139.7369 6009.3866 0.0000 0.0000 16164.2576 -52479.0915 336.2570 -153.4245 -145.1524 240990.2116 -153.4245 -145.1524 TIMING: 360 CPU: 204.089, 0.569478/step Wall: 204.089, 0.569478/step, 0.0221464 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 410.0438 1131.1116 872.7272 68.1074 -77154.7225 6003.5493 0.0000 0.0000 16189.5362 -52479.6470 336.7828 -138.4342 -130.7299 240990.2116 -138.4342 -130.7299 ENERGY: 361 412.3599 1127.3119 873.3459 67.0320 -77180.8501 5998.0015 0.0000 0.0000 16222.7365 -52480.0624 337.4735 -133.2782 -125.6803 240990.2116 -133.2782 -125.6803 ENERGY: 362 415.7902 1120.4230 874.0849 65.5511 -77208.8309 5994.6823 0.0000 0.0000 16257.7203 -52480.5792 338.2012 -134.0664 -125.3865 240990.2116 -134.0664 -125.3865 ENERGY: 363 410.5751 1115.6766 875.4679 64.3703 -77230.1345 5995.3592 0.0000 0.0000 16287.3716 -52481.3137 338.8181 -134.9099 -124.3056 240990.2116 -134.9099 -124.3056 ENERGY: 364 397.2260 1115.6584 877.6408 63.9283 -77240.3945 6001.7844 0.0000 0.0000 16302.3947 -52481.7619 339.1306 -132.5724 -120.4860 240990.2116 -132.5724 -120.4860 ENERGY: 365 387.1664 1116.2230 880.5430 64.3060 -77240.4537 6014.1944 0.0000 0.0000 16296.4115 -52481.6093 339.0061 -129.8517 -117.3290 240990.2116 -129.8517 -117.3290 ENERGY: 366 388.7218 1114.1039 884.1702 65.2570 -77235.1037 6030.9134 0.0000 0.0000 16271.0438 -52480.8935 338.4784 -129.9080 -117.9589 240990.2116 -129.9080 -117.9589 ENERGY: 367 397.1965 1113.8175 888.3790 66.3462 -77231.3547 6049.3346 0.0000 0.0000 16236.4486 -52479.8322 337.7587 -132.0194 -120.5894 240990.2116 -132.0194 -120.5894 ENERGY: 368 401.5419 1121.4974 892.4790 67.2299 -77236.5807 6066.9195 0.0000 0.0000 16207.9867 -52478.9263 337.1667 -131.3600 -121.1002 240990.2116 -131.3600 -121.1002 ENERGY: 369 398.1652 1134.9922 895.2906 67.8249 -77256.2463 6082.7826 0.0000 0.0000 16198.3538 -52478.8370 336.9663 -124.6356 -116.5426 240990.2116 -124.6356 -116.5426 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 394.1622 1146.4541 895.7871 68.1640 -77291.5394 6098.4438 0.0000 0.0000 16209.0178 -52479.5107 337.1881 -110.4159 -104.8730 240990.2116 -110.4159 -104.8730 ENERGY: 371 396.6927 1151.5589 893.8053 68.2423 -77338.2239 6116.1083 0.0000 0.0000 16231.6773 -52480.1390 337.6595 -87.1413 -82.9499 240990.2116 -87.1413 -82.9499 ENERGY: 372 402.7821 1151.4773 890.3677 68.1740 -77387.7840 6136.5750 0.0000 0.0000 16257.9164 -52480.4915 338.2053 -51.1722 -46.3205 240990.2116 -51.1722 -46.3205 ENERGY: 373 402.6994 1150.6123 887.2772 68.3140 -77430.5114 6158.9114 0.0000 0.0000 16281.4561 -52481.2409 338.6950 -0.0093 7.6115 240990.2116 -0.0093 7.6115 ENERGY: 374 392.4210 1153.8155 886.1735 68.9328 -77457.9536 6182.1818 0.0000 0.0000 16292.2450 -52482.1839 338.9194 66.4166 78.0740 240990.2116 66.4166 78.0740 ENERGY: 375 379.2404 1162.3266 887.6750 69.8211 -77465.1607 6205.6938 0.0000 0.0000 16277.9140 -52482.4898 338.6213 143.4520 158.7466 240990.2116 143.4520 158.7466 ENERGY: 376 373.4649 1172.0697 890.8927 70.3453 -77451.6487 6228.1619 0.0000 0.0000 16235.1152 -52481.5990 337.7310 223.5618 240.5846 240990.2116 223.5618 240.5846 ENERGY: 377 376.6198 1177.3637 893.8740 69.8957 -77422.4959 6248.0926 0.0000 0.0000 16176.6657 -52479.9843 336.5151 300.1677 316.5892 240990.2116 300.1677 316.5892 ENERGY: 378 380.4936 1176.7758 894.9070 68.3201 -77388.3620 6264.4810 0.0000 0.0000 16124.5254 -52478.8591 335.4304 368.3619 382.4148 240990.2116 368.3619 382.4148 ENERGY: 379 377.6458 1174.8982 893.5727 66.0287 -77361.9629 6276.7451 0.0000 0.0000 16094.2197 -52478.8527 334.8000 422.4159 433.0060 240990.2116 422.4159 433.0060 TIMING: 380 CPU: 215.546, 0.572816/step Wall: 215.546, 0.572816/step, 0.0190939 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 370.3220 1178.3109 890.7588 63.7601 -77352.8982 6284.7906 0.0000 0.0000 16085.2734 -52479.6823 334.6139 453.1388 460.6740 240990.2116 453.1388 460.6740 ENERGY: 381 367.2873 1189.7296 887.9639 62.2136 -77363.5749 6289.5489 0.0000 0.0000 16086.6129 -52480.2188 334.6418 454.3929 460.4824 240990.2116 454.3929 460.4824 ENERGY: 382 373.0006 1204.5427 886.4617 61.7278 -77389.8021 6292.7927 0.0000 0.0000 16091.4239 -52479.8527 334.7419 429.7695 435.8713 240990.2116 429.7695 435.8713 ENERGY: 383 382.4079 1212.5902 886.5520 62.1159 -77424.0747 6295.9987 0.0000 0.0000 16105.1351 -52479.2748 335.0271 391.4039 398.5642 240990.2116 391.4039 398.5642 ENERGY: 384 387.4157 1205.9629 887.3595 62.7696 -77458.7617 6299.7380 0.0000 0.0000 16135.7707 -52479.7453 335.6644 353.2552 361.9046 240990.2116 353.2552 361.9046 ENERGY: 385 386.8789 1187.4882 887.5678 63.0433 -77487.4944 6304.5568 0.0000 0.0000 16176.5158 -52481.4436 336.5120 323.7513 334.2617 240990.2116 323.7513 334.2617 ENERGY: 386 387.5820 1170.0208 886.3410 62.6861 -77504.9697 6311.4476 0.0000 0.0000 16204.0477 -52482.8445 337.0847 304.9873 317.7467 240990.2116 304.9873 317.7467 ENERGY: 387 394.9591 1164.0171 883.5949 61.9950 -77506.9317 6320.5185 0.0000 0.0000 16199.2898 -52482.5573 336.9857 296.5902 310.9625 240990.2116 296.5902 310.9625 ENERGY: 388 405.4838 1166.6079 879.8907 61.5464 -77491.4074 6330.7238 0.0000 0.0000 16166.1524 -52481.0023 336.2964 298.1629 312.6979 240990.2116 298.1629 312.6979 ENERGY: 389 410.3947 1165.6685 876.3061 61.6845 -77460.1670 6340.0785 0.0000 0.0000 16126.2330 -52479.8018 335.4660 308.2226 321.4628 240990.2116 308.2226 321.4628 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 405.6614 1155.0076 874.1573 62.1866 -77419.7841 6346.4859 0.0000 0.0000 16096.3588 -52479.9267 334.8445 321.1689 332.5498 240990.2116 321.1689 332.5498 ENERGY: 391 395.7869 1142.9213 874.4496 62.4582 -77381.1606 6349.7687 0.0000 0.0000 16075.2341 -52480.5418 334.4051 329.0649 339.2723 240990.2116 329.0649 339.2723 ENERGY: 392 388.1110 1143.6246 877.2006 62.0634 -77356.7693 6351.4421 0.0000 0.0000 16053.9877 -52480.3399 333.9631 326.2808 335.7705 240990.2116 326.2808 335.7705 ENERGY: 393 385.7798 1160.8002 881.0616 61.0315 -77356.0702 6352.9567 0.0000 0.0000 16035.4578 -52478.9826 333.5776 311.9859 320.5931 240990.2116 311.9859 320.5931 ENERGY: 394 386.8372 1181.1177 883.9190 59.7853 -77381.3415 6353.8348 0.0000 0.0000 16037.9138 -52477.9338 333.6287 289.6553 296.1025 240990.2116 289.6553 296.1025 ENERGY: 395 388.0526 1187.9197 884.4812 58.9143 -77425.9613 6352.9650 0.0000 0.0000 16074.7134 -52478.9151 334.3942 263.8709 268.3500 240990.2116 263.8709 268.3500 ENERGY: 396 387.8041 1180.0752 883.3641 58.9483 -77476.2514 6351.5633 0.0000 0.0000 16133.2168 -52481.2797 335.6113 243.5412 248.5863 240990.2116 243.5412 248.5863 ENERGY: 397 386.1047 1172.2653 882.4923 60.1586 -77517.0828 6350.9092 0.0000 0.0000 16182.1085 -52483.0442 336.6283 237.7366 246.2296 240990.2116 237.7366 246.2296 ENERGY: 398 384.2002 1177.4848 883.5272 62.3578 -77537.6724 6349.2376 0.0000 0.0000 16197.7081 -52483.1568 336.9528 249.6208 261.7808 240990.2116 249.6208 261.7808 ENERGY: 399 384.9908 1193.8521 886.7370 64.8489 -77534.9888 6343.8261 0.0000 0.0000 16178.5862 -52482.1477 336.5550 274.7671 288.5388 240990.2116 274.7671 288.5388 TIMING: 400 CPU: 226.978, 0.5716/step Wall: 226.978, 0.5716/step, 0.0158778 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 392.1462 1209.2525 891.0870 66.7587 -77513.6841 6334.1359 0.0000 0.0000 16139.2927 -52481.0111 335.7376 304.9382 318.0177 240990.2116 304.9382 318.0177 ENERGY: 401 406.5277 1215.2330 895.0826 67.5157 -77483.1792 6321.4125 0.0000 0.0000 16097.2090 -52480.1987 334.8622 331.5531 342.5603 240990.2116 331.5531 342.5603 ENERGY: 402 423.1140 1213.4426 897.4976 67.0732 -77453.8294 6308.1573 0.0000 0.0000 16064.8627 -52479.6819 334.1893 347.5840 357.2097 240990.2116 347.5840 357.2097 ENERGY: 403 433.4526 1209.8857 897.6206 65.8648 -77432.9385 6297.3977 0.0000 0.0000 16049.2110 -52479.5062 333.8637 350.6609 359.8163 240990.2116 350.6609 359.8163 ENERGY: 404 433.1130 1207.9738 895.3595 64.5550 -77422.3680 6290.3436 0.0000 0.0000 16051.0842 -52479.9390 333.9027 338.2833 347.5014 240990.2116 338.2833 347.5014 ENERGY: 405 425.8994 1207.2739 891.5906 63.6400 -77418.5244 6285.7910 0.0000 0.0000 16063.7026 -52480.6269 334.1652 307.0008 316.7451 240990.2116 307.0008 316.7451 ENERGY: 406 418.9853 1204.7701 888.0929 63.2252 -77414.9931 6281.7649 0.0000 0.0000 16077.0814 -52481.0733 334.4435 257.0703 267.8541 240990.2116 257.0703 267.8541 ENERGY: 407 414.9310 1198.6562 886.4837 63.1893 -77406.4494 6277.5727 0.0000 0.0000 16084.4961 -52481.1203 334.5977 196.0672 208.3218 240990.2116 196.0672 208.3218 ENERGY: 408 410.5933 1190.8407 887.0677 63.4727 -77391.4721 6273.8446 0.0000 0.0000 16084.7704 -52480.8826 334.6034 135.7339 149.2732 240990.2116 135.7339 149.2732 ENERGY: 409 403.4747 1183.6814 888.8692 64.1428 -77372.6167 6270.6342 0.0000 0.0000 16081.2490 -52480.5654 334.5302 84.9923 98.5640 240990.2116 84.9923 98.5640 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 396.8042 1176.9300 890.5991 65.1973 -77355.1295 6266.7143 0.0000 0.0000 16078.4045 -52480.4801 334.4710 45.4646 57.3926 240990.2116 45.4646 57.3926 ENERGY: 411 396.7682 1170.5431 891.4537 66.3475 -77344.7167 6260.9480 0.0000 0.0000 16078.0370 -52480.6191 334.4634 14.7530 24.1050 240990.2116 14.7530 24.1050 ENERGY: 412 405.2007 1167.7462 891.4218 67.0740 -77345.0874 6253.7143 0.0000 0.0000 16079.3073 -52480.6230 334.4898 -7.6093 -0.0469 240990.2116 -7.6093 -0.0469 ENERGY: 413 416.7642 1171.9264 891.2606 67.0170 -77356.3698 6246.2163 0.0000 0.0000 16082.8375 -52480.3478 334.5632 -17.6470 -10.7181 240990.2116 -17.6470 -10.7181 ENERGY: 414 424.3459 1181.1536 892.0049 66.3623 -77375.3605 6238.9206 0.0000 0.0000 16092.3361 -52480.2372 334.7608 -12.5643 -5.2990 240990.2116 -12.5643 -5.2990 ENERGY: 415 426.4841 1189.1354 894.1774 65.7688 -77397.0221 6231.9178 0.0000 0.0000 16108.7476 -52480.7911 335.1022 5.8786 13.8063 240990.2116 5.8786 13.8063 ENERGY: 416 428.2196 1192.7450 897.3872 65.8448 -77416.2487 6226.2426 0.0000 0.0000 16124.1940 -52481.6156 335.4236 31.7882 40.9437 240990.2116 31.7882 40.9437 ENERGY: 417 434.3298 1195.0256 900.5778 66.6165 -77429.2901 6222.9240 0.0000 0.0000 16128.1640 -52481.6524 335.5061 59.6397 70.3097 240990.2116 59.6397 70.3097 ENERGY: 418 442.7470 1199.2742 902.6987 67.4432 -77434.9051 6221.7214 0.0000 0.0000 16120.1130 -52480.9077 335.3387 85.9235 98.0403 240990.2116 85.9235 98.0403 ENERGY: 419 446.1482 1205.5625 903.4105 67.4637 -77434.6993 6222.0471 0.0000 0.0000 16109.7316 -52480.3358 335.1227 110.1460 123.2818 240990.2116 110.1460 123.2818 TIMING: 420 CPU: 238.472, 0.574717/step Wall: 238.472, 0.574717/step, 0.0127715 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 440.0311 1213.9896 903.3139 66.1658 -77432.9398 6223.9520 0.0000 0.0000 16105.0868 -52480.4006 335.0261 132.1581 145.8769 240990.2116 132.1581 145.8769 ENERGY: 421 427.5920 1225.8521 903.6274 63.6984 -77435.1939 6227.6596 0.0000 0.0000 16106.1298 -52480.6346 335.0478 149.0614 162.5835 240990.2116 149.0614 162.5835 ENERGY: 422 416.2336 1238.9234 905.5155 60.8970 -77445.7241 6232.9057 0.0000 0.0000 16110.8934 -52480.3556 335.1469 155.8000 167.5247 240990.2116 155.8000 167.5247 ENERGY: 423 410.8636 1245.3181 909.1493 58.9625 -77465.7531 6237.6861 0.0000 0.0000 16124.0321 -52479.7414 335.4202 145.6335 153.8237 240990.2116 145.6335 153.8237 ENERGY: 424 411.2736 1239.6129 913.3034 58.7809 -77493.0830 6237.7605 0.0000 0.0000 16152.1206 -52480.2312 336.0045 111.1870 115.5770 240990.2116 111.1870 115.5770 ENERGY: 425 414.3051 1227.5212 916.1164 60.4108 -77522.1373 6233.6984 0.0000 0.0000 16188.8300 -52481.2555 336.7681 57.2804 60.3066 240990.2116 57.2804 60.3066 ENERGY: 426 416.4821 1218.6801 916.2447 63.2501 -77545.0453 6229.0041 0.0000 0.0000 16219.6649 -52481.7195 337.4096 -1.7962 2.7498 240990.2116 -1.7962 2.7498 ENERGY: 427 414.9006 1214.9504 913.5238 66.5748 -77554.4679 6225.8357 0.0000 0.0000 16237.2607 -52481.4219 337.7756 -52.4385 -44.6487 240990.2116 -52.4385 -44.6487 ENERGY: 428 408.5081 1209.8201 908.9581 69.8263 -77547.3631 6224.3067 0.0000 0.0000 16245.1344 -52480.8093 337.9394 -85.4342 -74.6250 240990.2116 -85.4342 -74.6250 ENERGY: 429 400.4966 1196.3588 904.3147 72.5208 -77527.0544 6221.6236 0.0000 0.0000 16251.1298 -52480.6100 338.0641 -100.8084 -87.9688 240990.2116 -100.8084 -87.9688 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 397.9702 1175.3277 901.4894 74.1101 -77502.1910 6214.3777 0.0000 0.0000 16257.9574 -52480.9585 338.2062 -103.6564 -89.9875 240990.2116 -103.6564 -89.9875 ENERGY: 431 406.2221 1156.7590 901.6298 74.1253 -77483.1690 6202.1800 0.0000 0.0000 16261.0467 -52481.2060 338.2704 -98.1459 -83.8132 240990.2116 -98.1459 -83.8132 ENERGY: 432 422.4413 1151.9394 904.3201 72.4947 -77476.8668 6187.4712 0.0000 0.0000 16257.5182 -52480.6819 338.1970 -82.8054 -68.6457 240990.2116 -82.8054 -68.6457 ENERGY: 433 437.1258 1162.2976 907.5692 69.6076 -77483.3521 6172.2640 0.0000 0.0000 16254.6491 -52479.8389 338.1373 -57.5142 -44.9515 240990.2116 -57.5142 -44.9515 ENERGY: 434 443.1038 1177.6205 909.0055 66.2072 -77496.6913 6157.0934 0.0000 0.0000 16263.8436 -52479.8172 338.3286 -27.5749 -18.4550 240990.2116 -27.5749 -18.4550 ENERGY: 435 441.6234 1186.7133 907.3337 63.4026 -77508.4638 6142.8126 0.0000 0.0000 16285.6822 -52480.8960 338.7829 -3.1322 2.8181 240990.2116 -3.1322 2.8181 ENERGY: 436 438.0224 1188.8019 902.9126 62.3523 -77511.3154 6131.8817 0.0000 0.0000 16305.1584 -52482.1861 339.1881 9.3887 14.2370 240990.2116 9.3887 14.2370 ENERGY: 437 433.4289 1192.7397 897.3528 63.4747 -77500.3348 6127.0092 0.0000 0.0000 16303.7326 -52482.5970 339.1584 10.5041 17.3566 240990.2116 10.5041 17.3566 ENERGY: 438 424.3020 1204.8368 892.5974 66.0677 -77473.3800 6128.7591 0.0000 0.0000 16274.9023 -52481.9148 338.5587 6.2313 16.8384 240990.2116 6.2313 16.8384 ENERGY: 439 410.2155 1218.8086 889.8767 68.8509 -77431.7576 6135.1529 0.0000 0.0000 16228.0299 -52480.8231 337.5836 2.0834 16.3079 240990.2116 2.0834 16.3079 TIMING: 440 CPU: 249.989, 0.575849/step Wall: 249.989, 0.575849/step, 0.00959748 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 398.3313 1221.5434 889.1103 70.8183 -77381.4344 6142.8998 0.0000 0.0000 16178.4741 -52480.2573 336.5527 0.3635 16.1735 240990.2116 0.3635 16.1735 ENERGY: 441 396.9247 1209.4868 889.4613 71.6435 -77332.3898 6149.5968 0.0000 0.0000 16135.0114 -52480.2654 335.6486 0.9814 17.0364 240990.2116 0.9814 17.0364 ENERGY: 442 405.1571 1193.9869 890.2123 71.5514 -77295.3475 6155.5770 0.0000 0.0000 16098.8598 -52480.0030 334.8965 8.8702 24.7624 240990.2116 8.8702 24.7624 ENERGY: 443 412.5299 1189.1327 890.8983 70.9768 -77278.1454 6162.0858 0.0000 0.0000 16073.2442 -52479.2777 334.3637 31.5891 47.1357 240990.2116 31.5891 47.1357 ENERGY: 444 409.6892 1198.4761 891.1093 70.2696 -77283.9554 6168.9286 0.0000 0.0000 16066.7503 -52478.7323 334.2286 71.6037 85.1973 240990.2116 71.6037 85.1973 ENERGY: 445 397.9819 1212.9908 890.4769 69.5630 -77311.5379 6175.8790 0.0000 0.0000 16085.7871 -52478.8592 334.6246 121.6078 131.3824 240990.2116 121.6078 131.3824 ENERGY: 446 387.2523 1218.7158 888.8441 68.8179 -77355.5081 6184.2658 0.0000 0.0000 16127.9758 -52479.6364 335.5022 170.3450 174.9409 240990.2116 170.3450 174.9409 ENERGY: 447 385.4587 1208.5074 886.4275 68.0110 -77406.7694 6195.8151 0.0000 0.0000 16181.6731 -52480.8767 336.6193 207.5707 208.4247 240990.2116 207.5707 208.4247 ENERGY: 448 391.4978 1189.3158 883.7490 67.2945 -77454.5375 6211.7953 0.0000 0.0000 16228.7634 -52482.1218 337.5989 231.3491 231.6891 240990.2116 231.3491 231.6891 ENERGY: 449 397.4918 1176.6827 881.3970 66.8503 -77489.6797 6232.7608 0.0000 0.0000 16252.0059 -52482.4912 338.0824 246.8683 250.9241 240990.2116 246.8683 250.9241 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 396.9827 1179.4134 879.7986 66.6231 -77507.9883 6256.8682 0.0000 0.0000 16246.6797 -52481.6226 337.9716 261.8420 271.0264 240990.2116 261.8420 271.0264 ENERGY: 451 390.5716 1189.2131 879.0785 66.5224 -77510.5629 6279.7003 0.0000 0.0000 16225.1189 -52480.3581 337.5230 278.5790 291.6365 240990.2116 278.5790 291.6365 ENERGY: 452 384.5087 1189.5851 879.1519 66.8747 -77501.4050 6297.1234 0.0000 0.0000 16203.9157 -52480.2455 337.0820 294.6621 309.1855 240990.2116 294.6621 309.1855 ENERGY: 453 385.0222 1176.4032 879.9942 68.2007 -77483.9986 6307.8713 0.0000 0.0000 16185.2142 -52481.2926 336.6929 306.7431 321.8782 240990.2116 306.7431 321.8782 ENERGY: 454 393.5062 1162.0341 881.8445 70.4468 -77460.5183 6313.7369 0.0000 0.0000 16157.1909 -52481.7590 336.1100 316.0828 331.5904 240990.2116 316.0828 331.5904 ENERGY: 455 405.2604 1157.6891 885.1274 72.7650 -77433.5500 6317.3224 0.0000 0.0000 16114.5503 -52480.8354 335.2229 325.7928 340.9379 240990.2116 325.7928 340.9379 ENERGY: 456 412.2795 1161.8371 890.0071 74.1428 -77407.5550 6320.1868 0.0000 0.0000 16069.5311 -52479.5705 334.2864 337.0993 350.0956 240990.2116 337.0993 350.0956 ENERGY: 457 409.1640 1167.4494 895.8515 74.1133 -77388.4476 6323.2457 0.0000 0.0000 16039.4220 -52479.2017 333.6601 346.9442 356.5467 240990.2116 346.9442 356.5467 ENERGY: 458 397.9124 1172.7360 901.2737 72.8985 -77381.1742 6326.7869 0.0000 0.0000 16029.7562 -52479.8106 333.4590 349.9140 356.3138 240990.2116 349.9140 356.3138 ENERGY: 459 386.2788 1181.2781 904.8566 71.0967 -77387.0402 6329.9988 0.0000 0.0000 16033.1052 -52480.4258 333.5287 342.4973 347.1752 240990.2116 342.4973 347.1752 TIMING: 460 CPU: 261.513, 0.576177/step Wall: 261.513, 0.576177/step, 0.00640197 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 380.8548 1193.4537 905.7583 69.4061 -77402.6990 6331.0334 0.0000 0.0000 16041.8308 -52480.3621 333.7102 327.0742 331.7952 240990.2116 327.0742 331.7952 ENERGY: 461 382.4816 1201.8296 903.9242 68.4900 -77421.4325 6327.4721 0.0000 0.0000 16057.1447 -52480.0903 334.0288 311.5424 317.2540 240990.2116 311.5424 317.2540 ENERGY: 462 388.4069 1197.7541 900.2184 68.6854 -77436.1772 6317.8452 0.0000 0.0000 16082.8162 -52480.4510 334.5628 304.6005 312.1078 240990.2116 304.6005 312.1078 ENERGY: 463 396.7642 1181.3062 896.0240 69.6611 -77441.5860 6302.4703 0.0000 0.0000 16113.8722 -52481.4880 335.2088 311.7816 321.9595 240990.2116 311.7816 321.9595 ENERGY: 464 406.8342 1162.6481 892.3513 70.5773 -77433.9562 6282.4177 0.0000 0.0000 16136.9101 -52482.2176 335.6881 332.9097 346.1298 240990.2116 332.9097 346.1298 ENERGY: 465 416.1145 1152.1548 889.6079 70.7563 -77411.5962 6258.3774 0.0000 0.0000 16142.6655 -52481.9198 335.8078 362.0247 376.9398 240990.2116 362.0247 376.9398 ENERGY: 466 420.7192 1149.8835 888.1179 70.1148 -77375.9814 6231.3830 0.0000 0.0000 16134.5433 -52481.2197 335.6388 388.8822 403.3602 240990.2116 388.8822 403.3602 ENERGY: 467 419.9192 1148.4067 888.2000 68.9825 -77332.6041 6204.9395 0.0000 0.0000 16121.1540 -52481.0023 335.3603 404.5399 416.6059 240990.2116 404.5399 416.6059 ENERGY: 468 417.4293 1145.0621 889.6397 67.7393 -77290.2909 6184.1035 0.0000 0.0000 16105.3097 -52481.0072 335.0307 402.6780 412.3792 240990.2116 402.6780 412.3792 ENERGY: 469 415.9285 1145.1355 891.5513 66.6294 -77258.5855 6172.3711 0.0000 0.0000 16086.3732 -52480.5965 334.6368 382.0088 390.3316 240990.2116 382.0088 390.3316 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 412.5691 1152.8887 892.9373 65.6822 -77243.6172 6170.1294 0.0000 0.0000 16069.6302 -52479.7803 334.2885 347.2803 354.9659 240990.2116 347.2803 354.9659 ENERGY: 471 403.3709 1164.5374 893.4082 64.6871 -77246.0857 6175.0450 0.0000 0.0000 16065.5757 -52479.4614 334.2041 305.4519 312.9004 240990.2116 305.4519 312.9004 ENERGY: 472 391.4427 1171.4491 893.4049 63.3228 -77261.7575 6183.7011 0.0000 0.0000 16078.3046 -52480.1323 334.4689 261.6756 268.9962 240990.2116 261.6756 268.9962 ENERGY: 473 386.8426 1168.4768 893.8015 61.4869 -77283.8381 6193.5226 0.0000 0.0000 16098.4553 -52481.2524 334.8881 218.5028 226.0112 240990.2116 218.5028 226.0112 ENERGY: 474 395.8615 1158.3118 895.4092 59.5686 -77305.7307 6204.1448 0.0000 0.0000 16110.7032 -52481.7316 335.1429 180.3126 188.8956 240990.2116 180.3126 188.8956 ENERGY: 475 412.1589 1146.9854 898.6833 58.2714 -77323.0046 6216.5224 0.0000 0.0000 16109.2550 -52481.1282 335.1128 156.1712 166.2035 240990.2116 156.1712 166.2035 ENERGY: 476 421.9518 1137.3078 903.4343 58.1563 -77334.1640 6230.5838 0.0000 0.0000 16102.1232 -52480.6068 334.9644 153.1252 164.4604 240990.2116 153.1252 164.4604 ENERGY: 477 418.5475 1130.6573 908.7835 59.4325 -77339.6388 6244.8820 0.0000 0.0000 16096.2258 -52481.1103 334.8417 170.5516 182.4720 240990.2116 170.5516 182.4720 ENERGY: 478 408.5168 1130.5459 913.7036 62.0403 -77340.3155 6258.1464 0.0000 0.0000 16085.5861 -52481.7764 334.6204 200.4264 212.4688 240990.2116 200.4264 212.4688 ENERGY: 479 401.7130 1138.6027 917.4946 65.7202 -77336.9140 6269.5906 0.0000 0.0000 16062.5629 -52481.2301 334.1415 234.4346 245.8786 240990.2116 234.4346 245.8786 TIMING: 480 CPU: 273.017, 0.575233/step Wall: 273.017, 0.575233/step, 0.00319574 hours remaining, 23136 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 398.7233 1149.1035 919.6046 69.9791 -77329.9662 6277.4299 0.0000 0.0000 16035.3693 -52479.7565 333.5758 267.9487 277.6245 240990.2116 267.9487 277.6245 ENERGY: 481 392.6378 1152.3948 919.4638 74.1146 -77319.9299 6279.1642 0.0000 0.0000 16022.8726 -52479.2821 333.3158 298.1734 305.8188 240990.2116 298.1734 305.8188 ENERGY: 482 381.5614 1146.2138 916.9424 77.3793 -77306.7949 6273.8323 0.0000 0.0000 16030.1989 -52480.6670 333.4682 322.8086 329.3991 240990.2116 322.8086 329.3991 ENERGY: 483 372.9428 1141.4411 912.8659 79.1541 -77290.5068 6263.7144 0.0000 0.0000 16038.0271 -52482.3614 333.6311 339.7219 348.0801 240990.2116 339.7219 348.0801 ENERGY: 484 373.3386 1151.6998 908.7597 79.0780 -77271.9637 6252.8805 0.0000 0.0000 16024.1971 -52482.0102 333.3434 351.8753 363.9949 240990.2116 351.8753 363.9949 ENERGY: 485 379.1230 1175.3996 905.8880 77.1844 -77253.9121 6242.8020 0.0000 0.0000 15993.7526 -52479.7623 332.7100 363.3412 378.3817 240990.2116 363.3412 378.3817 ENERGY: 486 382.2468 1193.9266 904.5494 74.0114 -77240.4187 6231.8547 0.0000 0.0000 15975.2902 -52478.5397 332.3260 373.5070 388.5878 240990.2116 373.5070 388.5878 ENERGY: 487 382.3401 1192.9665 904.3678 70.5241 -77234.0092 6219.3752 0.0000 0.0000 15984.7500 -52479.6855 332.5228 377.4935 390.7004 240990.2116 377.4935 390.7004 ENERGY: 488 386.3525 1178.3496 904.9813 67.6378 -77233.8222 6207.3636 0.0000 0.0000 16007.9366 -52481.2007 333.0051 370.6792 382.0459 240990.2116 370.6792 382.0459 ENERGY: 489 395.9263 1165.1465 906.1912 65.5989 -77236.6773 6197.7027 0.0000 0.0000 16025.0070 -52481.1047 333.3602 352.7872 362.9662 240990.2116 352.7872 362.9662 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 402.3391 1160.1793 907.8170 64.0255 -77240.3292 6190.4484 0.0000 0.0000 16035.1854 -52480.3346 333.5720 327.6217 336.5038 240990.2116 327.6217