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 16 aegir jphillip Info: Running on 16 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 11488 kB of memory in use. Info: Entering startup phase 1 with 11488 kB of memory in use. Info: Entering startup phase 2 with 15104 kB of memory in use. Info: Entering startup phase 3 with 15104 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 18656 kB of memory in use. Info: PME using 16 (max of 16 and 16) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 18656 kB of memory in use. Info: Entering startup phase 6 with 18656 kB of memory in use. Info: Entering startup phase 7 with 18656 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 18656 kB of memory in use. Info: Finished startup with 18656 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 -3020.0909 -3049.0826 240990.2116 -3020.0909 -3049.0826 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9658 3674.4474 0.0000 0.0000 15210.4564 -52500.7988 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: 5.9911, 0.282168/step Wall: 5.9911, 0.282168/step, 0.0376224 hours remaining, 19104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 307.0829 1112.4940 914.2133 51.4044 -74871.0190 4704.5806 0.0000 0.0000 15306.0070 -52475.2369 318.4032 -2050.3535 -2024.5667 240990.2116 -2050.3535 -2024.5667 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5967 4850.6643 0.0000 0.0000 15228.4260 -52472.2425 316.7893 -1881.4988 -1868.8771 240990.2116 -1881.4988 -1868.8771 ENERGY: 22 359.2693 1050.6983 915.2429 55.8746 -75107.7695 4991.1973 0.0000 0.0000 15260.1320 -52475.3550 317.4489 -1717.2367 -1713.3667 240990.2116 -1717.2367 -1713.3667 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9908 5125.7697 0.0000 0.0000 15356.5393 -52482.0515 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 15792.4196 -52486.3760 328.5218 -848.6581 -828.3050 240990.2116 -848.6581 -828.3050 ENERGY: 31 328.8895 1135.9340 923.1356 67.0784 -76607.8134 5955.0206 0.0000 0.0000 15720.1499 -52477.6054 327.0184 -812.4026 -790.1193 240990.2116 -812.4026 -790.1193 ENERGY: 32 349.2859 1173.6353 919.4882 63.7243 -76691.4579 6030.0395 0.0000 0.0000 15682.9731 -52472.3117 326.2451 -772.5714 -758.2386 240990.2116 -772.5714 -758.2386 ENERGY: 33 347.0754 1133.3606 914.8647 60.1425 -76782.9339 6098.1568 0.0000 0.0000 15753.1019 -52476.2320 327.7039 -729.4314 -724.6204 240990.2116 -729.4314 -724.6204 ENERGY: 34 338.0137 1058.4219 910.8657 57.0702 -76888.4004 6160.8355 0.0000 0.0000 15879.0836 -52484.1097 330.3246 -697.0104 -694.2930 240990.2116 -697.0104 -694.2930 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1000 6220.1115 0.0000 0.0000 15955.8294 -52486.4753 331.9212 -683.2516 -675.1102 240990.2116 -683.2516 -675.1102 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5059 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 -677.1728 -664.0119 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1799 6331.2730 0.0000 0.0000 15932.6981 -52475.6104 331.4400 -658.3265 -646.8615 240990.2116 -658.3265 -646.8615 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4689 6383.9144 0.0000 0.0000 15977.0227 -52476.6957 332.3620 -617.7374 -611.9358 240990.2116 -617.7374 -611.9358 ENERGY: 39 375.9354 1102.2935 898.7986 55.5105 -77422.0565 6436.8122 0.0000 0.0000 16069.6360 -52483.0702 334.2886 -562.7331 -558.1929 240990.2116 -562.7331 -558.1929 TIMING: 40 CPU: 11.6284, 0.281865/step Wall: 11.6284, 0.281865/step, 0.0360161 hours remaining, 19200 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 379.6174 1037.4608 895.6228 56.3093 -77473.2337 6491.1757 0.0000 0.0000 16126.1241 -52486.9236 335.4637 -501.7294 -490.4917 240990.2116 -501.7294 -490.4917 ENERGY: 41 398.4544 1030.5749 895.5181 56.8212 -77503.9932 6544.7175 0.0000 0.0000 16093.8335 -52484.0735 334.7920 -433.2797 -412.9881 240990.2116 -433.2797 -412.9881 ENERGY: 42 413.2104 1075.9623 897.9814 57.0519 -77524.8832 6592.7104 0.0000 0.0000 16009.9875 -52477.9792 333.0478 -351.8528 -328.6879 240990.2116 -351.8528 -328.6879 ENERGY: 43 411.5783 1114.3571 900.9300 57.0052 -77547.0334 6630.8748 0.0000 0.0000 15957.4318 -52474.8562 331.9545 -262.8338 -245.1892 240990.2116 -262.8338 -245.1892 ENERGY: 44 399.9345 1101.5173 902.7594 56.7101 -77575.8231 6657.5970 0.0000 0.0000 15980.3873 -52476.9177 332.4320 -183.5766 -174.4027 240990.2116 -183.5766 -174.4027 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8042 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 -130.0853 -124.9460 ENERGY: 46 381.2736 1027.8432 904.2930 56.8815 -77643.7499 6683.9855 0.0000 0.0000 16105.5340 -52483.9390 335.0354 -105.7645 -97.9783 240990.2116 -105.7645 -97.9783 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9529 6687.9083 0.0000 0.0000 16106.4408 -52482.8076 335.0542 -103.2875 -91.0153 240990.2116 -103.2875 -91.0153 ENERGY: 48 363.2635 1122.3079 909.0079 60.3501 -77689.6414 6686.4989 0.0000 0.0000 16068.9961 -52479.2170 334.2753 -113.9178 -100.5458 240990.2116 -113.9178 -100.5458 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0753 0.0000 0.0000 16044.1065 -52476.5889 333.7575 -130.7802 -120.5479 240990.2116 -130.7802 -120.5479 Load balancing step 0 starting at 25.484462 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.2 max=15.0577 avg=12.5481 Info: Refinement at overLoad=1.02 Info: min = 12.5011 processor 12 Info: max = 12.7264 processor 15 Info: total = 200.77 average = 12.5481 Alg7 finish time: 0.064150. Info: Initial time: 16 CPUs 0.282737 s/step 1.63621 days/ns 20544 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 -52482.1735 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: 17.6925, 0.303204/step Wall: 17.6925, 0.303204/step, 0.0370583 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 364.1859 1119.5003 915.1347 61.0468 -77710.5359 6506.3063 0.0000 0.0000 16267.0306 -52477.3314 338.3949 -69.0801 -63.5544 240990.2116 -69.0801 -63.5544 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3886 6500.1017 0.0000 0.0000 16312.4442 -52478.7024 339.3396 -125.0487 -122.9177 240990.2116 -125.0487 -122.9177 ENERGY: 62 355.1122 1068.2268 912.3480 65.1771 -77759.5975 6497.6923 0.0000 0.0000 16378.0518 -52482.9893 340.7044 -176.3999 -172.8599 240990.2116 -176.3999 -172.8599 ENERGY: 63 355.4019 1053.7793 909.7304 66.3369 -77775.6757 6499.4180 0.0000 0.0000 16405.9769 -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 16300.6173 -52478.4453 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 -77598.6804 6508.3801 0.0000 0.0000 16118.2121 -52477.8995 335.2991 72.2625 84.5544 240990.2116 72.2625 84.5544 ENERGY: 71 373.9316 1175.5243 923.6876 56.7461 -77601.5177 6507.1367 0.0000 0.0000 16088.3220 -52476.1695 334.6773 118.4828 127.4816 240990.2116 118.4828 127.4816 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5411 6505.7668 0.0000 0.0000 16114.6421 -52477.4851 335.2249 151.2445 155.4819 240990.2116 151.2445 155.4819 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9367 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3644 240990.2116 161.2384 163.3644 ENERGY: 74 387.9676 1106.8168 915.7373 64.5202 -77713.3562 6510.7339 0.0000 0.0000 16245.7312 -52481.8494 337.9518 148.9934 154.2105 240990.2116 148.9934 154.2105 ENERGY: 75 391.8254 1098.5707 914.3014 64.4260 -77755.9527 6516.0865 0.0000 0.0000 16288.5204 -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 16302.0407 -52482.0234 339.1232 94.8431 110.3230 240990.2116 94.8431 110.3230 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5515 6513.2750 0.0000 0.0000 16290.9446 -52481.3170 338.8924 61.4426 76.9981 240990.2116 61.4426 76.9981 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3956 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1871 36.4396 240990.2116 24.1871 36.4396 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0986 6488.8558 0.0000 0.0000 16250.0518 -52479.2867 338.0417 -10.5291 -1.7790 240990.2116 -10.5291 -1.7790 TIMING: 80 CPU: 23.6987, 0.300308/step Wall: 23.6987, 0.300308/step, 0.035036 hours remaining, 20544 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 -77639.1062 6459.4713 0.0000 0.0000 16240.5308 -52482.1521 337.8437 -40.5944 -30.5881 240990.2116 -40.5944 -30.5881 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6831 6446.1511 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4440 -27.2920 240990.2116 -39.4440 -27.2920 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2858 -52478.6952 336.0079 -35.7208 -23.5011 240990.2116 -35.7208 -23.5011 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9614 6422.3095 0.0000 0.0000 16119.6119 -52475.5221 335.3282 -27.1224 -17.2085 240990.2116 -27.1224 -17.2085 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6831 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 -10.5026 -2.8185 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5544 6395.3271 0.0000 0.0000 16233.1964 -52481.3791 337.6911 8.3569 16.4132 240990.2116 8.3569 16.4132 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0644 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 17.8942 29.5933 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2916 6372.8646 0.0000 0.0000 16289.5263 -52483.2950 338.8629 15.3305 29.8226 240990.2116 15.3305 29.8226 ENERGY: 89 384.1404 1190.2533 896.6126 61.5171 -77617.2856 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0631 240990.2116 9.0560 22.0631 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 392.1891 1221.9194 893.4727 61.9347 -77619.9876 6366.4125 0.0000 0.0000 16207.6554 -52476.4039 337.1598 10.9058 19.1717 240990.2116 10.9058 19.1717 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9841 6367.2689 0.0000 0.0000 16225.7011 -52479.1283 337.5352 22.6965 27.5769 240990.2116 22.6965 27.5769 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4688 6371.5633 0.0000 0.0000 16256.5053 -52482.6813 338.1760 35.2634 41.2413 240990.2116 35.2634 41.2413 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7852 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2314 50.2633 240990.2116 40.2314 50.2633 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6242 6393.8371 0.0000 0.0000 16211.1926 -52479.3388 337.2333 37.3862 50.1394 240990.2116 37.3862 50.1394 ENERGY: 95 393.2111 1158.3764 896.6798 58.9885 -77571.6955 6408.6745 0.0000 0.0000 16178.8808 -52476.8844 336.5612 29.7355 41.1923 240990.2116 29.7355 41.1923 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7190 6422.5286 0.0000 0.0000 16188.4769 -52478.1901 336.7608 14.2797 22.5108 240990.2116 14.2797 22.5108 ENERGY: 97 392.0559 1108.3808 902.4610 65.0753 -77607.1881 6434.1154 0.0000 0.0000 16223.5909 -52481.5089 337.4913 -15.3698 -8.0637 240990.2116 -15.3698 -8.0637 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2541 6443.3701 0.0000 0.0000 16240.1558 -52482.9436 337.8359 -57.4697 -47.2069 240990.2116 -57.4697 -47.2069 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3333 6451.2853 0.0000 0.0000 16217.8073 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 -97.1733 -82.6806 Load balancing step 1 starting at 40.580591 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 2=1.04 dCurOverload=1.03425 max=13.2049 avg=12.7677 Info: Refinement at overLoad=1.02 Info: min = 12.6385 processor 6 Info: max = 12.9403 processor 15 Info: total = 204.283 average = 12.7677 TIMING: 100 CPU: 29.5921, 0.294671/step Wall: 29.5921, 0.294671/step, 0.0327412 hours remaining, 20544 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 1144.1337 907.5462 71.1370 -77639.6394 6458.3864 0.0000 0.0000 16176.7829 -52479.2282 336.5175 -118.2227 -102.7768 240990.2116 -118.2227 -102.7768 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5271 6463.3494 0.0000 0.0000 16146.8106 -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 16121.4899 -52480.8206 335.3673 -121.0433 -113.6106 240990.2116 -121.0433 -113.6106 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5199 6452.8823 0.0000 0.0000 16100.7749 -52480.5476 334.9364 -123.4266 -112.8310 240990.2116 -123.4266 -112.8310 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9863 6441.9509 0.0000 0.0000 16073.4522 -52480.1555 334.3680 -116.8234 -102.4681 240990.2116 -116.8234 -102.4681 ENERGY: 106 403.6050 1146.8430 906.3585 55.4419 -77463.7274 6427.1483 0.0000 0.0000 16044.3943 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 -103.4937 -88.0084 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1688 6407.9754 0.0000 0.0000 16017.7258 -52479.1766 333.2088 -93.0228 -79.8239 240990.2116 -93.0228 -79.8239 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2873 6384.9924 0.0000 0.0000 16003.2964 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 -90.5147 -80.1987 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4677 6359.3773 0.0000 0.0000 16012.4253 -52478.2738 333.0985 -90.1339 -80.9985 240990.2116 -90.1339 -80.9985 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 387.0823 1146.1272 904.2307 60.3139 -77352.7914 6333.3760 0.0000 0.0000 16042.0032 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 -83.6153 -73.5985 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0387 6309.9845 0.0000 0.0000 16073.2135 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 -69.8288 -59.0422 ENERGY: 112 366.9599 1164.5221 907.1502 61.8940 -77365.8190 6291.3227 0.0000 0.0000 16094.2135 -52479.7567 334.7999 -54.6198 -45.3232 240990.2116 -54.6198 -45.3232 ENERGY: 113 378.8595 1164.9401 907.2799 62.2919 -77387.2198 6277.9620 0.0000 0.0000 16117.5979 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 -42.1854 -36.6226 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7064 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 -77433.1208 6261.6426 0.0000 0.0000 16222.3866 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 -33.4292 -29.7783 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0959 6254.6193 0.0000 0.0000 16260.9118 -52483.5366 338.2676 -47.0006 -39.5586 240990.2116 -47.0006 -39.5586 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6929 6247.9541 0.0000 0.0000 16249.7779 -52482.6355 338.0360 -77.0481 -65.4044 240990.2116 -77.0481 -65.4044 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5360 6242.2407 0.0000 0.0000 16201.3833 -52479.5526 337.0293 -115.6404 -102.3017 240990.2116 -115.6404 -102.3017 ENERGY: 119 397.8241 1192.1032 886.7906 67.6124 -77416.8843 6237.2763 0.0000 0.0000 16157.5723 -52477.7054 336.1179 -150.1809 -137.4705 240990.2116 -150.1809 -137.4705 TIMING: 120 CPU: 35.4036, 0.290575/step Wall: 35.4036, 0.290575/step, 0.0306718 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 395.6458 1180.8450 888.6438 67.2329 -77387.9651 6233.1636 0.0000 0.0000 16143.4565 -52478.9773 335.8243 -172.2818 -160.5636 240990.2116 -172.2818 -160.5636 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9896 6230.7961 0.0000 0.0000 16142.2844 -52481.4033 335.7999 -182.8333 -170.3516 240990.2116 -182.8333 -170.3516 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3215 6231.0716 0.0000 0.0000 16122.2245 -52481.5812 335.3826 -183.9321 -169.7055 240990.2116 -183.9321 -169.7055 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3612 6234.5611 0.0000 0.0000 16080.1768 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 -171.6146 -156.8209 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8002 6240.9908 0.0000 0.0000 16046.3197 -52477.3802 333.8036 -138.3047 -126.1117 240990.2116 -138.3047 -126.1117 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0834 6248.4003 0.0000 0.0000 16045.1300 -52478.3099 333.7788 -87.6861 -79.4321 240990.2116 -87.6861 -79.4321 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3797 6254.3156 0.0000 0.0000 16064.0605 -52480.7859 334.1726 -34.6473 -28.9589 240990.2116 -34.6473 -28.9589 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8354 6257.7625 0.0000 0.0000 16070.4103 -52481.6401 334.3047 6.8040 13.2254 240990.2116 6.8040 13.2254 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6266 6258.8160 0.0000 0.0000 16052.9959 -52480.0703 333.9425 35.6665 44.3462 240990.2116 35.6665 44.3462 ENERGY: 129 393.4511 1145.2910 907.6788 74.5162 -77289.1948 6257.0569 0.0000 0.0000 16032.8167 -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 16032.7906 -52478.6824 333.5221 70.4173 79.6182 240990.2116 70.4173 79.6182 ENERGY: 131 373.8563 1149.9006 911.3047 70.6237 -77279.9622 6244.6806 0.0000 0.0000 16049.3128 -52480.2836 333.8658 67.3623 76.3263 240990.2116 67.3623 76.3263 ENERGY: 132 372.1116 1137.5782 911.4625 67.9504 -77267.3058 6236.9247 0.0000 0.0000 16060.2269 -52481.0515 334.0929 41.2553 51.7221 240990.2116 41.2553 51.7221 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6058 6229.6940 0.0000 0.0000 16053.0510 -52480.3763 333.9436 -5.3032 7.8544 240990.2116 -5.3032 7.8544 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0465 6223.0388 0.0000 0.0000 16035.9463 -52479.2112 333.5878 -60.6319 -46.1281 240990.2116 -60.6319 -46.1281 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2800 6217.3871 0.0000 0.0000 16025.1765 -52478.6288 333.3637 -112.9663 -100.1676 240990.2116 -112.9663 -100.1676 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4607 6213.6075 0.0000 0.0000 16029.7694 -52478.8844 333.4593 -155.7204 -147.1272 240990.2116 -155.7204 -147.1272 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0386 6211.6386 0.0000 0.0000 16045.9888 -52479.8331 333.7967 -187.4504 -182.3990 240990.2116 -187.4504 -182.3990 ENERGY: 138 379.8109 1121.4810 907.9229 64.0641 -77224.3402 6210.0657 0.0000 0.0000 16060.1616 -52480.8340 334.0915 -206.4381 -201.6955 240990.2116 -206.4381 -201.6955 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5196 6207.5952 0.0000 0.0000 16058.3230 -52480.9931 334.0533 -209.5477 -202.1996 240990.2116 -209.5477 -202.1996 TIMING: 140 CPU: 41.2525, 0.292445/step Wall: 41.2525, 0.292445/step, 0.0292445 hours remaining, 20544 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 912.0817 70.6689 -77206.3577 6204.3607 0.0000 0.0000 16038.9674 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 -195.0888 -185.2423 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9071 6201.0668 0.0000 0.0000 16017.8986 -52478.4450 333.2123 -166.8226 -156.9572 240990.2116 -166.8226 -156.9572 ENERGY: 142 370.3914 1151.1328 907.9696 71.9309 -77193.5510 6197.7064 0.0000 0.0000 16016.3431 -52478.0768 333.1800 -132.2592 -124.1571 240990.2116 -132.2592 -124.1571 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3514 6194.2696 0.0000 0.0000 16038.6221 -52479.7075 333.6434 -96.9319 -88.7550 240990.2116 -96.9319 -88.7550 ENERGY: 144 380.8141 1097.1222 900.1394 65.9257 -77179.5082 6191.6728 0.0000 0.0000 16061.7559 -52482.0782 334.1247 -59.7180 -47.8792 240990.2116 -59.7180 -47.8792 ENERGY: 145 378.4061 1095.6875 898.4336 63.1950 -77162.6903 6190.8491 0.0000 0.0000 16053.3039 -52482.8152 333.9489 -17.3706 -0.9148 240990.2116 -17.3706 -0.9148 ENERGY: 146 376.8638 1121.6076 898.7195 61.9498 -77134.7559 6191.3619 0.0000 0.0000 16003.1742 -52481.0791 332.9060 29.2380 47.0326 240990.2116 29.2380 47.0326 ENERGY: 147 382.8582 1145.7271 900.3333 62.3051 -77095.8269 6191.1482 0.0000 0.0000 15934.7872 -52478.6678 331.4834 73.3094 88.3066 240990.2116 73.3094 88.3066 ENERGY: 148 393.1000 1143.6979 902.3949 63.6910 -77050.4295 6187.8896 0.0000 0.0000 15881.8577 -52477.7984 330.3824 107.7102 117.8052 240990.2116 107.7102 117.8052 ENERGY: 149 398.3394 1122.8259 904.1516 65.2071 -77006.9835 6180.9466 0.0000 0.0000 15856.5008 -52479.0121 329.8549 125.7310 132.9571 240990.2116 125.7310 132.9571 Info: Benchmark time: 16 CPUs 0.291054 s/step 1.68434 days/ns 20544 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 -76974.5722 6172.4097 0.0000 0.0000 15842.9955 -52480.3478 329.5739 124.2924 131.7518 240990.2116 124.2924 131.7518 ENERGY: 151 389.6070 1130.0802 904.6694 66.7009 -76959.8460 6165.4049 0.0000 0.0000 15823.5874 -52479.7962 329.1702 102.1326 111.0891 240990.2116 102.1326 111.0891 ENERGY: 152 387.3081 1162.1924 903.2429 66.6913 -76964.1809 6161.0460 0.0000 0.0000 15805.8663 -52477.8339 328.8015 60.9463 69.7879 240990.2116 60.9463 69.7879 ENERGY: 153 386.5978 1176.6568 901.6016 66.1807 -76982.4490 6158.3046 0.0000 0.0000 15816.0220 -52477.0856 329.0128 5.9502 13.0193 240990.2116 5.9502 13.0193 ENERGY: 154 382.3050 1156.7565 900.9305 65.1308 -77004.0323 6155.8978 0.0000 0.0000 15863.9721 -52479.0396 330.0103 -53.7150 -47.2849 240990.2116 -53.7150 -47.2849 ENERGY: 155 375.1716 1118.3408 901.9644 63.7772 -77017.4330 6153.2675 0.0000 0.0000 15922.6401 -52482.2713 331.2307 -107.0198 -98.1022 240990.2116 -107.0198 -98.1022 ENERGY: 156 372.4201 1094.0922 904.6232 62.6321 -77015.5643 6150.0217 0.0000 0.0000 15948.0787 -52483.6963 331.7599 -143.4893 -130.3493 240990.2116 -143.4893 -130.3493 ENERGY: 157 378.1529 1102.4214 908.1666 62.1256 -76998.6220 6145.2079 0.0000 0.0000 15920.4915 -52482.0561 331.1860 -156.6313 -140.7765 240990.2116 -156.6313 -140.7765 ENERGY: 158 386.7474 1131.8989 911.6474 62.3172 -76972.2560 6138.4957 0.0000 0.0000 15862.0538 -52479.0956 329.9704 -143.1654 -128.7018 240990.2116 -143.1654 -128.7018 ENERGY: 159 388.8474 1156.0480 914.4445 63.0021 -76943.9920 6130.7671 0.0000 0.0000 15813.3604 -52477.5224 328.9574 -106.0442 -95.8104 240990.2116 -106.0442 -95.8104 TIMING: 160 CPU: 47.0496, 0.289855/step Wall: 47.0496, 0.289855/step, 0.0273752 hours remaining, 20544 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 916.5410 63.9694 -76920.6109 6122.9053 0.0000 0.0000 15796.7975 -52478.0750 328.6129 -55.5199 -49.4851 240990.2116 -55.5199 -49.4851 ENERGY: 161 374.0470 1149.5150 918.3706 65.1002 -76906.5964 6114.9961 0.0000 0.0000 15804.9654 -52479.6021 328.7828 -6.2352 -1.6083 240990.2116 -6.2352 -1.6083 ENERGY: 162 370.0997 1141.3069 920.4360 66.3066 -76903.0095 6108.2242 0.0000 0.0000 15816.0704 -52480.5658 329.0138 32.6514 39.1172 240990.2116 32.6514 39.1172 ENERGY: 163 368.8307 1147.4112 922.8557 67.4091 -76906.6774 6104.1865 0.0000 0.0000 15815.6536 -52480.3306 329.0051 60.2273 70.1804 240990.2116 60.2273 70.1804 ENERGY: 164 364.7324 1165.6750 925.1249 68.0713 -76910.7873 6101.9408 0.0000 0.0000 15805.5876 -52479.6552 328.7957 77.9538 90.5633 240990.2116 77.9538 90.5633 ENERGY: 165 358.0178 1182.6301 926.5005 67.9665 -76907.9022 6098.9170 0.0000 0.0000 15794.3781 -52479.4922 328.5626 84.5136 98.3773 240990.2116 84.5136 98.3773 ENERGY: 166 355.9637 1186.8156 926.5642 67.0366 -76894.1173 6093.6774 0.0000 0.0000 15784.2584 -52479.8014 328.3520 78.4762 92.7397 240990.2116 78.4762 92.7397 ENERGY: 167 363.4021 1179.2822 925.2654 65.4622 -76871.5862 6086.8841 0.0000 0.0000 15771.5788 -52479.7114 328.0883 62.0178 76.3360 240990.2116 62.0178 76.3360 ENERGY: 168 375.2132 1171.1375 922.6969 63.4667 -76847.5586 6079.1642 0.0000 0.0000 15756.8063 -52479.0737 327.7810 39.0811 52.7308 240990.2116 39.0811 52.7308 ENERGY: 169 381.5813 1171.8293 919.2174 61.4260 -76830.6334 6071.1123 0.0000 0.0000 15746.9729 -52478.4942 327.5764 12.0722 23.4953 240990.2116 12.0722 23.4953 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 379.1517 1179.4046 915.6925 60.1188 -76826.4486 6063.9849 0.0000 0.0000 15749.9380 -52478.1581 327.6381 -20.2830 -12.7306 240990.2116 -20.2830 -12.7306 ENERGY: 171 373.3627 1182.1858 913.1689 60.4385 -76835.8771 6057.9942 0.0000 0.0000 15770.5196 -52478.2074 328.0662 -63.5964 -59.8895 240990.2116 -63.5964 -59.8895 ENERGY: 172 370.1282 1170.9933 912.2314 62.6458 -76855.2993 6051.8817 0.0000 0.0000 15808.7024 -52478.7166 328.8605 -119.7833 -118.0632 240990.2116 -119.7833 -118.0632 ENERGY: 173 369.2007 1149.3890 912.7476 66.0092 -76879.1584 6045.2330 0.0000 0.0000 15856.6919 -52479.8870 329.8588 -181.9955 -178.5780 240990.2116 -181.9955 -178.5780 ENERGY: 174 367.4402 1132.3117 914.0316 69.1654 -76902.0981 6039.6907 0.0000 0.0000 15898.5044 -52480.9542 330.7286 -234.6595 -226.6356 240990.2116 -234.6595 -226.6356 ENERGY: 175 365.3736 1132.3475 915.2556 70.7596 -76920.9178 6036.1207 0.0000 0.0000 15920.2361 -52480.8247 331.1807 -265.2208 -252.7507 240990.2116 -265.2208 -252.7507 ENERGY: 176 366.4961 1144.5554 915.8553 70.0120 -76935.1773 6033.8486 0.0000 0.0000 15925.0334 -52479.3764 331.2805 -269.0438 -255.2610 240990.2116 -269.0438 -255.2610 ENERGY: 177 370.7601 1149.1157 915.7607 67.1824 -76946.5294 6032.2444 0.0000 0.0000 15933.3366 -52478.1294 331.4532 -246.5512 -235.0891 240990.2116 -246.5512 -235.0891 ENERGY: 178 373.0416 1134.8171 915.4393 63.6698 -76957.4051 6030.5551 0.0000 0.0000 15961.0659 -52478.8164 332.0301 -204.0372 -195.3055 240990.2116 -204.0372 -195.3055 ENERGY: 179 369.7473 1116.3361 915.4241 61.3445 -76970.0451 6027.7925 0.0000 0.0000 15998.6274 -52480.7731 332.8115 -151.3073 -143.4836 240990.2116 -151.3073 -143.4836 TIMING: 180 CPU: 52.783, 0.286672/step Wall: 52.783, 0.286672/step, 0.025482 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 363.9164 1119.8273 915.6642 61.4047 -76986.1848 6023.5495 0.0000 0.0000 16020.2049 -52481.6178 333.2603 -99.4887 -90.8889 240990.2116 -99.4887 -90.8889 ENERGY: 181 361.0528 1152.1585 915.5985 63.6883 -77006.3447 6018.8909 0.0000 0.0000 16014.5968 -52480.3589 333.1437 -55.4484 -46.5802 240990.2116 -55.4484 -46.5802 ENERGY: 182 361.6685 1192.4467 914.6906 66.9465 -77028.9990 6016.0848 0.0000 0.0000 15998.5977 -52478.5642 332.8108 -19.4179 -11.6592 240990.2116 -19.4179 -11.6592 ENERGY: 183 361.3455 1215.0500 912.9857 69.7031 -77050.5539 6016.8673 0.0000 0.0000 15996.1671 -52478.4351 332.7603 11.6762 18.4461 240990.2116 11.6762 18.4461 ENERGY: 184 357.9243 1213.8904 911.5371 71.0392 -77066.3212 6021.9817 0.0000 0.0000 16009.9731 -52479.9753 333.0475 41.0440 48.7453 240990.2116 41.0440 48.7453 ENERGY: 185 354.9524 1202.1092 911.9250 70.8395 -77073.0971 6031.7303 0.0000 0.0000 16020.3385 -52481.2022 333.2631 70.4307 81.2776 240990.2116 70.4307 81.2776 ENERGY: 186 356.0980 1193.5235 914.9730 69.5391 -77071.4906 6045.6825 0.0000 0.0000 16010.9798 -52480.6947 333.0684 101.0239 114.9916 240990.2116 101.0239 114.9916 ENERGY: 187 358.9044 1188.7021 920.1219 67.8151 -77065.9976 6062.4351 0.0000 0.0000 15988.8636 -52479.1554 332.6083 133.2228 147.9337 240990.2116 133.2228 147.9337 ENERGY: 188 358.0005 1179.9499 925.8150 66.3852 -77062.5977 6079.1593 0.0000 0.0000 15974.7023 -52478.5855 332.3138 162.5813 175.6050 240990.2116 162.5813 175.6050 ENERGY: 189 353.8469 1167.2167 930.0917 65.7368 -77065.0157 6092.1850 0.0000 0.0000 15976.1900 -52479.7487 332.3447 178.6872 189.2243 240990.2116 178.6872 189.2243 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 353.6212 1161.7450 931.1088 65.8598 -77072.2776 6099.8276 0.0000 0.0000 15979.3069 -52480.8083 332.4095 172.4732 181.7905 240990.2116 172.4732 181.7905 ENERGY: 191 361.4166 1169.2998 927.7944 66.3021 -77079.1727 6102.7412 0.0000 0.0000 15971.5750 -52480.0436 332.2487 144.6571 153.5472 240990.2116 144.6571 153.5472 ENERGY: 192 371.1870 1177.4996 920.6040 66.5639 -77079.7348 6102.2715 0.0000 0.0000 15962.9712 -52478.6377 332.0697 103.5151 111.6057 240990.2116 103.5151 111.6057 ENERGY: 193 373.5379 1169.7112 911.7113 66.5019 -77071.6779 6100.2180 0.0000 0.0000 15971.0899 -52478.9078 332.2386 58.1508 65.5241 240990.2116 58.1508 65.5241 ENERGY: 194 368.2438 1148.3411 904.1575 66.3839 -77058.2614 6098.5926 0.0000 0.0000 15991.7002 -52480.8423 332.6674 13.2969 21.6065 240990.2116 13.2969 21.6065 ENERGY: 195 365.0146 1134.9834 900.3670 66.5102 -77046.9895 6099.2562 0.0000 0.0000 15998.9613 -52481.8969 332.8184 -28.5134 -17.7610 240990.2116 -28.5134 -17.7610 ENERGY: 196 370.4655 1144.2017 901.0106 66.8100 -77046.0291 6103.8083 0.0000 0.0000 15979.4936 -52480.2394 332.4134 -60.6833 -48.0812 240990.2116 -60.6833 -48.0812 ENERGY: 197 379.4612 1163.4586 904.9235 66.8512 -77060.5342 6112.8085 0.0000 0.0000 15955.4086 -52477.6225 331.9124 -73.5726 -61.5480 240990.2116 -73.5726 -61.5480 ENERGY: 198 383.6359 1166.1434 909.8702 66.1995 -77090.0031 6124.9936 0.0000 0.0000 15961.9940 -52477.1665 332.0494 -63.1236 -53.8785 240990.2116 -63.1236 -53.8785 ENERGY: 199 384.4049 1142.3634 913.5876 64.8132 -77128.7433 6137.6863 0.0000 0.0000 16006.4641 -52479.4238 332.9745 -38.1379 -31.6749 240990.2116 -38.1379 -31.6749 TIMING: 200 CPU: 58.5487, 0.288282/step Wall: 58.5487, 0.288282/step, 0.0240235 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 390.1991 1111.1030 914.6503 63.2269 -77168.7234 6148.2428 0.0000 0.0000 16059.4199 -52481.8815 334.0761 -14.6401 -8.9237 240990.2116 -14.6401 -8.9237 ENERGY: 201 400.9374 1101.3186 912.9904 62.3042 -77202.4341 6155.2668 0.0000 0.0000 16087.4102 -52482.2064 334.6584 -2.2997 5.0301 240990.2116 -2.2997 5.0301 ENERGY: 202 403.2699 1123.9633 909.8626 62.6890 -77224.3607 6158.4189 0.0000 0.0000 16085.3746 -52480.7822 334.6160 1.7866 11.7682 240990.2116 1.7866 11.7682 ENERGY: 203 386.6000 1163.6891 907.1377 64.4398 -77231.8354 6157.5466 0.0000 0.0000 16072.7295 -52479.6927 334.3530 5.7323 16.9693 240990.2116 5.7323 16.9693 ENERGY: 204 359.5315 1195.7300 906.3943 67.0151 -77225.6669 6152.3575 0.0000 0.0000 16064.5861 -52480.0524 334.1836 9.8389 20.7782 240990.2116 9.8389 20.7782 ENERGY: 205 343.0066 1207.9901 908.2050 69.4964 -77209.6150 6143.1490 0.0000 0.0000 16057.0111 -52480.7569 334.0260 9.6258 19.9179 240990.2116 9.6258 19.9179 ENERGY: 206 347.1009 1206.0256 911.7563 71.0241 -77189.2400 6132.0031 0.0000 0.0000 16040.9626 -52480.3673 333.6921 7.1344 17.5763 240990.2116 7.1344 17.5763 ENERGY: 207 360.6412 1200.5082 915.2513 71.2840 -77169.6382 6121.6553 0.0000 0.0000 16021.0569 -52479.2412 333.2780 14.4913 25.3896 240990.2116 14.4913 25.3896 ENERGY: 208 366.0271 1196.7464 916.9442 70.6637 -77153.6368 6113.2395 0.0000 0.0000 16011.0203 -52478.9955 333.0693 41.3485 52.5943 240990.2116 41.3485 52.5943 ENERGY: 209 359.3564 1195.8682 916.0508 69.9174 -77141.2436 6106.2631 0.0000 0.0000 16013.9450 -52479.8427 333.1301 84.8211 96.2572 240990.2116 84.8211 96.2572 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 351.2643 1197.7753 913.1171 69.6662 -77130.6206 6099.5478 0.0000 0.0000 16018.8021 -52480.4478 333.2311 130.6767 142.6633 240990.2116 130.6767 142.6633 ENERGY: 211 350.9435 1199.8581 909.5627 70.1595 -77119.6635 6091.7166 0.0000 0.0000 16017.4255 -52479.9975 333.2025 164.8370 177.3955 240990.2116 164.8370 177.3955 ENERGY: 212 356.3209 1197.6580 906.6460 71.2356 -77107.7774 6081.5458 0.0000 0.0000 16015.0263 -52479.3449 333.1526 179.4951 191.8059 240990.2116 179.4951 191.8059 ENERGY: 213 361.0863 1190.6812 904.7120 72.2673 -77096.8786 6069.0115 0.0000 0.0000 16019.6568 -52479.4634 333.2489 170.4794 181.6112 240990.2116 170.4794 181.6112 ENERGY: 214 364.5242 1185.5823 903.2891 72.3377 -77090.9924 6055.6139 0.0000 0.0000 16029.8017 -52479.8433 333.4600 133.9399 143.7411 240990.2116 133.9399 143.7411 ENERGY: 215 368.9871 1189.6587 901.7432 70.8698 -77094.7126 6043.4552 0.0000 0.0000 16040.6291 -52479.3695 333.6852 69.9325 78.1975 240990.2116 69.9325 78.1975 ENERGY: 216 371.7160 1200.0150 899.8322 68.1840 -77110.9036 6034.2568 0.0000 0.0000 16058.6379 -52478.2617 334.0598 -13.7606 -7.0087 240990.2116 -13.7606 -7.0087 ENERGY: 217 367.0681 1203.2218 897.7719 65.3892 -77138.3224 6028.5295 0.0000 0.0000 16098.0424 -52478.2995 334.8795 -102.7702 -97.3311 240990.2116 -102.7702 -97.3311 ENERGY: 218 357.3539 1189.9240 896.0406 63.7739 -77170.5299 6025.9345 0.0000 0.0000 16157.1894 -52480.3136 336.1099 -184.4122 -179.2376 240990.2116 -184.4122 -179.2376 ENERGY: 219 354.1557 1166.8910 895.1791 64.1849 -77197.4075 6026.1573 0.0000 0.0000 16208.1980 -52482.6415 337.1710 -251.1366 -244.0618 240990.2116 -251.1366 -244.0618 TIMING: 220 CPU: 64.3437, 0.289749/step Wall: 64.3437, 0.28975/step, 0.0225361 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 364.3943 1151.4295 895.5512 66.6402 -77209.6791 6029.5977 0.0000 0.0000 16219.0713 -52482.9949 337.3972 -295.6617 -284.8400 240990.2116 -295.6617 -284.8400 ENERGY: 221 379.5937 1153.9495 897.0381 70.2285 -77203.4408 6036.6469 0.0000 0.0000 16184.9707 -52481.0134 336.6879 -308.7824 -294.0666 240990.2116 -308.7824 -294.0666 ENERGY: 222 385.5470 1166.9618 899.0075 73.4809 -77182.4307 6046.0910 0.0000 0.0000 16132.5578 -52478.7846 335.5975 -286.4340 -270.0560 240990.2116 -286.4340 -270.0560 ENERGY: 223 380.9792 1173.7614 900.7121 75.2186 -77157.0153 6055.5821 0.0000 0.0000 16092.6225 -52478.1394 334.7668 -238.4580 -223.4779 240990.2116 -238.4580 -223.4779 ENERGY: 224 378.9528 1167.4391 901.6559 75.2266 -77140.5460 6063.0274 0.0000 0.0000 16075.7140 -52478.5303 334.4151 -186.1836 -174.6763 240990.2116 -186.1836 -174.6763 ENERGY: 225 388.2174 1155.8909 901.7240 74.1269 -77143.8906 6067.3878 0.0000 0.0000 16078.0771 -52478.4666 334.4642 -149.6396 -141.2017 240990.2116 -149.6396 -141.2017 ENERGY: 226 400.8996 1148.0968 901.2489 72.7015 -77170.4229 6069.5267 0.0000 0.0000 16099.7861 -52478.1634 334.9158 -133.8838 -127.8412 240990.2116 -133.8838 -127.8412 ENERGY: 227 404.3094 1143.6554 900.9611 71.4477 -77214.0765 6071.3877 0.0000 0.0000 16143.3845 -52478.9305 335.8228 -134.5755 -129.7526 240990.2116 -134.5755 -129.7526 ENERGY: 228 399.7156 1138.2504 901.5636 70.6167 -77262.6504 6073.8145 0.0000 0.0000 16197.9284 -52480.7612 336.9574 -148.8811 -143.9669 240990.2116 -148.8811 -143.9669 ENERGY: 229 400.4975 1132.2505 903.1873 70.3378 -77303.9366 6076.4838 0.0000 0.0000 16239.2862 -52481.8936 337.8178 -177.4580 -170.6268 240990.2116 -177.4580 -170.6268 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 411.6448 1128.8478 905.3610 70.6019 -77330.7844 6080.0696 0.0000 0.0000 16253.2135 -52481.0459 338.1075 -212.9419 -203.2861 240990.2116 -212.9419 -203.2861 ENERGY: 231 420.1811 1127.0992 907.4949 71.2403 -77343.0255 6086.3729 0.0000 0.0000 16251.1809 -52479.4563 338.0652 -238.8973 -226.9265 240990.2116 -238.8973 -226.9265 ENERGY: 232 411.8098 1123.6943 909.3843 72.0681 -77346.3616 6096.4437 0.0000 0.0000 16253.4964 -52479.4650 338.1134 -242.9255 -229.8554 240990.2116 -242.9255 -229.8554 ENERGY: 233 391.6487 1121.0623 911.3525 73.0050 -77349.0887 6110.4771 0.0000 0.0000 16260.6962 -52480.8469 338.2631 -226.0985 -213.1882 240990.2116 -226.0985 -213.1882 ENERGY: 234 379.5491 1125.7059 913.8383 73.8368 -77358.3129 6128.2687 0.0000 0.0000 16255.8153 -52481.2988 338.1616 -199.0681 -187.1338 240990.2116 -199.0681 -187.1338 ENERGY: 235 385.2689 1138.2119 916.7680 73.9752 -77377.2391 6149.5550 0.0000 0.0000 16233.5143 -52479.9458 337.6977 -168.3453 -158.1923 240990.2116 -168.3453 -158.1923 ENERGY: 236 396.9210 1151.0221 919.4497 72.8377 -77404.4044 6173.7845 0.0000 0.0000 16211.8954 -52478.4939 337.2480 -131.2659 -123.0218 240990.2116 -131.2659 -123.0218 ENERGY: 237 397.7054 1156.5464 921.0557 70.4800 -77435.0125 6199.9898 0.0000 0.0000 16210.4519 -52478.7833 337.2179 -83.1528 -75.7670 240990.2116 -83.1528 -75.7670 ENERGY: 238 387.5017 1152.7566 921.1052 67.6409 -77462.8945 6227.3290 0.0000 0.0000 16226.2677 -52480.2934 337.5469 -24.3552 -16.6300 240990.2116 -24.3552 -16.6300 ENERGY: 239 380.8443 1141.6738 919.6329 65.2370 -77482.3945 6254.7830 0.0000 0.0000 16238.7974 -52481.4261 337.8076 39.0311 48.1020 240990.2116 39.0311 48.1020 TIMING: 240 CPU: 70.1402, 0.289828/step Wall: 70.1402, 0.289828/step, 0.020932 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 386.1119 1129.3771 917.1620 63.9332 -77489.6967 6280.6023 0.0000 0.0000 16230.9676 -52481.5425 337.6447 101.3001 112.9129 240990.2116 101.3001 112.9129 ENERGY: 241 395.5106 1125.3778 914.6469 63.9933 -77484.1510 6303.1510 0.0000 0.0000 16200.6036 -52480.8678 337.0131 162.6660 177.1363 240990.2116 162.6660 177.1363 ENERGY: 242 398.1034 1133.6836 913.1348 65.2551 -77469.4711 6321.3149 0.0000 0.0000 16158.1616 -52479.8176 336.1302 224.1546 239.8389 240990.2116 224.1546 239.8389 ENERGY: 243 394.8720 1147.3555 913.0198 67.1784 -77454.1551 6334.2911 0.0000 0.0000 16118.4157 -52479.0225 335.3034 279.2113 293.6188 240990.2116 279.2113 293.6188 ENERGY: 244 394.1426 1158.4247 913.7204 69.0106 -77449.2236 6342.8064 0.0000 0.0000 16092.4121 -52478.7068 334.7624 318.5426 330.4026 240990.2116 318.5426 330.4026 ENERGY: 245 396.6694 1168.3926 914.2729 70.1198 -77463.9344 6350.2773 0.0000 0.0000 16085.7630 -52478.4394 334.6241 341.8502 351.1887 240990.2116 341.8502 351.1887 ENERGY: 246 394.5053 1181.4211 914.0517 70.3410 -77501.6167 6360.2720 0.0000 0.0000 16102.7149 -52478.3108 334.9767 355.8821 362.9101 240990.2116 355.8821 362.9101 ENERGY: 247 385.1845 1192.3248 912.8960 70.0073 -77557.6256 6373.5118 0.0000 0.0000 16144.7349 -52478.9663 335.8509 364.4315 368.7997 240990.2116 364.4315 368.7997 ENERGY: 248 378.3199 1190.9301 910.8857 69.5836 -77620.7810 6387.9292 0.0000 0.0000 16202.7551 -52480.3774 337.0578 363.7634 365.8157 240990.2116 363.7634 365.8157 ENERGY: 249 382.7635 1175.0707 908.4570 69.2484 -77676.3378 6401.0571 0.0000 0.0000 16258.1334 -52481.6077 338.2098 351.0598 353.6528 240990.2116 351.0598 353.6528 Info: Benchmark time: 16 CPUs 0.289684 s/step 1.67641 days/ns 20544 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 392.4047 1153.2675 906.6113 68.8110 -77709.9155 6412.6082 0.0000 0.0000 16293.9208 -52482.2922 338.9543 335.8781 342.4196 240990.2116 335.8781 342.4196 ENERGY: 251 392.8415 1137.8401 906.4091 67.9804 -77712.0362 6423.9609 0.0000 0.0000 16300.2231 -52482.7811 339.0854 332.9297 345.8682 240990.2116 332.9297 345.8682 ENERGY: 252 381.7562 1137.2128 908.1326 66.7355 -77682.5281 6435.2561 0.0000 0.0000 16270.6231 -52482.8117 338.4696 346.5304 365.1020 240990.2116 346.5304 365.1020 ENERGY: 253 373.9087 1149.0632 910.9820 65.4567 -77631.5754 6444.0738 0.0000 0.0000 16206.8263 -52481.2647 337.1425 364.0683 384.2580 240990.2116 364.0683 384.2580 ENERGY: 254 381.3223 1159.0232 913.4930 64.6372 -77576.1885 6447.3712 0.0000 0.0000 16132.0142 -52478.3273 335.5862 367.5903 384.6418 240990.2116 367.5903 384.6418 ENERGY: 255 395.2159 1152.9658 914.3761 64.4816 -77533.6538 6444.1675 0.0000 0.0000 16085.9745 -52476.4724 334.6285 348.5832 360.4838 240990.2116 348.5832 360.4838 ENERGY: 256 396.1372 1134.0240 913.2385 64.8193 -77514.8488 6435.9264 0.0000 0.0000 16093.0761 -52477.6275 334.7762 311.8851 319.8247 240990.2116 311.8851 319.8247 ENERGY: 257 380.2896 1122.0222 910.6399 65.2911 -77521.2714 6425.3887 0.0000 0.0000 16137.0641 -52480.5757 335.6913 265.7161 272.6103 240990.2116 265.7161 272.6103 ENERGY: 258 366.4607 1131.4824 907.6868 65.5282 -77545.8572 6414.6939 0.0000 0.0000 16177.9522 -52482.0532 336.5419 216.6655 223.8243 240990.2116 216.6655 223.8243 ENERGY: 259 373.3052 1153.9784 905.5619 65.2807 -77576.9990 6403.5173 0.0000 0.0000 16194.5377 -52480.8177 336.8869 169.9920 177.0877 240990.2116 169.9920 177.0877 TIMING: 260 CPU: 75.9167, 0.288823/step Wall: 75.9167, 0.288823/step, 0.0192549 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 396.4432 1166.8661 905.0068 64.5087 -77602.9815 6389.2470 0.0000 0.0000 16202.0176 -52478.8922 337.0425 134.5907 141.2573 240990.2116 134.5907 141.2573 ENERGY: 261 414.5887 1157.2826 905.9182 63.4178 -77615.5803 6369.7857 0.0000 0.0000 16225.6648 -52478.9225 337.5344 121.2324 128.5857 240990.2116 121.2324 128.5857 ENERGY: 262 415.2906 1134.4783 907.4476 62.5200 -77612.2831 6346.5018 0.0000 0.0000 16265.0204 -52481.0243 338.3531 135.4177 145.1422 240990.2116 135.4177 145.1422 ENERGY: 263 406.5867 1120.2288 908.6755 62.4642 -77596.0241 6323.0225 0.0000 0.0000 16292.3306 -52482.7158 338.9212 170.8435 183.5815 240990.2116 170.8435 183.5815 ENERGY: 264 402.1887 1129.0215 909.1078 63.5092 -77573.1763 6302.1833 0.0000 0.0000 16285.2377 -52481.9280 338.7737 212.8621 227.2901 240990.2116 212.8621 227.2901 ENERGY: 265 402.9994 1155.3101 908.6437 65.2834 -77550.8529 6284.9421 0.0000 0.0000 16254.1549 -52479.5193 338.1271 248.4309 261.7667 240990.2116 248.4309 261.7667 ENERGY: 266 399.3706 1179.5954 907.5303 67.1735 -77534.5289 6271.1098 0.0000 0.0000 16231.6000 -52478.1494 337.6579 270.0077 280.5678 240990.2116 270.0077 280.5678 ENERGY: 267 387.6873 1188.0724 906.2417 68.7388 -77526.8617 6260.6255 0.0000 0.0000 16236.5064 -52478.9894 337.7599 274.3545 282.5810 240990.2116 274.3545 282.5810 ENERGY: 268 375.8770 1183.2680 905.0432 69.7297 -77526.9238 6254.0468 0.0000 0.0000 16258.4513 -52480.5078 338.2164 262.3644 270.1481 240990.2116 262.3644 270.1481 ENERGY: 269 370.9460 1175.4353 903.6944 69.9791 -77530.4148 6252.1827 0.0000 0.0000 16277.2341 -52480.9433 338.6072 242.3249 250.8749 240990.2116 242.3249 250.8749 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 369.0672 1170.0493 901.7063 69.3810 -77531.1449 6254.9960 0.0000 0.0000 16285.1932 -52480.7519 338.7727 226.4072 235.9014 240990.2116 226.4072 235.9014 ENERGY: 271 363.9533 1166.8664 898.8955 67.9985 -77523.2082 6260.6464 0.0000 0.0000 16283.8626 -52480.9854 338.7451 221.7251 232.6225 240990.2116 221.7251 232.6225 ENERGY: 272 359.6774 1164.1950 895.6748 66.2520 -77504.1631 6265.8429 0.0000 0.0000 16271.2743 -52481.2469 338.4832 225.9507 237.7038 240990.2116 225.9507 237.7038 ENERGY: 273 366.2865 1159.0255 892.8992 64.9448 -77476.8489 6267.6554 0.0000 0.0000 16245.4064 -52480.6310 337.9451 229.1526 240.7605 240990.2116 229.1526 240.7605 ENERGY: 274 383.4344 1148.8489 891.5670 64.9574 -77448.3463 6265.5506 0.0000 0.0000 16214.4438 -52479.5442 337.3010 223.7828 234.5225 240990.2116 223.7828 234.5225 ENERGY: 275 396.7342 1137.2133 892.3790 66.7211 -77426.3875 6261.3203 0.0000 0.0000 16192.9837 -52479.0359 336.8546 210.3222 220.4221 240990.2116 210.3222 220.4221 ENERGY: 276 394.2021 1131.8495 895.2611 69.8565 -77416.0309 6257.5034 0.0000 0.0000 16187.8148 -52479.5436 336.7470 193.4119 203.3515 240990.2116 193.4119 203.3515 ENERGY: 277 381.4607 1135.2388 899.4093 73.3736 -77417.5100 6256.3080 0.0000 0.0000 16191.1813 -52480.5383 336.8171 176.1330 185.6075 240990.2116 176.1330 185.6075 ENERGY: 278 374.6641 1142.6352 903.8388 76.2337 -77426.1116 6259.1592 0.0000 0.0000 16188.5756 -52481.0049 336.7629 159.6491 168.8296 240990.2116 159.6491 168.8296 ENERGY: 279 380.0438 1147.8202 907.9226 77.7111 -77433.8866 6266.0756 0.0000 0.0000 16173.9046 -52480.4087 336.4577 150.4152 159.9298 240990.2116 150.4152 159.9298 TIMING: 280 CPU: 81.7089, 0.28961/step Wall: 81.7089, 0.28961/step, 0.0176984 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 387.9086 1145.7921 911.5197 77.4852 -77433.4210 6275.7712 0.0000 0.0000 16155.3003 -52479.6438 336.0706 160.0208 170.3837 240990.2116 160.0208 170.3837 ENERGY: 281 388.4052 1135.0362 914.6045 75.6525 -77422.0937 6286.2346 0.0000 0.0000 16142.3401 -52479.8206 335.8010 194.8358 206.0088 240990.2116 194.8358 206.0088 ENERGY: 282 385.0229 1121.7732 916.8978 72.6193 -77404.0075 6295.1426 0.0000 0.0000 16132.0559 -52480.4959 335.5871 247.4449 258.5908 240990.2116 247.4449 258.5908 ENERGY: 283 386.8780 1116.8139 918.0214 68.9297 -77387.4343 6300.6958 0.0000 0.0000 16115.8849 -52480.2106 335.2507 300.9373 311.1790 240990.2116 300.9373 311.1790 ENERGY: 284 393.0120 1124.0947 917.9453 65.1878 -77380.1163 6302.8085 0.0000 0.0000 16098.2559 -52478.8122 334.8840 342.0265 350.6822 240990.2116 342.0265 350.6822 ENERGY: 285 392.5244 1136.4482 917.1163 62.0359 -77385.7578 6302.6121 0.0000 0.0000 16096.8550 -52478.1660 334.8548 365.2895 372.3399 240990.2116 365.2895 372.3399 ENERGY: 286 380.6823 1146.6601 916.0101 60.0665 -77402.9442 6301.2066 0.0000 0.0000 16118.8046 -52479.5141 335.3114 367.7288 374.4391 240990.2116 367.7288 374.4391 ENERGY: 287 368.0526 1156.6996 914.7904 59.6036 -77425.5936 6298.8344 0.0000 0.0000 16146.3402 -52481.2729 335.8843 346.9834 354.5379 240990.2116 346.9834 354.5379 ENERGY: 288 368.6690 1170.4967 913.4478 60.4955 -77445.1259 6294.6888 0.0000 0.0000 16155.9540 -52481.3741 336.0842 303.7122 312.7575 240990.2116 303.7122 312.7575 ENERGY: 289 382.3278 1183.7337 911.9949 62.1674 -77453.2463 6287.5395 0.0000 0.0000 16145.3635 -52480.1194 335.8639 247.9721 258.0634 240990.2116 247.9721 258.0634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 395.0574 1188.8214 910.4935 63.8959 -77445.6631 6277.3473 0.0000 0.0000 16130.5982 -52479.4494 335.5568 195.9722 206.9545 240990.2116 195.9722 206.9545 ENERGY: 291 396.9491 1186.0565 909.0426 65.1486 -77424.7023 6265.8962 0.0000 0.0000 16121.6938 -52479.9156 335.3715 161.0818 173.3286 240990.2116 161.0818 173.3286 ENERGY: 292 393.1496 1182.1457 907.7825 65.8532 -77398.6706 6254.8474 0.0000 0.0000 16114.7151 -52480.1769 335.2264 145.2948 158.2996 240990.2116 145.2948 158.2996 ENERGY: 293 394.7427 1179.9669 906.7869 66.3579 -77378.6944 6244.1975 0.0000 0.0000 16107.1502 -52479.4923 335.0690 138.6381 150.6495 240990.2116 138.6381 150.6495 ENERGY: 294 404.1757 1177.0336 905.8715 67.0862 -77374.2043 6233.2390 0.0000 0.0000 16108.0435 -52478.7548 335.0876 127.8048 137.4662 240990.2116 127.8048 137.4662 ENERGY: 295 414.6668 1173.0432 904.6131 68.2507 -77388.8776 6221.9462 0.0000 0.0000 16127.3616 -52478.9961 335.4894 103.4746 110.9455 240990.2116 103.4746 110.9455 ENERGY: 296 420.6501 1171.2112 902.8455 69.8226 -77418.2998 6210.8651 0.0000 0.0000 16162.9271 -52479.9783 336.2293 62.6549 69.0408 240990.2116 62.6549 69.0408 ENERGY: 297 422.3554 1173.5593 901.1015 71.6161 -77451.8327 6200.7229 0.0000 0.0000 16201.4344 -52481.0432 337.0303 8.1024 14.9343 240990.2116 8.1024 14.9343 ENERGY: 298 420.3120 1181.0465 900.2838 73.3633 -77477.1065 6192.8800 0.0000 0.0000 16227.4784 -52481.7424 337.5721 -49.7273 -40.9808 240990.2116 -49.7273 -40.9808 ENERGY: 299 412.0322 1194.7740 900.8468 74.7604 -77484.6588 6189.1440 0.0000 0.0000 16231.2815 -52481.8199 337.6512 -94.5114 -83.1466 240990.2116 -94.5114 -83.1466 TIMING: 300 CPU: 87.5433, 0.291719/step Wall: 87.5433, 0.291719/step, 0.0162066 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 397.9043 1211.5686 902.3116 75.4595 -77471.3588 6190.7826 0.0000 0.0000 16211.9527 -52481.3796 337.2492 -112.4792 -98.6901 240990.2116 -112.4792 -98.6901 ENERGY: 301 385.9562 1222.6020 903.6268 75.1308 -77441.2582 6198.1065 0.0000 0.0000 16175.0352 -52480.8007 336.4812 -98.6088 -83.9251 240990.2116 -98.6088 -83.9251 ENERGY: 302 384.8903 1221.0940 904.0816 73.7046 -77403.0991 6210.3751 0.0000 0.0000 16128.9852 -52479.9683 335.5232 -57.6849 -43.6142 240990.2116 -57.6849 -43.6142 ENERGY: 303 392.8275 1207.9541 903.8422 71.5726 -77366.8942 6225.2461 0.0000 0.0000 16086.5978 -52478.8539 334.6415 0.4273 12.7243 240990.2116 0.4273 12.7243 ENERGY: 304 397.9196 1189.7421 903.6833 69.4489 -77341.7391 6239.4464 0.0000 0.0000 16063.0838 -52478.4151 334.1523 63.2064 73.3992 240990.2116 63.2064 73.3992 ENERGY: 305 392.4109 1175.5064 904.2264 67.9747 -77334.1837 6250.8225 0.0000 0.0000 16064.1022 -52479.1405 334.1735 117.1979 125.8219 240990.2116 117.1979 125.8219 ENERGY: 306 382.4621 1172.5581 905.3678 67.4104 -77346.7447 6258.5653 0.0000 0.0000 16080.4215 -52479.9596 334.5130 149.1701 157.0377 240990.2116 149.1701 157.0377 ENERGY: 307 379.8056 1179.2775 906.4908 67.5702 -77376.6137 6261.9429 0.0000 0.0000 16101.7710 -52479.7557 334.9571 151.1333 158.5122 240990.2116 151.1333 158.5122 ENERGY: 308 385.8489 1183.9104 907.0456 67.9096 -77415.4544 6260.9727 0.0000 0.0000 16130.5359 -52479.2313 335.5555 127.1504 134.0563 240990.2116 127.1504 134.0563 ENERGY: 309 390.2554 1176.0533 906.8361 67.7569 -77451.4949 6257.4377 0.0000 0.0000 16173.4354 -52479.7201 336.4479 92.8826 100.1434 240990.2116 92.8826 100.1434 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 385.9991 1158.5479 905.9952 66.7599 -77474.8414 6253.0491 0.0000 0.0000 16223.0788 -52481.4114 337.4806 63.5710 72.3796 240990.2116 63.5710 72.3796 ENERGY: 311 379.3576 1144.4645 904.8218 65.2891 -77481.3960 6248.5693 0.0000 0.0000 16256.0681 -52482.8255 338.1669 46.0946 56.5789 240990.2116 46.0946 56.5789 ENERGY: 312 381.0270 1143.6889 903.7979 64.2825 -77473.1746 6245.1557 0.0000 0.0000 16252.7129 -52482.5097 338.0971 40.0891 52.1341 240990.2116 40.0891 52.1341 ENERGY: 313 391.6949 1153.2020 903.4305 64.4984 -77455.6660 6244.4158 0.0000 0.0000 16217.8693 -52480.5550 337.3722 46.7183 59.1862 240990.2116 46.7183 59.1862 ENERGY: 314 402.2219 1159.2084 903.8249 65.9267 -77435.8488 6247.0063 0.0000 0.0000 16178.9367 -52478.7240 336.5623 66.1792 77.9126 240990.2116 66.1792 77.9126 ENERGY: 315 406.5138 1149.5391 904.5325 68.0256 -77420.7257 6252.2283 0.0000 0.0000 16161.2781 -52478.6083 336.1950 92.7999 103.1867 240990.2116 92.7999 103.1867 ENERGY: 316 407.7876 1127.0319 904.8134 70.4394 -77415.5704 6258.7001 0.0000 0.0000 16166.8756 -52479.9224 336.3114 114.6579 124.2008 240990.2116 114.6579 124.2008 ENERGY: 317 410.4664 1109.7241 904.1591 73.3226 -77422.6144 6265.6666 0.0000 0.0000 16178.3930 -52480.8827 336.5510 122.2182 132.0850 240990.2116 122.2182 132.0850 ENERGY: 318 411.4202 1112.7246 902.6424 77.0053 -77440.5402 6273.6770 0.0000 0.0000 16182.5387 -52480.5320 336.6373 116.7238 127.2794 240990.2116 116.7238 127.2794 ENERGY: 319 404.7795 1131.8123 900.6350 81.4388 -77465.0139 6283.6582 0.0000 0.0000 16182.8260 -52479.8642 336.6432 106.8538 117.1000 240990.2116 106.8538 117.1000 TIMING: 320 CPU: 93.3295, 0.28931/step Wall: 93.3295, 0.28931/step, 0.0144655 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 393.8556 1149.7333 898.5705 85.8754 -77490.4424 6295.2156 0.0000 0.0000 16187.0535 -52480.1384 336.7312 97.7205 106.3549 240990.2116 97.7205 106.3549 ENERGY: 321 391.2902 1155.3024 897.1487 89.0261 -77511.4717 6306.0562 0.0000 0.0000 16191.7126 -52480.9356 336.8281 87.1223 94.1699 240990.2116 87.1223 94.1699 ENERGY: 322 403.8139 1151.1971 897.2082 89.7143 -77524.0936 6314.2154 0.0000 0.0000 16186.9369 -52481.0078 336.7288 74.2912 80.9301 240990.2116 74.2912 80.9301 ENERGY: 323 421.5088 1145.8788 899.1135 87.4991 -77526.3211 6319.9292 0.0000 0.0000 16172.0389 -52480.3527 336.4188 65.7024 73.5376 240990.2116 65.7024 73.5376 ENERGY: 324 428.1461 1144.6909 902.2462 82.7042 -77518.5273 6324.6669 0.0000 0.0000 16156.0689 -52480.0040 336.0866 69.6229 79.3355 240990.2116 69.6229 79.3355 ENERGY: 325 419.9168 1148.2673 905.1522 76.1609 -77503.2964 6328.6050 0.0000 0.0000 16145.0605 -52480.1336 335.8576 84.0525 95.1747 240990.2116 84.0525 95.1747 ENERGY: 326 407.3021 1153.1382 906.4076 69.1659 -77484.7633 6330.0298 0.0000 0.0000 16138.6708 -52480.0489 335.7247 95.5292 107.2550 240990.2116 95.5292 107.2550 ENERGY: 327 399.4736 1152.8625 905.6512 63.3104 -77467.1967 6327.7555 0.0000 0.0000 16138.4609 -52479.6826 335.7203 92.3552 103.9870 240990.2116 92.3552 103.9870 ENERGY: 328 394.9622 1143.6241 903.7613 59.8353 -77453.4509 6322.8170 0.0000 0.0000 16148.5191 -52479.9318 335.9296 73.2009 84.6485 240990.2116 73.2009 84.6485 ENERGY: 329 390.1643 1130.2539 901.8578 59.0529 -77443.9819 6317.1614 0.0000 0.0000 16164.4016 -52481.0900 336.2600 42.7867 54.2940 240990.2116 42.7867 54.2940 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 389.6692 1123.1690 900.3591 60.3919 -77437.3221 6311.7899 0.0000 0.0000 16169.8422 -52482.1008 336.3732 4.5598 16.1360 240990.2116 4.5598 16.1360 ENERGY: 331 400.8257 1128.2069 899.0296 62.8363 -77431.1350 6307.0249 0.0000 0.0000 16151.5817 -52481.6298 335.9933 -37.5342 -26.6249 240990.2116 -37.5342 -26.6249 ENERGY: 332 419.7951 1141.7623 897.3906 65.2557 -77422.9608 6302.3736 0.0000 0.0000 16116.4673 -52479.9162 335.2628 -76.2222 -66.7030 240990.2116 -76.2222 -66.7030 ENERGY: 333 431.1182 1155.3125 894.9244 66.5758 -77410.8530 6296.3328 0.0000 0.0000 16087.8531 -52478.7362 334.6676 -102.2695 -93.8224 240990.2116 -102.2695 -93.8224 ENERGY: 334 425.4565 1162.2469 891.2433 66.1111 -77394.4584 6288.2348 0.0000 0.0000 16081.9063 -52479.2595 334.5439 -108.2141 -100.2128 240990.2116 -108.2141 -100.2128 ENERGY: 335 412.5838 1161.8422 886.3424 64.0820 -77375.9881 6279.2710 0.0000 0.0000 16091.2274 -52480.6392 334.7378 -94.9085 -86.3654 240990.2116 -94.9085 -86.3654 ENERGY: 336 409.9290 1158.6230 880.6567 61.7366 -77359.1002 6270.3606 0.0000 0.0000 16096.7934 -52481.0009 334.8536 -69.8963 -60.1309 240990.2116 -69.8963 -60.1309 ENERGY: 337 420.7348 1156.9655 874.9557 60.6912 -77346.9695 6260.5808 0.0000 0.0000 16093.0364 -52480.0050 334.7754 -40.3948 -29.3369 240990.2116 -40.3948 -29.3369 ENERGY: 338 431.3204 1156.8440 870.2279 61.9610 -77341.0097 6248.3819 0.0000 0.0000 16093.1667 -52479.1078 334.7781 -8.6695 2.8318 240990.2116 -8.6695 2.8318 ENERGY: 339 430.2440 1156.5879 867.2481 65.4400 -77341.1296 6232.9824 0.0000 0.0000 16108.9261 -52479.7011 335.1059 21.9160 33.1622 240990.2116 21.9160 33.1622 TIMING: 340 CPU: 99.1072, 0.288886/step Wall: 99.1072, 0.288886/step, 0.0128394 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 422.2649 1158.9029 866.1008 70.1287 -77345.4152 6213.9100 0.0000 0.0000 16133.0444 -52481.0635 335.6077 43.1962 53.8075 240990.2116 43.1962 53.8075 ENERGY: 341 419.2062 1169.6434 866.0929 74.6886 -77349.9508 6190.7495 0.0000 0.0000 16148.1226 -52481.4476 335.9213 46.0908 56.4097 240990.2116 46.0908 56.4097 ENERGY: 342 422.5935 1188.0502 866.1030 77.7136 -77349.3594 6164.4164 0.0000 0.0000 16150.2268 -52480.2559 335.9651 31.1780 41.5707 240990.2116 31.1780 41.5707 ENERGY: 343 422.6009 1202.2751 865.2323 78.0056 -77339.1829 6136.4208 0.0000 0.0000 16155.5713 -52479.0768 336.0763 6.7181 16.6527 240990.2116 6.7181 16.6527 ENERGY: 344 413.7580 1200.6171 863.2986 75.4398 -77318.5879 6107.2166 0.0000 0.0000 16178.5072 -52479.7506 336.5534 -24.6128 -15.7080 240990.2116 -24.6128 -15.7080 ENERGY: 345 404.6182 1186.0685 860.9295 71.5024 -77291.4232 6078.0091 0.0000 0.0000 16208.7769 -52481.5186 337.1831 -68.3581 -60.0907 240990.2116 -68.3581 -60.0907 ENERGY: 346 407.1438 1174.3341 859.1553 68.3492 -77264.6265 6051.4821 0.0000 0.0000 16222.1405 -52482.0214 337.4611 -129.2401 -120.5710 240990.2116 -129.2401 -120.5710 ENERGY: 347 420.3738 1178.1220 858.6942 67.2655 -77244.8501 6029.0427 0.0000 0.0000 16210.5677 -52480.7842 337.2203 -204.5791 -194.6586 240990.2116 -204.5791 -194.6586 ENERGY: 348 431.2645 1195.9630 859.6084 68.0474 -77235.7804 6011.0994 0.0000 0.0000 16190.5126 -52479.2851 336.8031 -282.5260 -271.4656 240990.2116 -282.5260 -271.4656 ENERGY: 349 431.2071 1213.9206 861.5141 69.5210 -77237.8343 5998.7151 0.0000 0.0000 16184.2004 -52478.7560 336.6718 -347.6058 -337.2475 240990.2116 -347.6058 -337.2475 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 425.2952 1217.8517 863.8586 70.4307 -77248.7174 5991.8743 0.0000 0.0000 16199.9208 -52479.4862 336.9989 -393.6962 -385.0172 240990.2116 -393.6962 -385.0172 ENERGY: 351 422.7070 1206.6998 866.0993 69.9739 -77262.8970 5988.7293 0.0000 0.0000 16228.0212 -52480.6666 337.5834 -421.5028 -413.8672 240990.2116 -421.5028 -413.8672 ENERGY: 352 423.1905 1192.7396 867.7003 67.9937 -77272.5094 5987.8237 0.0000 0.0000 16251.6745 -52481.3872 338.0755 -430.2566 -421.2956 240990.2116 -430.2566 -421.2956 ENERGY: 353 419.0663 1187.3716 868.1575 65.1418 -77270.3874 5989.4594 0.0000 0.0000 16259.7567 -52481.4343 338.2436 -414.3149 -402.8532 240990.2116 -414.3149 -402.8532 ENERGY: 354 408.9620 1188.9589 867.4902 62.7268 -77253.5743 5994.0222 0.0000 0.0000 16250.1939 -52481.2204 338.0447 -373.8897 -360.6204 240990.2116 -373.8897 -360.6204 ENERGY: 355 402.1669 1186.7964 866.5639 61.9160 -77224.6979 6000.7691 0.0000 0.0000 16225.7104 -52480.7753 337.5354 -318.8098 -305.6174 240990.2116 -318.8098 -305.6174 ENERGY: 356 406.2653 1174.2130 866.4612 62.9233 -77190.6670 6007.9633 0.0000 0.0000 16192.9794 -52479.8616 336.8545 -262.5490 -250.8419 240990.2116 -262.5490 -250.8419 ENERGY: 357 415.8621 1155.1861 867.5871 65.0018 -77160.2011 6013.0930 0.0000 0.0000 16164.5363 -52478.9347 336.2628 -214.4199 -204.3334 240990.2116 -214.4199 -204.3334 ENERGY: 358 419.3827 1139.6558 869.4228 67.0790 -77141.4455 6013.9013 0.0000 0.0000 16153.3627 -52478.6411 336.0303 -177.3469 -168.4231 240990.2116 -177.3469 -168.4231 ENERGY: 359 414.4907 1133.0328 871.0460 68.3195 -77139.8839 6010.1824 0.0000 0.0000 16163.7493 -52479.0634 336.2464 -151.7944 -143.6108 240990.2116 -151.7944 -143.6108 TIMING: 360 CPU: 104.867, 0.287981/step Wall: 104.867, 0.287981/step, 0.0111993 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 410.0914 1131.3178 871.9597 68.3408 -77155.7783 6004.0392 0.0000 0.0000 16190.3913 -52479.6380 336.8006 -137.6751 -130.1005 240990.2116 -137.6751 -130.1005 ENERGY: 361 412.5619 1127.4562 872.4533 67.3080 -77183.3330 5998.1615 0.0000 0.0000 16225.3226 -52480.0694 337.5273 -133.8008 -126.3939 240990.2116 -133.8008 -126.3939 ENERGY: 362 416.1145 1120.4419 873.2043 65.8423 -77212.8264 5994.5157 0.0000 0.0000 16262.0971 -52480.6107 338.2923 -136.1322 -127.6169 240990.2116 -136.1322 -127.6169 ENERGY: 363 410.8953 1115.4522 874.7117 64.6396 -77235.1594 5994.8771 0.0000 0.0000 16293.2151 -52481.3683 338.9396 -138.3843 -127.8750 240990.2116 -138.3843 -127.8750 ENERGY: 364 397.4192 1115.1554 877.0692 64.1381 -77245.5417 6001.0144 0.0000 0.0000 16308.8872 -52481.8582 339.2656 -137.0994 -125.0082 240990.2116 -137.0994 -125.0082 ENERGY: 365 387.2114 1115.5796 880.1560 64.4279 -77244.5368 6013.1949 0.0000 0.0000 16302.2567 -52481.7102 339.1277 -134.8201 -122.1853 240990.2116 -134.8201 -122.1853 ENERGY: 366 388.6920 1113.5539 883.9091 65.2834 -77236.9271 6029.7647 0.0000 0.0000 16274.7458 -52480.9783 338.5554 -134.7301 -122.5227 240990.2116 -134.7301 -122.5227 ENERGY: 367 397.1551 1113.5243 888.1435 66.3007 -77229.8758 6048.1260 0.0000 0.0000 16236.7556 -52479.8705 337.7651 -135.9104 -124.2065 240990.2116 -135.9104 -124.2065 ENERGY: 368 401.4708 1121.4685 892.1661 67.1677 -77231.1701 6065.7566 0.0000 0.0000 16204.2243 -52478.9161 337.0884 -133.7330 -123.1671 240990.2116 -133.7330 -123.1671 ENERGY: 369 398.0123 1135.1365 894.8382 67.8129 -77246.8751 6081.7945 0.0000 0.0000 16190.5022 -52478.7785 336.8029 -124.9128 -116.5334 240990.2116 -124.9128 -116.5334 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 393.9303 1146.7031 895.1918 68.2480 -77278.8538 6097.7493 0.0000 0.0000 16197.6173 -52479.4140 336.9509 -108.2671 -102.5185 240990.2116 -108.2671 -102.5185 ENERGY: 371 396.4444 1151.9343 893.0981 68.4263 -77323.3874 6115.7582 0.0000 0.0000 16217.7221 -52480.0041 337.3692 -82.6009 -78.3195 240990.2116 -82.6009 -78.3195 ENERGY: 372 402.5641 1152.0422 889.5799 68.4260 -77372.2312 6136.5256 0.0000 0.0000 16242.7462 -52480.3471 337.8897 -44.7489 -39.8747 240990.2116 -44.7489 -39.8747 ENERGY: 373 402.4975 1151.3384 886.4345 68.5866 -77415.5940 6159.0595 0.0000 0.0000 16266.5760 -52481.1016 338.3855 7.7020 15.2245 240990.2116 7.7020 15.2245 ENERGY: 374 392.1975 1154.4975 885.3038 69.1816 -77444.7471 6182.4263 0.0000 0.0000 16279.0499 -52482.0905 338.6449 74.6437 86.1190 240990.2116 74.6437 86.1190 ENERGY: 375 378.9954 1162.7005 886.8207 70.0153 -77454.3365 6205.9831 0.0000 0.0000 16267.3662 -52482.4554 338.4019 151.5427 166.5757 240990.2116 151.5427 166.5757 ENERGY: 376 373.2413 1172.0651 890.1385 70.4733 -77443.5698 6228.5414 0.0000 0.0000 16227.4904 -52481.6198 337.5724 230.8596 247.6879 240990.2116 230.8596 247.6879 ENERGY: 377 376.4513 1177.1781 893.3700 69.9672 -77417.3237 6248.7245 0.0000 0.0000 16171.5992 -52480.0334 336.4097 306.3817 322.6410 240990.2116 306.3817 322.6410 ENERGY: 378 380.3716 1176.6412 894.8429 68.3615 -77386.0815 6265.5881 0.0000 0.0000 16121.3631 -52478.9131 335.3647 373.3938 387.2899 240990.2116 373.3938 387.2899 ENERGY: 379 377.5577 1174.8549 894.0898 66.0733 -77362.3217 6278.5160 0.0000 0.0000 16092.3147 -52478.9153 334.7604 426.1492 436.7043 240990.2116 426.1492 436.7043 TIMING: 380 CPU: 110.68, 0.290665/step Wall: 110.68, 0.290665/step, 0.00968883 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 370.3024 1178.2716 891.8670 63.8355 -77355.3306 6287.3151 0.0000 0.0000 16083.9906 -52479.7484 334.5872 455.8371 463.3540 240990.2116 455.8371 463.3540 ENERGY: 381 367.3853 1189.6372 889.5442 62.3337 -77367.2395 6292.7810 0.0000 0.0000 16085.2811 -52480.2769 334.6141 456.3587 462.4609 240990.2116 456.3587 462.4609 ENERGY: 382 373.1838 1204.3853 888.3390 61.8939 -77393.6746 6296.5526 0.0000 0.0000 16089.4213 -52479.8987 334.7002 431.4225 437.6391 240990.2116 431.4225 437.6391 ENERGY: 383 382.5406 1212.3627 888.5464 62.3286 -77427.0894 6300.0265 0.0000 0.0000 16101.9751 -52479.3096 334.9613 393.4083 400.7679 240990.2116 393.4083 400.7679 ENERGY: 384 387.3782 1205.7175 889.2890 63.0416 -77460.0134 6303.7643 0.0000 0.0000 16131.0376 -52479.7852 335.5659 356.2518 365.1285 240990.2116 356.2518 365.1285 ENERGY: 385 386.7058 1187.3850 889.2555 63.4020 -77486.3562 6308.3612 0.0000 0.0000 16169.7732 -52481.4734 336.3717 328.1523 338.9337 240990.2116 328.1523 338.9337 ENERGY: 386 387.4373 1170.2158 887.6574 63.1625 -77501.1708 6314.8878 0.0000 0.0000 16194.9694 -52482.8404 336.8959 311.0647 324.0160 240990.2116 311.0647 324.0160 ENERGY: 387 394.9570 1164.4817 884.5085 62.6054 -77500.5974 6323.5113 0.0000 0.0000 16188.0337 -52482.4998 336.7516 304.2012 318.7461 240990.2116 304.2012 318.7461 ENERGY: 388 405.5723 1167.1387 880.4822 62.2712 -77483.2085 6333.2269 0.0000 0.0000 16153.6128 -52480.9043 336.0355 307.0685 321.6911 240990.2116 307.0685 321.6911 ENERGY: 389 410.4555 1166.1152 876.7230 62.4566 -77451.4020 6342.1381 0.0000 0.0000 16113.8381 -52479.6756 335.2081 318.0660 331.1944 240990.2116 318.0660 331.1944 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 405.7031 1155.4188 874.5378 62.9031 -77412.2466 6348.2539 0.0000 0.0000 16085.6004 -52479.8294 334.6207 331.0960 342.3427 240990.2116 331.0960 342.3427 ENERGY: 391 395.9735 1143.4320 874.8644 63.0142 -77376.5431 6351.4471 0.0000 0.0000 16067.3342 -52480.4778 334.2407 338.5771 348.4760 240990.2116 338.5771 348.4760 ENERGY: 392 388.5658 1144.2715 877.6384 62.3867 -77356.1873 6353.2343 0.0000 0.0000 16049.7876 -52480.3031 333.8757 334.7782 343.9060 240990.2116 334.7782 343.9060 ENERGY: 393 386.3968 1161.4360 881.4501 61.1052 -77359.8119 6355.0454 0.0000 0.0000 16035.3813 -52478.9970 333.5760 319.1784 327.4454 240990.2116 319.1784 327.4454 ENERGY: 394 387.3468 1181.4653 884.1699 59.6566 -77388.8523 6356.4031 0.0000 0.0000 16041.7747 -52478.0359 333.7090 295.6586 301.8238 240990.2116 295.6586 301.8238 ENERGY: 395 388.2699 1187.7616 884.5422 58.6853 -77435.9557 6356.2078 0.0000 0.0000 16081.3984 -52479.0903 334.5333 269.1161 273.4601 240990.2116 269.1161 273.4601 ENERGY: 396 387.7524 1179.4379 883.2524 58.7443 -77486.9225 6355.5984 0.0000 0.0000 16140.6493 -52481.4878 335.7659 248.4862 253.6484 240990.2116 248.4862 253.6484 ENERGY: 397 385.8827 1171.3661 882.3167 60.0863 -77526.3337 6355.6797 0.0000 0.0000 16187.7966 -52483.2057 336.7466 242.8923 251.7110 240990.2116 242.8923 251.7110 ENERGY: 398 383.7993 1176.4332 883.5010 62.4748 -77543.6452 6354.5164 0.0000 0.0000 16199.6976 -52483.2229 336.9942 255.2647 267.9028 240990.2116 255.2647 267.9028 ENERGY: 399 384.3048 1192.5665 887.1248 65.1605 -77536.7446 6349.2956 0.0000 0.0000 16176.1771 -52482.1153 336.5049 280.9110 295.1919 240990.2116 280.9110 295.1919 TIMING: 400 CPU: 116.495, 0.290736/step Wall: 116.495, 0.290736/step, 0.00807599 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 391.1442 1207.7829 892.0855 67.2382 -77511.7616 6339.4873 0.0000 0.0000 16133.1062 -52480.9174 335.6090 311.2989 324.6738 240990.2116 311.2989 324.6738 ENERGY: 401 405.3635 1213.9594 896.7405 68.1288 -77479.5883 6326.4183 0.0000 0.0000 16088.9450 -52480.0328 334.6903 337.3887 348.5658 240990.2116 337.3887 348.5658 ENERGY: 402 422.0494 1212.8106 899.7268 67.7867 -77451.6955 6312.7156 0.0000 0.0000 16057.1365 -52479.4699 334.0286 352.2999 361.8346 240990.2116 352.2999 361.8346 ENERGY: 403 432.7035 1210.0497 900.2426 66.6439 -77435.7549 6301.5425 0.0000 0.0000 16045.2767 -52479.2960 333.7819 353.9086 362.5923 240990.2116 353.9086 362.5923 ENERGY: 404 432.7679 1208.7446 898.1385 65.3633 -77433.1326 6294.2268 0.0000 0.0000 16054.1123 -52479.7790 333.9657 339.9640 348.3942 240990.2116 339.9640 348.3942 ENERGY: 405 425.9177 1208.2315 894.2679 64.4432 -77438.9593 6289.6714 0.0000 0.0000 16075.8114 -52480.6161 334.4171 307.0851 316.0323 240990.2116 307.0851 316.0323 ENERGY: 406 419.2174 1205.3913 890.4486 63.9983 -77444.8244 6285.9862 0.0000 0.0000 16098.5650 -52481.2175 334.8904 256.3625 266.3287 240990.2116 256.3625 266.3287 ENERGY: 407 415.1724 1198.5525 888.3996 63.9290 -77443.4724 6282.5006 0.0000 0.0000 16113.4992 -52481.4191 335.2011 195.2065 206.9689 240990.2116 195.2065 206.9689 ENERGY: 408 410.6742 1190.0617 888.5392 64.2107 -77432.1099 6279.7846 0.0000 0.0000 16117.6135 -52481.2260 335.2867 135.7859 149.1325 240990.2116 135.7859 149.1325 ENERGY: 409 403.3217 1182.7901 889.9920 64.9377 -77413.1080 6277.7743 0.0000 0.0000 16113.4143 -52480.8779 335.1993 86.3497 100.2249 240990.2116 86.3497 100.2249 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 396.4398 1176.6659 891.5636 66.0944 -77392.3718 6275.1114 0.0000 0.0000 16105.8155 -52480.6811 335.0412 48.5984 61.0481 240990.2116 48.5984 61.0481 ENERGY: 411 396.2905 1171.3233 892.5094 67.3354 -77376.6922 6270.4859 0.0000 0.0000 16098.0470 -52480.7008 334.8796 19.5682 29.6459 240990.2116 19.5682 29.6459 ENERGY: 412 404.7388 1169.4386 892.7870 68.0785 -77370.7505 6264.0636 0.0000 0.0000 16091.0702 -52480.5737 334.7345 -1.1686 7.1413 240990.2116 -1.1686 7.1413 ENERGY: 413 416.3702 1173.9842 893.0443 67.9338 -77375.7024 6256.9429 0.0000 0.0000 16087.2210 -52480.2061 334.6544 -9.8029 -2.1351 240990.2116 -9.8029 -2.1351 ENERGY: 414 423.9026 1182.9120 894.1883 67.0959 -77389.3557 6249.7115 0.0000 0.0000 16091.5331 -52480.0123 334.7441 -2.8475 4.8160 240990.2116 -2.8475 4.8160 ENERGY: 415 425.7833 1190.1562 896.6258 66.2563 -77407.5312 6242.6511 0.0000 0.0000 16105.4634 -52480.5950 335.0339 17.5124 25.7574 240990.2116 17.5124 25.7574 ENERGY: 416 427.2028 1193.0589 899.8624 66.0763 -77425.3314 6236.9757 0.0000 0.0000 16120.6604 -52481.4949 335.3500 46.0128 55.1396 240990.2116 46.0128 55.1396 ENERGY: 417 433.2691 1194.9989 902.7795 66.6580 -77438.8450 6233.9322 0.0000 0.0000 16125.6374 -52481.5699 335.4536 76.7280 87.2363 240990.2116 76.7280 87.2363 ENERGY: 418 442.1453 1199.1562 904.3588 67.4367 -77446.5510 6233.4509 0.0000 0.0000 16119.1467 -52480.8563 335.3186 106.1871 117.9923 240990.2116 106.1871 117.9923 ENERGY: 419 446.3956 1205.2501 904.3974 67.5695 -77449.4447 6234.9801 0.0000 0.0000 16110.5092 -52480.3429 335.1389 133.7023 146.4478 240990.2116 133.7023 146.4478 TIMING: 420 CPU: 122.361, 0.293333/step Wall: 122.361, 0.293333/step, 0.00651851 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 441.1056 1213.3253 903.6605 66.4783 -77450.6636 6238.4282 0.0000 0.0000 16107.1796 -52480.4861 335.0696 158.8884 172.3400 240990.2116 158.8884 172.3400 ENERGY: 421 429.0734 1225.0009 903.4446 64.2074 -77454.3068 6243.6840 0.0000 0.0000 16108.1296 -52480.7671 335.0894 178.6999 192.1769 240990.2116 178.6999 192.1769 ENERGY: 422 417.6101 1238.2018 904.8697 61.5226 -77463.5124 6250.0823 0.0000 0.0000 16110.7729 -52480.4531 335.1444 187.6643 199.6511 240990.2116 187.6643 199.6511 ENERGY: 423 411.8484 1244.6480 908.0183 59.6185 -77479.4477 6255.3831 0.0000 0.0000 16120.1890 -52479.7424 335.3402 178.9168 187.4796 240990.2116 178.9168 187.4796 ENERGY: 424 411.8435 1238.4095 911.6205 59.4050 -77500.9215 6255.2754 0.0000 0.0000 16144.2336 -52480.1339 335.8404 144.7174 149.4046 240990.2116 144.7174 149.4046 ENERGY: 425 414.4711 1225.3009 913.8615 60.9563 -77523.9236 6250.3331 0.0000 0.0000 16177.9102 -52481.0904 336.5410 89.4884 92.7565 240990.2116 89.4884 92.7565 ENERGY: 426 416.1065 1215.5843 913.5529 63.6744 -77542.0613 6243.8936 0.0000 0.0000 16207.7728 -52481.4768 337.1622 27.3186 31.9838 240990.2116 27.3186 31.9838 ENERGY: 427 413.8223 1211.5695 910.7636 66.8534 -77549.1850 6237.8983 0.0000 0.0000 16227.1044 -52481.1735 337.5643 -28.6961 -21.0589 240990.2116 -28.6961 -21.0589 ENERGY: 428 406.8705 1206.6515 906.6947 69.9919 -77542.7148 6232.4417 0.0000 0.0000 16239.4359 -52480.6285 337.8209 -69.7509 -59.1747 240990.2116 -69.7509 -59.1747 ENERGY: 429 398.8744 1193.5325 903.1143 72.6885 -77525.6712 6224.9646 0.0000 0.0000 16252.0155 -52480.4813 338.0826 -95.0316 -82.6240 240990.2116 -95.0316 -82.6240 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 397.0222 1172.7260 901.6803 74.4394 -77505.8924 6212.4885 0.0000 0.0000 16266.6421 -52480.8939 338.3868 -108.8145 -95.7452 240990.2116 -108.8145 -95.7452 ENERGY: 431 406.1298 1154.3578 903.1990 74.7199 -77492.3256 6195.1342 0.0000 0.0000 16277.5217 -52481.2633 338.6132 -113.9504 -100.1344 240990.2116 -113.9504 -100.1344 ENERGY: 432 422.7411 1150.1505 906.9993 73.3163 -77489.9559 6175.8894 0.0000 0.0000 16279.9633 -52480.8962 338.6639 -107.0873 -93.2767 240990.2116 -107.0873 -93.2767 ENERGY: 433 437.1954 1161.9603 910.9774 70.4817 -77497.3676 6157.3129 0.0000 0.0000 16279.2943 -52480.1456 338.6500 -86.8296 -74.2005 240990.2116 -86.8296 -74.2005 ENERGY: 434 442.8400 1179.4317 912.7121 66.9131 -77508.3616 6140.3053 0.0000 0.0000 16286.1255 -52480.0339 338.7921 -57.6169 -48.0343 240990.2116 -57.6169 -48.0343 ENERGY: 435 441.6005 1190.4292 910.8722 63.7755 -77515.5190 6125.6863 0.0000 0.0000 16302.2265 -52480.9289 339.1271 -30.1249 -23.4781 240990.2116 -30.1249 -23.4781 ENERGY: 436 438.9464 1192.9674 905.8345 62.3372 -77512.7592 6115.5174 0.0000 0.0000 16315.0632 -52482.0931 339.3941 -11.9522 -6.4096 240990.2116 -11.9522 -6.4096 ENERGY: 437 435.3935 1195.4948 899.3435 63.1192 -77495.9966 6112.0230 0.0000 0.0000 16308.1609 -52482.4617 339.2505 -3.5328 3.7615 240990.2116 -3.5328 3.7615 ENERGY: 438 426.5398 1205.3580 893.6041 65.4798 -77463.7884 6115.3738 0.0000 0.0000 16275.6257 -52481.8072 338.5737 -0.3698 10.6168 240990.2116 -0.3698 10.6168 ENERGY: 439 411.6242 1217.9470 890.1735 68.1582 -77418.3453 6123.2626 0.0000 0.0000 16226.4676 -52480.7124 337.5511 2.1478 16.5255 240990.2116 2.1478 16.5255 TIMING: 440 CPU: 128.23, 0.293406/step Wall: 128.23, 0.293406/step, 0.00489009 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 398.3713 1220.7617 889.2150 70.1473 -77366.7613 6132.3248 0.0000 0.0000 16175.7940 -52480.1472 336.4970 4.8994 20.7032 240990.2116 4.8994 20.7032 ENERGY: 441 396.0090 1209.1846 889.8979 71.0988 -77319.4794 6140.6410 0.0000 0.0000 16132.5081 -52480.1399 335.5965 8.2349 23.9078 240990.2116 8.2349 23.9078 ENERGY: 442 404.0756 1193.1822 891.3100 71.1622 -77286.4634 6148.9179 0.0000 0.0000 16097.8469 -52479.9687 334.8755 17.6939 32.9160 240990.2116 17.6939 32.9160 ENERGY: 443 411.5609 1186.8785 892.7897 70.6545 -77273.5123 6158.2497 0.0000 0.0000 16073.9585 -52479.4205 334.3785 41.8891 56.6713 240990.2116 41.8891 56.6713 ENERGY: 444 408.4285 1195.1325 893.8410 69.8574 -77281.6039 6168.2022 0.0000 0.0000 16067.1491 -52478.9932 334.2369 84.1303 97.3847 240990.2116 84.1303 97.3847 ENERGY: 445 396.0239 1209.8188 894.0835 68.9742 -77308.3807 6178.3460 0.0000 0.0000 16082.0702 -52479.0641 334.5473 138.0219 147.9410 240990.2116 138.0219 147.9410 ENERGY: 446 384.8597 1216.6606 893.3172 68.1546 -77349.0430 6189.7362 0.0000 0.0000 16116.6404 -52479.6743 335.2664 191.8489 196.9220 240990.2116 191.8489 196.9220 ENERGY: 447 383.4091 1207.7705 891.6194 67.5496 -77396.2471 6203.7057 0.0000 0.0000 16161.4619 -52480.7309 336.1988 234.2973 235.6975 240990.2116 234.2973 235.6975 ENERGY: 448 390.2822 1189.8083 889.3528 67.3284 -77441.1254 6221.1345 0.0000 0.0000 16201.3906 -52481.8287 337.0294 262.3316 263.1583 240990.2116 262.3316 263.1583 ENERGY: 449 396.8093 1178.3466 887.0585 67.5050 -77475.8575 6242.3787 0.0000 0.0000 16221.5476 -52482.2117 337.4488 280.5259 284.7551 240990.2116 280.5259 284.7551 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 396.1619 1182.1359 885.2415 67.7828 -77496.3634 6265.8280 0.0000 0.0000 16217.7719 -52481.4414 337.3702 296.1631 305.3093 240990.2116 296.1631 305.3093 ENERGY: 451 389.4947 1192.8116 884.1256 67.8851 -77503.3885 6287.7093 0.0000 0.0000 16201.1217 -52480.2404 337.0238 311.4943 324.2655 240990.2116 311.4943 324.2655 ENERGY: 452 383.9619 1193.8907 883.6491 68.0365 -77500.7621 6304.2208 0.0000 0.0000 16186.9303 -52480.0727 336.7286 323.6752 337.5248 240990.2116 323.6752 337.5248 ENERGY: 453 386.0095 1181.2204 883.7417 68.7360 -77492.1399 6314.0734 0.0000 0.0000 16177.2847 -52481.0742 336.5280 328.8518 342.9631 240990.2116 328.8518 342.9631 ENERGY: 454 396.2544 1166.9179 884.6068 70.0360 -77479.3610 6319.1267 0.0000 0.0000 16160.8782 -52481.5410 336.1867 329.0586 343.3204 240990.2116 329.0586 343.3204 ENERGY: 455 408.9217 1161.6959 886.7034 71.3450 -77463.8171 6321.5373 0.0000 0.0000 16132.9465 -52480.6672 335.6056 328.4031 342.2382 240990.2116 328.4031 342.2382 ENERGY: 456 415.5224 1163.6810 890.3515 71.9580 -77448.5874 6322.0404 0.0000 0.0000 16105.5292 -52479.5050 335.0353 328.8132 340.3473 240990.2116 328.8132 340.3473 ENERGY: 457 411.0111 1166.1017 895.1689 71.6096 -77438.4203 6321.0574 0.0000 0.0000 16094.1444 -52479.3272 334.7984 327.1300 335.5225 240990.2116 327.1300 335.5225 ENERGY: 458 398.0747 1168.1615 899.9969 70.5447 -77436.7402 6318.9007 0.0000 0.0000 16100.8358 -52480.2260 334.9376 318.8451 324.4889 240990.2116 318.8451 324.4889 ENERGY: 459 384.8843 1174.7745 903.5944 69.2570 -77442.5898 6315.1398 0.0000 0.0000 16113.8413 -52481.0985 335.2082 301.4101 306.1892 240990.2116 301.4101 306.1892 TIMING: 460 CPU: 134.096, 0.293314/step Wall: 134.096, 0.293314/step, 0.00325904 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 378.1567 1187.1211 905.2444 68.2901 -77450.6989 6308.6166 0.0000 0.0000 16122.2227 -52481.0473 335.3825 278.7148 284.5513 240990.2116 278.7148 284.5513 ENERGY: 461 378.9543 1197.3158 904.8311 68.1341 -77454.5899 6297.9814 0.0000 0.0000 16126.8329 -52480.5403 335.4785 260.0261 267.5999 240990.2116 260.0261 267.5999 ENERGY: 462 384.8876 1195.1421 902.8615 68.9470 -77450.0111 6282.9172 0.0000 0.0000 16134.7409 -52480.5147 335.6430 254.6149 264.3760 240990.2116 254.6149 264.3760 ENERGY: 463 394.2170 1179.2316 900.2448 70.2711 -77436.2518 6264.4029 0.0000 0.0000 16146.7952 -52481.0891 335.8937 267.7455 279.9692 240990.2116 267.7455 279.9692 ENERGY: 464 405.9312 1159.5893 897.6772 71.2785 -77415.2824 6243.6085 0.0000 0.0000 16155.6667 -52481.5311 336.0783 297.1449 311.4738 240990.2116 297.1449 311.4738 ENERGY: 465 416.9748 1147.5841 895.4418 71.4372 -77390.0615 6221.1913 0.0000 0.0000 16156.2044 -52481.2279 336.0895 334.4428 349.3931 240990.2116 334.4428 349.3931 ENERGY: 466 422.8033 1144.6490 893.8204 70.8083 -77363.3326 6198.2522 0.0000 0.0000 16152.1848 -52480.8146 336.0058 368.7754 382.1602 240990.2116 368.7754 382.1602 ENERGY: 467 422.1327 1144.3665 893.1574 69.7569 -77337.1058 6178.2205 0.0000 0.0000 16148.4385 -52481.0332 335.9279 391.4158 402.0663 240990.2116 391.4158 402.0663 ENERGY: 468 418.7403 1143.9345 893.3810 68.6113 -77313.5177 6165.6588 0.0000 0.0000 16141.7501 -52481.4417 335.7888 397.6481 406.2073 240990.2116 397.6481 406.2073 ENERGY: 469 416.2861 1147.1567 893.8562 67.5504 -77295.5703 6163.3950 0.0000 0.0000 16126.1415 -52481.1845 335.4641 387.2526 395.1421 240990.2116 387.2526 395.1421 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 413.1331 1156.3467 893.8375 66.5488 -77286.0346 6171.2261 0.0000 0.0000 16104.6959 -52480.2467 335.0179 365.0602 372.9000 240990.2116 365.0602 372.9000 ENERGY: 471 405.4733 1166.8837 893.0852 65.3425 -77286.3629 6186.4128 0.0000 0.0000 16089.5101 -52479.6553 334.7020 336.5938 344.6878 240990.2116 336.5938 344.6878 ENERGY: 472 395.1737 1171.2566 892.0762 63.5911 -77295.9967 6205.1308 0.0000 0.0000 16088.7844 -52479.9840 334.6869 305.5368 313.5228 240990.2116 305.5368 313.5228 ENERGY: 473 390.7495 1166.2979 891.6390 61.2687 -77312.8230 6224.0925 0.0000 0.0000 16097.9047 -52480.8707 334.8767 271.6428 279.7560 240990.2116 271.6428 279.7560 ENERGY: 474 398.1343 1155.4979 892.4816 58.9224 -77334.0403 6242.2369 0.0000 0.0000 16105.5876 -52481.1796 335.0365 237.7963 246.5494 240990.2116 237.7963 246.5494 ENERGY: 475 412.1680 1143.8129 894.9471 57.3812 -77357.4174 6260.1073 0.0000 0.0000 16108.4062 -52480.5947 335.0951 211.8955 221.4975 240990.2116 211.8955 221.4975 ENERGY: 476 420.7391 1132.7020 898.8176 57.1936 -77380.9078 6277.5227 0.0000 0.0000 16113.5142 -52480.4185 335.2014 201.4097 211.5511 240990.2116 201.4097 211.5511 ENERGY: 477 417.9356 1123.7153 903.3171 58.4228 -77401.1120 6293.2495 0.0000 0.0000 16123.1054 -52481.3662 335.4009 207.9031 218.4381 240990.2116 207.9031 218.4381 ENERGY: 478 409.6894 1121.8403 907.5316 60.8554 -77413.7464 6306.4107 0.0000 0.0000 16125.1340 -52482.2850 335.4431 227.3990 238.5456 240990.2116 227.3990 238.5456 ENERGY: 479 404.4010 1129.6749 910.7568 64.2063 -77415.8155 6316.6842 0.0000 0.0000 16108.4201 -52481.6721 335.0954 255.8988 267.0479 240990.2116 255.8988 267.0479 TIMING: 480 CPU: 139.975, 0.29394/step Wall: 139.975, 0.29394/step, 0.001633 hours remaining, 20544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 401.5526 1140.7255 912.3673 68.0989 -77407.0748 6322.5763 0.0000 0.0000 16081.7718 -52479.9824 334.5411 290.4322 300.4910 240990.2116 290.4322 300.4910 ENERGY: 481 394.3580 1143.8951 911.7425 71.9998 -77389.9023 6321.6521 0.0000 0.0000 16066.9110 -52479.3437 334.2319 327.6059 335.8480 240990.2116 327.6059 335.8480 ENERGY: 482 382.1991 1136.8207 908.8013 75.2999 -77368.2184 6313.2154 0.0000 0.0000 16071.1972 -52480.6848 334.3211 361.9467 369.1499 240990.2116 361.9467 369.1499 ENERGY: 483 373.9180 1131.7882 904.5853 77.4591 -77346.4046 6300.2514 0.0000 0.0000 16076.0979 -52482.3050 334.4230 388.3722 397.0784 240990.2116 388.3722 397.0784 ENERGY: 484 376.4126 1143.1941 900.9228 78.1230 -77328.2814 6287.6903 0.0000 0.0000 16060.0671 -52481.8714 334.0896 407.4571 419.5297 240990.2116 407.4571 419.5297 ENERGY: 485 384.9318 1168.0651 899.2020 77.2079 -77316.1624 6277.7983 0.0000 0.0000 16029.3188 -52479.6386 333.4499 423.0838 437.6815 240990.2116 423.0838 437.6815 ENERGY: 486 389.4741 1186.0085 899.4961 74.9765 -77310.5530 6269.3780 0.0000 0.0000 16012.6479 -52478.5718 333.1031 436.0176 450.4555 240990.2116 436.0176 450.4555 ENERGY: 487 388.3126 1183.0857 901.0407 72.0910 -77309.5703 6261.4444 0.0000 0.0000 16023.5723 -52480.0237 333.3304 441.8513 454.7060 240990.2116 441.8513 454.7060 ENERGY: 488 388.8522 1167.1267 903.1991 69.3536 -77309.3343 6255.0907 0.0000 0.0000 16044.0522 -52481.6598 333.7564 435.9448 447.6365 240990.2116 435.9448 447.6365 ENERGY: 489 394.7271 1154.6168 905.6488 67.1330 -77307.0192 6251.2975 0.0000 0.0000 16052.1594 -52481.4366 333.9251 417.6950 428.6688 240990.2116 417.6950 428.6688 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 398.9523 1152.2437 908.1339 65.2420 -77303.1920 6249.4031 0.0000 0.0000 16048.8941 -52480.3229 333.8571 390.5684 400.6930 240990.2116 3