128 250 MHZ IP27 Processors Info: NAMD 2.4b1 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 2.4b1 Origin2000-MPI 4 forseti1 jphillip Info: Running on 4 processors. Info: 8512 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: 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 11296 kB of memory in use. Info: Entering startup phase 1 with 11296 kB of memory in use. Info: Entering startup phase 2 with 14816 kB of memory in use. Info: Entering startup phase 3 with 14816 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 17696 kB of memory in use. Info: PME using 4 (max of 4 and 4) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 17696 kB of memory in use. Info: Entering startup phase 6 with 17696 kB of memory in use. Info: Entering startup phase 7 with 17696 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 17696 kB of memory in use. Info: Finished startup with 19424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 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 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 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 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 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7480 3723.7745 0.0000 0.0000 14853.2530 -52491.3144 308.9848 -3020.0908 -3049.0826 240990.2116 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9658 3674.4474 0.0000 0.0000 15210.4565 -52500.7987 316.4155 -3050.2399 -3053.4437 240990.2116 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 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 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 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 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 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 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 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 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 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 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 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 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 TIMING: 20 CPU: 49.1147, 1.31034/step Wall: 49.1147, 1.31034/step, 0.174712 hours remaining, 25952 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 20 307.0829 1112.4940 914.2133 51.4044 -74871.0190 4704.5806 0.0000 0.0000 15306.0070 -52475.2368 318.4032 -2050.3535 -2024.5667 240990.2116 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 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 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9908 5125.7697 0.0000 0.0000 15356.5393 -52482.0514 319.4544 -1555.2595 -1550.8865 240990.2116 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 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 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 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 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 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 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 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 ENERGY: 32 349.2859 1173.6353 919.4882 63.7243 -76691.4579 6030.0395 0.0000 0.0000 15682.9731 -52472.3116 326.2451 -772.5714 -758.2386 240990.2116 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 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 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1000 6220.1114 0.0000 0.0000 15955.8294 -52486.4753 331.9212 -683.2516 -675.1102 240990.2116 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5060 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 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 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 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 TIMING: 40 CPU: 75.396, 1.31407/step Wall: 75.396, 1.31407/step, 0.167909 hours remaining, 26176 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 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 ENERGY: 42 413.2104 1075.9623 897.9814 57.0519 -77524.8831 6592.7104 0.0000 0.0000 16009.9875 -52477.9792 333.0478 -351.8528 -328.6879 240990.2116 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 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 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8041 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 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 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 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 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5888 333.7575 -130.7802 -120.5479 240990.2116 Load balancing step 0 starting at 87.118696 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.2 max=73.335 avg=61.1126 Info: Refinement at overLoad=1.02 Info: min = 60.6894 processor 1 Info: max = 62.2886 processor 3 Info: total = 244.45 average = 61.1126 Alg7 finish time: 0.142895. Info: Initial time: 4 CPUs 1.31284 s/step 7.59743 days/ns 26560 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 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 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 ENERGY: 53 349.6319 1061.2560 911.7720 60.3753 -77646.9607 6613.8347 0.0000 0.0000 16167.9174 -52482.1734 336.3331 -101.1690 -82.4618 240990.2116 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 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5870 -52476.4935 335.4317 -18.4551 -7.1701 240990.2116 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 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 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 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 TIMING: 60 CPU: 102.283, 1.34434/step Wall: 102.283, 1.34434/step, 0.164309 hours remaining, 27488 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 60 364.1859 1119.5003 915.1347 61.0468 -77710.5359 6506.3063 0.0000 0.0000 16267.0306 -52477.3313 338.3949 -69.0801 -63.5544 240990.2116 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3885 6500.1017 0.0000 0.0000 16312.4442 -52478.7024 339.3396 -125.0487 -122.9177 240990.2116 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 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 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 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7904 6508.1068 0.0000 0.0000 16300.6174 -52478.4452 339.0936 -221.3800 -202.7414 240990.2116 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 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1827 6510.5764 0.0000 0.0000 16243.1327 -52480.4850 337.8978 -104.9135 -93.0750 240990.2116 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 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9246 -52481.2884 336.5829 20.9971 33.0932 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 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 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 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 ENERGY: 74 387.9675 1106.8168 915.7373 64.5202 -77713.3562 6510.7339 0.0000 0.0000 16245.7312 -52481.8494 337.9518 148.9934 154.2105 240990.2116 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 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 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 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3955 6502.8016 0.0000 0.0000 16267.5886 -52480.0180 338.4065 24.1870 36.4396 240990.2116 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0986 6488.8558 0.0000 0.0000 16250.0518 -52479.2866 338.0417 -10.5291 -1.7790 240990.2116 TIMING: 80 CPU: 129.177, 1.34471/step Wall: 129.177, 1.34471/step, 0.156883 hours remaining, 27808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1061 6459.4713 0.0000 0.0000 16240.5308 -52482.1520 337.8437 -40.5944 -30.5881 240990.2116 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6831 6446.1511 0.0000 0.0000 16207.6006 -52481.9324 337.1586 -39.4439 -27.2920 240990.2116 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3888 6434.0028 0.0000 0.0000 16152.2858 -52478.6952 336.0079 -35.7207 -23.5011 240990.2116 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9613 6422.3094 0.0000 0.0000 16119.6119 -52475.5221 335.3282 -27.1224 -17.2085 240990.2116 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1823 6409.5793 0.0000 0.0000 16151.6831 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5543 6395.3271 0.0000 0.0000 16233.1964 -52481.3790 337.6911 8.3571 16.4134 240990.2116 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0643 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 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 ENERGY: 89 384.1404 1190.2533 896.6126 61.5171 -77617.2855 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0631 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 90 392.1891 1221.9194 893.4727 61.9347 -77619.9876 6366.4125 0.0000 0.0000 16207.6553 -52476.4039 337.1598 10.9058 19.1717 240990.2116 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9840 6367.2689 0.0000 0.0000 16225.7011 -52479.1282 337.5352 22.6965 27.5769 240990.2116 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4687 6371.5632 0.0000 0.0000 16256.5052 -52482.6813 338.1760 35.2634 41.2413 240990.2116 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7851 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2315 50.2633 240990.2116 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6241 6393.8371 0.0000 0.0000 16211.1925 -52479.3388 337.2333 37.3863 50.1394 240990.2116 ENERGY: 95 393.2111 1158.3764 896.6798 58.9885 -77571.6954 6408.6745 0.0000 0.0000 16178.8807 -52476.8844 336.5612 29.7355 41.1923 240990.2116 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7189 6422.5285 0.0000 0.0000 16188.4769 -52478.1901 336.7608 14.2797 22.5108 240990.2116 ENERGY: 97 392.0560 1108.3808 902.4610 65.0753 -77607.1881 6434.1153 0.0000 0.0000 16223.5909 -52481.5090 337.4913 -15.3699 -8.0638 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2540 6443.3701 0.0000 0.0000 16240.1558 -52482.9436 337.8359 -57.4697 -47.2070 240990.2116 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3332 6451.2853 0.0000 0.0000 16217.8072 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 Load balancing step 1 starting at 154.682545 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 0=1.02 dCurOverload=1.00648 max=62.5994 avg=62.1967 Info: Refinement at overLoad=1.02 Info: min = 61.9723 processor 3 Info: max = 62.5994 processor 2 Info: total = 248.787 average = 62.1967 TIMING: 100 CPU: 156.156, 1.34893/step Wall: 156.156, 1.34893/step, 0.149881 hours remaining, 27872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 100 402.4249 1144.1337 907.5462 71.1370 -77639.6392 6458.3863 0.0000 0.0000 16176.7828 -52479.2282 336.5175 -118.2227 -102.7768 240990.2116 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5269 6463.3493 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7442 -108.6591 240990.2116 ENERGY: 102 390.1598 1162.7634 907.4942 67.6798 -77605.9100 6464.3258 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4225 -110.4664 240990.2116 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0015 6460.5855 0.0000 0.0000 16121.4898 -52480.8206 335.3673 -121.0432 -113.6106 240990.2116 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5198 6452.8822 0.0000 0.0000 16100.7748 -52480.5476 334.9364 -123.4266 -112.8310 240990.2116 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9862 6441.9509 0.0000 0.0000 16073.4521 -52480.1555 334.3680 -116.8234 -102.4681 240990.2116 ENERGY: 106 403.6050 1146.8430 906.3585 55.4419 -77463.7273 6427.1483 0.0000 0.0000 16044.3943 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1687 6407.9754 0.0000 0.0000 16017.7258 -52479.1766 333.2088 -93.0228 -79.8240 240990.2116 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2872 6384.9924 0.0000 0.0000 16003.2964 -52478.1691 332.9086 -90.5148 -80.1988 240990.2116 ENERGY: 109 400.7821 1152.9022 903.9049 58.8021 -77366.4677 6359.3772 0.0000 0.0000 16012.4253 -52478.2738 333.0985 -90.1339 -80.9985 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 -73.5986 240990.2116 ENERGY: 111 369.7257 1152.5013 905.6580 61.3238 -77353.0387 6309.9844 0.0000 0.0000 16073.2135 -52480.6319 334.3630 -69.8289 -59.0423 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8190 6291.3227 0.0000 0.0000 16094.2135 -52479.7567 334.7999 -54.6199 -45.3233 240990.2116 ENERGY: 113 378.8595 1164.9401 907.2799 62.2919 -77387.2199 6277.9620 0.0000 0.0000 16117.5980 -52478.2885 335.2863 -42.1855 -36.6227 240990.2116 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7066 6268.8408 0.0000 0.0000 16162.6888 -52478.7758 336.2243 -33.8519 -31.1139 240990.2116 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1210 6261.6426 0.0000 0.0000 16222.3868 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0962 6254.6193 0.0000 0.0000 16260.9119 -52483.5367 338.2676 -47.0009 -39.5589 240990.2116 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6931 6247.9541 0.0000 0.0000 16249.7781 -52482.6355 338.0360 -77.0481 -65.4044 240990.2116 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5361 6242.2407 0.0000 0.0000 16201.3834 -52479.5526 337.0293 -115.6404 -102.3017 240990.2116 ENERGY: 119 397.8240 1192.1031 886.7906 67.6124 -77416.8844 6237.2764 0.0000 0.0000 16157.5725 -52477.7054 336.1179 -150.1809 -137.4704 240990.2116 TIMING: 120 CPU: 183.004, 1.34242/step Wall: 183.004, 1.34242/step, 0.1417 hours remaining, 27872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 120 395.6458 1180.8450 888.6438 67.2329 -77387.9653 6233.1637 0.0000 0.0000 16143.4566 -52478.9773 335.8243 -172.2817 -160.5636 240990.2116 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9899 6230.7962 0.0000 0.0000 16142.2845 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3218 6231.0717 0.0000 0.0000 16122.2247 -52481.5812 335.3826 -183.9320 -169.7055 240990.2116 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3614 6234.5612 0.0000 0.0000 16080.1770 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 ENERGY: 124 384.3770 1147.3990 904.2975 68.0359 -77268.8004 6240.9909 0.0000 0.0000 16046.3198 -52477.3801 333.8036 -138.3047 -126.1117 240990.2116 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0835 6248.4003 0.0000 0.0000 16045.1300 -52478.3099 333.7788 -87.6861 -79.4321 240990.2116 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3796 6254.3156 0.0000 0.0000 16064.0604 -52480.7859 334.1726 -34.6473 -28.9589 240990.2116 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8352 6257.7625 0.0000 0.0000 16070.4101 -52481.6401 334.3047 6.8040 13.2254 240990.2116 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6263 6258.8160 0.0000 0.0000 16052.9956 -52480.0703 333.9425 35.6664 44.3462 240990.2116 ENERGY: 129 393.4511 1145.2909 907.6788 74.5162 -77289.1944 6257.0568 0.0000 0.0000 16032.8164 -52478.3841 333.5227 57.1925 66.8434 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 130 385.3231 1156.6450 909.8113 73.0014 -77288.2700 6252.0166 0.0000 0.0000 16032.7903 -52478.6823 333.5221 70.4173 79.6182 240990.2116 ENERGY: 131 373.8563 1149.9006 911.3047 70.6238 -77279.9618 6244.6804 0.0000 0.0000 16049.3125 -52480.2836 333.8658 67.3623 76.3263 240990.2116 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3054 6236.9246 0.0000 0.0000 16060.2266 -52481.0515 334.0929 41.2553 51.7222 240990.2116 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6054 6229.6939 0.0000 0.0000 16053.0508 -52480.3763 333.9436 -5.3031 7.8545 240990.2116 ENERGY: 134 382.8930 1153.0154 907.9341 63.0076 -77245.0462 6223.0386 0.0000 0.0000 16035.9461 -52479.2112 333.5878 -60.6318 -46.1280 240990.2116 ENERGY: 135 378.2728 1172.6783 905.6859 61.4504 -77239.2797 6217.3870 0.0000 0.0000 16025.1764 -52478.6288 333.3637 -112.9663 -100.1675 240990.2116 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4601 6213.6074 0.0000 0.0000 16029.7693 -52478.8841 333.4593 -155.7191 -147.1269 240990.2116 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0383 6211.6385 0.0000 0.0000 16045.9886 -52479.8331 333.7967 -187.4513 -182.3989 240990.2116 ENERGY: 138 379.8108 1121.4810 907.9229 64.0641 -77224.3399 6210.0656 0.0000 0.0000 16060.1615 -52480.8340 334.0915 -206.4381 -201.6955 240990.2116 ENERGY: 139 381.0781 1109.5249 910.6593 67.3460 -77215.5195 6207.5951 0.0000 0.0000 16058.3228 -52480.9932 334.0533 -209.5479 -202.1998 240990.2116 TIMING: 140 CPU: 209.806, 1.34012/step Wall: 209.806, 1.34012/step, 0.134012 hours remaining, 28000 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 140 374.9068 1125.4395 912.0817 70.6689 -77206.3575 6204.3606 0.0000 0.0000 16038.9673 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 ENERGY: 141 368.8372 1148.9801 911.1695 72.5098 -77198.9070 6201.0668 0.0000 0.0000 16017.8986 -52478.4450 333.2123 -166.8226 -156.9573 240990.2116 ENERGY: 142 370.3914 1151.1328 907.9696 71.9309 -77193.5510 6197.7064 0.0000 0.0000 16016.3432 -52478.0768 333.1800 -132.2592 -124.1571 240990.2116 ENERGY: 143 377.2257 1125.5157 903.7120 69.2987 -77188.3516 6194.2696 0.0000 0.0000 16038.6222 -52479.7075 333.6434 -96.9322 -88.7552 240990.2116 ENERGY: 144 380.8140 1097.1222 900.1395 65.9257 -77179.5083 6191.6728 0.0000 0.0000 16061.7559 -52482.0782 334.1247 -59.7181 -47.8794 240990.2116 ENERGY: 145 378.4061 1095.6875 898.4337 63.1950 -77162.6902 6190.8490 0.0000 0.0000 16053.3037 -52482.8152 333.9489 -17.3707 -0.9148 240990.2116 ENERGY: 146 376.8638 1121.6076 898.7196 61.9498 -77134.7553 6191.3618 0.0000 0.0000 16003.1736 -52481.0791 332.9060 29.2382 47.0328 240990.2116 ENERGY: 147 382.8582 1145.7271 900.3334 62.3051 -77095.8261 6191.1481 0.0000 0.0000 15934.7864 -52478.6679 331.4834 73.3094 88.3067 240990.2116 ENERGY: 148 393.0999 1143.6978 902.3949 63.6910 -77050.4284 6187.8895 0.0000 0.0000 15881.8568 -52477.7984 330.3823 107.7105 117.8055 240990.2116 ENERGY: 149 398.3394 1122.8258 904.1516 65.2070 -77006.9824 6180.9464 0.0000 0.0000 15856.5001 -52479.0121 329.8549 125.7312 132.9573 240990.2116 Info: Benchmark time: 4 CPUs 1.34128 s/step 7.76205 days/ns 28000 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 395.2448 1112.3125 905.0230 66.2387 -76974.5711 6172.4095 0.0000 0.0000 15842.9950 -52480.3476 329.5739 124.2930 131.7524 240990.2116 ENERGY: 151 389.6069 1130.0801 904.6693 66.7008 -76959.8454 6165.4046 0.0000 0.0000 15823.5872 -52479.7964 329.1702 102.1326 111.0890 240990.2116 ENERGY: 152 387.3080 1162.1923 903.2429 66.6913 -76964.1803 6161.0457 0.0000 0.0000 15805.8662 -52477.8339 328.8015 60.9465 69.7881 240990.2116 ENERGY: 153 386.5977 1176.6567 901.6015 66.1807 -76982.4485 6158.3043 0.0000 0.0000 15816.0220 -52477.0856 329.0128 5.9504 13.0194 240990.2116 ENERGY: 154 382.3049 1156.7563 900.9304 65.1308 -77004.0318 6155.8975 0.0000 0.0000 15863.9722 -52479.0395 330.0103 -53.7147 -47.2846 240990.2116 ENERGY: 155 375.1716 1118.3406 901.9643 63.7772 -77017.4324 6153.2673 0.0000 0.0000 15922.6401 -52482.2713 331.2307 -107.0195 -98.1019 240990.2116 ENERGY: 156 372.4201 1094.0921 904.6231 62.6321 -77015.5636 6150.0215 0.0000 0.0000 15948.0784 -52483.6963 331.7599 -143.4890 -130.3490 240990.2116 ENERGY: 157 378.1529 1102.4213 908.1664 62.1256 -76998.6209 6145.2077 0.0000 0.0000 15920.4909 -52482.0560 331.1860 -156.6294 -140.7759 240990.2116 ENERGY: 158 386.7474 1131.8988 911.6472 62.3172 -76972.2546 6138.4955 0.0000 0.0000 15862.0529 -52479.0956 329.9704 -143.1662 -128.7013 240990.2116 ENERGY: 159 388.8474 1156.0480 914.4442 63.0022 -76943.9901 6130.7670 0.0000 0.0000 15813.3590 -52477.5224 328.9574 -106.0435 -95.8096 240990.2116 TIMING: 160 CPU: 236.659, 1.34262/step Wall: 236.659, 1.34262/step, 0.126803 hours remaining, 28000 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 160 382.3676 1159.9552 916.5406 63.9694 -76920.6087 6122.9052 0.0000 0.0000 15796.7957 -52478.0750 328.6129 -55.5192 -49.4842 240990.2116 ENERGY: 161 374.0470 1149.5149 918.3702 65.1003 -76906.5937 6114.9961 0.0000 0.0000 15804.9631 -52479.6021 328.7828 -6.2343 -1.6073 240990.2116 ENERGY: 162 370.0997 1141.3067 920.4356 66.3067 -76903.0063 6108.2242 0.0000 0.0000 15816.0676 -52480.5657 329.0138 32.6535 39.1183 240990.2116 ENERGY: 163 368.8307 1147.4111 922.8554 67.4091 -76906.6736 6104.1867 0.0000 0.0000 15815.6502 -52480.3306 329.0051 60.2277 70.1819 240990.2116 ENERGY: 164 364.7323 1165.6749 925.1245 68.0713 -76910.7830 6101.9411 0.0000 0.0000 15805.5836 -52479.6553 328.7957 77.9555 90.5651 240990.2116 ENERGY: 165 358.0177 1182.6299 926.5002 67.9665 -76907.8974 6098.9175 0.0000 0.0000 15794.3735 -52479.4922 328.5625 84.5160 98.3797 240990.2116 ENERGY: 166 355.9636 1186.8154 926.5640 67.0366 -76894.1122 6093.6780 0.0000 0.0000 15784.2534 -52479.8013 328.3519 78.4791 92.7427 240990.2116 ENERGY: 167 363.4020 1179.2820 925.2652 65.4622 -76871.5812 6086.8848 0.0000 0.0000 15771.5736 -52479.7114 328.0882 62.0211 76.3393 240990.2116 ENERGY: 168 375.2131 1171.1374 922.6968 63.4666 -76847.5539 6079.1651 0.0000 0.0000 15756.8013 -52479.0736 327.7809 39.0850 52.7347 240990.2116 ENERGY: 169 381.5812 1171.8293 919.2173 61.4259 -76830.6298 6071.1133 0.0000 0.0000 15746.9685 -52478.4943 327.5763 12.0760 23.4990 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 379.1516 1179.4046 915.6924 60.1188 -76826.4462 6063.9860 0.0000 0.0000 15749.9347 -52478.1580 327.6380 -20.2789 -12.7266 240990.2116 ENERGY: 171 373.3626 1182.1860 913.1687 60.4385 -76835.8765 6057.9954 0.0000 0.0000 15770.5179 -52478.2074 328.0662 -63.5925 -59.8858 240990.2116 ENERGY: 172 370.1281 1170.9936 912.2312 62.6459 -76855.3006 6051.8830 0.0000 0.0000 15808.7024 -52478.7165 328.8605 -119.7801 -118.0599 240990.2116 ENERGY: 173 369.2006 1149.3894 912.7473 66.0093 -76879.1618 6045.2344 0.0000 0.0000 15856.6936 -52479.8871 329.8589 -181.9940 -178.5756 240990.2116 ENERGY: 174 367.4402 1132.3121 914.0312 69.1655 -76902.1029 6039.6921 0.0000 0.0000 15898.5075 -52480.9542 330.7287 -234.6575 -226.6337 240990.2116 ENERGY: 175 365.3736 1132.3479 915.2552 70.7597 -76920.9233 6036.1222 0.0000 0.0000 15920.2400 -52480.8247 331.1808 -265.2195 -252.7494 240990.2116 ENERGY: 176 366.4962 1144.5557 915.8548 70.0119 -76935.1825 6033.8501 0.0000 0.0000 15925.0371 -52479.3766 331.2806 -269.0430 -255.2602 240990.2116 ENERGY: 177 370.7601 1149.1161 915.7602 67.1823 -76946.5331 6032.2459 0.0000 0.0000 15933.3392 -52478.1293 331.4533 -246.5503 -235.0880 240990.2116 ENERGY: 178 373.0416 1134.8176 915.4387 63.6696 -76957.4068 6030.5565 0.0000 0.0000 15961.0666 -52478.8163 332.0301 -204.0362 -195.3044 240990.2116 ENERGY: 179 369.7473 1116.3367 915.4235 61.3442 -76970.0451 6027.7937 0.0000 0.0000 15998.6262 -52480.7734 332.8114 -151.3071 -143.4832 240990.2116 TIMING: 180 CPU: 263.639, 1.349/step Wall: 263.639, 1.349/step, 0.119911 hours remaining, 28000 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 180 363.9163 1119.8279 915.6636 61.4044 -76986.1829 6023.5507 0.0000 0.0000 16020.2023 -52481.6177 333.2603 -99.4876 -90.8878 240990.2116 ENERGY: 181 361.0527 1152.1590 915.5980 63.6879 -77006.3424 6018.8919 0.0000 0.0000 16014.5939 -52480.3589 333.1436 -55.4464 -46.5793 240990.2116 ENERGY: 182 361.6685 1192.4471 914.6902 66.9462 -77028.9975 6016.0857 0.0000 0.0000 15998.5957 -52478.5641 332.8108 -19.4166 -11.6590 240990.2116 ENERGY: 183 361.3456 1215.0505 912.9855 69.7029 -77050.5543 6016.8681 0.0000 0.0000 15996.1668 -52478.4350 332.7603 11.6758 18.4455 240990.2116 ENERGY: 184 357.9244 1213.8909 911.5370 71.0390 -77066.3242 6021.9823 0.0000 0.0000 16009.9752 -52479.9753 333.0475 41.0424 48.7434 240990.2116 ENERGY: 185 354.9525 1202.1098 911.9249 70.8395 -77073.1023 6031.7307 0.0000 0.0000 16020.3429 -52481.2020 333.2632 70.4285 81.2751 240990.2116 ENERGY: 186 356.0981 1193.5241 914.9729 69.5392 -77071.4983 6045.6826 0.0000 0.0000 16010.9864 -52480.6950 333.0686 101.0198 114.9873 240990.2116 ENERGY: 187 358.9044 1188.7027 920.1218 67.8152 -77066.0063 6062.4351 0.0000 0.0000 15988.8719 -52479.1553 332.6085 133.2190 147.9297 240990.2116 ENERGY: 188 358.0004 1179.9503 925.8149 66.3854 -77062.6078 6079.1592 0.0000 0.0000 15974.7120 -52478.5856 332.3140 162.5769 175.6006 240990.2116 ENERGY: 189 353.8468 1167.2169 930.0915 65.7369 -77065.0262 6092.1852 0.0000 0.0000 15976.2008 -52479.7481 332.3449 178.6859 189.2214 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6211 1161.7451 931.1087 65.8599 -77072.2899 6099.8282 0.0000 0.0000 15979.3184 -52480.8085 332.4098 172.4688 181.7873 240990.2116 ENERGY: 191 361.4166 1169.2998 927.7945 66.3022 -77079.1860 6102.7424 0.0000 0.0000 15971.5872 -52480.0434 332.2490 144.6579 153.5456 240990.2116 ENERGY: 192 371.1870 1177.4994 920.6042 66.5640 -77079.7494 6102.2732 0.0000 0.0000 15962.9836 -52478.6380 332.0700 103.5131 111.6047 240990.2116 ENERGY: 193 373.5377 1169.7109 911.7118 66.5020 -77071.6924 6100.2203 0.0000 0.0000 15971.1019 -52478.9078 332.2389 58.1525 65.5253 240990.2116 ENERGY: 194 368.2435 1148.3409 904.1584 66.3840 -77058.2753 6098.5954 0.0000 0.0000 15991.7107 -52480.8423 332.6676 13.2991 21.6094 240990.2116 ENERGY: 195 365.0143 1134.9832 900.3684 66.5103 -77047.0016 6099.2594 0.0000 0.0000 15998.9689 -52481.8971 332.8186 -28.5095 -17.7568 240990.2116 ENERGY: 196 370.4651 1144.2017 901.0124 66.8101 -77046.0372 6103.8121 0.0000 0.0000 15979.4961 -52480.2397 332.4135 -60.6766 -48.0753 240990.2116 ENERGY: 197 379.4611 1163.4586 904.9256 66.8513 -77060.5351 6112.8127 0.0000 0.0000 15955.4030 -52477.6227 331.9123 -73.5656 -61.5388 240990.2116 ENERGY: 198 383.6360 1166.1435 909.8727 66.1996 -77089.9939 6124.9985 0.0000 0.0000 15961.9770 -52477.1666 332.0490 -63.1120 -53.8657 240990.2116 ENERGY: 199 384.4052 1142.3636 913.5903 64.8131 -77128.7227 6137.6923 0.0000 0.0000 16006.4343 -52479.4239 332.9739 -38.1225 -31.6583 240990.2116 TIMING: 200 CPU: 290.557, 1.34591/step Wall: 290.557, 1.34591/step, 0.112159 hours remaining, 28000 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 390.1994 1111.1034 914.6531 63.2266 -77168.6930 6148.2501 0.0000 0.0000 16059.3793 -52481.8811 334.0752 -14.6188 -8.9029 240990.2116 ENERGY: 201 400.9379 1101.3190 912.9930 62.3038 -77202.4011 6155.2758 0.0000 0.0000 16087.3652 -52482.2064 334.6574 -2.2799 5.0523 240990.2116 ENERGY: 202 403.2704 1123.9635 909.8650 62.6885 -77224.3333 6158.4294 0.0000 0.0000 16085.3350 -52480.7815 334.6152 1.8120 11.7906 240990.2116 ENERGY: 203 386.6005 1163.6892 907.1397 64.4392 -77231.8242 6157.5584 0.0000 0.0000 16072.7050 -52479.6922 334.3525 5.7520 16.9872 240990.2116 ENERGY: 204 359.5319 1195.7301 906.3958 67.0146 -77225.6790 6152.3706 0.0000 0.0000 16064.5836 -52480.0523 334.1835 9.8521 20.7890 240990.2116 ENERGY: 205 343.0068 1207.9904 908.2063 69.4960 -77209.6525 6143.1633 0.0000 0.0000 16057.0322 -52480.7575 334.0264 9.6310 19.9209 240990.2116 ENERGY: 206 347.1010 1206.0257 911.7575 71.0240 -77189.2976 6132.0188 0.0000 0.0000 16041.0022 -52480.3684 333.6930 7.1335 17.5738 240990.2116 ENERGY: 207 360.6415 1200.5076 915.2526 71.2841 -77169.7041 6121.6723 0.0000 0.0000 16021.1034 -52479.2426 333.2790 14.4872 25.3853 240990.2116 ENERGY: 208 366.0275 1196.7452 916.9457 70.6641 -77153.6947 6113.2576 0.0000 0.0000 16011.0587 -52478.9960 333.0701 41.3488 52.5947 240990.2116 ENERGY: 209 359.3572 1195.8671 916.0522 69.9178 -77141.2810 6106.2817 0.0000 0.0000 16013.9621 -52479.8429 333.1305 84.8252 96.2650 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2652 1197.7753 913.1181 69.6665 -77130.6311 6099.5669 0.0000 0.0000 16018.7918 -52480.4474 333.2309 130.6941 142.6813 240990.2116 ENERGY: 211 350.9444 1199.8597 909.5630 70.1597 -77119.6500 6091.7357 0.0000 0.0000 16017.3903 -52479.9972 333.2018 164.8613 177.4229 240990.2116 ENERGY: 212 356.3216 1197.6609 906.6454 71.2354 -77107.7469 6081.5642 0.0000 0.0000 16014.9746 -52479.3447 333.1515 179.5290 191.8410 240990.2116 ENERGY: 213 361.0870 1190.6843 904.7108 72.2668 -77096.8386 6069.0281 0.0000 0.0000 16019.5990 -52479.4627 333.2477 170.5184 181.6519 240990.2116 ENERGY: 214 364.5250 1185.5847 903.2876 72.3369 -77090.9512 6055.6277 0.0000 0.0000 16029.7467 -52479.8426 333.4588 133.9827 143.7822 240990.2116 ENERGY: 215 368.9881 1189.6606 901.7415 70.8687 -77094.6771 6043.4656 0.0000 0.0000 16040.5832 -52479.3693 333.6842 69.9713 78.2343 240990.2116 ENERGY: 216 371.7173 1200.0169 899.8305 68.1829 -77110.8774 6034.2640 0.0000 0.0000 16058.6048 -52478.2611 334.0591 -13.7260 -6.9774 240990.2116 ENERGY: 217 367.0694 1203.2240 897.7703 65.3883 -77138.3077 6028.5338 0.0000 0.0000 16098.0225 -52478.2994 334.8791 -102.7470 -97.3082 240990.2116 ENERGY: 218 357.3551 1189.9262 896.0390 63.7733 -77170.5248 6025.9365 0.0000 0.0000 16157.1806 -52480.3141 336.1098 -184.4015 -179.2237 240990.2116 ENERGY: 219 354.1568 1166.8921 895.1773 64.1847 -77197.4060 6026.1573 0.0000 0.0000 16208.1959 -52482.6419 337.1710 -251.1305 -244.0543 240990.2116 TIMING: 220 CPU: 317.522, 1.34828/step Wall: 317.522, 1.34828/step, 0.104866 hours remaining, 28000 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.3953 1151.4292 895.5493 66.6401 -77209.6747 6029.5958 0.0000 0.0000 16219.0699 -52482.9951 337.3972 -295.6582 -284.8376 240990.2116 ENERGY: 221 379.5946 1153.9481 897.0362 70.2285 -77203.4279 6036.6432 0.0000 0.0000 16184.9640 -52481.0133 336.6877 -308.7823 -294.0674 240990.2116 ENERGY: 222 385.5477 1166.9604 899.0060 73.4807 -77182.4062 6046.0851 0.0000 0.0000 16132.5418 -52478.7846 335.5972 -286.4396 -270.0598 240990.2116 ENERGY: 223 380.9796 1173.7605 900.7112 75.2181 -77156.9789 6055.5737 0.0000 0.0000 16092.5967 -52478.1391 334.7663 -238.4650 -223.4842 240990.2116 ENERGY: 224 378.9529 1167.4385 901.6559 75.2256 -77140.5004 6063.0161 0.0000 0.0000 16075.6817 -52478.5297 334.4144 -186.1938 -174.6851 240990.2116 ENERGY: 225 388.2172 1155.8900 901.7248 74.1256 -77143.8417 6067.3732 0.0000 0.0000 16078.0446 -52478.4663 334.4635 -149.6530 -141.2162 240990.2116 ENERGY: 226 400.8994 1148.0953 901.2499 72.7000 -77170.3773 6069.5085 0.0000 0.0000 16099.7607 -52478.1633 334.9153 -133.9055 -127.8626 240990.2116 ENERGY: 227 404.3097 1143.6537 900.9616 71.4463 -77214.0404 6071.3658 0.0000 0.0000 16143.3729 -52478.9303 335.8225 -134.6029 -129.7825 240990.2116 ENERGY: 228 399.7167 1138.2488 901.5628 70.6156 -77262.6283 6073.7889 0.0000 0.0000 16197.9342 -52480.7612 336.9575 -148.9180 -144.0076 240990.2116 ENERGY: 229 400.4994 1132.2495 903.1846 70.3373 -77303.9283 6076.4549 0.0000 0.0000 16239.3087 -52481.8939 337.8182 -177.5101 -170.6778 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6470 1128.8476 905.3566 70.6022 -77330.7854 6080.0384 0.0000 0.0000 16253.2473 -52481.0464 338.1082 -212.9995 -203.3455 240990.2116 ENERGY: 231 420.1830 1127.0999 907.4896 71.2414 -77343.0286 6086.3406 0.0000 0.0000 16251.2175 -52479.4566 338.0660 -238.9610 -226.9888 240990.2116 ENERGY: 232 411.8111 1123.6962 909.3792 72.0700 -77346.3602 6096.4120 0.0000 0.0000 16253.5263 -52479.4655 338.1140 -242.9853 -229.9168 240990.2116 ENERGY: 233 391.6496 1121.0655 911.3483 73.0075 -77349.0775 6110.4472 0.0000 0.0000 16260.7121 -52480.8473 338.2635 -226.1553 -213.2432 240990.2116 ENERGY: 234 379.5501 1125.7097 913.8355 73.8396 -77358.2892 6128.2420 0.0000 0.0000 16255.8141 -52481.2981 338.1616 -199.1118 -187.1770 240990.2116 ENERGY: 235 385.2703 1138.2151 916.7665 73.9778 -77377.2046 6149.5326 0.0000 0.0000 16233.4975 -52479.9447 337.6973 -168.3780 -158.2224 240990.2116 ENERGY: 236 396.9229 1151.0244 919.4489 72.8398 -77404.3632 6173.7672 0.0000 0.0000 16211.8669 -52478.4932 337.2474 -131.2838 -123.0398 240990.2116 ENERGY: 237 397.7074 1156.5487 921.0547 70.4811 -77434.9696 6199.9781 0.0000 0.0000 16210.4160 -52478.7837 337.2172 -83.1615 -75.7750 240990.2116 ENERGY: 238 387.5033 1152.7603 921.1035 67.6409 -77462.8516 6227.3229 0.0000 0.0000 16226.2278 -52480.2929 337.5461 -24.3502 -16.6259 240990.2116 ENERGY: 239 380.8453 1141.6793 919.6305 65.2358 -77482.3568 6254.7822 0.0000 0.0000 16238.7578 -52481.4258 337.8068 39.0419 48.1128 240990.2116 TIMING: 240 CPU: 344.55, 1.35136/step Wall: 344.55, 1.35136/step, 0.0975985 hours remaining, 28000 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 386.1125 1129.3831 917.1593 63.9310 -77489.6683 6280.6063 0.0000 0.0000 16230.9342 -52481.5417 337.6440 101.3137 112.9278 240990.2116 ENERGY: 241 395.5110 1125.3829 914.6445 63.9906 -77484.1391 6303.1588 0.0000 0.0000 16200.5842 -52480.8671 337.0127 162.6778 177.1487 240990.2116 ENERGY: 242 398.1038 1133.6874 913.1333 65.2525 -77469.4828 6321.3250 0.0000 0.0000 16158.1640 -52479.8168 336.1302 224.1610 239.8430 240990.2116 ENERGY: 243 394.8724 1147.3590 913.0198 67.1762 -77454.1976 6334.3021 0.0000 0.0000 16118.4459 -52479.0222 335.3040 279.2034 293.6085 240990.2116 ENERGY: 244 394.1429 1158.4288 913.7222 69.0091 -77449.3007 6342.8166 0.0000 0.0000 16092.4741 -52478.7069 334.7637 318.5187 330.3743 240990.2116 ENERGY: 245 396.6700 1168.3964 914.2765 70.1192 -77464.0464 6350.2851 0.0000 0.0000 16085.8591 -52478.4401 334.6261 341.8041 351.1408 240990.2116 ENERGY: 246 394.5068 1181.4216 914.0566 70.3411 -77501.7585 6360.2760 0.0000 0.0000 16102.8454 -52478.3110 334.9795 355.8207 362.8449 240990.2116 ENERGY: 247 385.1876 1192.3191 912.9013 70.0078 -77557.7898 6373.5114 0.0000 0.0000 16144.8964 -52478.9662 335.8542 364.3551 368.7189 240990.2116 ENERGY: 248 378.3244 1190.9190 910.8903 69.5840 -77620.9600 6387.9254 0.0000 0.0000 16202.9382 -52480.3787 337.0616 363.6674 365.7210 240990.2116 ENERGY: 249 382.7691 1175.0592 908.4598 69.2481 -77676.5230 6401.0524 0.0000 0.0000 16258.3259 -52481.6085 338.2138 350.9631 353.5530 240990.2116 Info: Benchmark time: 4 CPUs 1.35023 s/step 7.81381 days/ns 28096 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4110 1153.2613 906.6114 68.8096 -77710.1058 6412.6060 0.0000 0.0000 16294.1142 -52482.2922 338.9583 335.7798 342.3202 240990.2116 ENERGY: 251 392.8485 1137.8406 906.4061 67.9781 -77712.2380 6423.9645 0.0000 0.0000 16300.4197 -52482.7804 339.0895 332.8336 345.7717 240990.2116 ENERGY: 252 381.7634 1137.2158 908.1265 66.7329 -77682.7521 6435.2675 0.0000 0.0000 16270.8347 -52482.8113 338.4740 346.4372 365.0070 240990.2116 ENERGY: 253 373.9153 1149.0625 910.9733 65.4546 -77631.8275 6444.0939 0.0000 0.0000 16207.0634 -52481.2645 337.1474 363.9805 384.1642 240990.2116 ENERGY: 254 381.3270 1159.0160 913.4832 64.6364 -77576.4668 6447.4008 0.0000 0.0000 16132.2744 -52478.3292 335.5916 367.4975 384.5473 240990.2116 ENERGY: 255 395.2175 1152.9538 914.3673 64.4827 -77533.9419 6444.2079 0.0000 0.0000 16086.2376 -52476.4751 334.6340 348.4966 360.3971 240990.2116 ENERGY: 256 396.1357 1134.0109 913.2329 64.8223 -77515.1218 6435.9787 0.0000 0.0000 16093.3112 -52477.6302 334.7811 311.8154 319.7557 240990.2116 ENERGY: 257 380.2865 1122.0089 910.6394 65.2955 -77521.5007 6425.4537 0.0000 0.0000 16137.2390 -52480.5779 335.6949 265.6669 272.5696 240990.2116 ENERGY: 258 366.4581 1131.4663 907.6917 65.5326 -77546.0170 6414.7711 0.0000 0.0000 16178.0422 -52482.0550 336.5437 216.6546 223.8205 240990.2116 ENERGY: 259 373.3057 1153.9574 905.5707 65.2838 -77577.0690 6403.6038 0.0000 0.0000 16194.5289 -52480.8186 336.8867 170.0211 177.1241 240990.2116 TIMING: 260 CPU: 371.579, 1.35146/step Wall: 371.579, 1.35146/step, 0.0900975 hours remaining, 28096 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 396.4479 1166.8424 905.0168 64.5094 -77602.9533 6389.3342 0.0000 0.0000 16201.9122 -52478.8903 337.0403 134.6552 141.3298 240990.2116 ENERGY: 261 414.5975 1157.2632 905.9266 63.4158 -77615.4721 6369.8611 0.0000 0.0000 16225.4874 -52478.9204 337.5307 121.3068 128.6660 240990.2116 ENERGY: 262 415.3020 1134.4702 907.4529 62.5156 -77612.1376 6346.5556 0.0000 0.0000 16264.8198 -52481.0214 338.3489 135.4832 145.2017 240990.2116 ENERGY: 263 406.5985 1120.2333 908.6777 62.4580 -77595.8996 6323.0541 0.0000 0.0000 16292.1651 -52482.7129 338.9178 170.8639 183.6032 240990.2116 ENERGY: 264 402.1991 1129.0330 909.1080 63.5023 -77573.1199 6302.1985 0.0000 0.0000 16285.1519 -52481.9271 338.7719 212.8483 227.2669 240990.2116 ENERGY: 265 403.0077 1155.3203 908.6434 65.2769 -77550.8766 6284.9477 0.0000 0.0000 16254.1593 -52479.5214 338.1272 248.3801 261.7063 240990.2116 ENERGY: 266 399.3772 1179.5995 907.5310 67.1687 -77534.6075 6271.1104 0.0000 0.0000 16231.6684 -52478.1523 337.6593 269.9408 280.4923 240990.2116 ENERGY: 267 387.6931 1188.0710 906.2442 68.7366 -77526.9571 6260.6245 0.0000 0.0000 16236.5946 -52478.9932 337.7618 274.2868 282.5134 240990.2116 ENERGY: 268 375.8830 1183.2633 905.0476 69.7300 -77527.0020 6254.0470 0.0000 0.0000 16258.5210 -52480.5100 338.2179 262.3294 270.1132 240990.2116 ENERGY: 269 370.9531 1175.4288 903.6999 69.9814 -77530.4587 6252.1864 0.0000 0.0000 16277.2654 -52480.9437 338.6078 242.3363 250.8847 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 369.0756 1170.0407 901.7118 69.3844 -77531.1494 6255.0032 0.0000 0.0000 16285.1825 -52480.7513 338.7725 226.4622 235.9568 240990.2116 ENERGY: 271 363.9617 1166.8548 898.8997 68.0018 -77523.1741 6260.6562 0.0000 0.0000 16283.8160 -52480.9840 338.7441 221.8224 232.7186 240990.2116 ENERGY: 272 359.6829 1164.1794 895.6772 66.2546 -77504.0972 6265.8565 0.0000 0.0000 16271.2003 -52481.2462 338.4817 226.0779 237.8315 240990.2116 ENERGY: 273 366.2862 1159.0053 892.9004 64.9464 -77476.7596 6267.6785 0.0000 0.0000 16245.3118 -52480.6309 337.9431 229.3181 240.9206 240990.2116 ENERGY: 274 383.4272 1148.8246 891.5677 64.9582 -77448.2362 6265.5875 0.0000 0.0000 16214.3277 -52479.5433 337.2986 223.9709 234.7137 240990.2116 ENERGY: 275 396.7227 1137.1877 892.3794 66.7216 -77426.2492 6261.3692 0.0000 0.0000 16192.8304 -52479.0381 336.8514 210.5267 220.6233 240990.2116 ENERGY: 276 394.1909 1131.8277 895.2611 69.8575 -77415.8324 6257.5599 0.0000 0.0000 16187.5891 -52479.5462 336.7423 193.6036 203.5555 240990.2116 ENERGY: 277 381.4537 1135.2236 899.4101 73.3755 -77417.2076 6256.3676 0.0000 0.0000 16190.8389 -52480.5383 336.8099 176.3318 185.8110 240990.2116 ENERGY: 278 374.6616 1142.6244 903.8427 76.2364 -77425.6702 6259.2169 0.0000 0.0000 16188.0857 -52481.0026 336.7527 159.8322 169.0295 240990.2116 ENERGY: 279 380.0444 1147.8064 907.9328 77.7145 -77433.3008 6266.1278 0.0000 0.0000 16173.2692 -52480.4057 336.4444 150.5929 160.1192 240990.2116 TIMING: 280 CPU: 398.594, 1.35077/step Wall: 398.594, 1.35077/step, 0.0825472 hours remaining, 28096 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 387.9114 1145.7653 911.5389 77.4893 -77432.7177 6275.8169 0.0000 0.0000 16154.5577 -52479.6382 336.0552 160.1974 170.5670 240990.2116 ENERGY: 281 388.4104 1134.9885 914.6342 75.6574 -77421.3289 6286.2735 0.0000 0.0000 16141.5497 -52479.8153 335.7846 195.0087 206.1775 240990.2116 ENERGY: 282 385.0289 1121.7041 916.9380 72.6251 -77403.2468 6295.1737 0.0000 0.0000 16131.2858 -52480.4912 335.5711 247.5968 258.7407 240990.2116 ENERGY: 283 386.8813 1116.7328 918.0709 68.9366 -77386.7492 6300.7187 0.0000 0.0000 16115.2032 -52480.2057 335.2365 301.0813 311.3084 240990.2116 ENERGY: 284 393.0103 1124.0160 918.0015 65.1957 -77379.5741 6302.8239 0.0000 0.0000 16097.7170 -52478.8098 334.8728 342.1470 350.7839 240990.2116 ENERGY: 285 392.5203 1136.3823 917.1763 62.0440 -77385.3884 6302.6196 0.0000 0.0000 16096.4774 -52478.1686 334.8470 365.3715 372.4105 240990.2116 ENERGY: 286 380.6804 1146.6089 916.0707 60.0736 -77402.7096 6301.2023 0.0000 0.0000 16118.5544 -52479.5192 335.3062 367.7882 374.4898 240990.2116 ENERGY: 287 368.0539 1156.6610 914.8485 59.6079 -77425.3953 6298.8103 0.0000 0.0000 16146.1335 -52481.2804 335.8800 347.0355 354.5811 240990.2116 ENERGY: 288 368.6677 1170.4701 913.5003 60.4953 -77444.8290 6294.6339 0.0000 0.0000 16155.6815 -52481.3802 336.0786 303.7623 312.8211 240990.2116 ENERGY: 289 382.3164 1183.7220 912.0399 62.1620 -77452.7344 6287.4427 0.0000 0.0000 16144.9319 -52480.1196 335.8550 248.0648 258.1664 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 395.0332 1188.8264 910.5303 63.8864 -77444.8908 6277.1990 0.0000 0.0000 16129.9706 -52479.4449 335.5437 196.0719 207.0914 240990.2116 ENERGY: 291 396.9170 1186.0742 909.0722 65.1384 -77423.7044 6265.6895 0.0000 0.0000 16120.9076 -52479.9054 335.3552 161.2049 173.4788 240990.2116 ENERGY: 292 393.1181 1182.1654 907.8071 65.8465 -77397.5466 6254.5808 0.0000 0.0000 16113.8590 -52480.1697 335.2086 145.4093 158.4202 240990.2116 ENERGY: 293 394.7187 1179.9792 906.8085 66.3589 -77377.5436 6243.8749 0.0000 0.0000 16106.3140 -52479.4894 335.0516 138.7068 150.7213 240990.2116 ENERGY: 294 404.1622 1177.0389 905.8916 67.0973 -77373.0893 6232.8673 0.0000 0.0000 16107.2795 -52478.7525 335.0717 127.8388 137.4855 240990.2116 ENERGY: 295 414.6626 1173.0495 904.6332 68.2714 -77387.8261 6221.5324 0.0000 0.0000 16126.6840 -52478.9929 335.4754 103.4539 110.9151 240990.2116 ENERGY: 296 420.6494 1171.2204 902.8679 69.8492 -77417.3238 6210.4165 0.0000 0.0000 16162.3455 -52479.9748 336.2172 62.5789 68.9522 240990.2116 ENERGY: 297 422.3490 1173.5583 901.1292 71.6420 -77450.9462 6200.2499 0.0000 0.0000 16200.9787 -52481.0392 337.0209 7.9686 14.7903 240990.2116 ENERGY: 298 420.2929 1181.0182 900.3205 73.3814 -77476.3369 6192.4031 0.0000 0.0000 16227.1770 -52481.7438 337.5659 -49.9069 -41.1709 240990.2116 ENERGY: 299 412.0021 1194.7191 900.8957 74.7651 -77484.0111 6188.6912 0.0000 0.0000 16231.1116 -52481.8263 337.6477 -94.7001 -83.3424 240990.2116 TIMING: 300 CPU: 425.662, 1.3534/step Wall: 425.662, 1.3534/step, 0.0751889 hours remaining, 28096 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 397.8742 1211.5131 902.3745 75.4487 -77470.7896 6190.3699 0.0000 0.0000 16211.8212 -52481.3880 337.2464 -112.6407 -98.8548 240990.2116 ENERGY: 301 385.9371 1222.5810 903.7041 75.1064 -77440.6788 6197.7329 0.0000 0.0000 16174.8109 -52480.8063 336.4765 -98.7322 -84.0309 240990.2116 ENERGY: 302 384.8838 1221.1244 904.1719 73.6719 -77402.4184 6210.0343 0.0000 0.0000 16128.5625 -52479.9696 335.5144 -57.7132 -43.6448 240990.2116 ENERGY: 303 392.8254 1208.0220 903.9424 71.5388 -77366.0566 6224.9318 0.0000 0.0000 16085.9496 -52478.8466 334.6280 0.4761 12.7975 240990.2116 ENERGY: 304 397.9137 1189.8133 903.7882 69.4222 -77340.7660 6239.1498 0.0000 0.0000 16062.2699 -52478.4088 334.1354 63.3497 73.5493 240990.2116 ENERGY: 305 392.4017 1175.5527 904.3287 67.9628 -77333.1383 6250.5328 0.0000 0.0000 16063.2262 -52479.1334 334.1553 117.4021 126.0244 240990.2116 ENERGY: 306 382.4561 1172.5758 905.4593 67.4177 -77345.7149 6258.2755 0.0000 0.0000 16079.5763 -52479.9543 334.4954 149.4101 157.2564 240990.2116 ENERGY: 307 379.8050 1179.2847 906.5651 67.5959 -77375.6707 6261.6498 0.0000 0.0000 16101.0152 -52479.7550 334.9414 151.3732 158.7268 240990.2116 ENERGY: 308 385.8470 1183.9280 907.0984 67.9470 -77414.6197 6260.6715 0.0000 0.0000 16129.8981 -52479.2298 335.5422 127.4054 134.2882 240990.2116 ENERGY: 309 390.2447 1176.0885 906.8663 67.7964 -77450.7544 6257.1209 0.0000 0.0000 16172.9158 -52479.7218 336.4371 93.1454 100.3991 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 385.9820 1158.5944 906.0051 66.7924 -77474.1354 6252.7106 0.0000 0.0000 16222.6367 -52481.4143 337.4714 63.8743 72.6760 240990.2116 ENERGY: 311 379.3459 1144.5135 904.8181 65.3078 -77480.6420 6248.2033 0.0000 0.0000 16255.6206 -52482.8329 338.1576 46.4212 56.9039 240990.2116 ENERGY: 312 381.0309 1143.7377 903.7905 64.2840 -77472.2571 6244.7502 0.0000 0.0000 16252.1500 -52482.5137 338.0854 40.4122 52.4774 240990.2116 ENERGY: 313 391.7137 1153.2497 903.4300 64.4828 -77454.4598 6243.9495 0.0000 0.0000 16217.0746 -52480.5596 337.3557 47.0029 59.5029 240990.2116 ENERGY: 314 402.2468 1159.2437 903.8403 65.8978 -77434.2286 6246.4495 0.0000 0.0000 16177.8361 -52478.7145 336.5394 66.4110 78.1786 240990.2116 ENERGY: 315 406.5374 1149.5395 904.5713 67.9891 -77418.7018 6251.5523 0.0000 0.0000 16159.9295 -52478.5826 336.1669 92.9092 103.3275 240990.2116 ENERGY: 316 407.8082 1126.9815 904.8809 70.4003 -77413.3937 6257.8944 0.0000 0.0000 16165.5430 -52479.8853 336.2837 114.5812 124.1027 240990.2116 ENERGY: 317 410.4858 1109.6333 904.2562 73.2832 -77420.7581 6264.7533 0.0000 0.0000 16177.4920 -52480.8543 336.5323 121.7918 131.6117 240990.2116 ENERGY: 318 411.4400 1112.6317 902.7644 76.9660 -77439.4499 6272.7074 0.0000 0.0000 16182.4096 -52480.5307 336.6346 115.8754 126.3616 240990.2116 ENERGY: 319 404.8004 1131.7655 900.7740 81.4015 -77464.7933 6282.6854 0.0000 0.0000 16183.4728 -52479.8938 336.6567 105.5976 115.7802 240990.2116 TIMING: 320 CPU: 452.828, 1.35827/step Wall: 452.828, 1.35827/step, 0.0679133 hours remaining, 28096 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 393.8772 1149.7633 898.7182 85.8439 -77490.7434 6294.2716 0.0000 0.0000 16188.0871 -52480.1821 336.7527 96.1399 104.7851 240990.2116 ENERGY: 321 391.3100 1155.4004 897.2981 89.0033 -77511.6938 6305.1557 0.0000 0.0000 16192.5547 -52480.9715 336.8456 85.4641 92.5417 240990.2116 ENERGY: 322 403.8274 1151.3147 897.3524 89.6976 -77523.6801 6313.3753 0.0000 0.0000 16187.0858 -52481.0269 336.7319 72.7203 79.4201 240990.2116 ENERGY: 323 421.5143 1145.9628 899.2369 87.4802 -77524.9313 6319.1805 0.0000 0.0000 16171.1946 -52480.3620 336.4013 64.3549 72.2732 240990.2116 ENERGY: 324 428.1504 1144.7239 902.3204 82.6727 -77516.0426 6324.0531 0.0000 0.0000 16154.1175 -52480.0046 336.0460 68.6212 78.4407 240990.2116 ENERGY: 325 419.9338 1148.2690 905.1485 76.1100 -77499.7915 6328.1730 0.0000 0.0000 16142.0295 -52480.1277 335.7946 83.5217 94.7315 240990.2116 ENERGY: 326 407.3428 1153.1324 906.3159 69.0968 -77480.4492 6329.8114 0.0000 0.0000 16134.7204 -52480.0296 335.6425 95.5269 107.3083 240990.2116 ENERGY: 327 399.5359 1152.8533 905.4837 63.2341 -77462.4027 6327.7541 0.0000 0.0000 16133.8881 -52479.6535 335.6252 92.8070 104.4825 240990.2116 ENERGY: 328 395.0291 1143.6092 903.5485 59.7708 -77448.5952 6323.0199 0.0000 0.0000 16143.7170 -52479.9008 335.8297 73.9966 85.4514 240990.2116 ENERGY: 329 390.2137 1130.2516 901.6467 59.0202 -77439.5337 6317.5617 0.0000 0.0000 16159.7780 -52481.0618 336.1638 43.7753 55.2293 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 389.6878 1123.2216 900.2054 60.4047 -77433.7271 6312.3826 0.0000 0.0000 16165.7489 -52482.0761 336.2880 5.5332 17.0294 240990.2116 ENERGY: 331 400.8176 1128.3490 898.9822 62.8966 -77428.7309 6307.7797 0.0000 0.0000 16148.2941 -52481.6117 335.9249 -36.7899 -25.9686 240990.2116 ENERGY: 332 419.7807 1141.9797 897.4784 65.3529 -77421.9359 6303.2281 0.0000 0.0000 16114.2111 -52479.9051 335.2159 -75.8852 -66.4789 240990.2116 ENERGY: 333 431.1241 1155.5321 895.1462 66.6890 -77411.2798 6297.2192 0.0000 0.0000 16086.8436 -52478.7256 334.6466 -102.4946 -94.1805 240990.2116 ENERGY: 334 425.5011 1162.3708 891.5612 66.2147 -77396.3513 6289.1016 0.0000 0.0000 16082.3415 -52479.2604 334.5529 -109.1476 -101.2605 240990.2116 ENERGY: 335 412.6737 1161.8089 886.6903 64.1534 -77379.2472 6280.0867 0.0000 0.0000 16093.1752 -52480.6591 334.7783 -96.5491 -88.1169 240990.2116 ENERGY: 336 410.0657 1158.4514 880.9669 61.7635 -77363.4395 6271.1124 0.0000 0.0000 16100.0380 -52481.0417 334.9211 -72.1989 -62.4896 240990.2116 ENERGY: 337 420.9155 1156.7457 875.1823 60.6756 -77351.9014 6261.2805 0.0000 0.0000 16097.0495 -52480.0524 334.8589 -43.1145 -32.0591 240990.2116 ENERGY: 338 431.5224 1156.6764 870.3527 61.9202 -77345.9876 6249.0750 0.0000 0.0000 16097.2884 -52479.1524 334.8639 -11.5102 0.0989 240990.2116 ENERGY: 339 430.4145 1156.5126 867.2823 65.4033 -77345.7295 6233.7410 0.0000 0.0000 16112.6606 -52479.7152 335.1836 19.4897 30.8391 240990.2116 TIMING: 340 CPU: 479.942, 1.3557/step Wall: 479.942, 1.3557/step, 0.0602533 hours remaining, 28096 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 422.3447 1158.8722 866.0864 70.1279 -77349.5440 6214.8004 0.0000 0.0000 16136.2571 -52481.0553 335.6745 41.4542 52.1815 240990.2116 ENERGY: 341 419.1816 1169.5697 866.0859 74.7422 -77353.8440 6191.8074 0.0000 0.0000 16151.0231 -52481.4342 335.9817 45.2095 55.5959 240990.2116 ENERGY: 342 422.5227 1187.8934 866.1420 77.8120 -77353.4629 6165.6393 0.0000 0.0000 16153.2131 -52480.2403 336.0272 31.1375 41.5548 240990.2116 ENERGY: 343 422.5708 1202.0806 865.3282 78.1134 -77344.0243 6137.7635 0.0000 0.0000 16159.1096 -52479.0582 336.1499 7.3496 17.2707 240990.2116 ENERGY: 344 413.8051 1200.4456 863.4448 75.5150 -77324.6400 6108.5972 0.0000 0.0000 16183.1030 -52479.7292 336.6490 -23.5246 -14.7173 240990.2116 ENERGY: 345 404.6955 1185.8994 861.1073 71.5213 -77298.9687 6079.3266 0.0000 0.0000 16214.9088 -52481.5098 337.3107 -67.1500 -59.0042 240990.2116 ENERGY: 346 407.1674 1174.0684 859.3457 68.3182 -77273.6072 6052.6277 0.0000 0.0000 16230.0247 -52482.0549 337.6251 -128.2125 -119.6744 240990.2116 ENERGY: 347 420.2962 1177.6975 858.8934 67.2147 -77254.7317 6029.9030 0.0000 0.0000 16219.8637 -52480.8632 337.4137 -203.9678 -194.1379 240990.2116 ENERGY: 348 431.0941 1195.4357 859.8252 68.0148 -77245.5842 6011.5662 0.0000 0.0000 16200.2557 -52479.3924 337.0058 -282.4813 -271.3980 240990.2116 ENERGY: 349 430.9655 1213.3997 861.7515 69.5354 -77246.3031 5998.7034 0.0000 0.0000 16193.0997 -52478.8480 336.8570 -348.0593 -337.5271 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 424.9722 1217.3676 864.1029 70.5000 -77254.6579 5991.3403 0.0000 0.0000 16206.8412 -52479.5338 337.1428 -394.3279 -385.4353 240990.2116 ENERGY: 351 422.2748 1206.1776 866.3271 70.0816 -77265.5395 5987.6783 0.0000 0.0000 16232.3299 -52480.6702 337.6731 -422.1939 -414.2253 240990.2116 ENERGY: 352 422.6573 1192.1099 867.8924 68.1068 -77271.7009 5986.3037 0.0000 0.0000 16253.2753 -52481.3557 338.1088 -430.7529 -421.5123 240990.2116 ENERGY: 353 418.4998 1186.6760 868.3169 65.2273 -77266.5379 5987.5297 0.0000 0.0000 16258.8975 -52481.3907 338.2257 -414.7567 -403.0401 240990.2116 ENERGY: 354 408.4503 1188.3224 867.6568 62.7694 -77247.4070 5991.7274 0.0000 0.0000 16247.3095 -52481.1712 337.9847 -374.4858 -360.9936 240990.2116 ENERGY: 355 401.7673 1186.2985 866.8081 61.9196 -77217.0574 5998.1578 0.0000 0.0000 16221.4076 -52480.6985 337.4458 -319.6666 -306.3595 240990.2116 ENERGY: 356 405.9988 1173.8034 866.8631 62.8948 -77182.5037 6005.1428 0.0000 0.0000 16188.0200 -52479.7808 336.7513 -263.8394 -252.1126 240990.2116 ENERGY: 357 415.7321 1154.7404 868.2194 64.9307 -77152.4302 6010.2499 0.0000 0.0000 16159.6938 -52478.8637 336.1620 -216.1915 -206.1182 240990.2116 ENERGY: 358 419.3611 1139.1126 870.3279 66.9335 -77134.8450 6011.2534 0.0000 0.0000 16149.2772 -52478.5794 335.9453 -179.4105 -170.6097 240990.2116 ENERGY: 359 414.4812 1132.4540 872.1954 68.0634 -77135.0341 6007.9273 0.0000 0.0000 16160.9080 -52479.0047 336.1873 -154.0017 -145.9810 240990.2116 TIMING: 360 CPU: 507.085, 1.35718/step Wall: 507.085, 1.35718/step, 0.0527791 hours remaining, 28096 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 409.9528 1130.8352 873.2304 67.9624 -77153.0419 6002.3410 0.0000 0.0000 16189.1069 -52479.6133 336.7739 -139.7675 -132.3700 240990.2116 ENERGY: 361 412.2120 1127.2047 873.6624 66.8373 -77182.7044 5997.1447 0.0000 0.0000 16225.5503 -52480.0930 337.5320 -135.4447 -128.1777 240990.2116 ENERGY: 362 415.6142 1120.5168 874.1851 65.3462 -77213.8516 5994.2462 0.0000 0.0000 16263.2759 -52480.6670 338.3168 -136.8955 -128.5003 240990.2116 ENERGY: 363 410.4139 1115.8580 875.3778 64.2010 -77237.0492 5995.3464 0.0000 0.0000 16294.4236 -52481.4286 338.9648 -137.9416 -127.4867 240990.2116 ENERGY: 364 397.1070 1115.7672 877.4367 63.8284 -77247.4497 6002.1338 0.0000 0.0000 16309.2904 -52481.8862 339.2740 -135.2033 -123.0791 240990.2116 ENERGY: 365 387.0990 1116.1844 880.3278 64.2827 -77245.8900 6014.7921 0.0000 0.0000 16301.5045 -52481.6994 339.1121 -131.3777 -118.6675 240990.2116 ENERGY: 366 388.7006 1113.9721 884.0315 65.2841 -77237.5920 6031.6053 0.0000 0.0000 16273.0476 -52480.9507 338.5201 -129.9779 -117.6795 240990.2116 ENERGY: 367 397.1942 1113.7068 888.3506 66.3715 -77230.1010 6049.9737 0.0000 0.0000 16234.6708 -52479.8334 337.7217 -130.2969 -118.5177 240990.2116 ENERGY: 368 401.5103 1121.4824 892.5276 67.1980 -77231.4367 6067.4312 0.0000 0.0000 16202.4121 -52478.8752 337.0507 -127.8647 -117.2642 240990.2116 ENERGY: 369 398.0741 1135.0567 895.3306 67.7087 -77247.6687 6083.1724 0.0000 0.0000 16189.5744 -52478.7517 336.7836 -119.5203 -111.1427 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 394.0454 1146.4957 895.7166 67.9848 -77280.4426 6098.7357 0.0000 0.0000 16198.0455 -52479.4188 336.9599 -104.0491 -98.3485 240990.2116 ENERGY: 371 396.6347 1151.4218 893.5437 68.0602 -77325.7230 6116.3042 0.0000 0.0000 16219.7326 -52480.0258 337.4110 -80.0619 -75.8389 240990.2116 ENERGY: 372 402.8385 1151.0191 889.8686 68.0520 -77375.1151 6136.6761 0.0000 0.0000 16246.2705 -52480.3902 337.9631 -43.9886 -39.2607 240990.2116 ENERGY: 373 402.8357 1149.8087 886.5281 68.2807 -77418.8402 6158.9430 0.0000 0.0000 16271.2981 -52481.1459 338.4837 6.7439 14.2178 240990.2116 ENERGY: 374 392.5425 1152.8124 885.2116 68.9668 -77448.3370 6182.1779 0.0000 0.0000 16284.5097 -52482.1160 338.7585 72.5338 83.9072 240990.2116 ENERGY: 375 379.2803 1161.3580 886.5889 69.8633 -77458.3156 6205.6640 0.0000 0.0000 16273.0951 -52482.4660 338.5211 148.6104 163.6067 240990.2116 ENERGY: 376 373.4322 1171.3182 889.7877 70.3267 -77447.6876 6228.0789 0.0000 0.0000 16233.1259 -52481.6181 337.6896 227.6203 244.4313 240990.2116 ENERGY: 377 376.5527 1176.8957 892.8431 69.7639 -77420.8117 6247.9031 0.0000 0.0000 16176.8194 -52480.0339 336.5183 303.2932 319.5093 240990.2116 ENERGY: 378 380.3699 1176.5538 894.0298 68.0524 -77387.7479 6264.0998 0.0000 0.0000 16125.7423 -52478.8998 335.4558 370.7701 384.7093 240990.2116 ENERGY: 379 377.3636 1174.8128 892.9126 65.6332 -77361.0785 6276.0462 0.0000 0.0000 16095.4391 -52478.8710 334.8254 424.3292 434.9350 240990.2116 TIMING: 380 CPU: 534.23, 1.35724/step Wall: 534.23, 1.35724/step, 0.0452413 hours remaining, 28128 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 369.7973 1178.2472 890.3340 63.2730 -77350.7680 6283.6484 0.0000 0.0000 16085.8080 -52479.6599 334.6250 454.7907 462.4292 240990.2116 ENERGY: 381 366.5669 1189.6379 887.7290 61.6950 -77360.0072 6287.9118 0.0000 0.0000 16086.3067 -52480.1598 334.6354 455.8877 462.0220 240990.2116 ENERGY: 382 372.2446 1204.3914 886.3255 61.2540 -77385.3664 6290.6849 0.0000 0.0000 16090.7085 -52479.7575 334.7270 430.8502 436.9365 240990.2116 ENERGY: 383 381.7481 1212.2758 886.3969 61.7672 -77419.7932 6293.4695 0.0000 0.0000 16104.9539 -52479.1819 335.0233 391.6765 398.7566 240990.2116 ENERGY: 384 386.8627 1205.3804 887.0634 62.6166 -77455.6089 6296.8588 0.0000 0.0000 16137.1302 -52479.6968 335.6927 352.4750 360.9484 240990.2116 ENERGY: 385 386.3866 1186.7046 887.0474 63.1292 -77485.9638 6301.4088 0.0000 0.0000 16179.8261 -52481.4612 336.5808 321.7940 332.0976 240990.2116 ENERGY: 386 387.1624 1169.2740 885.5922 63.0061 -77504.8481 6308.0738 0.0000 0.0000 16208.8517 -52482.8879 337.1846 301.8457 314.5314 240990.2116 ENERGY: 387 394.6756 1163.4767 882.7028 62.4850 -77507.5269 6316.9124 0.0000 0.0000 16204.7039 -52482.5704 337.0984 292.5504 306.8935 240990.2116 ENERGY: 388 405.3328 1166.2022 878.9980 62.0914 -77492.0579 6326.8522 0.0000 0.0000 16171.6171 -52480.9642 336.4101 293.4245 307.9515 240990.2116 ENERGY: 389 410.2481 1165.2594 875.5414 62.1463 -77460.7182 6335.9262 0.0000 0.0000 16131.8822 -52479.7146 335.5835 303.0503 316.1507 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 405.3564 1154.6567 873.5766 62.4436 -77420.7984 6342.1118 0.0000 0.0000 16102.8231 -52479.8302 334.9790 315.4181 326.6760 240990.2116 ENERGY: 391 395.2636 1142.8322 874.0437 62.4411 -77383.5636 6345.3421 0.0000 0.0000 16083.1662 -52480.4747 334.5701 322.8079 332.8342 240990.2116 ENERGY: 392 387.4579 1143.8718 876.9266 61.7712 -77361.1355 6347.2283 0.0000 0.0000 16063.5533 -52480.3265 334.1621 319.6468 328.9647 240990.2116 ENERGY: 393 385.1541 1161.2180 880.8475 60.5212 -77362.0078 6349.2397 0.0000 0.0000 16045.9895 -52479.0377 333.7967 305.3474 313.8551 240990.2116 ENERGY: 394 386.3532 1181.4159 883.6698 59.1416 -77387.3074 6350.7986 0.0000 0.0000 16047.8752 -52478.0532 333.8359 283.5553 290.0911 240990.2116 ENERGY: 395 387.7460 1187.8951 884.1226 58.2183 -77429.5839 6350.6738 0.0000 0.0000 16081.8573 -52479.0707 334.5428 259.0658 263.8992 240990.2116 ENERGY: 396 387.6695 1179.7990 882.8936 58.2577 -77475.0097 6350.0716 0.0000 0.0000 16134.9061 -52481.4122 335.6464 241.0114 246.6276 240990.2116 ENERGY: 397 386.1180 1172.0406 881.9651 59.5081 -77509.0234 6350.2481 0.0000 0.0000 16176.0660 -52483.0775 336.5026 238.3070 247.5687 240990.2116 ENERGY: 398 384.3061 1177.5654 882.9927 61.7712 -77521.9232 6349.2297 0.0000 0.0000 16183.0172 -52483.0409 336.6472 253.6830 266.6800 240990.2116 ENERGY: 399 385.1158 1194.2929 886.2023 64.3481 -77512.0962 6344.0110 0.0000 0.0000 16156.1955 -52481.9304 336.0893 281.8963 296.3432 240990.2116 TIMING: 400 CPU: 561.467, 1.36187/step Wall: 561.467, 1.36187/step, 0.0378296 hours remaining, 28128 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 392.2439 1209.9528 890.5197 66.3561 -77485.5684 6333.9748 0.0000 0.0000 16111.8336 -52480.6877 335.1664 314.2592 327.6070 240990.2116 ENERGY: 401 406.5818 1215.9146 894.4269 67.2046 -77453.0594 6320.5659 0.0000 0.0000 16068.5411 -52479.8245 334.2658 341.7235 352.5957 240990.2116 ENERGY: 402 423.0744 1213.6745 896.7059 66.8336 -77425.6317 6306.6396 0.0000 0.0000 16039.3681 -52479.3355 333.6590 357.4255 366.5165 240990.2116 ENERGY: 403 433.2092 1209.3292 896.6847 65.6823 -77410.5230 6295.5514 0.0000 0.0000 16030.8123 -52479.2539 333.4810 359.2997 367.4780 240990.2116 ENERGY: 404 432.5988 1206.5711 894.3290 64.4378 -77408.7990 6288.6576 0.0000 0.0000 16042.3964 -52479.8082 333.7220 344.6809 352.8098 240990.2116 ENERGY: 405 425.2385 1205.1492 890.5658 63.6238 -77415.6150 6284.7397 0.0000 0.0000 16065.6599 -52480.6382 334.2059 310.4756 319.0761 240990.2116 ENERGY: 406 418.4672 1202.1412 887.1681 63.3661 -77422.9971 6281.7078 0.0000 0.0000 16088.9520 -52481.1947 334.6904 257.1799 266.9899 240990.2116 ENERGY: 407 414.7684 1195.9740 885.6946 63.5418 -77424.0761 6278.6430 0.0000 0.0000 16104.1098 -52481.3444 335.0058 192.9308 204.4235 240990.2116 ENERGY: 408 410.7070 1188.8590 886.4078 64.0548 -77416.0024 6275.9410 0.0000 0.0000 16108.8848 -52481.1480 335.1051 129.9545 143.1580 240990.2116 ENERGY: 409 403.5678 1183.1074 888.3169 64.9020 -77400.3978 6273.5145 0.0000 0.0000 16106.1694 -52480.8198 335.0486 77.8477 91.4222 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 396.6830 1177.8717 890.1081 66.0069 -77382.1339 6270.1077 0.0000 0.0000 16100.6635 -52480.6930 334.9341 38.3987 50.6628 240990.2116 ENERGY: 411 396.5771 1172.4059 890.9601 67.0467 -77367.1519 6264.6801 0.0000 0.0000 16094.7016 -52480.7806 334.8100 9.4204 19.2558 240990.2116 ENERGY: 412 405.2880 1169.7204 890.8924 67.5276 -77359.9344 6257.7671 0.0000 0.0000 16088.0119 -52480.7269 334.6709 -9.8897 -1.6973 240990.2116 ENERGY: 413 417.2765 1173.4420 890.7271 67.1556 -77361.7081 6250.6816 0.0000 0.0000 16082.0860 -52480.3393 334.5476 -15.7278 -8.0057 240990.2116 ENERGY: 414 424.9785 1181.9028 891.5376 66.1870 -77370.5736 6243.8508 0.0000 0.0000 16082.0328 -52480.0840 334.5465 -5.6241 2.3614 240990.2116 ENERGY: 415 426.7067 1188.9991 893.8304 65.3360 -77383.0182 6237.3309 0.0000 0.0000 16090.2233 -52480.5917 334.7169 17.4558 26.1390 240990.2116 ENERGY: 416 427.7794 1191.9136 897.1656 65.2526 -77395.2331 6232.2177 0.0000 0.0000 16099.5056 -52481.3986 334.9100 47.5422 57.1768 240990.2116 ENERGY: 417 433.4803 1194.0599 900.4338 65.9962 -77404.3292 6229.5569 0.0000 0.0000 16099.3629 -52481.4393 334.9070 78.1546 89.2281 240990.2116 ENERGY: 418 441.9354 1198.8665 902.5513 66.9437 -77409.2194 6229.0593 0.0000 0.0000 16089.1859 -52480.6773 334.6953 106.1883 118.4010 240990.2116 ENERGY: 419 445.5416 1206.1590 903.1859 67.2129 -77411.1176 6230.0084 0.0000 0.0000 16078.9275 -52480.0823 334.4819 131.1184 144.2127 240990.2116 TIMING: 420 CPU: 588.708, 1.36205/step Wall: 588.708, 1.36205/step, 0.0302677 hours remaining, 28128 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 439.4546 1215.5828 902.9807 66.2245 -77413.4169 6232.2051 0.0000 0.0000 16076.7771 -52480.1920 334.4372 153.1685 166.6991 240990.2116 ENERGY: 421 426.9351 1228.0865 903.2104 64.0459 -77420.2591 6235.5983 0.0000 0.0000 16081.8417 -52480.5412 334.5425 169.4682 182.6917 240990.2116 ENERGY: 422 415.7682 1241.3860 905.0953 61.4580 -77434.1566 6239.7858 0.0000 0.0000 16090.2974 -52480.3660 334.7184 174.8523 186.3037 240990.2116 ENERGY: 423 410.9874 1247.6182 908.8176 59.6436 -77454.8025 6242.7904 0.0000 0.0000 16105.1998 -52479.7456 335.0284 162.7590 170.8618 240990.2116 ENERGY: 424 411.9236 1241.1878 913.0758 59.4863 -77479.5265 6240.4207 0.0000 0.0000 16133.3310 -52480.1013 335.6136 126.2693 130.6235 240990.2116 ENERGY: 425 414.7660 1227.7555 915.8870 61.0447 -77503.9517 6233.1598 0.0000 0.0000 16170.3526 -52480.9862 336.3838 69.6404 72.6884 240990.2116 ENERGY: 426 415.8880 1217.5250 915.8353 63.7316 -77522.6984 6224.4218 0.0000 0.0000 16203.9470 -52481.3497 337.0826 6.4355 10.8454 240990.2116 ENERGY: 427 412.9363 1213.1837 912.7997 66.8737 -77531.1739 6216.4538 0.0000 0.0000 16227.8681 -52481.0585 337.5802 -50.9112 -43.5962 240990.2116 ENERGY: 428 405.6207 1208.4297 907.9250 70.0010 -77527.7852 6209.6721 0.0000 0.0000 16245.6143 -52480.5223 337.9494 -93.6345 -83.5992 240990.2116 ENERGY: 429 397.4912 1195.7672 903.1403 72.7199 -77515.4276 6201.7899 0.0000 0.0000 16264.0571 -52480.4619 338.3331 -120.8292 -109.0725 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 395.4552 1175.2434 900.4444 74.5127 -77500.6629 6190.0612 0.0000 0.0000 16283.9465 -52480.9994 338.7468 -135.8780 -123.3987 240990.2116 ENERGY: 431 404.4066 1156.5931 900.9765 74.8472 -77490.9197 6174.6769 0.0000 0.0000 16297.9750 -52481.4444 339.0386 -140.7864 -127.5508 240990.2116 ENERGY: 432 421.3329 1151.3391 904.2270 73.5214 -77490.2161 6158.3538 0.0000 0.0000 16300.3470 -52481.0947 339.0880 -132.7173 -119.1737 240990.2116 ENERGY: 433 436.7795 1161.3860 908.0997 70.7797 -77496.6195 6143.1152 0.0000 0.0000 16296.1793 -52480.2802 339.0013 -110.2917 -97.8804 240990.2116 ENERGY: 434 443.6422 1176.7497 910.1322 67.2473 -77503.8461 6129.4147 0.0000 0.0000 16296.5698 -52480.0902 339.0094 -78.7557 -69.1540 240990.2116 ENERGY: 435 443.1408 1185.9619 908.9565 63.9824 -77505.0302 6117.9022 0.0000 0.0000 16304.1722 -52480.9143 339.1676 -48.5292 -41.6473 240990.2116 ENERGY: 436 440.5886 1187.7315 904.9231 62.2065 -77495.5357 6110.5828 0.0000 0.0000 16307.5560 -52481.9472 339.2379 -27.2350 -21.3277 240990.2116 ENERGY: 437 437.0623 1190.8926 899.7304 62.5264 -77473.3970 6109.4784 0.0000 0.0000 16291.4852 -52482.2216 338.9036 -16.4576 -8.7856 240990.2116 ENERGY: 438 428.6807 1202.6780 895.4291 64.4943 -77438.7256 6114.4811 0.0000 0.0000 16251.5096 -52481.4529 338.0720 -12.3977 -1.1525 240990.2116 ENERGY: 439 414.4017 1217.8499 893.2582 67.0252 -77394.4189 6123.2568 0.0000 0.0000 16198.3538 -52480.2732 336.9663 -10.2177 4.1693 240990.2116 TIMING: 440 CPU: 615.943, 1.36174/step Wall: 615.943, 1.36174/step, 0.0226956 hours remaining, 28128 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 401.1194 1223.1075 893.0615 69.1296 -77347.2933 6132.4710 0.0000 0.0000 16148.7300 -52479.6743 335.9340 -8.0050 7.3538 240990.2116 ENERGY: 441 397.7768 1213.3660 893.9560 70.3094 -77307.0699 6139.7676 0.0000 0.0000 16112.1030 -52479.7911 335.1720 -5.9229 9.1380 240990.2116 ENERGY: 442 404.7732 1198.5809 895.2291 70.5538 -77282.8937 6145.6582 0.0000 0.0000 16088.2815 -52479.8168 334.6765 1.3868 15.7991 240990.2116 ENERGY: 443 412.2892 1192.9854 896.4161 70.1323 -77279.6741 6151.7131 0.0000 0.0000 16076.7124 -52479.4255 334.4358 22.0120 36.1265 240990.2116 ENERGY: 444 410.4712 1201.3626 897.0710 69.3384 -77296.8842 6158.0740 0.0000 0.0000 16081.4283 -52479.1387 334.5339 59.7031 72.4744 240990.2116 ENERGY: 445 399.6310 1215.2923 896.7923 68.3493 -77329.6798 6164.7192 0.0000 0.0000 16105.5287 -52479.3670 335.0353 108.8776 118.4426 240990.2116 ENERGY: 446 389.1373 1220.3329 895.4223 67.2698 -77370.5455 6173.0701 0.0000 0.0000 16145.1346 -52480.1784 335.8592 158.3835 163.6380 240990.2116 ENERGY: 447 387.2333 1209.0280 893.1592 66.2915 -77410.5187 6185.0303 0.0000 0.0000 16188.4374 -52481.3390 336.7600 198.3218 200.3640 240990.2116 ENERGY: 448 393.0677 1188.9865 890.4502 65.7577 -77441.4894 6202.1961 0.0000 0.0000 16218.6856 -52482.3458 337.3892 225.8003 227.9795 240990.2116 ENERGY: 449 398.4539 1176.6075 887.8095 65.9013 -77458.7362 6225.5207 0.0000 0.0000 16222.0318 -52482.4116 337.4588 246.2563 252.2046 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 396.6348 1180.6427 885.6703 66.5233 -77462.5028 6253.4611 0.0000 0.0000 16198.2881 -52481.2825 336.9649 266.8824 277.8188 240990.2116 ENERGY: 451 388.7893 1191.8706 884.2404 67.2587 -77456.9769 6281.5250 0.0000 0.0000 16163.3469 -52479.9459 336.2380 289.4890 303.6840 240990.2116 ENERGY: 452 382.4097 1193.0261 883.5292 68.1533 -77447.1052 6305.1263 0.0000 0.0000 16134.9732 -52479.8874 335.6478 310.3723 325.1481 240990.2116 ENERGY: 453 384.3065 1179.9726 883.5892 69.5456 -77435.6751 6322.5100 0.0000 0.0000 16114.8173 -52480.9340 335.2285 325.3129 339.9692 240990.2116 ENERGY: 454 394.9571 1165.3344 884.7347 71.3568 -77423.4184 6335.0488 0.0000 0.0000 16090.5873 -52481.3993 334.7245 335.8201 350.2522 240990.2116 ENERGY: 455 408.0832 1160.2407 887.4376 72.8870 -77410.6201 6344.6332 0.0000 0.0000 16056.7701 -52480.5683 334.0210 345.5811 359.3872 240990.2116 ENERGY: 456 415.0051 1163.1150 891.8316 73.3954 -77398.7951 6351.7955 0.0000 0.0000 16024.1190 -52479.5336 333.3417 356.1235 367.7938 240990.2116 ENERGY: 457 410.9685 1167.5051 897.2235 72.7017 -77391.0456 6356.5519 0.0000 0.0000 16006.7531 -52479.3418 332.9805 364.2359 372.8004 240990.2116 ENERGY: 458 398.8905 1172.3114 902.2636 71.2234 -77391.0038 6358.7209 0.0000 0.0000 16007.7045 -52479.8897 333.0003 364.1398 369.9544 240990.2116 ENERGY: 459 386.7780 1180.9256 905.7038 69.6006 -77400.8577 6357.5480 0.0000 0.0000 16019.9992 -52480.3025 333.2560 352.3661 356.5620 240990.2116 TIMING: 460 CPU: 643.15, 1.36035/step Wall: 643.15, 1.36035/step, 0.0151151 hours remaining, 28128 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 381.0851 1192.7822 906.8985 68.4016 -77419.5704 6352.0014 0.0000 0.0000 16038.2189 -52480.1827 333.6351 331.1276 335.3886 240990.2116 ENERGY: 461 382.8254 1199.9403 905.8775 68.0399 -77442.1490 6341.2242 0.0000 0.0000 16064.1641 -52480.0776 334.1748 309.4870 314.6495 240990.2116 ENERGY: 462 389.6057 1194.4532 903.3766 68.6008 -77461.1918 6325.2313 0.0000 0.0000 16099.2097 -52480.7145 334.9038 297.1330 304.2128 240990.2116 ENERGY: 463 399.3790 1177.8636 900.4727 69.6263 -77469.3448 6305.2419 0.0000 0.0000 16134.9172 -52481.8440 335.6466 300.7528 310.9461 240990.2116 ENERGY: 464 410.6157 1160.9962 897.8482 70.3350 -77461.5905 6282.8050 0.0000 0.0000 16156.5849 -52482.4056 336.0974 321.0407 334.6539 240990.2116 ENERGY: 465 420.1829 1152.9041 895.6581 70.2262 -77436.8256 6258.6185 0.0000 0.0000 16157.4141 -52481.8216 336.1146 352.0363 367.4955 240990.2116 ENERGY: 466 424.3411 1151.4696 894.1005 69.3567 -77398.4600 6233.3783 0.0000 0.0000 16144.8174 -52480.9963 335.8526 382.9663 397.5219 240990.2116 ENERGY: 467 422.8765 1148.6343 893.5697 68.0689 -77353.5412 6210.2156 0.0000 0.0000 16129.3359 -52480.8404 335.5305 403.3119 415.4853 240990.2116 ENERGY: 468 419.6924 1143.2261 894.1520 66.6801 -77311.3233 6193.7908 0.0000 0.0000 16112.7830 -52480.9989 335.1862 407.0047 416.7638 240990.2116 ENERGY: 469 417.3862 1142.2390 895.3617 65.4103 -77280.6699 6186.9803 0.0000 0.0000 16092.6769 -52480.6155 334.7679 392.2610 400.8452 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 413.3556 1149.9007 896.4488 64.3613 -77266.9503 6189.3003 0.0000 0.0000 16073.8465 -52479.7371 334.3762 362.9414 371.0866 240990.2116 ENERGY: 471 404.2370 1160.9255 896.9643 63.4507 -77270.4486 6197.7551 0.0000 0.0000 16067.7387 -52479.3773 334.2491 325.1284 332.9877 240990.2116 ENERGY: 472 393.3869 1165.6193 897.0737 62.4547 -77286.6687 6208.8160 0.0000 0.0000 16079.2674 -52480.0507 334.4890 283.6891 291.3021 240990.2116 ENERGY: 473 390.2479 1159.4280 897.4106 61.2800 -77308.4616 6219.8516 0.0000 0.0000 16099.0735 -52481.1700 334.9010 241.4780 249.1549 240990.2116 ENERGY: 474 400.1640 1146.7862 898.7081 60.2247 -77329.2963 6230.2083 0.0000 0.0000 16111.5971 -52481.6078 335.1615 202.6365 211.4301 240990.2116 ENERGY: 475 416.4670 1135.0775 901.4236 59.8268 -77345.7220 6240.7911 0.0000 0.0000 16111.1969 -52480.9390 335.1532 176.2768 186.5563 240990.2116 ENERGY: 476 425.8796 1126.8050 905.3872 60.4438 -77357.3981 6251.9950 0.0000 0.0000 16106.5014 -52480.3862 335.0555 170.0549 181.4676 240990.2116 ENERGY: 477 422.3149 1121.6464 909.7778 62.0787 -77364.8579 6263.1382 0.0000 0.0000 16105.0233 -52480.8787 335.0248 184.7303 196.4364 240990.2116 ENERGY: 478 412.2551 1121.6479 913.6568 64.5350 -77368.2264 6273.5750 0.0000 0.0000 16101.0054 -52481.5511 334.9412 213.5630 225.1883 240990.2116 ENERGY: 479 404.9018 1128.2381 916.4207 67.5631 -77367.7253 6282.8546 0.0000 0.0000 16086.8076 -52480.9393 334.6458 249.4537 260.1596 240990.2116 TIMING: 480 CPU: 670.381, 1.36155/step Wall: 670.381, 1.36155/step, 0.00756414 hours remaining, 28128 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 400.6795 1136.2616 917.5847 70.8282 -77364.7543 6289.3293 0.0000 0.0000 16070.5864 -52479.4845 334.3084 286.7841 295.5820 240990.2116 ENERGY: 481 393.6434 1136.7511 916.6222 73.8743 -77361.2647 6290.6981 0.0000 0.0000 16070.5401 -52479.1355 334.3074 321.4840 327.9520 240990.2116 ENERGY: 482 383.0608 1128.2828 913.5254 76.2157 -77358.4502 6286.5223 0.0000 0.0000 16090.2266 -52480.6166 334.7169 349.6452 355.0398 240990.2116 ENERGY: 483 376.1568 1122.4761 909.3563 77.4358 -77356.4690 6279.5489 0.0000 0.0000 16109.2006 -52482.2945 335.1117 369.3029 376.3304 240990.2116 ENERGY: 484 377.7547 1132.8691 905.8535 77.2393 -77354.9861 6273.8561 0.0000 0.0000 16105.5039 -52481.9095 335.0348 383.9318 394.7135 240990.2116 ENERGY: 485 382.7522 1157.0479 904.2950 75.5374 -77354.1420 6270.7086 0.0000 0.0000 16083.9604 -52479.8405 334.5866 398.4323 412.6492 240990.2116 ENERGY: 486 383.4263 1175.8313 904.7757 72.5876 -77354.2869 6268.1762 0.0000 0.0000 16070.6484 -52478.8414 334.3097 414.2794 428.8913 240990.2116 ENERGY: 487 380.9956 1175.0079 906.6154 69.0833 -77354.8706 6265.1470 0.0000 0.0000 16077.9075 -52480.1140 334.4607 426.8033 440.1525 240990.2116 ENERGY: 488 383.4933 1160.8238 909.1604 65.8743 -77353.7313 6263.1672 0.0000 0.0000 16089.6519 -52481.5603 334.7050 432.0924 444.2168 240990.2116 ENERGY: 489 392.3413 1148.9738 912.0138 63.3765 -77348.4273 6263.6004 0.0000 0.0000 16086.8116 -52481.3098 334.6459 429.8064 441.1945 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 398.1078 1146.7362 914.9044 61.4897 -77338.3261 6265.4667 0.0000 0.0000 16071.3411 -52480.2803 334.3241 422.1514 432.6877 240990.2116 ENERGY: 491 393.0394 1152.0781 917.7828 60.2221 -77325.4556 6266.4428 0.0000 0.0000 16055.6893 -52480.2013 333.9985 408.9932 418.4379 240990.2116 ENERGY: 492 382.5191 1163.1979 920.8806 60.0102 -77313.4465 6264.3505 0.0000 0.0000 16041.7708 -52480.7175 333.7089 385.1896 393.8729 240990.2116 ENERGY: 493 378.4389 1179.5894 924.3297 61.1840 -77306.0323 6257.5780 0.0000 0.0000 16024.5342 -52480.3780 333.3504 344.8950 352.9731 240990.2116 ENERGY: 494 383.7499 1196.5513 927.5954 63.3404 -77305.5551 6245.5914 0.0000 0.0000 16009.4427 -52479.2841 333.0364 288.7537 295.7169 240990.2116 ENERGY: 495 389.8527 1207.1213 929.4714 65.5414 -77311.5308 6229.9164 0.0000 0.0000 16010.5498 -52479.0779 333.0595 224.2394 231.0592 240990.2116 ENERGY: 496 389.5318 1210.0303 928.8403 67.0413 -77319.7259 6213.4753 0.0000 0.0000 16030.4767 -52480.3301 333.4740 162.7831 171.0581 240990.2116 ENERGY: 497 386.6661 1210.2945 925.3929 67.6596 -77323.5658 6198.5400 0.0000 0.0000 16053.3462 -52481.6664 333.9497 111.8273 123.2462 240990.2116 ENERGY: 498 390.0000 1211.5817 919.6987 67.6664 -77317.6571 6185.4607 0.0000 0.0000 16061.4573 -52481.7923 334.1185 75.1009 89.4614 240990.2116 ENERGY: 499 401.0643 1212.2249 912.8460 67.5582 -77300.5522 6173.1230 0.0000 0.0000 16052.7788 -52480.9569 333.9379 54.2684 69.7842 240990.2116 TIMING: 500 CPU: 697.62, 1.36194/step Wall: 697.62, 1.36194/step, 0 hours remaining, 28128 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 500 412.9587 1207.7716 906.0475 67.8343 -77274.5873 6160.8935 0.0000 0.0000 16038.8330 -52480.2487 333.6478 50.1903 64.3935 240990.2116 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 ========================================== WallClock: 698.932556 CPUTime: 698.932556 Memory: 28128 kB End of program