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 64 aegir jphillip Info: Running on 64 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 11360 kB of memory in use. Info: Entering startup phase 1 with 11360 kB of memory in use. Info: Entering startup phase 2 with 15200 kB of memory in use. Info: Entering startup phase 3 with 15200 kB of memory in use. Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: REMOVING COM VELOCITY 0.0197927 -0.0177532 0.0497845 Info: Entering startup phase 4 with 18688 kB of memory in use. Info: PME using 64 (max of 64 and 64) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 18688 kB of memory in use. Info: Entering startup phase 6 with 18688 kB of memory in use. Info: Entering startup phase 7 with 18688 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 1301 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 2.64698e-23 Info: Entering startup phase 8 with 18688 kB of memory in use. Info: Finished startup with 18688 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME 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 -2974.2647 -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 -3020.0909 -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 -3053.4438 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 -3027.1901 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 -74736.9987 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: 20.5824, 0.131353/step Wall: 20.5824, 0.131353/step, 0.0175137 hours remaining, 18688 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 -52475.2369 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 -52480.4355 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 -52474.0199 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 6220.1115 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 -77422.0564 6436.8122 0.0000 0.0000 16069.6360 -52483.0701 334.2886 -562.7318 -558.1929 240990.2116 TIMING: 40 CPU: 22.809, 0.111334/step Wall: 22.809, 0.111334/step, 0.014226 hours remaining, 18688 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 -77473.2336 6491.1757 0.0000 0.0000 16126.1241 -52486.9236 335.4637 -501.7307 -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 15980.3872 -52476.9177 332.4320 -183.5766 -174.4027 240990.2116 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8042 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 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 -113.9177 -100.5458 240990.2116 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5889 333.7575 -130.7802 -120.5479 240990.2116 Load balancing step 0 starting at 23.791817 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19999 max=6.10023 avg=5.08355 Info: Refinement at overLoad=1.02 Info: min = 5.01464 processor 21 Info: max = 5.97729 processor 63 Info: total = 325.347 average = 5.08355 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.2 Info: min = 5.01464 processor 21 Info: max = 5.97729 processor 63 Info: total = 325.347 average = 5.08355 Info: Testing curOverload 9=1.11 [min,max]=0, 18 Info: Refinement at overLoad=1.11 Info: min = 5.03659 processor 22 Info: max = 5.43626 processor 63 Info: total = 325.347 average = 5.08355 Info: Testing curOverload 4=1.06 [min,max]=0, 9 Info: Refinement at overLoad=1.06 Info: min = 5.03659 processor 22 Info: max = 5.31815 processor 21 Info: total = 325.347 average = 5.08355 Info: Testing curOverload 2=1.04 [min,max]=0, 4 Info: Refinement at overLoad=1.04 Info: min = 5.04527 processor 20 Info: max = 5.2854 processor 37 Info: total = 325.347 average = 5.08355 Info: Testing curOverload 1=1.03 [min,max]=0, 2 Info: Refinement at overLoad=1.03 Info: min = 5.04559 processor 17 Info: max = 5.19622 processor 63 Info: total = 325.347 average = 5.08355 Alg7 finish time: 0.122176. Info: Initial time: 64 CPUs 0.119392 s/step 0.690923 days/ns 19744 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 -77673.1212 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 16124.5871 -52476.4936 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: 25.3509, 0.127095/step Wall: 25.3509, 0.127095/step, 0.0155338 hours remaining, 19744 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 -52477.3314 338.3949 -69.0801 -63.5544 240990.2116 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3886 6500.1017 0.0000 0.0000 16312.4442 -52478.7024 339.3396 -125.0487 -122.9177 240990.2116 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 -77765.7905 6508.1069 0.0000 0.0000 16300.6173 -52478.4454 339.0936 -221.3802 -202.7416 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 16243.1326 -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 16179.9245 -52481.2885 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 -77598.6803 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 16088.3219 -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 16114.6420 -52477.4851 335.2249 151.2445 155.4819 240990.2116 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9366 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3644 240990.2116 ENERGY: 74 387.9675 1106.8168 915.7373 64.5202 -77713.3562 6510.7339 0.0000 0.0000 16245.7311 -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 16288.5203 -52482.2223 338.8420 124.3904 135.4510 240990.2116 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8563 6517.8709 0.0000 0.0000 16302.0406 -52482.0234 339.1232 94.8431 110.3230 240990.2116 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5516 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 -77769.3956 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1871 36.4396 240990.2116 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0987 6488.8558 0.0000 0.0000 16250.0519 -52479.2867 338.0417 -10.5291 -1.7790 240990.2116 TIMING: 80 CPU: 27.6231, 0.113609/step Wall: 27.6231, 0.113609/step, 0.0132543 hours remaining, 19744 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 -77686.7047 6473.9131 0.0000 0.0000 16246.4230 -52480.3175 337.9662 -33.0158 -25.0678 240990.2116 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1062 6459.4713 0.0000 0.0000 16240.5309 -52482.1521 337.8437 -40.5944 -30.5881 240990.2116 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6832 6446.1512 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4440 -27.2920 240990.2116 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7208 -23.5011 240990.2116 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9614 6422.3095 0.0000 0.0000 16119.6120 -52475.5221 335.3282 -27.1224 -17.2085 240990.2116 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6831 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5544 6395.3271 0.0000 0.0000 16233.1964 -52481.3791 337.6911 8.3569 16.4133 240990.2116 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0644 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 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: 89 384.1403 1190.2533 896.6126 61.5171 -77617.2855 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0632 240990.2116 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 -77609.9841 6367.2689 0.0000 0.0000 16225.7011 -52479.1283 337.5352 22.6966 27.5769 240990.2116 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4688 6371.5633 0.0000 0.0000 16256.5052 -52482.6813 338.1760 35.2635 41.2413 240990.2116 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7852 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2315 50.2633 240990.2116 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 1158.3765 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 6422.5286 0.0000 0.0000 16188.4769 -52478.1901 336.7608 14.2797 22.5109 240990.2116 ENERGY: 97 392.0559 1108.3808 902.4610 65.0753 -77607.1880 6434.1154 0.0000 0.0000 16223.5908 -52481.5089 337.4913 -15.3697 -8.0637 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2540 6443.3701 0.0000 0.0000 16240.1557 -52482.9436 337.8358 -57.4697 -47.2069 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 29.730309 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 6=1.08 dCurOverload=1.07197 max=4.90921 avg=4.57961 Info: Refinement at overLoad=1.02 Info: min = 4.42256 processor 14 Info: max = 4.666 processor 58 Info: total = 293.095 average = 4.57961 Info: Removing unused proxy 54 on Pe(63). TIMING: 100 CPU: 29.9056, 0.114125/step Wall: 29.9056, 0.114125/step, 0.0126806 hours remaining, 19744 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 1144.1338 907.5462 71.1370 -77639.6393 6458.3864 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 -77628.5270 6463.3493 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7441 -108.6591 240990.2116 ENERGY: 102 390.1598 1162.7634 907.4942 67.6798 -77605.9101 6464.3259 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 -77575.0016 6460.5856 0.0000 0.0000 16121.4899 -52480.8206 335.3673 -121.0432 -113.6106 240990.2116 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5200 6452.8823 0.0000 0.0000 16100.7749 -52480.5476 334.9364 -123.4267 -112.8311 240990.2116 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9863 6441.9509 0.0000 0.0000 16073.4522 -52480.1555 334.3680 -116.8234 -102.4681 240990.2116 ENERGY: 106 403.6050 1146.8430 906.3585 55.4419 -77463.7274 6427.1483 0.0000 0.0000 16044.3944 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1688 6407.9754 0.0000 0.0000 16017.7258 -52479.1766 333.2088 -93.0228 -79.8239 240990.2116 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2873 6384.9924 0.0000 0.0000 16003.2965 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 ENERGY: 109 400.7821 1152.9023 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 -77352.7915 6333.3760 0.0000 0.0000 16042.0033 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0388 6309.9844 0.0000 0.0000 16073.2136 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8191 6291.3227 0.0000 0.0000 16094.2136 -52479.7567 334.7999 -54.6198 -45.3232 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 -42.1854 -36.6226 240990.2116 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7066 6268.8409 0.0000 0.0000 16162.6888 -52478.7758 336.2243 -33.8518 -31.1138 240990.2116 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1210 6261.6426 0.0000 0.0000 16222.3867 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0960 6254.6193 0.0000 0.0000 16260.9118 -52483.5366 338.2676 -47.0006 -39.5586 240990.2116 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6930 6247.9541 0.0000 0.0000 16249.7779 -52482.6355 338.0360 -77.0481 -65.4044 240990.2116 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5360 6242.2407 0.0000 0.0000 16201.3832 -52479.5526 337.0293 -115.6404 -102.3016 240990.2116 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8843 6237.2764 0.0000 0.0000 16157.5723 -52477.7054 336.1179 -150.1808 -137.4704 240990.2116 TIMING: 120 CPU: 32.1491, 0.112174/step Wall: 32.1491, 0.112174/step, 0.0118405 hours remaining, 19744 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 -77387.9651 6233.1637 0.0000 0.0000 16143.4564 -52478.9773 335.8243 -172.2817 -160.5635 240990.2116 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9896 6230.7962 0.0000 0.0000 16142.2843 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3216 6231.0717 0.0000 0.0000 16122.2245 -52481.5812 335.3826 -183.9320 -169.7055 240990.2116 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3613 6234.5612 0.0000 0.0000 16080.1768 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8003 6240.9909 0.0000 0.0000 16046.3197 -52477.3802 333.8036 -138.3047 -126.1117 240990.2116 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0834 6248.4003 0.0000 0.0000 16045.1299 -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 -34.6472 -28.9589 240990.2116 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8352 6257.7625 0.0000 0.0000 16070.4102 -52481.6400 334.3047 6.8042 13.2256 240990.2116 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6265 6258.8160 0.0000 0.0000 16052.9959 -52480.0703 333.9425 35.6664 44.3462 240990.2116 ENERGY: 129 393.4511 1145.2910 907.6788 74.5162 -77289.1948 6257.0568 0.0000 0.0000 16032.8168 -52478.3841 333.5227 57.1924 66.8433 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 -77288.2704 6252.0166 0.0000 0.0000 16032.7907 -52478.6824 333.5221 70.4172 79.6181 240990.2116 ENERGY: 131 373.8563 1149.9006 911.3046 70.6237 -77279.9623 6244.6804 0.0000 0.0000 16049.3129 -52480.2836 333.8658 67.3622 76.3262 240990.2116 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3057 6236.9246 0.0000 0.0000 16060.2270 -52481.0515 334.0929 41.2553 51.7221 240990.2116 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6057 6229.6939 0.0000 0.0000 16053.0510 -52480.3764 333.9436 -5.3033 7.8543 240990.2116 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0462 6223.0386 0.0000 0.0000 16035.9462 -52479.2112 333.5878 -60.6318 -46.1280 240990.2116 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2797 6217.3870 0.0000 0.0000 16025.1763 -52478.6289 333.3637 -112.9663 -100.1676 240990.2116 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4602 6213.6074 0.0000 0.0000 16029.7691 -52478.8844 333.4593 -155.7201 -147.1269 240990.2116 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0381 6211.6385 0.0000 0.0000 16045.9884 -52479.8331 333.7967 -187.4502 -182.3987 240990.2116 ENERGY: 138 379.8109 1121.4810 907.9229 64.0641 -77224.3397 6210.0656 0.0000 0.0000 16060.1613 -52480.8340 334.0915 -206.4379 -201.6953 240990.2116 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5192 6207.5952 0.0000 0.0000 16058.3227 -52480.9931 334.0533 -209.5475 -202.1994 240990.2116 TIMING: 140 CPU: 34.4432, 0.114705/step Wall: 34.4432, 0.114705/step, 0.0114705 hours remaining, 19744 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 912.0816 70.6689 -77206.3574 6204.3606 0.0000 0.0000 16038.9672 -52479.9327 333.6506 -195.0888 -185.2422 240990.2116 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9069 6201.0668 0.0000 0.0000 16017.8985 -52478.4450 333.2123 -166.8226 -156.9572 240990.2116 ENERGY: 142 370.3914 1151.1328 907.9695 71.9309 -77193.5508 6197.7064 0.0000 0.0000 16016.3431 -52478.0768 333.1800 -132.2591 -124.1570 240990.2116 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3513 6194.2696 0.0000 0.0000 16038.6221 -52479.7075 333.6434 -96.9322 -88.7552 240990.2116 ENERGY: 144 380.8140 1097.1222 900.1394 65.9257 -77179.5081 6191.6728 0.0000 0.0000 16061.7558 -52482.0782 334.1247 -59.7181 -47.8794 240990.2116 ENERGY: 145 378.4061 1095.6875 898.4335 63.1949 -77162.6900 6190.8491 0.0000 0.0000 16053.3037 -52482.8151 333.9489 -17.3705 -0.9147 240990.2116 ENERGY: 146 376.8638 1121.6075 898.7195 61.9498 -77134.7554 6191.3619 0.0000 0.0000 16003.1738 -52481.0792 332.9060 29.2380 47.0326 240990.2116 ENERGY: 147 382.8582 1145.7270 900.3333 62.3050 -77095.8263 6191.1482 0.0000 0.0000 15934.7867 -52478.6679 331.4834 73.3094 88.3067 240990.2116 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4288 6187.8896 0.0000 0.0000 15881.8570 -52477.7985 330.3823 107.7103 117.8054 240990.2116 ENERGY: 149 398.3394 1122.8259 904.1516 65.2070 -77006.9827 6180.9466 0.0000 0.0000 15856.5002 -52479.0121 329.8549 125.7312 132.9573 240990.2116 Info: Benchmark time: 64 CPUs 0.112523 s/step 0.651173 days/ns 19744 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 395.2448 1112.3126 905.0230 66.2387 -76974.5714 6172.4098 0.0000 0.0000 15842.9948 -52480.3477 329.5739 124.2930 131.7523 240990.2116 ENERGY: 151 389.6069 1130.0802 904.6694 66.7008 -76959.8454 6165.4050 0.0000 0.0000 15823.5868 -52479.7963 329.1702 102.1330 111.0894 240990.2116 ENERGY: 152 387.3080 1162.1924 903.2429 66.6913 -76964.1805 6161.0461 0.0000 0.0000 15805.8658 -52477.8339 328.8015 60.9467 69.7883 240990.2116 ENERGY: 153 386.5977 1176.6567 901.6016 66.1807 -76982.4487 6158.3048 0.0000 0.0000 15816.0216 -52477.0856 329.0128 5.9508 13.0199 240990.2116 ENERGY: 154 382.3049 1156.7564 900.9305 65.1308 -77004.0321 6155.8981 0.0000 0.0000 15863.9719 -52479.0395 330.0103 -53.7141 -47.2840 240990.2116 ENERGY: 155 375.1716 1118.3407 901.9644 63.7773 -77017.4330 6153.2679 0.0000 0.0000 15922.6398 -52482.2713 331.2307 -107.0191 -98.1015 240990.2116 ENERGY: 156 372.4201 1094.0922 904.6232 62.6322 -77015.5644 6150.0221 0.0000 0.0000 15948.0784 -52483.6964 331.7599 -143.4886 -130.3487 240990.2116 ENERGY: 157 378.1529 1102.4214 908.1665 62.1256 -76998.6220 6145.2083 0.0000 0.0000 15920.4911 -52482.0561 331.1860 -156.6305 -140.7757 240990.2116 ENERGY: 158 386.7474 1131.8989 911.6473 62.3172 -76972.2560 6138.4961 0.0000 0.0000 15862.0533 -52479.0957 329.9704 -143.1649 -128.7013 240990.2116 ENERGY: 159 388.8474 1156.0480 914.4444 63.0021 -76943.9917 6130.7675 0.0000 0.0000 15813.3598 -52477.5225 328.9574 -106.0437 -95.8099 240990.2116 TIMING: 160 CPU: 36.6273, 0.109206/step Wall: 36.6273, 0.109206/step, 0.0103139 hours remaining, 19744 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 916.5407 63.9694 -76920.6103 6122.9056 0.0000 0.0000 15796.7966 -52478.0750 328.6129 -55.5193 -49.4844 240990.2116 ENERGY: 161 374.0470 1149.5151 918.3703 65.1003 -76906.5953 6114.9964 0.0000 0.0000 15804.9642 -52479.6021 328.7828 -6.2345 -1.6076 240990.2116 ENERGY: 162 370.0997 1141.3069 920.4357 66.3067 -76903.0079 6108.2244 0.0000 0.0000 15816.0688 -52480.5657 329.0138 32.6523 39.1181 240990.2116 ENERGY: 163 368.8307 1147.4113 922.8555 67.4091 -76906.6753 6104.1867 0.0000 0.0000 15815.6515 -52480.3305 329.0051 60.2284 70.1816 240990.2116 ENERGY: 164 364.7323 1165.6751 925.1246 68.0713 -76910.7850 6101.9411 0.0000 0.0000 15805.5852 -52479.6554 328.7957 77.9547 90.5642 240990.2116 ENERGY: 165 358.0178 1182.6301 926.5003 67.9665 -76907.8997 6098.9173 0.0000 0.0000 15794.3755 -52479.4922 328.5625 84.5150 98.3787 240990.2116 ENERGY: 166 355.9637 1186.8156 926.5640 67.0366 -76894.1149 6093.6777 0.0000 0.0000 15784.2558 -52479.8014 328.3520 78.4778 92.7413 240990.2116 ENERGY: 167 363.4021 1179.2822 925.2653 65.4622 -76871.5841 6086.8845 0.0000 0.0000 15771.5765 -52479.7114 328.0882 62.0196 76.3377 240990.2116 ENERGY: 168 375.2132 1171.1375 922.6968 63.4666 -76847.5569 6079.1647 0.0000 0.0000 15756.8043 -52479.0737 327.7809 39.0832 52.7329 240990.2116 ENERGY: 169 381.5812 1171.8293 919.2173 61.4260 -76830.6323 6071.1130 0.0000 0.0000 15746.9714 -52478.4942 327.5764 12.0744 23.4975 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 -76826.4483 6063.9856 0.0000 0.0000 15749.9372 -52478.1581 327.6381 -20.2807 -12.7283 240990.2116 ENERGY: 171 373.3626 1182.1859 913.1687 60.4385 -76835.8777 6057.9951 0.0000 0.0000 15770.5195 -52478.2075 328.0662 -63.5940 -59.8873 240990.2116 ENERGY: 172 370.1281 1170.9935 912.2312 62.6458 -76855.3009 6051.8828 0.0000 0.0000 15808.7030 -52478.7165 328.8606 -119.7800 -118.0610 240990.2116 ENERGY: 173 369.2006 1149.3893 912.7473 66.0093 -76879.1612 6045.2342 0.0000 0.0000 15856.6933 -52479.8871 329.8589 -181.9947 -178.5762 240990.2116 ENERGY: 174 367.4402 1132.3120 914.0313 69.1655 -76902.1017 6039.6920 0.0000 0.0000 15898.5065 -52480.9543 330.7287 -234.6578 -226.6340 240990.2116 ENERGY: 175 365.3735 1132.3478 915.2553 70.7597 -76920.9219 6036.1221 0.0000 0.0000 15920.2388 -52480.8247 331.1808 -265.2194 -252.7493 240990.2116 ENERGY: 176 366.4961 1144.5555 915.8550 70.0120 -76935.1815 6033.8502 0.0000 0.0000 15925.0362 -52479.3764 331.2806 -269.0425 -255.2597 240990.2116 ENERGY: 177 370.7601 1149.1159 915.7604 67.1824 -76946.5335 6032.2460 0.0000 0.0000 15933.3391 -52478.1296 331.4533 -246.5505 -235.0883 240990.2116 ENERGY: 178 373.0415 1134.8173 915.4390 63.6697 -76957.4085 6030.5568 0.0000 0.0000 15961.0678 -52478.8164 332.0301 -204.0364 -195.3046 240990.2116 ENERGY: 179 369.7472 1116.3364 915.4238 61.3444 -76970.0481 6027.7942 0.0000 0.0000 15998.6287 -52480.7734 332.8115 -151.3070 -143.4832 240990.2116 TIMING: 180 CPU: 38.8008, 0.108673/step Wall: 38.8008, 0.108673/step, 0.00965985 hours remaining, 19744 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 1119.8276 915.6639 61.4045 -76986.1868 6023.5513 0.0000 0.0000 16020.2054 -52481.6177 333.2603 -99.4875 -90.8878 240990.2116 ENERGY: 181 361.0527 1152.1588 915.5984 63.6881 -77006.3464 6018.8927 0.0000 0.0000 16014.5969 -52480.3589 333.1437 -55.4473 -46.5791 240990.2116 ENERGY: 182 361.6685 1192.4470 914.6905 66.9463 -77029.0007 6016.0865 0.0000 0.0000 15998.5977 -52478.5642 332.8108 -19.4171 -11.6584 240990.2116 ENERGY: 183 361.3455 1215.0503 912.9857 69.7030 -77050.5559 6016.8689 0.0000 0.0000 15996.1673 -52478.4352 332.7603 11.6768 18.4466 240990.2116 ENERGY: 184 357.9244 1213.8907 911.5371 71.0391 -77066.3238 6021.9831 0.0000 0.0000 16009.9740 -52479.9753 333.0475 41.0443 48.7456 240990.2116 ENERGY: 185 354.9524 1202.1096 911.9250 70.8395 -77073.1000 6031.7315 0.0000 0.0000 16020.3401 -52481.2020 333.2631 70.4312 81.2780 240990.2116 ENERGY: 186 356.0980 1193.5238 914.9730 69.5392 -77071.4945 6045.6833 0.0000 0.0000 16010.9822 -52480.6950 333.0685 101.0231 114.9908 240990.2116 ENERGY: 187 358.9043 1188.7024 920.1218 67.8151 -77066.0012 6062.4358 0.0000 0.0000 15988.8665 -52479.1553 332.6084 133.2227 147.9335 240990.2116 ENERGY: 188 358.0004 1179.9501 925.8149 66.3853 -77062.6010 6079.1598 0.0000 0.0000 15974.7052 -52478.5854 332.3138 162.5815 175.6052 240990.2116 ENERGY: 189 353.8468 1167.2168 930.0915 65.7368 -77065.0186 6092.1855 0.0000 0.0000 15976.1927 -52479.7485 332.3448 178.6892 189.2249 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6212 1161.7451 931.1086 65.8598 -77072.2807 6099.8282 0.0000 0.0000 15979.3093 -52480.8085 332.4096 172.4739 181.7912 240990.2116 ENERGY: 191 361.4166 1169.2998 927.7943 66.3022 -77079.1759 6102.7420 0.0000 0.0000 15971.5775 -52480.0435 332.2488 144.6611 153.5488 240990.2116 ENERGY: 192 371.1870 1177.4995 920.6039 66.5639 -77079.7388 6102.2725 0.0000 0.0000 15962.9740 -52478.6379 332.0698 103.5160 111.6075 240990.2116 ENERGY: 193 373.5378 1169.7111 911.7113 66.5020 -77071.6821 6100.2192 0.0000 0.0000 15971.0931 -52478.9077 332.2387 58.1538 65.5270 240990.2116 ENERGY: 194 368.2437 1148.3410 904.1576 66.3840 -77058.2660 6098.5940 0.0000 0.0000 15991.7034 -52480.8423 332.6674 13.3003 21.6099 240990.2116 ENERGY: 195 365.0144 1134.9833 900.3673 66.5103 -77046.9939 6099.2578 0.0000 0.0000 15998.9638 -52481.8970 332.8185 -28.5098 -17.7573 240990.2116 ENERGY: 196 370.4652 1144.2017 901.0112 66.8101 -77046.0316 6103.8102 0.0000 0.0000 15979.4939 -52480.2394 332.4134 -60.6777 -48.0768 240990.2116 ENERGY: 197 379.4611 1163.4586 904.9242 66.8513 -77060.5330 6112.8106 0.0000 0.0000 15955.4043 -52477.6228 331.9123 -73.5691 -61.5426 240990.2116 ENERGY: 198 383.6359 1166.1434 909.8711 66.1996 -77089.9955 6124.9961 0.0000 0.0000 15961.9827 -52477.1666 332.0492 -63.1168 -53.8710 240990.2116 ENERGY: 199 384.4050 1142.3635 913.5887 64.8131 -77128.7286 6137.6895 0.0000 0.0000 16006.4446 -52479.4243 332.9741 -38.1297 -31.6660 240990.2116 TIMING: 200 CPU: 40.9953, 0.109728/step Wall: 40.9953, 0.109728/step, 0.009144 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 390.1993 1111.1031 914.6514 63.2268 -77168.7019 6148.2466 0.0000 0.0000 16059.3932 -52481.8814 334.0755 -14.6274 -8.9118 240990.2116 ENERGY: 201 400.9377 1101.3188 912.9914 62.3041 -77202.4108 6155.2716 0.0000 0.0000 16087.3806 -52482.2067 334.6577 -2.2893 5.0429 240990.2116 ENERGY: 202 403.2702 1123.9634 909.8635 62.6889 -77224.3407 6158.4245 0.0000 0.0000 16085.3486 -52480.7817 334.6155 1.8028 11.7817 240990.2116 ENERGY: 203 386.6002 1163.6891 907.1384 64.4397 -77231.8264 6157.5529 0.0000 0.0000 16072.7137 -52479.6924 334.3526 5.7439 16.9797 240990.2116 ENERGY: 204 359.5317 1195.7301 906.3948 67.0150 -77225.6734 6152.3646 0.0000 0.0000 16064.5852 -52480.0521 334.1835 9.8469 20.7846 240990.2116 ENERGY: 205 343.0066 1207.9903 908.2054 69.4964 -77209.6393 6143.1569 0.0000 0.0000 16057.0265 -52480.7572 334.0263 9.6280 19.9186 240990.2116 ENERGY: 206 347.1009 1206.0259 911.7567 71.0242 -77189.2789 6132.0120 0.0000 0.0000 16040.9911 -52480.3681 333.6927 7.1321 17.5728 240990.2116 ENERGY: 207 360.6413 1200.5083 915.2520 71.2842 -77169.6840 6121.6652 0.0000 0.0000 16021.0910 -52479.2421 333.2788 14.4870 25.3851 240990.2116 ENERGY: 208 366.0273 1196.7461 916.9451 70.6640 -77153.6784 6113.2504 0.0000 0.0000 16011.0500 -52478.9956 333.0699 41.3477 52.5930 240990.2116 ENERGY: 209 359.3569 1195.8680 916.0516 69.9177 -77141.2730 6106.2747 0.0000 0.0000 16013.9615 -52479.8427 333.1304 84.8215 96.2603 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2648 1197.7757 913.1177 69.6664 -77130.6332 6099.5601 0.0000 0.0000 16018.8011 -52480.4473 333.2311 130.6858 142.6731 240990.2116 ENERGY: 211 350.9441 1199.8595 909.5628 70.1596 -77119.6608 6091.7292 0.0000 0.0000 16017.4086 -52479.9969 333.2022 164.8509 177.4118 240990.2116 ENERGY: 212 356.3213 1197.6603 906.6455 71.2355 -77107.7646 6081.5583 0.0000 0.0000 16014.9991 -52479.3447 333.1520 179.5149 191.8264 240990.2116 ENERGY: 213 361.0867 1190.6835 904.7111 72.2670 -77096.8606 6069.0231 0.0000 0.0000 16019.6261 -52479.4630 333.2483 170.5027 181.6347 240990.2116 ENERGY: 214 364.5247 1185.5839 903.2881 72.3373 -77090.9738 6055.6240 0.0000 0.0000 16029.7731 -52479.8428 333.4594 133.9643 143.7652 240990.2116 ENERGY: 215 368.9878 1189.6598 901.7421 70.8692 -77094.6979 6043.4635 0.0000 0.0000 16040.6060 -52479.3696 333.6847 69.9550 78.2184 240990.2116 ENERGY: 216 371.7169 1200.0160 899.8311 68.1834 -77110.8939 6034.2634 0.0000 0.0000 16058.6218 -52478.2613 334.0595 -13.7415 -6.9902 240990.2116 ENERGY: 217 367.0691 1203.2231 897.7710 65.3887 -77138.3187 6028.5347 0.0000 0.0000 16098.0329 -52478.2992 334.8793 -102.7538 -97.3173 240990.2116 ENERGY: 218 357.3549 1189.9254 896.0398 63.7737 -77170.5311 6025.9388 0.0000 0.0000 16157.1846 -52480.3139 336.1098 -184.4074 -179.2290 240990.2116 ENERGY: 219 354.1567 1166.8918 895.1782 64.1849 -77197.4096 6026.1609 0.0000 0.0000 16208.1952 -52482.6419 337.1710 -251.1319 -244.0563 240990.2116 TIMING: 220 CPU: 43.1698, 0.108722/step Wall: 43.1698, 0.108722/step, 0.00845612 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.3952 1151.4292 895.5503 66.6403 -77209.6778 6029.6005 0.0000 0.0000 16219.0672 -52482.9950 337.3972 -295.6571 -284.8364 240990.2116 ENERGY: 221 379.5945 1153.9483 897.0372 70.2287 -77203.4333 6036.6489 0.0000 0.0000 16184.9622 -52481.0136 336.6877 -308.7822 -294.0642 240990.2116 ENERGY: 222 385.5475 1166.9605 899.0069 73.4809 -77182.4153 6046.0918 0.0000 0.0000 16132.5431 -52478.7845 335.5972 -286.4328 -270.0544 240990.2116 ENERGY: 223 380.9796 1173.7604 900.7119 75.2184 -77156.9935 6055.5813 0.0000 0.0000 16092.6023 -52478.1396 334.7664 -238.4585 -223.4790 240990.2116 ENERGY: 224 378.9530 1167.4385 901.6562 75.2262 -77140.5191 6063.0245 0.0000 0.0000 16075.6913 -52478.5295 334.4146 -186.1854 -174.6781 240990.2116 ENERGY: 225 388.2175 1155.8901 901.7246 74.1262 -77143.8642 6067.3826 0.0000 0.0000 16078.0567 -52478.4665 334.4638 -149.6469 -141.2093 240990.2116 ENERGY: 226 400.8998 1148.0956 901.2495 72.7007 -77170.4009 6069.5188 0.0000 0.0000 16099.7729 -52478.1636 334.9155 -133.9001 -127.8547 240990.2116 ENERGY: 227 404.3100 1143.6539 900.9611 71.4470 -77214.0622 6071.3770 0.0000 0.0000 16143.3822 -52478.9309 335.8227 -134.5936 -129.7738 240990.2116 ENERGY: 228 399.7168 1138.2490 901.5626 70.6161 -77262.6450 6073.8010 0.0000 0.0000 16197.9381 -52480.7614 336.9576 -148.9082 -143.9959 240990.2116 ENERGY: 229 400.4990 1132.2495 903.1851 70.3376 -77303.9394 6076.4677 0.0000 0.0000 16239.3065 -52481.8939 337.8182 -177.4960 -170.6631 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6463 1128.8473 905.3577 70.6022 -77330.7923 6080.0517 0.0000 0.0000 16253.2406 -52481.0466 338.1080 -212.9834 -203.3282 240990.2116 ENERGY: 231 420.1822 1127.0991 907.4910 71.2411 -77343.0338 6086.3541 0.0000 0.0000 16251.2098 -52479.4565 338.0658 -238.9405 -226.9695 240990.2116 ENERGY: 232 411.8104 1123.6947 909.3806 72.0693 -77346.3675 6096.4254 0.0000 0.0000 16253.5218 -52479.4653 338.1139 -242.9665 -229.8971 240990.2116 ENERGY: 233 391.6491 1121.0633 911.3494 73.0065 -77349.0894 6110.4604 0.0000 0.0000 16260.7140 -52480.8468 338.2635 -226.1357 -213.2242 240990.2116 ENERGY: 234 379.5496 1125.7074 913.8360 73.8384 -77358.3086 6128.2547 0.0000 0.0000 16255.8235 -52481.2990 338.1618 -199.0979 -187.1628 240990.2116 ENERGY: 235 385.2697 1138.2132 916.7666 73.9766 -77377.2290 6149.5444 0.0000 0.0000 16233.5136 -52479.9448 337.6977 -168.3651 -158.2101 240990.2116 ENERGY: 236 396.9221 1151.0232 919.4488 72.8388 -77404.3921 6173.7779 0.0000 0.0000 16211.8875 -52478.4938 337.2478 -131.2782 -123.0319 240990.2116 ENERGY: 237 397.7067 1156.5478 921.0548 70.4805 -77434.9996 6199.9874 0.0000 0.0000 16210.4387 -52478.7838 337.2177 -83.1550 -75.7690 240990.2116 ENERGY: 238 387.5028 1152.7590 921.1040 67.6408 -77462.8819 6227.3310 0.0000 0.0000 16226.2508 -52480.2935 337.5466 -24.3477 -16.6241 240990.2116 ENERGY: 239 380.8451 1141.6773 919.6314 65.2364 -77482.3840 6254.7890 0.0000 0.0000 16238.7787 -52481.4260 337.8072 39.0428 48.1148 240990.2116 TIMING: 240 CPU: 45.3323, 0.108127/step Wall: 45.3323, 0.108127/step, 0.00780915 hours remaining, 19744 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 1129.3811 917.1604 63.9321 -77489.6904 6280.6122 0.0000 0.0000 16230.9500 -52481.5422 337.6443 101.3178 112.9304 240990.2116 ENERGY: 241 395.5112 1125.3816 914.6453 63.9919 -77484.1525 6303.1640 0.0000 0.0000 16200.5909 -52480.8675 337.0128 162.6843 177.1544 240990.2116 ENERGY: 242 398.1041 1133.6867 913.1334 65.2538 -77469.4832 6321.3302 0.0000 0.0000 16158.1579 -52479.8170 336.1301 224.1717 239.8555 240990.2116 ENERGY: 243 394.8728 1147.3580 913.0189 67.1774 -77454.1818 6334.3078 0.0000 0.0000 16118.4244 -52479.0225 335.3035 279.2214 293.6287 240990.2116 ENERGY: 244 394.1433 1158.4266 913.7202 69.0100 -77449.2665 6342.8231 0.0000 0.0000 16092.4363 -52478.7070 334.7629 318.5491 330.4038 240990.2116 ENERGY: 245 396.6701 1168.3930 914.2733 70.1197 -77463.9942 6350.2926 0.0000 0.0000 16085.8057 -52478.4398 334.6250 341.8412 351.1795 240990.2116 ENERGY: 246 394.5064 1181.4187 914.0525 70.3414 -77501.6921 6360.2845 0.0000 0.0000 16102.7782 -52478.3104 334.9781 355.8668 362.8900 240990.2116 ENERGY: 247 385.1863 1192.3187 912.8968 70.0080 -77557.7158 6373.5209 0.0000 0.0000 16144.8189 -52478.9661 335.8526 364.3989 368.7674 240990.2116 ENERGY: 248 378.3224 1190.9216 910.8860 69.5843 -77620.8840 6387.9352 0.0000 0.0000 16202.8567 -52480.3777 337.0599 363.7194 365.7711 240990.2116 ENERGY: 249 382.7665 1175.0631 908.4563 69.2488 -77676.4520 6401.0614 0.0000 0.0000 16258.2478 -52481.6081 338.2122 351.0067 353.5988 240990.2116 Info: Benchmark time: 64 CPUs 0.108579 s/step 0.628353 days/ns 19744 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4081 1153.2638 906.6092 68.8107 -77710.0414 6412.6129 0.0000 0.0000 16294.0446 -52482.2922 338.9569 335.8204 342.3610 240990.2116 ENERGY: 251 392.8452 1137.8407 906.4056 67.9795 -77712.1778 6423.9681 0.0000 0.0000 16300.3580 -52482.7807 339.0882 332.8701 345.8078 240990.2116 ENERGY: 252 381.7601 1137.2150 908.1278 66.7343 -77682.6910 6435.2674 0.0000 0.0000 16270.7747 -52482.8116 338.4728 346.4684 365.0408 240990.2116 ENERGY: 253 373.9124 1149.0636 910.9766 65.4556 -77631.7612 6444.0898 0.0000 0.0000 16206.9986 -52481.2646 337.1461 364.0131 384.1974 240990.2116 ENERGY: 254 381.3251 1159.0202 913.4878 64.6367 -77576.3943 6447.3923 0.0000 0.0000 16132.2040 -52478.3282 335.5902 367.5302 384.5823 240990.2116 ENERGY: 255 395.2171 1152.9601 914.3724 64.4822 -77533.8699 6444.1944 0.0000 0.0000 16086.1690 -52476.4749 334.6325 348.5256 360.4269 240990.2116 ENERGY: 256 396.1368 1134.0171 913.2374 64.8209 -77515.0565 6435.9597 0.0000 0.0000 16093.2557 -52477.6290 334.7800 311.8397 319.7811 240990.2116 ENERGY: 257 380.2885 1122.0143 910.6422 65.2936 -77521.4523 6425.4292 0.0000 0.0000 16137.2070 -52480.5774 335.6943 265.6859 272.5832 240990.2116 ENERGY: 258 366.4598 1131.4722 907.6925 65.5309 -77545.9919 6414.7420 0.0000 0.0000 16178.0391 -52482.0553 336.5437 216.6560 223.8194 240990.2116 ENERGY: 259 373.3057 1153.9652 905.5700 65.2828 -77577.0690 6403.5720 0.0000 0.0000 16194.5550 -52480.8183 336.8872 170.0114 177.1122 240990.2116 TIMING: 260 CPU: 47.5152, 0.109146/step Wall: 47.5152, 0.109146/step, 0.0072764 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 396.4455 1166.8513 905.0156 64.5096 -77602.9789 6389.3039 0.0000 0.0000 16201.9618 -52478.8911 337.0413 134.6331 141.3085 240990.2116 ENERGY: 261 414.5930 1157.2702 905.9261 63.4173 -77615.5138 6369.8376 0.0000 0.0000 16225.5488 -52478.9209 337.5320 121.2890 128.6484 240990.2116 ENERGY: 262 415.2963 1134.4717 907.4538 62.5181 -77612.1814 6346.5427 0.0000 0.0000 16264.8757 -52481.0231 338.3501 135.4779 145.1949 240990.2116 ENERGY: 263 406.5931 1120.2283 908.6799 62.4612 -77595.9267 6323.0521 0.0000 0.0000 16292.1984 -52482.7137 338.9185 170.8753 183.6166 240990.2116 ENERGY: 264 402.1950 1129.0238 909.1108 63.5058 -77573.1223 6302.2060 0.0000 0.0000 16285.1540 -52481.9271 338.7719 212.8807 227.2998 240990.2116 ENERGY: 265 403.0048 1155.3108 908.6458 65.2800 -77550.8594 6284.9628 0.0000 0.0000 16254.1349 -52479.5201 338.1267 248.4270 261.7554 240990.2116 ENERGY: 266 399.3748 1179.5926 907.5323 67.1708 -77534.5861 6271.1317 0.0000 0.0000 16231.6325 -52478.1514 337.6585 269.9944 280.5472 240990.2116 ENERGY: 267 387.6901 1188.0673 906.2443 68.7372 -77526.9417 6260.6502 0.0000 0.0000 16236.5616 -52478.9909 337.7611 274.3407 282.5697 240990.2116 ENERGY: 268 375.8791 1183.2625 905.0466 69.7293 -77527.0000 6254.0751 0.0000 0.0000 16258.4971 -52480.5103 338.2174 262.3742 270.1558 240990.2116 ENERGY: 269 370.9485 1175.4302 903.6985 69.9795 -77530.4647 6252.2150 0.0000 0.0000 16277.2493 -52480.9438 338.6075 242.3622 250.9159 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 369.0709 1170.0437 901.7104 69.3818 -77531.1608 6255.0311 0.0000 0.0000 16285.1707 -52480.7522 338.7723 226.4794 235.9751 240990.2116 ENERGY: 271 363.9577 1166.8591 898.8987 67.9992 -77523.1861 6260.6823 0.0000 0.0000 16283.8055 -52480.9838 338.7439 221.8320 232.7289 240990.2116 ENERGY: 272 359.6804 1164.1846 895.6766 66.2522 -77504.1067 6265.8770 0.0000 0.0000 16271.1901 -52481.2459 338.4814 226.0771 237.8311 240990.2116 ENERGY: 273 366.2861 1159.0105 892.8997 64.9445 -77476.7619 6267.6869 0.0000 0.0000 16245.3040 -52480.6303 337.9429 229.2969 240.9043 240990.2116 ENERGY: 274 383.4295 1148.8291 891.5665 64.9567 -77448.2334 6265.5801 0.0000 0.0000 16214.3283 -52479.5433 337.2986 223.9365 234.6782 240990.2116 ENERGY: 275 396.7261 1137.1915 892.3779 66.7205 -77426.2516 6261.3484 0.0000 0.0000 16192.8502 -52479.0370 336.8518 210.4796 220.5792 240990.2116 ENERGY: 276 394.1938 1131.8309 895.2599 69.8566 -77415.8620 6257.5302 0.0000 0.0000 16187.6457 -52479.5449 336.7435 193.5636 203.5052 240990.2116 ENERGY: 277 381.4550 1135.2268 899.4094 73.3749 -77417.2893 6256.3328 0.0000 0.0000 16190.9521 -52480.5384 336.8123 176.2788 185.7544 240990.2116 ENERGY: 278 374.6618 1142.6289 903.8419 76.2362 -77425.8214 6259.1812 0.0000 0.0000 16188.2673 -52481.0042 336.7564 159.7758 168.9669 240990.2116 ENERGY: 279 380.0436 1147.8143 907.9307 77.7147 -77433.5214 6266.0953 0.0000 0.0000 16173.5143 -52480.4084 336.4495 150.5319 160.0561 240990.2116 TIMING: 280 CPU: 49.7093, 0.109705/step Wall: 49.7093, 0.109705/step, 0.00670419 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 387.9087 1145.7795 911.5339 77.4898 -77432.9868 6275.7908 0.0000 0.0000 16154.8435 -52479.6407 336.0611 160.1432 170.5093 240990.2116 ENERGY: 281 388.4045 1135.0119 914.6247 75.6579 -77421.6169 6286.2558 0.0000 0.0000 16141.8439 -52479.8183 335.7907 194.9641 206.1294 240990.2116 ENERGY: 282 385.0204 1121.7375 916.9230 72.6251 -77403.5184 6295.1657 0.0000 0.0000 16131.5533 -52480.4934 335.5766 247.5646 258.7094 240990.2116 ENERGY: 283 386.8733 1116.7729 918.0501 68.9357 -77386.9695 6300.7199 0.0000 0.0000 16115.4097 -52480.2078 335.2408 301.0587 311.2945 240990.2116 ENERGY: 284 393.0056 1124.0566 917.9755 65.1936 -77379.7094 6302.8325 0.0000 0.0000 16097.8359 -52478.8096 334.8752 342.1485 350.7923 240990.2116 ENERGY: 285 392.5184 1136.4173 917.1463 62.0407 -77385.4248 6302.6347 0.0000 0.0000 16096.5017 -52478.1655 334.8475 365.3942 372.4445 240990.2116 ENERGY: 286 380.6790 1146.6352 916.0387 60.0697 -77402.6677 6301.2250 0.0000 0.0000 16118.5057 -52479.5144 335.3052 367.8431 374.5419 240990.2116 ENERGY: 287 368.0522 1156.6792 914.8167 59.6042 -77425.3280 6298.8442 0.0000 0.0000 16146.0574 -52481.2740 335.8784 347.0937 354.6456 240990.2116 ENERGY: 288 368.6681 1170.4836 913.4707 60.4930 -77444.8110 6294.6839 0.0000 0.0000 16155.6344 -52481.3774 336.0776 303.8204 312.8738 240990.2116 ENERGY: 289 382.3215 1183.7335 912.0138 62.1621 -77452.8238 6287.5123 0.0000 0.0000 16144.9616 -52480.1191 335.8556 248.1058 258.1993 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 395.0423 1188.8363 910.5084 63.8892 -77445.1143 6277.2898 0.0000 0.0000 16130.1018 -52479.4465 335.5465 196.0979 207.0991 240990.2116 ENERGY: 291 396.9264 1186.0815 909.0541 65.1433 -77424.0517 6265.8016 0.0000 0.0000 16121.1367 -52479.9081 335.3600 161.2094 173.4657 240990.2116 ENERGY: 292 393.1248 1182.1702 907.7922 65.8520 -77397.9858 6254.7122 0.0000 0.0000 16114.1628 -52480.1716 335.2149 145.3904 158.3971 240990.2116 ENERGY: 293 394.7228 1179.9816 906.7959 66.3630 -77378.0426 6244.0226 0.0000 0.0000 16106.6666 -52479.4902 335.0589 138.6812 150.6924 240990.2116 ENERGY: 294 404.1655 1177.0369 905.8807 67.0982 -77373.6257 6233.0277 0.0000 0.0000 16107.6631 -52478.7536 335.0797 127.8061 137.4512 240990.2116 ENERGY: 295 414.6658 1173.0401 904.6236 68.2682 -77388.3807 6221.7025 0.0000 0.0000 16127.0862 -52478.9943 335.4837 103.4286 110.8807 240990.2116 ENERGY: 296 420.6525 1171.2048 902.8589 69.8424 -77417.8773 6210.5937 0.0000 0.0000 16162.7463 -52479.9788 336.2255 62.5429 68.9264 240990.2116 ENERGY: 297 422.3533 1173.5445 901.1198 71.6337 -77451.4687 6200.4302 0.0000 0.0000 16201.3461 -52481.0411 337.0285 7.9656 14.7889 240990.2116 ENERGY: 298 420.3010 1181.0159 900.3096 73.3749 -77476.8073 6192.5780 0.0000 0.0000 16227.4818 -52481.7461 337.5722 -49.8973 -41.1598 240990.2116 ENERGY: 299 412.0152 1194.7313 900.8825 74.7632 -77484.4118 6188.8485 0.0000 0.0000 16231.3476 -52481.8234 337.6526 -94.6867 -83.3257 240990.2116 TIMING: 300 CPU: 51.9231, 0.110691/step Wall: 51.9231, 0.110691/step, 0.00614951 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 397.8889 1211.5332 902.3593 75.4535 -77471.1336 6190.5015 0.0000 0.0000 16212.0117 -52481.3855 337.2504 -112.6490 -98.8617 240990.2116 ENERGY: 301 385.9472 1222.5977 903.6875 75.1178 -77440.9899 6197.8387 0.0000 0.0000 16174.9966 -52480.8044 336.4804 -98.7685 -84.0682 240990.2116 ENERGY: 302 384.8856 1221.1298 904.1543 73.6881 -77402.7271 6210.1178 0.0000 0.0000 16128.7807 -52479.9708 335.5190 -57.7910 -43.7178 240990.2116 ENERGY: 303 392.8215 1208.0156 903.9242 71.5565 -77366.3834 6224.9966 0.0000 0.0000 16086.2191 -52478.8498 334.6336 0.3750 12.6889 240990.2116 ENERGY: 304 397.9103 1189.7994 903.7692 69.4370 -77341.1110 6239.2001 0.0000 0.0000 16062.5876 -52478.4074 334.1420 63.2228 73.4243 240990.2116 ENERGY: 305 392.4024 1175.5354 904.3094 67.9700 -77333.5014 6250.5735 0.0000 0.0000 16063.5771 -52479.1337 334.1626 117.2655 125.8822 240990.2116 ENERGY: 306 382.4594 1172.5577 905.4405 67.4142 -77346.0827 6258.3121 0.0000 0.0000 16079.9402 -52479.9587 334.5030 149.2502 157.1102 240990.2116 ENERGY: 307 379.8081 1179.2667 906.5479 67.5819 -77376.0178 6261.6882 0.0000 0.0000 16101.3677 -52479.7573 334.9487 151.2343 158.5985 240990.2116 ENERGY: 308 385.8485 1183.9096 907.0844 67.9264 -77414.9305 6260.7196 0.0000 0.0000 16130.2130 -52479.2290 335.5488 127.2937 134.1816 240990.2116 ENERGY: 309 390.2435 1176.0691 906.8565 67.7749 -77451.0288 6257.1885 0.0000 0.0000 16173.1745 -52479.7219 336.4425 93.0416 100.3014 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 385.9746 1158.5749 905.9990 66.7747 -77474.3844 6252.8064 0.0000 0.0000 16222.8416 -52481.4131 337.4757 63.7766 72.5825 240990.2116 ENERGY: 311 379.3289 1144.4950 904.8131 65.2963 -77480.8928 6248.3340 0.0000 0.0000 16255.7976 -52482.8279 338.1612 46.3281 56.8149 240990.2116 ENERGY: 312 381.0060 1143.7184 903.7826 64.2786 -77472.5629 6244.9220 0.0000 0.0000 16252.3437 -52482.5115 338.0894 40.3215 52.3789 240990.2116 ENERGY: 313 391.6890 1153.2245 903.4152 64.4823 -77454.8778 6244.1707 0.0000 0.0000 16217.3404 -52480.5556 337.3612 46.9197 59.4100 240990.2116 ENERGY: 314 402.2305 1159.2109 903.8162 65.9005 -77434.8324 6246.7323 0.0000 0.0000 16178.2275 -52478.7147 336.5476 66.3423 78.0983 240990.2116 ENERGY: 315 406.5304 1149.5065 904.5372 67.9937 -77419.5371 6251.9100 0.0000 0.0000 16160.4726 -52478.5867 336.1782 92.8931 103.2887 240990.2116 ENERGY: 316 407.8053 1126.9622 904.8379 70.4063 -77414.4450 6258.3353 0.0000 0.0000 16166.2015 -52479.8965 336.2974 114.6227 124.1370 240990.2116 ENERGY: 317 410.4816 1109.6374 904.2069 73.2914 -77421.9150 6265.2739 0.0000 0.0000 16178.1557 -52480.8680 336.5461 121.9451 131.7658 240990.2116 ENERGY: 318 411.4328 1112.6549 902.7126 76.9778 -77440.5392 6273.2856 0.0000 0.0000 16182.9411 -52480.5344 336.6456 116.1790 126.6813 240990.2116 ENERGY: 319 404.7899 1131.7882 900.7231 81.4171 -77465.6956 6283.2848 0.0000 0.0000 16183.8054 -52479.8871 336.6636 106.0631 116.2567 240990.2116 TIMING: 320 CPU: 54.1302, 0.110352/step Wall: 54.1302, 0.110352/step, 0.00551761 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 393.8630 1149.7638 898.6707 85.8614 -77491.4672 6294.8609 0.0000 0.0000 16188.2779 -52480.1695 336.7567 96.7400 105.3874 240990.2116 ENERGY: 321 391.2938 1155.3727 897.2554 89.0194 -77512.3543 6305.7223 0.0000 0.0000 16192.7303 -52480.9604 336.8493 86.1586 93.2407 240990.2116 ENERGY: 322 403.8164 1151.2742 897.3160 89.7107 -77524.4005 6313.9163 0.0000 0.0000 16187.3421 -52481.0248 336.7372 73.4882 80.1888 240990.2116 ENERGY: 323 421.5160 1145.9310 899.2126 87.4915 -77525.7590 6319.6902 0.0000 0.0000 16171.5570 -52480.3607 336.4088 65.1894 73.1137 240990.2116 ENERGY: 324 428.1624 1144.7087 902.3191 82.6854 -77516.9724 6324.5208 0.0000 0.0000 16154.5729 -52480.0031 336.0555 69.5137 79.3330 240990.2116 ENERGY: 325 419.9407 1148.2653 905.1804 76.1269 -77500.7861 6328.5866 0.0000 0.0000 16142.5634 -52480.1229 335.8057 84.4592 95.6586 240990.2116 ENERGY: 326 407.3276 1153.1369 906.3824 69.1174 -77481.4716 6330.1649 0.0000 0.0000 16135.3171 -52480.0254 335.6549 96.4521 108.2502 240990.2116 ENERGY: 327 399.4955 1152.8687 905.5769 63.2538 -77463.4147 6328.0499 0.0000 0.0000 16134.5166 -52479.6534 335.6383 93.7399 105.4233 240990.2116 ENERGY: 328 394.9790 1143.6285 903.6540 59.7820 -77449.5450 6323.2603 0.0000 0.0000 16144.3447 -52479.8966 335.8427 74.9385 86.3937 240990.2116 ENERGY: 329 390.1736 1130.2476 901.7454 59.0160 -77440.3901 6317.7412 0.0000 0.0000 16160.4129 -52481.0534 336.1770 44.6996 56.1544 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 389.6649 1123.1614 900.2764 60.3818 -77434.5190 6312.5001 0.0000 0.0000 16166.4697 -52482.0646 336.3030 6.4246 17.9034 240990.2116 ENERGY: 331 400.8022 1128.2269 899.0081 62.8563 -77429.5768 6307.8598 0.0000 0.0000 16149.2237 -52481.5999 335.9442 -35.9522 -25.1521 240990.2116 ENERGY: 332 419.7589 1141.8323 897.4488 65.2999 -77422.9961 6303.3163 0.0000 0.0000 16115.4401 -52479.8998 335.2415 -75.1006 -65.7196 240990.2116 ENERGY: 333 431.0908 1155.4170 895.0618 66.6312 -77412.6412 6297.3501 0.0000 0.0000 16088.3567 -52478.7338 334.6780 -101.7657 -93.4655 240990.2116 ENERGY: 334 425.4619 1162.3256 891.4359 66.1615 -77397.9476 6289.2774 0.0000 0.0000 16084.0179 -52479.2673 334.5878 -108.3936 -100.5481 240990.2116 ENERGY: 335 412.6321 1161.8239 886.5470 64.1138 -77380.9449 6280.2823 0.0000 0.0000 16094.8844 -52480.6613 334.8138 -95.8097 -87.3788 240990.2116 ENERGY: 336 410.0111 1158.4792 880.8286 61.7431 -77365.1466 6271.2879 0.0000 0.0000 16101.7619 -52481.0348 334.9569 -71.4093 -61.7236 240990.2116 ENERGY: 337 420.8322 1156.7388 875.0668 60.6744 -77353.6521 6261.3917 0.0000 0.0000 16098.9042 -52480.0440 334.8975 -42.3779 -31.3505 240990.2116 ENERGY: 338 431.4116 1156.6232 870.2717 61.9321 -77347.8784 6249.0840 0.0000 0.0000 16099.4040 -52479.1518 334.9079 -10.9380 0.5990 240990.2116 ENERGY: 339 430.3035 1156.4415 867.2378 65.4170 -77347.7728 6233.6284 0.0000 0.0000 16115.0116 -52479.7331 335.2325 19.6611 30.9874 240990.2116 TIMING: 340 CPU: 56.3151, 0.109245/step Wall: 56.3151, 0.109245/step, 0.00485534 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 422.2664 1158.8267 866.0694 70.1315 -77351.5456 6214.5735 0.0000 0.0000 16138.5923 -52481.0859 335.7231 41.2206 51.9305 240990.2116 ENERGY: 341 419.1437 1169.5767 866.0859 74.7285 -77355.4396 6191.4967 0.0000 0.0000 16152.9492 -52481.4589 336.0217 44.5980 55.0088 240990.2116 ENERGY: 342 422.5030 1187.9391 866.1617 77.7844 -77354.2900 6165.2880 0.0000 0.0000 16154.3599 -52480.2540 336.0511 30.2286 40.7141 240990.2116 ENERGY: 343 422.5439 1202.1151 865.3835 78.0838 -77343.8664 6137.4264 0.0000 0.0000 16159.2619 -52479.0519 336.1531 6.3259 16.2931 240990.2116 ENERGY: 344 413.7701 1200.4383 863.5532 75.4972 -77323.5349 6108.3370 0.0000 0.0000 16182.2241 -52479.7150 336.6307 -24.6302 -15.7446 240990.2116 ENERGY: 345 404.6714 1185.8860 861.2805 71.5227 -77297.1650 6079.2029 0.0000 0.0000 16213.1141 -52481.4875 337.2733 -68.1868 -59.9825 240990.2116 ENERGY: 346 407.1663 1174.1205 859.5826 68.3354 -77271.5091 6052.6916 0.0000 0.0000 16227.5988 -52482.0138 337.5746 -129.0302 -120.4663 240990.2116 ENERGY: 347 420.3100 1177.8381 859.1757 67.2363 -77252.8541 6030.1954 0.0000 0.0000 16217.2893 -52480.8093 337.3602 -204.4528 -194.6282 240990.2116 ENERGY: 348 431.1144 1195.6092 860.1198 68.0275 -77244.4528 6012.1129 0.0000 0.0000 16198.1241 -52479.3450 336.9615 -282.5247 -271.5255 240990.2116 ENERGY: 349 431.0076 1213.5398 862.0188 69.5304 -77246.3114 5999.5136 0.0000 0.0000 16191.8716 -52478.8296 336.8314 -347.7138 -337.2924 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 425.0675 1217.4816 864.3101 70.4766 -77255.9151 5992.4083 0.0000 0.0000 16206.6182 -52479.5528 337.1382 -393.6783 -384.8539 240990.2116 ENERGY: 351 422.4345 1206.3350 866.4585 70.0455 -77267.8007 5988.9854 0.0000 0.0000 16232.8418 -52480.7000 337.6837 -421.1390 -413.2570 240990.2116 ENERGY: 352 422.8529 1192.3420 867.9487 68.0649 -77274.5135 5987.8266 0.0000 0.0000 16254.0990 -52481.3794 338.1259 -429.3152 -420.0900 240990.2116 ENERGY: 353 418.6873 1186.9173 868.3030 65.1816 -77269.4536 5989.2525 0.0000 0.0000 16259.7191 -52481.3928 338.2428 -412.8138 -401.0894 240990.2116 ENERGY: 354 408.6092 1188.4775 867.5721 62.7138 -77250.1906 5993.6452 0.0000 0.0000 16248.0087 -52481.1641 337.9992 -372.0260 -358.5274 240990.2116 ENERGY: 355 401.9054 1186.3535 866.6507 61.8443 -77219.6810 6000.2600 0.0000 0.0000 16221.9679 -52480.6991 337.4575 -316.7922 -303.4724 240990.2116 ENERGY: 356 406.1197 1173.8441 866.6385 62.7961 -77184.9887 6007.3847 0.0000 0.0000 16188.4164 -52479.7891 336.7595 -260.6915 -248.9265 240990.2116 ENERGY: 357 415.8162 1154.8581 867.9413 64.8201 -77154.6972 6012.5434 0.0000 0.0000 16159.8417 -52478.8762 336.1651 -212.8551 -202.7703 240990.2116 ENERGY: 358 419.3935 1139.3090 870.0178 66.8375 -77136.6469 6013.4936 0.0000 0.0000 16148.9914 -52478.6040 335.9394 -176.0539 -167.1959 240990.2116 ENERGY: 359 414.4893 1132.6536 871.8926 68.0106 -77135.9748 6010.0216 0.0000 0.0000 16159.8686 -52479.0384 336.1657 -150.6763 -142.5551 240990.2116 TIMING: 360 CPU: 58.4909, 0.108788/step Wall: 58.4909, 0.108788/step, 0.00423065 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 409.9917 1130.9649 872.9980 67.9661 -77152.7100 6004.2101 0.0000 0.0000 16186.9560 -52479.6231 336.7292 -136.4791 -128.9746 240990.2116 ENERGY: 361 412.3055 1127.2331 873.5716 66.8860 -77180.9373 5998.7238 0.0000 0.0000 16222.1471 -52480.0703 337.4612 -132.3190 -124.9472 240990.2116 ENERGY: 362 415.7258 1120.4401 874.2841 65.4082 -77210.8609 5995.5028 0.0000 0.0000 16258.8901 -52480.6098 338.2256 -134.1043 -125.6149 240990.2116 ENERGY: 363 410.4814 1115.6819 875.6633 64.2388 -77233.4164 5996.2883 0.0000 0.0000 16289.6962 -52481.3665 338.8664 -135.7024 -125.2265 240990.2116 ENERGY: 364 397.0943 1115.5043 877.8436 63.8157 -77243.9034 6002.7936 0.0000 0.0000 16305.0292 -52481.8227 339.1854 -133.7720 -121.6820 240990.2116 ENERGY: 365 387.0146 1115.8589 880.7470 64.2168 -77243.2000 6015.2279 0.0000 0.0000 16298.4755 -52481.6594 339.0490 -131.0005 -118.4062 240990.2116 ENERGY: 366 388.5793 1113.6274 884.3520 65.1896 -77236.4140 6031.9167 0.0000 0.0000 16271.8264 -52480.9226 338.4947 -130.7201 -118.6171 240990.2116 ENERGY: 367 397.0703 1113.4045 888.5024 66.2923 -77230.9538 6050.2886 0.0000 0.0000 16235.5604 -52479.8355 337.7403 -132.1698 -120.5956 240990.2116 ENERGY: 368 401.4117 1121.2733 892.5074 67.1776 -77234.5509 6067.8503 0.0000 0.0000 16205.4301 -52478.9005 337.1135 -130.6605 -120.2550 240990.2116 ENERGY: 369 398.0239 1134.9445 895.2045 67.7657 -77252.9578 6083.7342 0.0000 0.0000 16194.4900 -52478.7950 336.8859 -122.9657 -114.7737 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 394.0451 1146.4440 895.5941 68.0981 -77287.5168 6099.4421 0.0000 0.0000 16204.4324 -52479.4611 337.0927 -107.8107 -102.2672 240990.2116 ENERGY: 371 396.6419 1151.4181 893.5305 68.1785 -77334.0388 6117.1563 0.0000 0.0000 16227.0360 -52480.0775 337.5629 -83.8696 -79.7032 240990.2116 ENERGY: 372 402.7858 1151.1256 890.0383 68.1223 -77384.0582 6137.6770 0.0000 0.0000 16253.8676 -52480.4416 338.1211 -47.5020 -42.7540 240990.2116 ENERGY: 373 402.6929 1150.0994 886.9236 68.2753 -77427.8493 6160.0909 0.0000 0.0000 16278.5550 -52481.2123 338.6347 3.7126 11.2064 240990.2116 ENERGY: 374 392.3520 1153.2465 885.8410 68.8940 -77456.8637 6183.4629 0.0000 0.0000 16290.8981 -52482.1692 338.8914 69.9536 81.4602 240990.2116 ENERGY: 375 379.1183 1161.7666 887.4251 69.7601 -77465.9800 6207.0675 0.0000 0.0000 16278.3394 -52482.5030 338.6302 146.5591 161.6456 240990.2116 ENERGY: 376 373.3385 1171.5465 890.7938 70.2422 -77454.4235 6229.5949 0.0000 0.0000 16237.2728 -52481.6349 337.7759 225.9675 242.8314 240990.2116 ENERGY: 377 376.5138 1176.9244 893.9925 69.7408 -77426.9688 6249.5537 0.0000 0.0000 16180.1961 -52480.0476 336.5885 301.7857 318.0990 240990.2116 ENERGY: 378 380.3755 1176.4782 895.2949 68.1150 -77393.9210 6265.9200 0.0000 0.0000 16128.8159 -52478.9215 335.5197 369.3189 383.2746 240990.2116 ENERGY: 379 377.4601 1174.7540 894.2337 65.7824 -77367.7830 6278.0539 0.0000 0.0000 16098.5903 -52478.9087 334.8909 422.6728 433.2894 240990.2116 TIMING: 380 CPU: 60.6882, 0.109866/step Wall: 60.6882, 0.109866/step, 0.00366219 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 370.0520 1178.2875 891.6138 63.4862 -77358.1250 6285.8127 0.0000 0.0000 16089.1488 -52479.7239 334.6945 452.8114 460.4632 240990.2116 ENERGY: 381 366.9711 1189.7785 888.8704 61.9312 -77367.5382 6290.1355 0.0000 0.0000 16089.6142 -52480.2373 334.7042 453.6958 459.8612 240990.2116 ENERGY: 382 372.6836 1204.5629 887.2738 61.4644 -77392.0898 6292.8418 0.0000 0.0000 16093.4037 -52479.8596 334.7830 428.7104 434.9528 240990.2116 ENERGY: 383 382.0993 1212.4127 887.1461 61.9101 -77424.4289 6295.4578 0.0000 0.0000 16106.1097 -52479.2933 335.0474 390.2032 397.5026 240990.2116 ENERGY: 384 387.1135 1205.4679 887.6347 62.6677 -77456.9420 6298.6201 0.0000 0.0000 16135.6390 -52479.7991 335.6616 352.0654 360.9142 240990.2116 ENERGY: 385 386.6339 1186.7457 887.4696 63.0873 -77483.1886 6302.9526 0.0000 0.0000 16174.7903 -52481.5092 336.4761 322.9093 333.6194 240990.2116 ENERGY: 386 387.4947 1169.2548 885.8918 62.8961 -77497.9183 6309.5105 0.0000 0.0000 16199.9791 -52482.8913 337.0001 304.6583 317.6675 240990.2116 ENERGY: 387 395.0802 1163.4023 882.8960 62.3560 -77497.1492 6318.4394 0.0000 0.0000 16192.4276 -52482.5477 336.8430 296.9093 311.5454 240990.2116 ENERGY: 388 405.7295 1166.1381 879.0938 62.0049 -77479.4369 6328.6896 0.0000 0.0000 16156.8538 -52480.9273 336.1030 299.1376 313.8638 240990.2116 ENERGY: 389 410.5951 1165.2658 875.5607 62.1550 -77447.1751 6338.2237 0.0000 0.0000 16115.6855 -52479.6893 335.2466 309.6056 322.8439 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 405.7066 1154.6940 873.5558 62.5698 -77407.4332 6344.8581 0.0000 0.0000 16086.2327 -52479.8162 334.6339 322.3019 333.5206 240990.2116 ENERGY: 391 395.7128 1142.8000 874.0071 62.6675 -77371.2772 6348.3499 0.0000 0.0000 16067.2981 -52480.4418 334.2400 329.2135 339.1450 240990.2116 ENERGY: 392 388.0379 1143.7232 876.8747 62.0525 -77350.9588 6350.2150 0.0000 0.0000 16049.7807 -52480.2748 333.8756 324.8922 333.9472 240990.2116 ENERGY: 393 385.7744 1160.9560 880.7795 60.8111 -77355.2697 6351.9364 0.0000 0.0000 16036.0439 -52478.9684 333.5898 308.7701 316.8291 240990.2116 ENERGY: 394 386.8489 1181.0244 883.6034 59.4197 -77385.6084 6353.0292 0.0000 0.0000 16043.6895 -52477.9934 333.7489 284.6335 290.5709 240990.2116 ENERGY: 395 387.9854 1187.3726 884.0797 58.4984 -77434.4797 6352.3176 0.0000 0.0000 16085.1780 -52479.0480 334.6119 257.4473 261.5374 240990.2116 ENERGY: 396 387.6298 1179.2265 882.8745 58.5744 -77487.5491 6350.9382 0.0000 0.0000 16146.8414 -52481.4643 335.8947 236.1398 241.0616 240990.2116 ENERGY: 397 385.8866 1171.5197 881.9744 59.8892 -77529.2626 6350.0606 0.0000 0.0000 16196.7160 -52483.2160 336.9322 229.9499 238.4756 240990.2116 ENERGY: 398 384.0164 1177.0748 883.0868 62.2144 -77548.7089 6347.7622 0.0000 0.0000 16211.2725 -52483.2818 337.2350 241.6104 254.0310 240990.2116 ENERGY: 399 384.8591 1193.6937 886.4749 64.8204 -77543.0690 6341.2249 0.0000 0.0000 16189.7734 -52482.2224 336.7878 266.6678 280.7696 240990.2116 TIMING: 400 CPU: 62.9021, 0.110696/step Wall: 62.9021, 0.110696/step, 0.0030749 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 392.0355 1209.2206 891.0397 66.8167 -77517.6856 6330.0063 0.0000 0.0000 16147.5543 -52481.0126 335.9095 296.7773 310.1449 240990.2116 ENERGY: 401 406.4208 1215.3324 895.2045 67.6250 -77483.1742 6315.6114 0.0000 0.0000 16102.8607 -52480.1194 334.9798 323.2061 334.4852 240990.2116 ENERGY: 402 423.0371 1213.7124 897.6936 67.1950 -77451.1908 6300.8724 0.0000 0.0000 16069.1210 -52479.5593 334.2779 339.1290 348.8536 240990.2116 ENERGY: 403 433.4502 1210.3054 897.7832 65.9627 -77429.8329 6289.0978 0.0000 0.0000 16053.8442 -52479.3894 333.9601 342.1778 351.2170 240990.2116 ENERGY: 404 433.2196 1208.4232 895.3955 64.6080 -77420.8718 6281.5953 0.0000 0.0000 16057.7791 -52479.8512 334.0420 329.8612 338.7963 240990.2116 ENERGY: 405 426.1390 1207.4717 891.4456 63.6574 -77419.9545 6277.0958 0.0000 0.0000 16073.5257 -52480.6194 334.3695 298.5761 307.9948 240990.2116 ENERGY: 406 419.3757 1204.3950 887.7611 63.2525 -77419.5921 6273.5666 0.0000 0.0000 16090.1014 -52481.1397 334.7143 248.8110 259.3051 240990.2116 ENERGY: 407 415.4631 1197.6782 885.9994 63.2983 -77413.6253 6270.3582 0.0000 0.0000 16099.5306 -52481.2975 334.9105 188.2454 200.3207 240990.2116 ENERGY: 408 411.1941 1189.6723 886.4927 63.7353 -77399.7348 6268.0590 0.0000 0.0000 16099.4831 -52481.0983 334.9095 128.8668 142.5372 240990.2116 ENERGY: 409 403.9978 1182.9237 888.2827 64.5965 -77379.8147 6266.4536 0.0000 0.0000 16092.8200 -52480.7404 334.7709 79.7036 93.6101 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 397.0945 1176.9270 890.0872 65.8157 -77359.0400 6263.9946 0.0000 0.0000 16084.5496 -52480.5715 334.5989 41.9163 54.3720 240990.2116 ENERGY: 411 396.7927 1171.2064 891.0983 67.0379 -77343.8334 6259.4102 0.0000 0.0000 16077.6689 -52480.6191 334.4557 13.0620 22.9325 240990.2116 ENERGY: 412 405.1215 1168.8033 891.2896 67.7085 -77339.0669 6253.1260 0.0000 0.0000 16072.4798 -52480.5382 334.3478 -7.5962 0.4230 240990.2116 ENERGY: 413 416.8232 1173.1925 891.3931 67.4805 -77345.9754 6246.3747 0.0000 0.0000 16070.5089 -52480.2024 334.3068 -16.2418 -8.9398 240990.2116 ENERGY: 414 424.6230 1182.4866 892.3932 66.5888 -77361.9521 6239.5516 0.0000 0.0000 16076.2925 -52480.0164 334.4271 -9.9248 -2.5249 240990.2116 ENERGY: 415 426.7928 1190.2806 894.7260 65.7517 -77382.1338 6232.7140 0.0000 0.0000 16091.2516 -52480.6171 334.7383 9.2807 17.2211 240990.2116 ENERGY: 416 428.3040 1193.4243 897.9110 65.6293 -77400.8718 6226.9877 0.0000 0.0000 16107.0803 -52481.5352 335.0675 36.0673 45.1334 240990.2116 ENERGY: 417 434.1828 1195.1668 900.8513 66.2838 -77413.7264 6223.5504 0.0000 0.0000 16112.0361 -52481.6552 335.1706 65.1187 75.6712 240990.2116 ENERGY: 418 442.6844 1199.0418 902.5273 67.0909 -77419.0207 6222.2414 0.0000 0.0000 16104.5007 -52480.9342 335.0139 92.8903 104.9550 240990.2116 ENERGY: 419 446.5311 1205.1723 902.6966 67.1768 -77418.3390 6222.4198 0.0000 0.0000 16094.0326 -52480.3098 334.7961 118.7743 131.8725 240990.2116 TIMING: 420 CPU: 65.1545, 0.112619/step Wall: 65.1545, 0.112619/step, 0.00250265 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 440.9302 1213.5659 902.0887 65.9874 -77416.1880 6223.9905 0.0000 0.0000 16089.2881 -52480.3372 334.6974 142.0331 155.7725 240990.2116 ENERGY: 421 428.7629 1225.4558 902.0208 63.6219 -77418.1611 6227.0660 0.0000 0.0000 16090.6572 -52480.5765 334.7259 159.6250 173.0915 240990.2116 ENERGY: 422 417.3936 1238.6305 903.6808 60.8852 -77428.2611 6231.3785 0.0000 0.0000 16095.9568 -52480.3357 334.8362 166.0882 177.7929 240990.2116 ENERGY: 423 411.8916 1245.1149 907.1891 58.9785 -77447.3293 6234.9876 0.0000 0.0000 16109.4297 -52479.7380 335.1164 154.8743 163.0781 240990.2116 ENERGY: 424 412.0866 1239.1977 911.2292 58.8109 -77473.0428 6233.7177 0.0000 0.0000 16137.8168 -52480.1840 335.7069 118.9150 123.2142 240990.2116 ENERGY: 425 414.6558 1226.4671 913.8770 60.4750 -77500.3083 6228.2069 0.0000 0.0000 16175.4602 -52481.1663 336.4900 62.7687 65.7765 240990.2116 ENERGY: 426 416.0517 1216.8781 913.8281 63.4008 -77522.0963 6221.9285 0.0000 0.0000 16208.4012 -52481.6080 337.1753 0.8452 5.1732 240990.2116 ENERGY: 427 413.6307 1212.7401 911.0685 66.8790 -77531.8211 6216.9226 0.0000 0.0000 16229.2462 -52481.3340 337.6089 -54.2735 -46.7803 240990.2116 ENERGY: 428 406.7556 1207.6792 906.7668 70.3318 -77526.5374 6213.2274 0.0000 0.0000 16240.9937 -52480.7830 337.8533 -93.6574 -83.1265 240990.2116 ENERGY: 429 398.8026 1194.5913 902.7288 73.2154 -77508.8624 6208.1704 0.0000 0.0000 16250.7049 -52480.6490 338.0553 -116.6451 -104.1114 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 396.6960 1173.9645 900.7168 74.9024 -77486.1667 6198.6555 0.0000 0.0000 16260.1716 -52481.0599 338.2522 -127.2213 -113.7353 240990.2116 ENERGY: 431 405.4220 1155.7065 901.6556 74.8721 -77467.5302 6184.6834 0.0000 0.0000 16263.8109 -52481.3795 338.3279 -128.0661 -113.6735 240990.2116 ENERGY: 432 422.0374 1151.2650 904.9444 73.0564 -77459.2078 6169.0775 0.0000 0.0000 16257.9625 -52480.8646 338.2063 -116.4501 -102.0349 240990.2116 ENERGY: 433 437.1245 1162.1829 908.5035 69.8793 -77461.9667 6154.0649 0.0000 0.0000 16250.3387 -52479.8729 338.0477 -91.8480 -79.0460 240990.2116 ENERGY: 434 443.6055 1177.9305 909.9512 66.1097 -77471.9937 6140.1680 0.0000 0.0000 16254.5960 -52479.6328 338.1362 -60.4635 -51.1697 240990.2116 ENERGY: 435 442.6970 1186.8658 908.0406 62.8801 -77483.4256 6128.0780 0.0000 0.0000 16274.2305 -52480.6336 338.5447 -33.5003 -27.7193 240990.2116 ENERGY: 436 439.6938 1188.2249 903.2403 61.4145 -77490.1488 6119.9491 0.0000 0.0000 16295.5835 -52482.0428 338.9889 -18.6138 -14.3014 240990.2116 ENERGY: 437 435.7419 1191.4275 897.3290 62.2445 -77486.1913 6117.9664 0.0000 0.0000 16298.7948 -52482.6872 339.0557 -15.9923 -9.9298 240990.2116 ENERGY: 438 427.1958 1203.5107 892.4268 64.7601 -77466.6007 6122.0576 0.0000 0.0000 16274.4615 -52482.1882 338.5495 -20.0506 -9.9443 240990.2116 ENERGY: 439 413.2858 1218.4769 889.8722 67.6581 -77429.8654 6129.7905 0.0000 0.0000 16229.6641 -52481.1177 337.6176 -24.2018 -10.1795 240990.2116 TIMING: 440 CPU: 67.3708, 0.110816/step Wall: 67.3708, 0.110816/step, 0.00184693 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 400.9066 1222.6830 889.5831 69.7840 -77380.6185 6137.7762 0.0000 0.0000 16179.4411 -52480.4444 336.5728 -25.4669 -9.5218 240990.2116 ENERGY: 441 398.5552 1211.5570 890.6115 70.6629 -77329.3528 6143.8082 0.0000 0.0000 16133.8571 -52480.3009 335.6246 -23.2910 -6.9015 240990.2116 ENERGY: 442 405.9938 1195.8252 892.0552 70.5066 -77288.7115 6148.5957 0.0000 0.0000 16095.7835 -52479.9515 334.8325 -12.6786 3.4933 240990.2116 ENERGY: 443 413.1024 1189.9553 893.2871 69.8505 -77268.8115 6153.7998 0.0000 0.0000 16069.6219 -52479.1946 334.2883 13.3914 29.1225 240990.2116 ENERGY: 444 410.3036 1198.3810 893.8354 69.1376 -77274.5082 6159.5855 0.0000 0.0000 16064.6210 -52478.6442 334.1843 57.0876 70.7186 240990.2116 ENERGY: 445 398.4346 1212.4028 893.3811 68.5418 -77304.8999 6165.9212 0.0000 0.0000 16087.3797 -52478.8387 334.6577 110.7867 120.3388 240990.2116 ENERGY: 446 387.1676 1217.8784 891.8674 68.0567 -77353.3934 6174.0515 0.0000 0.0000 16134.6037 -52479.7680 335.6401 162.2737 166.7106 240990.2116 ENERGY: 447 384.7850 1207.9060 889.5644 67.6871 -77408.9847 6185.4622 0.0000 0.0000 16192.3943 -52481.1857 336.8423 200.6548 201.4514 240990.2116 ENERGY: 448 390.5494 1189.9933 886.9487 67.5474 -77459.3224 6201.3616 0.0000 0.0000 16240.4972 -52482.4249 337.8430 223.6159 224.1397 240990.2116 ENERGY: 449 396.5886 1179.4011 884.5111 67.6980 -77494.9756 6222.6704 0.0000 0.0000 16261.3919 -52482.7144 338.2776 236.9941 241.4143 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 396.2150 1183.6947 882.6400 67.9412 -77512.0626 6248.0751 0.0000 0.0000 16251.7607 -52481.7359 338.0773 249.9163 259.6282 240990.2116 ENERGY: 451 389.8960 1193.7723 881.5286 68.0950 -77512.3607 6273.1652 0.0000 0.0000 16225.4573 -52480.4464 337.5301 265.4168 278.8897 240990.2116 ENERGY: 452 383.9099 1193.7939 881.1871 68.4533 -77500.5388 6293.2073 0.0000 0.0000 16199.6786 -52480.3086 336.9938 280.4630 295.4048 240990.2116 ENERGY: 453 384.5286 1181.0156 881.6344 69.5412 -77480.9471 6306.4889 0.0000 0.0000 16176.3816 -52481.3567 336.5092 291.5185 306.9585 240990.2116 ENERGY: 454 393.1664 1168.0911 883.1363 71.3506 -77456.0186 6314.8217 0.0000 0.0000 16143.7326 -52481.7199 335.8300 300.1492 315.9755 240990.2116 ENERGY: 455 405.2020 1164.5997 886.1599 73.1372 -77427.9219 6320.6327 0.0000 0.0000 16097.4840 -52480.7063 334.8679 309.7804 325.2268 240990.2116 ENERGY: 456 412.6719 1167.1156 890.8913 74.0312 -77400.1755 6324.9113 0.0000 0.0000 16051.1361 -52479.4181 333.9038 321.6240 334.7321 240990.2116 ENERGY: 457 409.9041 1168.8897 896.6968 73.6926 -77378.1597 6328.0505 0.0000 0.0000 16021.8179 -52479.1082 333.2939 331.9667 341.5570 240990.2116 ENERGY: 458 398.3338 1170.5954 902.2394 72.4092 -77367.1542 6330.1663 0.0000 0.0000 16013.6388 -52479.7713 333.1237 334.8535 341.5150 240990.2116 ENERGY: 459 385.4714 1177.9329 906.2262 70.7734 -77369.6322 6330.6643 0.0000 0.0000 16018.2151 -52480.3489 333.2189 327.4158 332.4580 240990.2116 TIMING: 460 CPU: 69.5937, 0.111144/step Wall: 69.5937, 0.111144/step, 0.00123493 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 378.5272 1191.2163 907.9036 69.4132 -77383.9078 6328.3943 0.0000 0.0000 16028.2546 -52480.1986 333.4278 312.5442 317.4023 240990.2116 ENERGY: 461 379.4244 1201.3722 907.1535 68.8826 -77404.6175 6322.0023 0.0000 0.0000 16045.9463 -52479.8363 333.7958 298.8266 304.2561 240990.2116 ENERGY: 462 385.8666 1198.2660 904.5960 69.4128 -77425.0711 6310.7456 0.0000 0.0000 16076.0013 -52480.1829 334.4210 295.3407 302.1610 240990.2116 ENERGY: 463 395.3161 1181.8861 901.2700 70.6130 -77439.2899 6294.9958 0.0000 0.0000 16113.9892 -52481.2197 335.2113 307.7883 316.9791 240990.2116 ENERGY: 464 406.0879 1163.5325 897.9206 71.6545 -77443.2281 6275.7424 0.0000 0.0000 16146.2728 -52482.0174 335.8828 335.3689 347.4324 240990.2116 ENERGY: 465 415.6010 1154.5616 894.8887 71.9021 -77435.1976 6253.7823 0.0000 0.0000 16162.6404 -52481.8215 336.2233 371.3097 384.9614 240990.2116 ENERGY: 466 420.7005 1154.7193 892.6336 71.2675 -77415.9352 6230.2190 0.0000 0.0000 16165.1503 -52481.2451 336.2755 404.2335 417.4586 240990.2116 ENERGY: 467 420.9382 1155.1169 891.7662 70.0268 -77388.0189 6208.2809 0.0000 0.0000 16160.7333 -52481.1565 336.1837 424.6216 435.8142 240990.2116 ENERGY: 468 419.2596 1151.6819 892.3927 68.5509 -77355.6249 6192.2743 0.0000 0.0000 16150.1099 -52481.3556 335.9627 426.4589 435.8408 240990.2116 ENERGY: 469 417.4918 1149.4904 893.7891 67.1774 -77323.9727 6184.7514 0.0000 0.0000 16130.2086 -52481.0640 335.5487 408.7774 417.6075 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 413.0445 1153.7788 894.8891 66.0759 -77298.0137 6185.4912 0.0000 0.0000 16104.4975 -52480.2368 335.0138 375.9760 385.1640 240990.2116 ENERGY: 471 403.1050 1161.9267 895.1069 65.1287 -77281.2527 6192.2275 0.0000 0.0000 16084.1306 -52479.6274 334.5901 335.1430 344.5283 240990.2116 ENERGY: 472 391.5782 1165.7970 894.7052 64.0292 -77275.5710 6201.9587 0.0000 0.0000 16077.7223 -52479.7804 334.4568 290.7565 299.8597 240990.2116 ENERGY: 473 388.1372 1160.3042 894.5139 62.6351 -77281.5491 6212.2888 0.0000 0.0000 16083.1999 -52480.4701 334.5708 244.6072 252.9416 240990.2116 ENERGY: 474 397.9737 1148.6267 895.4258 61.2517 -77298.5218 6222.9529 0.0000 0.0000 16091.4460 -52480.8449 334.7423 200.1645 208.4172 240990.2116 ENERGY: 475 414.1109 1137.3707 897.9817 60.4541 -77323.8911 6235.2772 0.0000 0.0000 16098.1959 -52480.5005 334.8827 167.1621 175.9526 240990.2116 ENERGY: 476 423.2503 1128.8606 902.0533 60.6510 -77352.5661 6249.5455 0.0000 0.0000 16107.7201 -52480.4854 335.0809 154.6048 164.1135 240990.2116 ENERGY: 477 419.7221 1123.2263 906.8522 61.9044 -77377.4782 6264.2407 0.0000 0.0000 16120.0436 -52481.4891 335.3372 163.8891 174.1091 240990.2116 ENERGY: 478 410.4536 1123.5274 911.4494 64.0577 -77392.0013 6277.7369 0.0000 0.0000 16122.3680 -52482.4084 335.3856 188.9689 200.0810 240990.2116 ENERGY: 479 404.5438 1131.9073 915.2161 66.8743 -77392.8266 6289.3120 0.0000 0.0000 16103.2534 -52481.7197 334.9879 223.5297 234.9375 240990.2116 TIMING: 480 CPU: 71.8135, 0.110992/step Wall: 71.8135, 0.110992/step, 0.000616621 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 401.5837 1142.4812 917.6005 70.0428 -77381.0960 6297.5486 0.0000 0.0000 16071.9381 -52479.9011 334.3365 263.3897 273.8682 240990.2116 ENERGY: 481 394.6050 1144.5887 917.9126 73.1362 -77361.1831 6299.8596 0.0000 0.0000 16052.0022 -52479.0788 333.9218 304.6685 313.3058 240990.2116 ENERGY: 482 382.6728 1136.0875 915.8975 75.6318 -77338.8363 6294.8912 0.0000 0.0000 16053.3908 -52480.2646 333.9507 341.3405 348.7218 240990.2116 ENERGY: 483 374.1168 1129.5558 912.4386 76.9899 -77319.6158 6284.9857 0.0000 0.0000 16059.7498 -52481.7793 334.0830 368.3608 376.7159 240990.2116 ENERGY: 484 375.3272 1139.4728 909.2678 76.8022 -77307.8031 6274.5056 0.0000 0.0000 16051.1290 -52481.2984 333.9036 386.0930 397.3099 240990.2116 ENERGY: 485 381.6960 1162.9254 907.7854 74.9882 -77305.5984 6265.0708 0.0000 0.0000 16033.8782 -52479.2543 333.5448 397.5294 410.8675 240990.2116 ENERGY: 486 384.4304 1180.0538 908.2241 71.9670 -77312.5290 6255.2777 0.0000 0.0000 16034.0660 -52478.5099 333.5487 402.6595 415.6113 240990.2116 ENERGY: 487 383.3657 1177.3111 909.9594 68.6649 -77324.8624 6244.4432 0.0000 0.0000 16060.9266 -52480.1915 334.1074 397.1898 408.6001 240990.2116 ENERGY: 488 386.3574 1162.0389 912.2874 66.0549 -77336.1159 6234.3027 0.0000 0.0000 16093.1001 -52481.9747 334.7767 377.9829 388.4967 240990.2116 ENERGY: 489 395.7188 1149.8761 914.7531 64.4056 -77339.9653 6226.6560 0.0000 0.0000 16106.6378 -52481.9178 335.0583 347.1532 357.6079 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 402.3628 1147.1314 917.1376 63.2328 -77333.1902 6221.4843 0.0000 0.0000 16100.9285 -52480.9128 334.9396 311.5003 321.9349 240990.2116 ENERGY: 491 397.5383 1151.2983 919.5254 62.1673 -77317.1955 6217.5450 0.0000 0.0000 16088.4016 -52480.7198 334.6790 276.1356 286.3961 240990.2116 ENERGY: 492 385.6222 1161.0304 922.2434 61.5345 -77297.3077 6213.4920 0.0000 0.0000 16072.1618 -52481.2233 334.3412 239.6608 249.6719 240990.2116 ENERGY: 493 379.1910 1176.4273 925.4082 61.8458 -77279.8505 6208.2510 0.0000 0.0000 16047.8703 -52480.8570 333.8358 197.6898 207.1675 240990.2116 ENERGY: 494 383.1736 1192.9281 928.4222 62.9773 -77269.6530 6201.1656 0.0000 0.0000 16021.2801 -52479.7060 333.2827 149.2762 157.8413 240990.2116 ENERGY: 495 390.1933 1203.6842 930.0371 64.2081 -77267.9907 6192.8473 0.0000 0.0000 16007.7324 -52479.2882 333.0009 100.5860 108.5520 240990.2116 ENERGY: 496 392.2830 1208.0406 929.0410 64.9350 -77272.5524 6185.0371 0.0000 0.0000 16013.0829 -52480.1328 333.1122 60.0851 69.0484 240990.2116 ENERGY: 497 391.3242 1211.4154 924.9461 65.0596 -77279.0699 6178.8751 0.0000 0.0000 16026.3383 -52481.1114 333.3879 32.8987 44.2986 240990.2116 ENERGY: 498 394.4986 1216.6795 918.1930 64.8259 -77283.4380 6173.7655 0.0000 0.0000 16034.4447 -52481.0309 333.5565 20.5741 34.0261 240990.2116 ENERGY: 499 403.3214 1220.3393 909.9300 64.5798 -77283.6971 6167.8013 0.0000 0.0000 16037.3684 -52480.3569 333.6174 22.1157 36.0460 240990.2116 TIMING: 500 CPU: 74.0579, 0.112222/step Wall: 74.0579, 0.112222/step, 0 hours remaining, 19744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 500 412.2425 1216.4921 901.6271 64.6352 -77279.5757 6160.2840 0.0000 0.0000 16044.2145 -52480.0802 333.7598 37.1190 49.4909 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: 75.264732 CPUTime: 75.264732 Memory: 20992 kB End of program