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 1 forseti1 jphillip Info: Running on 1 processors. Info: 8512 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to /u/ac/jphillip/amber Info: Configuration file is brooks.namd TCL: Suspending until startup complete. Warning: The parameter fullElectFrequency now defaults to nonbondedFreq (1) rather than stepsPerCycle. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 500 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 62.23 0 0 Info: PERIODIC CELL BASIS 2 0 62.23 0 Info: PERIODIC CELL BASIS 3 0 0 62.23 Info: PERIODIC CELL CENTER 0 0 0 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: NO DCD TRAJECTORY OUTPUT Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME /usr/tmp/5dhfr_cube_out Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 7.5 Info: SWITCHING OFF 9 Info: PAIRLIST DISTANCE 11 Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: TIMING OUTPUT STEPS 20 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.348832 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 64 64 Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 1 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 100 Info: RANDOM NUMBER SEED 314159 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 5dhfr_cube.pdb Info: STRUCTURE FILE 5dhfr_cube.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all22_prot.inp Warning: DUPLICATE DIHEDRAL ENTRY FOR CP1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CP3-N-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-S-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-S-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Info: SUMMARY OF PARAMETERS: Info: 138 BONDS Info: 341 ANGLES Info: 443 DIHEDRAL Info: 43 IMPROPER Info: 60 VDW Info: 0 VDW_PAIRS Warning: Ignored 7023 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: **************************** Info: STRUCTURE SUMMARY: Info: 23558 ATOMS Info: 16569 BONDS Info: 11584 ANGLES Info: 6701 DIHEDRALS Info: 418 IMPROPERS Info: 0 EXCLUSIONS Info: 22290 RIGID BONDS Info: 48381 DEGREES OF FREEDOM Info: 8291 HYDROGEN GROUPS Info: TOTAL MASS = 144511 amu Info: TOTAL CHARGE = -11 e Info: ***************************** Info: Entering startup phase 0 with 11296 kB of memory in use. Info: Entering startup phase 1 with 11296 kB of memory in use. Info: Entering startup phase 2 with 14400 kB of memory in use. Info: Entering startup phase 3 with 14400 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 17504 kB of memory in use. Info: PME using 1 (max of 1 and 1) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 19616 kB of memory in use. Info: Entering startup phase 6 with 19616 kB of memory in use. Info: Entering startup phase 7 with 19616 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 21824 kB of memory in use. Info: Finished startup with 30176 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 -72142.3827 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 -72722.3045 3861.3825 0.0000 0.0000 13999.9111 -52452.4303 291.2332 -2885.4576 -2896.5312 240990.2116 ENERGY: 4 353.6959 1175.0362 854.8949 65.3633 -73042.3967 3788.3620 0.0000 0.0000 14338.3303 -52466.7141 298.2731 -2974.2646 -3006.5136 240990.2116 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7480 3723.7745 0.0000 0.0000 14853.2530 -52491.3144 308.9848 -3020.0908 -3049.0826 240990.2116 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9658 3674.4474 0.0000 0.0000 15210.4565 -52500.7987 316.4155 -3050.2399 -3053.4437 240990.2116 ENERGY: 7 308.5787 950.0685 897.6831 63.7439 -73629.9534 3646.5953 0.0000 0.0000 15273.2736 -52490.0102 317.7223 -3049.6108 -3027.1900 240990.2116 ENERGY: 8 328.6361 1091.0772 901.3505 57.9716 -73675.5590 3639.5828 0.0000 0.0000 15182.1874 -52474.7535 315.8275 -2996.0726 -2967.6952 240990.2116 ENERGY: 9 315.0240 1156.8761 904.1698 54.9252 -73697.2243 3648.4028 0.0000 0.0000 15147.3485 -52470.4780 315.1027 -2905.9082 -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: 127.535, 5.06695/step Wall: 127.535, 5.06695/step, 0.675594 hours remaining, 49760 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 20 307.0829 1112.4940 914.2133 51.4044 -74871.0190 4704.5806 0.0000 0.0000 15306.0070 -52475.2368 318.4032 -2050.3535 -2024.5667 240990.2116 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5967 4850.6643 0.0000 0.0000 15228.4260 -52472.2425 316.7893 -1881.4988 -1868.8771 240990.2116 ENERGY: 22 359.2693 1050.6983 915.2429 55.8746 -75107.7695 4991.1973 0.0000 0.0000 15260.1320 -52475.3550 317.4489 -1717.2367 -1713.3667 240990.2116 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9908 5125.7697 0.0000 0.0000 15356.5393 -52482.0514 319.4544 -1555.2595 -1550.8865 240990.2116 ENERGY: 24 340.2677 1005.2287 911.8201 61.3797 -75484.2887 5254.8815 0.0000 0.0000 15425.7553 -52484.9557 320.8943 -1400.1243 -1390.9207 240990.2116 ENERGY: 25 338.9630 1096.6758 913.5353 63.9374 -75700.2304 5378.1398 0.0000 0.0000 15428.5436 -52480.4354 320.9523 -1262.0848 -1252.0060 240990.2116 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5112 5493.4817 0.0000 0.0000 15425.3851 -52474.0198 320.8866 -1145.0672 -1141.0000 240990.2116 ENERGY: 27 363.8986 1180.4141 921.4045 68.7138 -76109.4396 5599.1165 0.0000 0.0000 15501.6725 -52474.2196 322.4736 -1045.5414 -1047.8543 240990.2116 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3740 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 -77128.5059 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: 229.015, 5.07398/step Wall: 229.015, 5.07398/step, 0.648342 hours remaining, 49984 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 40 379.6174 1037.4608 895.6228 56.3093 -77473.2337 6491.1757 0.0000 0.0000 16126.1241 -52486.9236 335.4637 -501.7307 -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 15980.3873 -52476.9177 332.4320 -183.5766 -174.4027 240990.2116 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8041 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 ENERGY: 46 381.2736 1027.8432 904.2930 56.8815 -77643.7499 6683.9855 0.0000 0.0000 16105.5340 -52483.9390 335.0354 -105.7645 -97.9783 240990.2116 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9529 6687.9083 0.0000 0.0000 16106.4408 -52482.8076 335.0542 -103.2875 -91.0153 240990.2116 ENERGY: 48 363.2635 1122.3079 909.0079 60.3501 -77689.6414 6686.4989 0.0000 0.0000 16068.9961 -52479.2170 334.2753 -113.9177 -100.5458 240990.2116 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0753 0.0000 0.0000 16044.1065 -52476.5888 333.7575 -130.7802 -120.5479 240990.2116 Load balancing step 0 starting at 274.448211 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to -1=1.01 dCurOverload=1 max=238.626 avg=238.626 Info: Refinement at overLoad=1.02 Info: min = 238.626 processor 0 Info: max = 238.626 processor 0 Info: total = 238.626 average = 238.626 Alg7 finish time: 0.062829. Info: Initial time: 1 CPUs 5.07228 s/step 29.3535 days/ns 50272 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 -52476.4935 335.4317 -18.4551 -7.1701 240990.2116 ENERGY: 56 382.5347 1094.9668 906.6678 55.6669 -77642.5681 6559.5739 0.0000 0.0000 16164.5283 -52478.6296 336.2626 13.7007 20.6230 240990.2116 ENERGY: 57 367.2736 1069.9175 906.9554 55.6944 -77649.3016 6541.4899 0.0000 0.0000 16225.8026 -52482.1682 337.5373 28.8216 35.6503 240990.2116 ENERGY: 58 354.7657 1071.8503 909.4644 56.7746 -77663.5798 6526.8082 0.0000 0.0000 16261.0648 -52482.8518 338.2708 19.2996 28.0737 240990.2116 ENERGY: 59 356.7072 1099.7777 912.9111 58.6999 -77685.1254 6515.3067 0.0000 0.0000 16261.6992 -52480.0236 338.2840 -16.4677 -7.7766 240990.2116 TIMING: 60 CPU: 330.691, 5.08383/step Wall: 330.691, 5.08383/step, 0.621357 hours remaining, 50304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 60 364.1859 1119.5003 915.1347 61.0468 -77710.5359 6506.3063 0.0000 0.0000 16267.0306 -52477.3313 338.3949 -69.0801 -63.5545 240990.2116 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3886 6500.1017 0.0000 0.0000 16312.4443 -52478.7024 339.3396 -125.0488 -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 16405.9770 -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 -77765.7903 6508.1068 0.0000 0.0000 16300.6173 -52478.4452 339.0936 -221.3800 -202.7414 240990.2116 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5648 6510.2764 0.0000 0.0000 16255.4514 -52477.7506 338.1540 -173.2016 -157.4650 240990.2116 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1827 6510.5764 0.0000 0.0000 16243.1326 -52480.4850 337.8978 -104.9135 -93.0750 240990.2116 ENERGY: 68 354.4061 1099.4204 919.7701 57.5127 -77651.2855 6509.9609 0.0000 0.0000 16227.5859 -52482.6294 337.5744 -36.7735 -26.1544 240990.2116 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9245 -52481.2884 336.5829 20.9971 33.0932 240990.2116 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 -77755.9526 6516.0865 0.0000 0.0000 16288.5203 -52482.2223 338.8420 124.3904 135.4509 240990.2116 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8563 6517.8709 0.0000 0.0000 16302.0406 -52482.0234 339.1232 94.8431 110.3230 240990.2116 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5515 6513.2750 0.0000 0.0000 16290.9446 -52481.3169 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: 432.344, 5.08262/step Wall: 432.344, 5.08262/step, 0.592972 hours remaining, 50400 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 16246.4229 -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 -52482.1520 337.8437 -40.5944 -30.5881 240990.2116 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6831 6446.1512 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4439 -27.2920 240990.2116 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7207 -23.5011 240990.2116 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 -17.2084 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 8.3570 16.4133 240990.2116 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6909 6382.0644 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2916 6372.8646 0.0000 0.0000 16289.5263 -52483.2950 338.8629 15.3306 29.8226 240990.2116 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 6366.4126 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 -52479.1282 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 6393.8372 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 -77571.6955 6408.6745 0.0000 0.0000 16178.8808 -52476.8844 336.5612 29.7355 41.1923 240990.2116 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7190 6422.5286 0.0000 0.0000 16188.4770 -52478.1901 336.7608 14.2797 22.5108 240990.2116 ENERGY: 97 392.0560 1108.3808 902.4610 65.0753 -77607.1883 6434.1154 0.0000 0.0000 16223.5910 -52481.5090 337.4913 -15.3699 -8.0639 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2542 6443.3701 0.0000 0.0000 16240.1559 -52482.9436 337.8359 -57.4697 -47.2070 240990.2116 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3334 6451.2853 0.0000 0.0000 16217.8073 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 Load balancing step 1 starting at 528.788202 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to -1=1.01 dCurOverload=1 max=239.22 avg=239.22 Info: Refinement at overLoad=1.02 Info: min = 239.22 processor 0 Info: max = 239.22 processor 0 Info: total = 239.22 average = 239.22 TIMING: 100 CPU: 534.206, 5.09313/step Wall: 534.206, 5.09313/step, 0.565903 hours remaining, 50560 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 -77639.6394 6458.3864 0.0000 0.0000 16176.7829 -52479.2282 336.5175 -118.2227 -102.7769 240990.2116 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5271 6463.3493 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7442 -108.6591 240990.2116 ENERGY: 102 390.1598 1162.7635 907.4942 67.6798 -77605.9101 6464.3259 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4225 -110.4664 240990.2116 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0016 6460.5856 0.0000 0.0000 16121.4898 -52480.8205 335.3673 -121.0433 -113.6106 240990.2116 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5199 6452.8823 0.0000 0.0000 16100.7748 -52480.5475 334.9364 -123.4266 -112.8310 240990.2116 ENERGY: 105 418.1715 1124.8819 906.4506 56.9238 -77501.9863 6441.9509 0.0000 0.0000 16073.4521 -52480.1555 334.3680 -116.8234 -102.4681 240990.2116 ENERGY: 106 403.6050 1146.8431 906.3585 55.4419 -77463.7274 6427.1483 0.0000 0.0000 16044.3943 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1688 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 -77392.2872 6384.9924 0.0000 0.0000 16003.2964 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4676 6359.3772 0.0000 0.0000 16012.4252 -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 -77352.7912 6333.3760 0.0000 0.0000 16042.0031 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0385 6309.9844 0.0000 0.0000 16073.2133 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8188 6291.3227 0.0000 0.0000 16094.2133 -52479.7567 334.7999 -54.6198 -45.3232 240990.2116 ENERGY: 113 378.8595 1164.9401 907.2799 62.2919 -77387.2196 6277.9620 0.0000 0.0000 16117.5977 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 ENERGY: 114 386.5697 1146.7218 905.2278 62.8818 -77411.7062 6268.8408 0.0000 0.0000 16162.6885 -52478.7758 336.2243 -33.8518 -31.1138 240990.2116 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1206 6261.6426 0.0000 0.0000 16222.3864 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0958 6254.6193 0.0000 0.0000 16260.9115 -52483.5367 338.2676 -47.0008 -39.5588 240990.2116 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6927 6247.9541 0.0000 0.0000 16249.7777 -52482.6355 338.0360 -77.0480 -65.4043 240990.2116 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5358 6242.2407 0.0000 0.0000 16201.3830 -52479.5526 337.0293 -115.6403 -102.3015 240990.2116 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8841 6237.2764 0.0000 0.0000 16157.5721 -52477.7054 336.1179 -150.1807 -137.4703 240990.2116 TIMING: 120 CPU: 635.711, 5.07525/step Wall: 635.711, 5.07525/step, 0.535721 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 120 395.6459 1180.8451 888.6438 67.2329 -77387.9650 6233.1637 0.0000 0.0000 16143.4563 -52478.9773 335.8243 -172.2816 -160.5635 240990.2116 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9897 6230.7962 0.0000 0.0000 16142.2844 -52481.4033 335.7999 -182.8331 -170.3515 240990.2116 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3218 6231.0717 0.0000 0.0000 16122.2247 -52481.5812 335.3826 -183.9320 -169.7054 240990.2116 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3617 6234.5612 0.0000 0.0000 16080.1772 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8008 6240.9909 0.0000 0.0000 16046.3202 -52477.3802 333.8036 -138.3048 -126.1118 240990.2116 ENERGY: 125 377.2537 1136.2657 905.1206 69.6033 -77260.0840 6248.4003 0.0000 0.0000 16045.1305 -52478.3099 333.7788 -87.6862 -79.4323 240990.2116 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3802 6254.3156 0.0000 0.0000 16064.0609 -52480.7859 334.1726 -34.6474 -28.9590 240990.2116 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8358 6257.7625 0.0000 0.0000 16070.4107 -52481.6401 334.3047 6.8038 13.2252 240990.2116 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6269 6258.8160 0.0000 0.0000 16052.9962 -52480.0703 333.9425 35.6663 44.3461 240990.2116 ENERGY: 129 393.4511 1145.2910 907.6788 74.5162 -77289.1949 6257.0568 0.0000 0.0000 16032.8169 -52478.3841 333.5227 57.1923 66.8432 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 -77288.2705 6252.0166 0.0000 0.0000 16032.7907 -52478.6825 333.5221 70.4169 79.6178 240990.2116 ENERGY: 131 373.8563 1149.9006 911.3046 70.6238 -77279.9622 6244.6804 0.0000 0.0000 16049.3129 -52480.2836 333.8658 67.3622 76.3261 240990.2116 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3057 6236.9246 0.0000 0.0000 16060.2269 -52481.0515 334.0929 41.2552 51.7220 240990.2116 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6056 6229.6939 0.0000 0.0000 16053.0509 -52480.3763 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 16035.9461 -52479.2112 333.5878 -60.6319 -46.1281 240990.2116 ENERGY: 135 378.2728 1172.6784 905.6860 61.4504 -77239.2796 6217.3870 0.0000 0.0000 16025.1763 -52478.6288 333.3637 -112.9662 -100.1674 240990.2116 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4603 6213.6074 0.0000 0.0000 16029.7692 -52478.8843 333.4593 -155.7202 -147.1270 240990.2116 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0383 6211.6384 0.0000 0.0000 16045.9887 -52479.8331 333.7967 -187.4504 -182.3989 240990.2116 ENERGY: 138 379.8108 1121.4810 907.9229 64.0641 -77224.3401 6210.0655 0.0000 0.0000 16060.1617 -52480.8340 334.0915 -206.4381 -201.6955 240990.2116 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5197 6207.5951 0.0000 0.0000 16058.3231 -52480.9932 334.0533 -209.5479 -202.1998 240990.2116 TIMING: 140 CPU: 737.273, 5.0781/step Wall: 737.273, 5.0781/step, 0.50781 hours remaining, 50624 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 1125.4396 912.0816 70.6689 -77206.3579 6204.3606 0.0000 0.0000 16038.9677 -52479.9327 333.6506 -195.0889 -185.2424 240990.2116 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9074 6201.0667 0.0000 0.0000 16017.8991 -52478.4450 333.2124 -166.8228 -156.9574 240990.2116 ENERGY: 142 370.3913 1151.1328 907.9695 71.9309 -77193.5514 6197.7064 0.0000 0.0000 16016.3437 -52478.0768 333.1800 -132.2593 -124.1572 240990.2116 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3520 6194.2696 0.0000 0.0000 16038.6229 -52479.7075 333.6435 -96.9322 -88.7553 240990.2116 ENERGY: 144 380.8140 1097.1222 900.1394 65.9257 -77179.5089 6191.6728 0.0000 0.0000 16061.7567 -52482.0782 334.1247 -59.7184 -47.8796 240990.2116 ENERGY: 145 378.4061 1095.6875 898.4335 63.1950 -77162.6911 6190.8491 0.0000 0.0000 16053.3047 -52482.8152 333.9489 -17.3711 -0.9152 240990.2116 ENERGY: 146 376.8638 1121.6076 898.7195 61.9498 -77134.7565 6191.3619 0.0000 0.0000 16003.1749 -52481.0791 332.9061 29.2378 47.0323 240990.2116 ENERGY: 147 382.8582 1145.7271 900.3333 62.3051 -77095.8276 6191.1482 0.0000 0.0000 15934.7879 -52478.6680 331.4834 73.3087 88.3060 240990.2116 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4300 6187.8896 0.0000 0.0000 15881.8583 -52477.7984 330.3824 107.7099 117.8049 240990.2116 ENERGY: 149 398.3394 1122.8258 904.1516 65.2070 -77006.9840 6180.9466 0.0000 0.0000 15856.5014 -52479.0121 329.8549 125.7308 132.9569 240990.2116 Info: Benchmark time: 1 CPUs 5.07684 s/step 29.3799 days/ns 50624 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 395.2448 1112.3126 905.0231 66.2387 -76974.5726 6172.4098 0.0000 0.0000 15842.9961 -52480.3476 329.5739 124.2926 131.7519 240990.2116 ENERGY: 151 389.6069 1130.0802 904.6694 66.7008 -76959.8465 6165.4049 0.0000 0.0000 15823.5880 -52479.7963 329.1702 102.1324 111.0889 240990.2116 ENERGY: 152 387.3080 1162.1924 903.2429 66.6913 -76964.1815 6161.0460 0.0000 0.0000 15805.8668 -52477.8340 328.8016 60.9461 69.7877 240990.2116 ENERGY: 153 386.5977 1176.6568 901.6016 66.1807 -76982.4492 6158.3046 0.0000 0.0000 15816.0224 -52477.0855 329.0128 5.9505 13.0195 240990.2116 ENERGY: 154 382.3049 1156.7564 900.9305 65.1308 -77004.0324 6155.8979 0.0000 0.0000 15863.9723 -52479.0395 330.0103 -53.7147 -47.2847 240990.2116 ENERGY: 155 375.1716 1118.3407 901.9644 63.7773 -77017.4328 6153.2677 0.0000 0.0000 15922.6399 -52482.2713 331.2307 -107.0195 -98.1018 240990.2116 ENERGY: 156 372.4201 1094.0922 904.6232 62.6322 -77015.5637 6150.0218 0.0000 0.0000 15948.0781 -52483.6962 331.7599 -143.4886 -130.3487 240990.2116 ENERGY: 157 378.1529 1102.4214 908.1665 62.1256 -76998.6209 6145.2081 0.0000 0.0000 15920.4905 -52482.0559 331.1860 -156.6286 -140.7757 240990.2116 ENERGY: 158 386.7474 1131.8989 911.6473 62.3172 -76972.2549 6138.4959 0.0000 0.0000 15862.0525 -52479.0957 329.9704 -143.1669 -128.7013 240990.2116 ENERGY: 159 388.8474 1156.0480 914.4443 63.0021 -76943.9903 6130.7674 0.0000 0.0000 15813.3587 -52477.5224 328.9574 -106.0433 -95.8094 240990.2116 TIMING: 160 CPU: 838.828, 5.07771/step Wall: 838.828, 5.07771/step, 0.479562 hours remaining, 50624 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 -76920.6088 6122.9056 0.0000 0.0000 15796.7952 -52478.0750 328.6128 -55.5189 -49.4839 240990.2116 ENERGY: 161 374.0470 1149.5151 918.3703 65.1002 -76906.5936 6114.9965 0.0000 0.0000 15804.9624 -52479.6021 328.7827 -6.2339 -1.6069 240990.2116 ENERGY: 162 370.0997 1141.3069 920.4357 66.3067 -76903.0060 6108.2246 0.0000 0.0000 15816.0666 -52480.5658 329.0137 32.6530 39.1188 240990.2116 ENERGY: 163 368.8307 1147.4113 922.8555 67.4091 -76906.6732 6104.1871 0.0000 0.0000 15815.6490 -52480.3306 329.0050 60.2292 70.1824 240990.2116 ENERGY: 164 364.7324 1165.6752 925.1246 68.0713 -76910.7826 6101.9415 0.0000 0.0000 15805.5824 -52479.6552 328.7956 77.9560 90.5656 240990.2116 ENERGY: 165 358.0178 1182.6302 926.5003 67.9665 -76907.8973 6098.9178 0.0000 0.0000 15794.3725 -52479.4922 328.5624 84.5162 98.3799 240990.2116 ENERGY: 166 355.9637 1186.8156 926.5641 67.0366 -76894.1125 6093.6782 0.0000 0.0000 15784.2529 -52479.8013 328.3519 78.4789 92.7425 240990.2116 ENERGY: 167 363.4021 1179.2822 925.2654 65.4622 -76871.5820 6086.8849 0.0000 0.0000 15771.5738 -52479.7114 328.0882 62.0206 76.3387 240990.2116 ENERGY: 168 375.2132 1171.1375 922.6969 63.4666 -76847.5551 6079.1651 0.0000 0.0000 15756.8021 -52479.0737 327.7809 39.0840 52.7337 240990.2116 ENERGY: 169 381.5812 1171.8293 919.2173 61.4259 -76830.6309 6071.1133 0.0000 0.0000 15746.9696 -52478.4943 327.5763 12.0750 23.4980 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 379.1517 1179.4046 915.6924 60.1187 -76826.4469 6063.9858 0.0000 0.0000 15749.9355 -52478.1581 327.6380 -20.2800 -12.7276 240990.2116 ENERGY: 171 373.3627 1182.1860 913.1687 60.4384 -76835.8763 6057.9952 0.0000 0.0000 15770.5179 -52478.2074 328.0662 -63.5932 -59.8865 240990.2116 ENERGY: 172 370.1282 1170.9936 912.2312 62.6458 -76855.2993 6051.8828 0.0000 0.0000 15808.7014 -52478.7164 328.8605 -119.7791 -118.0601 240990.2116 ENERGY: 173 369.2006 1149.3894 912.7474 66.0093 -76879.1594 6045.2341 0.0000 0.0000 15856.6915 -52479.8871 329.8588 -181.9939 -178.5755 240990.2116 ENERGY: 174 367.4402 1132.3121 914.0313 69.1655 -76902.0996 6039.6918 0.0000 0.0000 15898.5044 -52480.9543 330.7286 -234.6572 -226.6334 240990.2116 ENERGY: 175 365.3736 1132.3478 915.2554 70.7597 -76920.9193 6036.1218 0.0000 0.0000 15920.2364 -52480.8247 331.1807 -265.2187 -252.7486 240990.2116 ENERGY: 176 366.4962 1144.5556 915.8551 70.0120 -76935.1785 6033.8497 0.0000 0.0000 15925.0335 -52479.3765 331.2805 -269.0421 -255.2594 240990.2116 ENERGY: 177 370.7601 1149.1160 915.7605 67.1824 -76946.5300 6032.2454 0.0000 0.0000 15933.3361 -52478.1295 331.4532 -246.5499 -235.0877 240990.2116 ENERGY: 178 373.0415 1134.8174 915.4390 63.6697 -76957.4047 6030.5560 0.0000 0.0000 15961.0647 -52478.8163 332.0301 -204.0357 -195.3039 240990.2116 ENERGY: 179 369.7472 1116.3364 915.4239 61.3444 -76970.0441 6027.7934 0.0000 0.0000 15998.6255 -52480.7733 332.8114 -151.3065 -143.4826 240990.2116 TIMING: 180 CPU: 940.404, 5.07885/step Wall: 940.404, 5.07885/step, 0.451453 hours remaining, 50624 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 1119.8275 915.6640 61.4045 -76986.1827 6023.5505 0.0000 0.0000 16020.2022 -52481.6177 333.2603 -99.4868 -90.8870 240990.2116 ENERGY: 181 361.0527 1152.1587 915.5984 63.6881 -77006.3424 6018.8919 0.0000 0.0000 16014.5936 -52480.3590 333.1436 -55.4467 -46.5785 240990.2116 ENERGY: 182 361.6685 1192.4469 914.6905 66.9463 -77028.9966 6016.0859 0.0000 0.0000 15998.5944 -52478.5642 332.8108 -19.4161 -11.6574 240990.2116 ENERGY: 183 361.3455 1215.0503 912.9857 69.7029 -77050.5523 6016.8685 0.0000 0.0000 15996.1644 -52478.4351 332.7602 11.6781 18.4478 240990.2116 ENERGY: 184 357.9243 1213.8906 911.5372 71.0391 -77066.3213 6021.9829 0.0000 0.0000 16009.9720 -52479.9752 333.0475 41.0455 48.7466 240990.2116 ENERGY: 185 354.9524 1202.1095 911.9250 70.8395 -77073.0998 6031.7314 0.0000 0.0000 16020.3399 -52481.2021 333.2631 70.4311 81.2777 240990.2116 ENERGY: 186 356.0980 1193.5238 914.9730 69.5392 -77071.4966 6045.6834 0.0000 0.0000 16010.9845 -52480.6948 333.0685 101.0230 114.9904 240990.2116 ENERGY: 187 358.9043 1188.7024 920.1218 67.8151 -77066.0066 6062.4358 0.0000 0.0000 15988.8718 -52479.1553 332.6085 133.2212 147.9317 240990.2116 ENERGY: 188 358.0004 1179.9501 925.8149 66.3853 -77062.6097 6079.1598 0.0000 0.0000 15974.7137 -52478.5854 332.3140 162.5797 175.6019 240990.2116 ENERGY: 189 353.8468 1167.2169 930.0915 65.7369 -77065.0298 6092.1855 0.0000 0.0000 15976.2038 -52479.7484 332.3450 178.6844 189.2212 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6212 1161.7452 931.1086 65.8599 -77072.2932 6099.8282 0.0000 0.0000 15979.3219 -52480.8083 332.4099 172.4705 181.7877 240990.2116 ENERGY: 191 361.4166 1169.3000 927.7942 66.3022 -77079.1886 6102.7420 0.0000 0.0000 15971.5900 -52480.0435 332.2490 144.6561 153.5453 240990.2116 ENERGY: 192 371.1870 1177.4997 920.6038 66.5640 -77079.7500 6102.2726 0.0000 0.0000 15962.9851 -52478.6379 332.0700 103.5129 111.6046 240990.2116 ENERGY: 193 373.5378 1169.7111 911.7112 66.5020 -77071.6904 6100.2194 0.0000 0.0000 15971.1015 -52478.9074 332.2388 58.1528 65.5258 240990.2116 ENERGY: 194 368.2437 1148.3410 904.1575 66.3840 -77058.2713 6098.5942 0.0000 0.0000 15991.7084 -52480.8425 332.6675 13.2986 21.6090 240990.2116 ENERGY: 195 365.0145 1134.9832 900.3672 66.5103 -77046.9950 6099.2581 0.0000 0.0000 15998.9648 -52481.8969 332.8185 -28.5095 -17.7566 240990.2116 ENERGY: 196 370.4652 1144.2016 901.0109 66.8101 -77046.0288 6103.8106 0.0000 0.0000 15979.4909 -52480.2394 332.4134 -60.6765 -48.0752 240990.2116 ENERGY: 197 379.4611 1163.4585 904.9239 66.8514 -77060.5261 6112.8111 0.0000 0.0000 15955.3978 -52477.6224 331.9122 -73.5659 -61.5390 240990.2116 ENERGY: 198 383.6359 1166.1433 909.8707 66.1996 -77089.9860 6124.9966 0.0000 0.0000 15961.9734 -52477.1664 332.0490 -63.1132 -53.8672 240990.2116 ENERGY: 199 384.4050 1142.3634 913.5882 64.8132 -77128.7176 6137.6899 0.0000 0.0000 16006.4340 -52479.4240 332.9739 -38.1259 -31.6621 240990.2116 TIMING: 200 CPU: 1042, 5.08001/step Wall: 1042, 5.08001/step, 0.423334 hours remaining, 50624 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 1111.1032 914.6510 63.2268 -77168.6915 6148.2469 0.0000 0.0000 16059.3831 -52481.8814 334.0753 -14.6258 -8.9090 240990.2116 ENERGY: 201 400.9377 1101.3188 912.9910 62.3041 -77202.4018 6155.2716 0.0000 0.0000 16087.3727 -52482.2059 334.6576 -2.2842 5.0454 240990.2116 ENERGY: 202 403.2701 1123.9634 909.8632 62.6889 -77224.3356 6158.4242 0.0000 0.0000 16085.3442 -52480.7816 334.6154 1.8018 11.7813 240990.2116 ENERGY: 203 386.6001 1163.6890 907.1381 64.4397 -77231.8246 6157.5521 0.0000 0.0000 16072.7133 -52479.6923 334.3526 5.7421 16.9775 240990.2116 ENERGY: 204 359.5315 1195.7299 906.3945 67.0151 -77225.6749 6152.3631 0.0000 0.0000 16064.5885 -52480.0521 334.1836 9.8430 20.7804 240990.2116 ENERGY: 205 343.0065 1207.9902 908.2052 69.4965 -77209.6430 6143.1546 0.0000 0.0000 16057.0328 -52480.7572 334.0264 9.6227 19.9130 240990.2116 ENERGY: 206 347.1008 1206.0258 911.7565 71.0244 -77189.2834 6132.0089 0.0000 0.0000 16040.9993 -52480.3677 333.6929 7.1261 17.5668 240990.2116 ENERGY: 207 360.6412 1200.5081 915.2518 71.2844 -77169.6882 6121.6612 0.0000 0.0000 16021.0994 -52479.2420 333.2789 14.4798 25.3780 240990.2116 ENERGY: 208 366.0272 1196.7459 916.9449 70.6642 -77153.6802 6113.2457 0.0000 0.0000 16011.0567 -52478.9957 333.0700 41.3402 52.5858 240990.2116 ENERGY: 209 359.3568 1195.8678 916.0514 69.9178 -77141.2704 6106.2692 0.0000 0.0000 16013.9647 -52479.8426 333.1305 84.8151 96.2543 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2649 1197.7756 913.1174 69.6663 -77130.6255 6099.5539 0.0000 0.0000 16018.8003 -52480.4470 333.2311 130.6808 142.6685 240990.2116 ENERGY: 211 350.9441 1199.8595 909.5624 70.1594 -77119.6492 6091.7226 0.0000 0.0000 16017.4044 -52479.9968 333.2021 164.8464 177.4075 240990.2116 ENERGY: 212 356.3214 1197.6603 906.6451 71.2352 -77107.7502 6081.5512 0.0000 0.0000 16014.9930 -52479.3442 333.1519 179.5115 191.8231 240990.2116 ENERGY: 213 361.0867 1190.6835 904.7107 72.2667 -77096.8459 6069.0156 0.0000 0.0000 16019.6197 -52479.4630 333.2481 170.4981 181.6301 240990.2116 ENERGY: 214 364.5247 1185.5841 903.2876 72.3370 -77090.9598 6055.6162 0.0000 0.0000 16029.7677 -52479.8426 333.4593 133.9590 143.7598 240990.2116 ENERGY: 215 368.9877 1189.6601 901.7417 70.8690 -77094.6859 6043.4555 0.0000 0.0000 16040.6024 -52479.3694 333.6846 69.9475 78.2118 240990.2116 ENERGY: 216 371.7168 1200.0164 899.8309 68.1834 -77110.8845 6034.2554 0.0000 0.0000 16058.6204 -52478.2612 334.0595 -13.7482 -6.9981 240990.2116 ENERGY: 217 367.0691 1203.2236 897.7708 65.3889 -77138.3123 6028.5271 0.0000 0.0000 16098.0333 -52478.2995 334.8793 -102.7644 -97.3262 240990.2116 ENERGY: 218 357.3550 1189.9260 896.0397 63.7739 -77170.5264 6025.9316 0.0000 0.0000 16157.1867 -52480.3136 336.1099 -184.4143 -179.2371 240990.2116 ENERGY: 219 354.1569 1166.8924 895.1782 64.1851 -77197.4071 6026.1542 0.0000 0.0000 16208.1985 -52482.6418 337.1711 -251.1396 -244.0645 240990.2116 TIMING: 220 CPU: 1143.58, 5.07869/step Wall: 1143.58, 5.07869/step, 0.395009 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.3955 1151.4296 895.5503 66.6405 -77209.6763 6029.5945 0.0000 0.0000 16219.0713 -52482.9946 337.3972 -295.6649 -284.8433 240990.2116 ENERGY: 221 379.5948 1153.9484 897.0371 70.2288 -77203.4328 6036.6437 0.0000 0.0000 16184.9668 -52481.0134 336.6878 -308.7858 -294.0711 240990.2116 ENERGY: 222 385.5479 1166.9602 899.0067 73.4809 -77182.4150 6046.0874 0.0000 0.0000 16132.5476 -52478.7844 335.5973 -286.4389 -270.0605 240990.2116 ENERGY: 223 380.9798 1173.7600 900.7117 75.2183 -77156.9927 6055.5777 0.0000 0.0000 16092.6061 -52478.1391 334.7664 -238.4640 -223.4835 240990.2116 ENERGY: 224 378.9532 1167.4381 901.6561 75.2259 -77140.5194 6063.0218 0.0000 0.0000 16075.6942 -52478.5301 334.4146 -186.1925 -174.6842 240990.2116 ENERGY: 225 388.2177 1155.8901 901.7245 74.1261 -77143.8644 6067.3807 0.0000 0.0000 16078.0591 -52478.4662 334.4638 -149.6503 -141.2138 240990.2116 ENERGY: 226 400.8999 1148.0960 901.2494 72.7006 -77170.4028 6069.5180 0.0000 0.0000 16099.7755 -52478.1633 334.9156 -133.9046 -127.8594 240990.2116 ENERGY: 227 404.3102 1143.6546 900.9610 71.4470 -77214.0658 6071.3772 0.0000 0.0000 16143.3851 -52478.9306 335.8228 -134.5980 -129.7783 240990.2116 ENERGY: 228 399.7170 1138.2498 901.5622 70.6162 -77262.6493 6073.8021 0.0000 0.0000 16197.9406 -52480.7614 336.9577 -148.9123 -143.9999 240990.2116 ENERGY: 229 400.4993 1132.2502 903.1845 70.3378 -77303.9423 6076.4695 0.0000 0.0000 16239.3069 -52481.8941 337.8182 -177.4998 -170.6657 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6466 1128.8478 905.3568 70.6025 -77330.7907 6080.0538 0.0000 0.0000 16253.2371 -52481.0460 338.1080 -212.9824 -203.3276 240990.2116 ENERGY: 231 420.1825 1127.0993 907.4901 71.2415 -77343.0273 6086.3561 0.0000 0.0000 16251.2018 -52479.4560 338.0656 -238.9386 -226.9671 240990.2116 ENERGY: 232 411.8108 1123.6945 909.3796 72.0697 -77346.3566 6096.4267 0.0000 0.0000 16253.5100 -52479.4652 338.1137 -242.9638 -229.8940 240990.2116 ENERGY: 233 391.6495 1121.0626 911.3486 73.0069 -77349.0758 6110.4608 0.0000 0.0000 16260.7001 -52480.8474 338.2632 -226.1353 -213.2213 240990.2116 ENERGY: 234 379.5500 1125.7063 913.8354 73.8387 -77358.2922 6128.2541 0.0000 0.0000 16255.8093 -52481.2984 338.1615 -199.0903 -187.1581 240990.2116 ENERGY: 235 385.2701 1138.2122 916.7661 73.9767 -77377.2141 6149.5433 0.0000 0.0000 16233.5006 -52479.9450 337.6974 -168.3626 -158.2078 240990.2116 ENERGY: 236 396.9226 1151.0227 919.4484 72.8387 -77404.3795 6173.7768 0.0000 0.0000 16211.8768 -52478.4935 337.2476 -131.2734 -123.0296 240990.2116 ENERGY: 237 397.7071 1156.5479 921.0543 70.4802 -77434.9918 6199.9875 0.0000 0.0000 16210.4315 -52478.7833 337.2175 -83.1529 -75.7674 240990.2116 ENERGY: 238 387.5031 1152.7593 921.1036 67.6404 -77462.8809 6227.3329 0.0000 0.0000 16226.2483 -52480.2933 337.5465 -24.3462 -16.6236 240990.2116 ENERGY: 239 380.8452 1141.6776 919.6310 65.2359 -77482.3910 6254.7932 0.0000 0.0000 16238.7819 -52481.4261 337.8073 39.0433 48.1137 240990.2116 TIMING: 240 CPU: 1245.15, 5.07848/step Wall: 1245.15, 5.07848/step, 0.366779 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 386.1124 1129.3812 917.1601 63.9317 -77489.7056 6280.6188 0.0000 0.0000 16230.9590 -52481.5425 337.6445 101.3145 112.9288 240990.2116 ENERGY: 241 395.5109 1125.3817 914.6452 63.9917 -77484.1748 6303.1729 0.0000 0.0000 16200.6050 -52480.8674 337.0131 162.6871 177.1536 240990.2116 ENERGY: 242 398.1038 1133.6872 913.1335 65.2537 -77469.5119 6321.3412 0.0000 0.0000 16158.1754 -52479.8170 336.1305 224.1711 239.8562 240990.2116 ENERGY: 243 394.8724 1147.3588 913.0192 67.1774 -77454.2149 6334.3206 0.0000 0.0000 16118.4437 -52479.0226 335.3039 279.2271 293.6321 240990.2116 ENERGY: 244 394.1430 1158.4273 913.7206 69.0101 -77449.3015 6342.8372 0.0000 0.0000 16092.4562 -52478.7070 334.7633 318.5551 330.4109 240990.2116 ENERGY: 245 396.6700 1168.3931 914.2740 70.1198 -77464.0286 6350.3073 0.0000 0.0000 16085.8244 -52478.4400 334.6254 341.8535 351.1895 240990.2116 ENERGY: 246 394.5063 1181.4183 914.0533 70.3414 -77501.7228 6360.2991 0.0000 0.0000 16102.7936 -52478.3108 334.9784 355.8753 362.9022 240990.2116 ENERGY: 247 385.1864 1192.3183 912.8976 70.0079 -77557.7391 6373.5346 0.0000 0.0000 16144.8284 -52478.9658 335.8528 364.4153 368.7815 240990.2116 ENERGY: 248 378.3227 1190.9213 910.8867 69.5841 -77620.8998 6387.9480 0.0000 0.0000 16202.8594 -52480.3775 337.0600 363.7316 365.7850 240990.2116 ENERGY: 249 382.7671 1175.0627 908.4567 69.2485 -77676.4610 6401.0730 0.0000 0.0000 16258.2455 -52481.6075 338.2122 351.0176 353.6122 240990.2116 Info: Benchmark time: 1 CPUs 5.07853 s/step 29.3896 days/ns 50624 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4089 1153.2629 906.6093 68.8105 -77710.0485 6412.6232 0.0000 0.0000 16294.0412 -52482.2924 338.9568 335.8316 342.3690 240990.2116 ENERGY: 251 392.8463 1137.8394 906.4056 67.9794 -77712.1855 6423.9769 0.0000 0.0000 16300.3578 -52482.7800 339.0882 332.8757 345.8131 240990.2116 ENERGY: 252 381.7612 1137.2137 908.1279 66.7343 -77682.7040 6435.2750 0.0000 0.0000 16270.7806 -52482.8113 338.4729 346.4700 365.0406 240990.2116 ENERGY: 253 373.9132 1149.0625 910.9770 65.4557 -77631.7816 6444.0966 0.0000 0.0000 16207.0113 -52481.2653 337.1464 364.0046 384.1918 240990.2116 ENERGY: 254 381.3255 1159.0192 913.4888 64.6369 -77576.4194 6447.3993 0.0000 0.0000 16132.2217 -52478.3281 335.5906 367.5308 384.5768 240990.2116 ENERGY: 255 395.2171 1152.9586 914.3740 64.4823 -77533.8976 6444.2025 0.0000 0.0000 16086.1886 -52476.4746 334.6329 348.5222 360.4233 240990.2116 ENERGY: 256 396.1366 1134.0145 913.2397 64.8211 -77515.0833 6435.9693 0.0000 0.0000 16093.2736 -52477.6285 334.7803 311.8404 319.7810 240990.2116 ENERGY: 257 380.2884 1122.0107 910.6452 65.2937 -77521.4761 6425.4406 0.0000 0.0000 16137.2201 -52480.5774 335.6945 265.6871 272.5857 240990.2116 ENERGY: 258 366.4601 1131.4684 907.6959 65.5309 -77546.0102 6414.7552 0.0000 0.0000 16178.0451 -52482.0546 336.5438 216.6641 223.8271 240990.2116 ENERGY: 259 373.3065 1153.9620 905.5736 65.2826 -77577.0840 6403.5868 0.0000 0.0000 16194.5540 -52480.8185 336.8872 170.0181 177.1215 240990.2116 TIMING: 260 CPU: 1346.71, 5.0782/step Wall: 1346.71, 5.0782/step, 0.338547 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 396.4464 1166.8490 905.0192 64.5092 -77602.9909 6389.3194 0.0000 0.0000 16201.9575 -52478.8902 337.0412 134.6473 141.3211 240990.2116 ENERGY: 261 414.5935 1157.2683 905.9294 63.4168 -77615.5274 6369.8523 0.0000 0.0000 16225.5465 -52478.9206 337.5319 121.2997 128.6579 240990.2116 ENERGY: 262 415.2964 1134.4701 907.4566 62.5176 -77612.1988 6346.5554 0.0000 0.0000 16264.8804 -52481.0222 338.3502 135.4802 145.2014 240990.2116 ENERGY: 263 406.5932 1120.2271 908.6821 62.4609 -77595.9515 6323.0622 0.0000 0.0000 16292.2131 -52482.7129 338.9188 170.8766 183.6169 240990.2116 ENERGY: 264 402.1954 1129.0229 909.1123 63.5057 -77573.1568 6302.2134 0.0000 0.0000 16285.1797 -52481.9274 338.7725 212.8721 227.2914 240990.2116 ENERGY: 265 403.0053 1155.3096 908.6468 65.2803 -77550.9014 6284.9682 0.0000 0.0000 16254.1714 -52479.5198 338.1274 248.4186 261.7432 240990.2116 ENERGY: 266 399.3746 1179.5903 907.5329 67.1714 -77534.6344 6271.1359 0.0000 0.0000 16231.6772 -52478.1520 337.6595 269.9806 280.5318 240990.2116 ENERGY: 267 387.6889 1188.0642 906.2447 68.7381 -77526.9907 6260.6540 0.0000 0.0000 16236.6086 -52478.9922 337.7621 274.3274 282.5548 240990.2116 ENERGY: 268 375.8771 1183.2596 905.0469 69.7304 -77527.0416 6254.0793 0.0000 0.0000 16258.5371 -52480.5111 338.2182 262.3594 270.1464 240990.2116 ENERGY: 269 370.9469 1175.4283 903.6986 69.9808 -77530.4916 6252.2199 0.0000 0.0000 16277.2727 -52480.9444 338.6080 242.3626 250.9136 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 369.0705 1170.0427 901.7100 69.3831 -77531.1656 6255.0373 0.0000 0.0000 16285.1697 -52480.7524 338.7723 226.4842 235.9828 240990.2116 ENERGY: 271 363.9584 1166.8573 898.8975 68.0002 -77523.1624 6260.6898 0.0000 0.0000 16283.7758 -52480.9833 338.7433 221.8489 232.7500 240990.2116 ENERGY: 272 359.6814 1164.1805 895.6747 66.2529 -77504.0533 6265.8858 0.0000 0.0000 16271.1322 -52481.2458 338.4802 226.1089 237.8641 240990.2116 ENERGY: 273 366.2863 1159.0042 892.8974 64.9448 -77476.6808 6267.6966 0.0000 0.0000 16245.2226 -52480.6288 337.9413 229.3404 240.9515 240990.2116 ENERGY: 274 383.4281 1148.8223 891.5643 64.9568 -77448.1353 6265.5907 0.0000 0.0000 16214.2317 -52479.5415 337.2966 223.9911 234.7341 240990.2116 ENERGY: 275 396.7231 1137.1860 892.3764 66.7203 -77426.1493 6261.3599 0.0000 0.0000 16192.7480 -52479.0356 336.8496 210.5361 220.6362 240990.2116 ENERGY: 276 394.1898 1131.8275 895.2595 69.8562 -77415.7643 6257.5419 0.0000 0.0000 16187.5459 -52479.5434 336.7414 193.6137 203.5600 240990.2116 ENERGY: 277 381.4509 1135.2254 899.4100 73.3745 -77417.2025 6256.3433 0.0000 0.0000 16190.8603 -52480.5381 336.8104 176.3253 185.7983 240990.2116 ENERGY: 278 374.6581 1142.6282 903.8435 76.2359 -77425.7449 6259.1886 0.0000 0.0000 16188.1881 -52481.0025 336.7548 159.8134 169.0022 240990.2116 ENERGY: 279 380.0404 1147.8123 907.9328 77.7149 -77433.4573 6266.0979 0.0000 0.0000 16173.4510 -52480.4081 336.4482 150.5527 160.0754 240990.2116 TIMING: 280 CPU: 1448.32, 5.08044/step Wall: 1448.32, 5.08044/step, 0.310471 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 387.9051 1145.7750 911.5365 77.4906 -77432.9312 6275.7872 0.0000 0.0000 16154.7967 -52479.6402 336.0602 160.1585 170.5173 240990.2116 ENERGY: 281 388.3999 1135.0054 914.6282 75.6591 -77421.5655 6286.2454 0.0000 0.0000 16141.8107 -52479.8168 335.7900 194.9601 206.1292 240990.2116 ENERGY: 282 385.0155 1121.7303 916.9286 72.6264 -77403.4717 6295.1480 0.0000 0.0000 16131.5289 -52480.4940 335.5761 247.5542 258.6968 240990.2116 ENERGY: 283 386.8694 1116.7662 918.0593 68.9364 -77386.9234 6300.6946 0.0000 0.0000 16115.3896 -52480.2078 335.2404 301.0398 311.2770 240990.2116 ENERGY: 284 393.0036 1124.0506 917.9895 65.1930 -77379.6637 6302.8000 0.0000 0.0000 16097.8168 -52478.8102 334.8748 342.1242 350.7715 240990.2116 ENERGY: 285 392.5177 1136.4118 917.1650 62.0384 -77385.3751 6302.5957 0.0000 0.0000 16096.4810 -52478.1655 334.8471 365.3787 372.4254 240990.2116 ENERGY: 286 380.6777 1146.6302 916.0604 60.0652 -77402.6090 6301.1797 0.0000 0.0000 16118.4803 -52479.5155 335.3047 367.8187 374.5279 240990.2116 ENERGY: 287 368.0491 1156.6747 914.8387 59.5977 -77425.2525 6298.7919 0.0000 0.0000 16146.0254 -52481.2750 335.8777 347.0917 354.6385 240990.2116 ENERGY: 288 368.6639 1170.4791 913.4904 60.4849 -77444.7119 6294.6236 0.0000 0.0000 16155.5934 -52481.3765 336.0767 303.8206 312.8761 240990.2116 ENERGY: 289 382.3179 1183.7291 912.0292 62.1533 -77452.6994 6287.4439 0.0000 0.0000 16144.9072 -52480.1189 335.8544 248.1079 258.2013 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 395.0396 1188.8331 910.5187 63.8811 -77444.9591 6277.2135 0.0000 0.0000 16130.0265 -52479.4467 335.5449 196.0926 207.0990 240990.2116 ENERGY: 291 396.9230 1186.0807 909.0596 65.1370 -77423.8598 6265.7177 0.0000 0.0000 16121.0341 -52479.9078 335.3578 161.2001 173.4640 240990.2116 ENERGY: 292 393.1193 1182.1708 907.7938 65.8484 -77397.7576 6254.6208 0.0000 0.0000 16114.0323 -52480.1722 335.2122 145.3807 158.3898 240990.2116 ENERGY: 293 394.7160 1179.9807 906.7951 66.3621 -77377.7807 6243.9238 0.0000 0.0000 16106.5149 -52479.4881 335.0558 138.6744 150.6829 240990.2116 ENERGY: 294 404.1602 1177.0309 905.8785 67.0994 -77373.3470 6232.9222 0.0000 0.0000 16107.5041 -52478.7518 335.0764 127.7799 137.4318 240990.2116 ENERGY: 295 414.6632 1173.0257 904.6206 68.2704 -77388.1062 6221.5920 0.0000 0.0000 16126.9417 -52478.9926 335.4807 103.3925 110.8462 240990.2116 ENERGY: 296 420.6502 1171.1792 902.8556 69.8443 -77417.6310 6210.4812 0.0000 0.0000 16162.6436 -52479.9769 336.2234 62.4968 68.8748 240990.2116 ENERGY: 297 422.3475 1173.5066 901.1169 71.6343 -77451.2748 6200.3194 0.0000 0.0000 16201.3085 -52481.0416 337.0277 7.9012 14.7147 240990.2116 ENERGY: 298 420.2910 1180.9685 900.3081 73.3736 -77476.6766 6192.4737 0.0000 0.0000 16227.5161 -52481.7457 337.5729 -49.9809 -41.2492 240990.2116 ENERGY: 299 412.0044 1194.6817 900.8839 74.7601 -77484.3484 6188.7554 0.0000 0.0000 16231.4387 -52481.8242 337.6545 -94.7881 -83.4331 240990.2116 TIMING: 300 CPU: 1549.94, 5.08096/step Wall: 1549.94, 5.08096/step, 0.282276 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 397.8818 1211.4897 902.3644 75.4490 -77471.1262 6190.4231 0.0000 0.0000 16212.1316 -52481.3866 337.2529 -112.7686 -98.9813 240990.2116 ENERGY: 301 385.9449 1222.5652 903.6964 75.1128 -77441.0202 6197.7762 0.0000 0.0000 16175.1203 -52480.8043 336.4830 -98.8868 -84.1887 240990.2116 ENERGY: 302 384.8849 1221.1082 904.1667 73.6831 -77402.7790 6210.0706 0.0000 0.0000 16128.8954 -52479.9701 335.5214 -57.9015 -43.8291 240990.2116 ENERGY: 303 392.8191 1208.0012 903.9389 71.5514 -77366.4438 6224.9625 0.0000 0.0000 16086.3204 -52478.8501 334.6357 0.2783 12.5966 240990.2116 ENERGY: 304 397.9070 1189.7874 903.7851 69.4316 -77341.1646 6239.1747 0.0000 0.0000 16062.6711 -52478.4078 334.1437 63.1567 73.3582 240990.2116 ENERGY: 305 392.4026 1175.5223 904.3247 67.9640 -77333.5341 6250.5514 0.0000 0.0000 16063.6341 -52479.1349 334.1638 117.2207 125.8409 240990.2116 ENERGY: 306 382.4666 1172.5427 905.4532 67.4078 -77346.0801 6258.2876 0.0000 0.0000 16079.9640 -52479.9582 334.5035 149.2270 157.0910 240990.2116 ENERGY: 307 379.8202 1179.2505 906.5559 67.5759 -77375.9761 6261.6574 0.0000 0.0000 16101.3602 -52479.7560 334.9486 151.2296 158.5898 240990.2116 ENERGY: 308 385.8600 1183.8937 907.0861 67.9217 -77414.8536 6260.6804 0.0000 0.0000 16130.1811 -52479.2307 335.5481 127.2765 134.1683 240990.2116 ENERGY: 309 390.2502 1176.0557 906.8517 67.7721 -77450.9127 6257.1402 0.0000 0.0000 16173.1212 -52479.7217 336.4414 93.0216 100.2871 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 385.9767 1158.5673 905.9895 66.7732 -77474.2293 6252.7489 0.0000 0.0000 16222.7613 -52481.4125 337.4740 63.7606 72.5626 240990.2116 ENERGY: 311 379.3288 1144.4964 904.8025 65.2944 -77480.6993 6248.2677 0.0000 0.0000 16255.6810 -52482.8285 338.1588 46.2976 56.7940 240990.2116 ENERGY: 312 381.0055 1143.7290 903.7755 64.2743 -77472.3272 6244.8477 0.0000 0.0000 16252.1858 -52482.5095 338.0861 40.3121 52.3770 240990.2116 ENERGY: 313 391.6884 1153.2416 903.4157 64.4750 -77454.6025 6244.0873 0.0000 0.0000 16217.1391 -52480.5555 337.3570 46.9379 59.4279 240990.2116 ENERGY: 314 402.2303 1159.2311 903.8271 65.8915 -77434.5128 6246.6371 0.0000 0.0000 16177.9830 -52478.7128 336.5425 66.3827 78.1491 240990.2116 ENERGY: 315 406.5323 1149.5279 904.5595 67.9857 -77419.1867 6251.8010 0.0000 0.0000 16160.1959 -52478.5844 336.1725 92.9653 103.3624 240990.2116 ENERGY: 316 407.8105 1126.9840 904.8703 70.4018 -77414.0989 6258.2131 0.0000 0.0000 16165.9279 -52479.8913 336.2917 114.7148 124.2234 240990.2116 ENERGY: 317 410.4902 1109.6601 904.2456 73.2918 -77421.6332 6265.1424 0.0000 0.0000 16177.9411 -52480.8620 336.5416 122.0291 131.8458 240990.2116 ENERGY: 318 411.4437 1112.6805 902.7519 76.9829 -77440.3773 6273.1532 0.0000 0.0000 16182.8286 -52480.5365 336.6433 116.2416 126.7268 240990.2116 ENERGY: 319 404.8001 1131.8196 900.7563 81.4253 -77465.6400 6283.1607 0.0000 0.0000 16183.7851 -52479.8929 336.6632 106.0891 116.2826 240990.2116 TIMING: 320 CPU: 1651.54, 5.08022/step Wall: 1651.54, 5.08022/step, 0.254011 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 393.8682 1149.8001 898.6918 85.8700 -77491.4379 6294.7503 0.0000 0.0000 16188.2821 -52480.1756 336.7567 96.7612 105.4144 240990.2116 ENERGY: 321 391.2931 1155.4074 897.2599 89.0251 -77512.2463 6305.6249 0.0000 0.0000 16192.6699 -52480.9660 336.8480 86.2029 93.2791 240990.2116 ENERGY: 322 403.8156 1151.3014 897.3025 89.7108 -77524.1377 6313.8306 0.0000 0.0000 16187.1521 -52481.0247 336.7332 73.5361 80.2514 240990.2116 ENERGY: 323 421.5234 1145.9519 899.1824 87.4849 -77525.3393 6319.6162 0.0000 0.0000 16171.2234 -52480.3570 336.4019 65.2432 73.1766 240990.2116 ENERGY: 324 428.1790 1144.7303 902.2759 82.6734 -77516.4480 6324.4594 0.0000 0.0000 16154.1345 -52479.9954 336.0464 69.5514 79.3696 240990.2116 ENERGY: 325 419.9567 1148.2952 905.1293 76.1123 -77500.2405 6328.5393 0.0000 0.0000 16142.0922 -52480.1155 335.7959 84.4383 95.6474 240990.2116 ENERGY: 326 407.3310 1153.1788 906.3297 69.1036 -77480.9874 6330.1330 0.0000 0.0000 16134.8880 -52480.0232 335.6460 96.3745 108.1721 240990.2116 ENERGY: 327 399.4840 1152.9190 905.5282 63.2441 -77463.0468 6328.0357 0.0000 0.0000 16134.1844 -52479.6513 335.6314 93.6285 105.2946 240990.2116 ENERGY: 328 394.9612 1143.6757 903.6131 59.7788 -77449.3298 6323.2669 0.0000 0.0000 16144.1351 -52479.8989 335.8384 74.7785 86.2202 240990.2116 ENERGY: 329 390.1590 1130.2761 901.7147 59.0201 -77440.3175 6317.7717 0.0000 0.0000 16160.3203 -52481.0555 336.1751 44.5166 55.9714 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 389.6529 1123.1613 900.2581 60.3919 -77434.5466 6312.5572 0.0000 0.0000 16166.4575 -52482.0678 336.3027 6.2693 17.7465 240990.2116 ENERGY: 331 400.7854 1128.2020 899.0052 62.8693 -77429.6431 6307.9459 0.0000 0.0000 16149.2301 -52481.6052 335.9444 -36.0380 -25.2491 240990.2116 ENERGY: 332 419.7352 1141.8029 897.4645 65.3126 -77423.0449 6303.4357 0.0000 0.0000 16115.3914 -52479.9026 335.2404 -75.1084 -65.7144 240990.2116 ENERGY: 333 431.0697 1155.4081 895.0973 66.6410 -77412.6487 6297.5078 0.0000 0.0000 16088.1922 -52478.7327 334.6746 -101.6635 -93.3496 240990.2116 ENERGY: 334 425.4551 1162.3465 891.4881 66.1675 -77397.9187 6289.4771 0.0000 0.0000 16083.7197 -52479.2647 334.5816 -108.2013 -100.3271 240990.2116 ENERGY: 335 412.6413 1161.8605 886.6089 64.1163 -77380.8923 6280.5246 0.0000 0.0000 16094.4843 -52480.6564 334.8055 -95.5047 -87.0656 240990.2116 ENERGY: 336 410.0273 1158.5092 880.8916 61.7430 -77365.0893 6271.5717 0.0000 0.0000 16101.3204 -52481.0261 334.9477 -71.0311 -61.3354 240990.2116 ENERGY: 337 420.8446 1156.7520 875.1232 60.6728 -77353.6317 6261.7128 0.0000 0.0000 16098.4906 -52480.0357 334.8889 -41.9599 -30.9288 240990.2116 ENERGY: 338 431.4147 1156.6250 870.3171 61.9299 -77347.9570 6249.4362 0.0000 0.0000 16099.0900 -52479.1440 334.9013 -10.5220 1.0134 240990.2116 ENERGY: 339 430.2945 1156.4412 867.2721 65.4158 -77348.0202 6234.0079 0.0000 0.0000 16114.8617 -52479.7271 335.2294 20.0621 31.3565 240990.2116 TIMING: 340 CPU: 1753.17, 5.08112/step Wall: 1753.17, 5.08112/step, 0.225827 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 422.2402 1158.8280 866.0965 70.1331 -77351.9946 6214.9764 0.0000 0.0000 16138.6373 -52481.0831 335.7240 41.5459 52.2458 240990.2116 ENERGY: 341 419.0986 1169.5815 866.1112 74.7342 -77356.0579 6191.9155 0.0000 0.0000 16153.1530 -52481.4641 336.0260 44.8704 55.2779 240990.2116 ENERGY: 342 422.4500 1187.9540 866.1885 77.7931 -77354.9802 6165.7123 0.0000 0.0000 16154.6202 -52480.2620 336.0565 30.4808 40.9712 240990.2116 ENERGY: 343 422.5044 1202.1487 865.4123 78.0929 -77344.5207 6137.8444 0.0000 0.0000 16159.4618 -52479.0561 336.1572 6.5923 16.5640 240990.2116 ENERGY: 344 413.7565 1200.4860 863.5838 75.5034 -77324.0893 6108.7363 0.0000 0.0000 16182.3124 -52479.7109 336.6326 -24.3492 -15.4491 240990.2116 ENERGY: 345 404.6732 1185.9262 861.3113 71.5245 -77297.6222 6079.5688 0.0000 0.0000 16213.1422 -52481.4760 337.2739 -67.8854 -59.6847 240990.2116 ENERGY: 346 407.1603 1174.1345 859.6093 68.3341 -77271.9179 6053.0062 0.0000 0.0000 16227.6640 -52482.0094 337.5760 -128.7723 -120.2213 240990.2116 ENERGY: 347 420.2836 1177.8284 859.1910 67.2352 -77253.2286 6030.4378 0.0000 0.0000 16217.4384 -52480.8141 337.3633 -204.2961 -194.4749 240990.2116 ENERGY: 348 431.0750 1195.5886 860.1151 68.0297 -77244.7382 6012.2630 0.0000 0.0000 16198.3120 -52479.3548 336.9654 -282.4773 -271.4840 240990.2116 ENERGY: 349 430.9673 1213.5073 861.9869 69.5373 -77246.3956 5999.5569 0.0000 0.0000 16191.9986 -52478.8413 336.8341 -347.7927 -337.3512 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 425.0246 1217.4192 864.2453 70.4867 -77255.6644 5992.3371 0.0000 0.0000 16206.5990 -52479.5525 337.1378 -393.7804 -384.9528 240990.2116 ENERGY: 351 422.3760 1206.2273 866.3559 70.0552 -77267.1485 5988.7945 0.0000 0.0000 16232.6392 -52480.7005 337.6795 -421.2820 -413.3804 240990.2116 ENERGY: 352 422.7767 1192.1988 867.8070 68.0696 -77273.4450 5987.5057 0.0000 0.0000 16253.7100 -52481.3771 338.1178 -429.4797 -420.2223 240990.2116 ENERGY: 353 418.6150 1186.7735 868.1315 65.1779 -77268.0292 5988.7857 0.0000 0.0000 16259.1459 -52481.3998 338.2309 -413.0554 -401.2961 240990.2116 ENERGY: 354 408.5672 1188.3605 867.3968 62.7010 -77248.4835 5993.0177 0.0000 0.0000 16247.2790 -52481.1613 337.9840 -372.3627 -358.8344 240990.2116 ENERGY: 355 401.8957 1186.2527 866.5099 61.8247 -77217.8202 5999.4713 0.0000 0.0000 16221.1791 -52480.6867 337.4411 -317.2556 -303.9217 240990.2116 ENERGY: 356 406.1165 1173.7286 866.5672 62.7728 -77183.1403 6006.4569 0.0000 0.0000 16187.7206 -52479.7777 336.7451 -261.3041 -249.5495 240990.2116 ENERGY: 357 415.7934 1154.7337 867.9591 64.7949 -77153.0293 6011.5210 0.0000 0.0000 16159.3508 -52478.8764 336.1549 -213.6651 -203.5736 240990.2116 ENERGY: 358 419.3484 1139.2346 870.1262 66.8101 -77135.2801 6012.4399 0.0000 0.0000 16148.7262 -52478.5947 335.9339 -176.9700 -168.1369 240990.2116 ENERGY: 359 414.4376 1132.6747 872.0730 67.9806 -77135.0386 6009.0139 0.0000 0.0000 16159.8302 -52479.0286 336.1649 -151.7087 -143.6165 240990.2116 TIMING: 360 CPU: 1854.77, 5.0802/step Wall: 1854.77, 5.0802/step, 0.197563 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 409.9481 1131.0597 873.2131 67.9347 -77152.2997 6003.3321 0.0000 0.0000 16187.1981 -52479.6138 336.7342 -137.5225 -130.0680 240990.2116 ENERGY: 361 412.2788 1127.3518 873.7721 66.8565 -77181.1005 5998.0542 0.0000 0.0000 16222.7211 -52480.0660 337.4732 -133.2599 -125.9491 240990.2116 ENERGY: 362 415.7259 1120.5658 874.4238 65.3836 -77211.5696 5995.1045 0.0000 0.0000 16259.7404 -52480.6257 338.2433 -134.8472 -126.4118 240990.2116 ENERGY: 363 410.5191 1115.8236 875.7176 64.2198 -77234.5057 5996.2015 0.0000 0.0000 16290.6382 -52481.3859 338.8860 -136.0939 -125.6531 240990.2116 ENERGY: 364 397.1722 1115.6543 877.8172 63.8017 -77245.1343 6003.0364 0.0000 0.0000 16305.8118 -52481.8407 339.2017 -133.6709 -121.6225 240990.2116 ENERGY: 365 387.1180 1115.9879 880.6674 64.2071 -77244.2936 6015.7897 0.0000 0.0000 16298.8503 -52481.6731 339.0568 -130.3759 -117.7774 240990.2116 ENERGY: 366 388.6808 1113.7181 884.2563 65.1833 -77237.1117 6032.7439 0.0000 0.0000 16271.5990 -52480.9304 338.4899 -129.5438 -117.4262 240990.2116 ENERGY: 367 397.1439 1113.4674 888.4263 66.2870 -77231.0696 6051.2783 0.0000 0.0000 16234.6364 -52479.8302 337.7210 -130.6038 -118.9604 240990.2116 ENERGY: 368 401.4449 1121.3234 892.4774 67.1718 -77234.0356 6068.8730 0.0000 0.0000 16203.8510 -52478.8941 337.0806 -128.8777 -118.4128 240990.2116 ENERGY: 369 398.0183 1134.9736 895.2344 67.7614 -77251.8586 6084.6724 0.0000 0.0000 16192.4213 -52478.7771 336.8429 -121.1700 -112.9290 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 394.0074 1146.4230 895.6821 68.1021 -77285.9726 6100.2117 0.0000 0.0000 16202.0980 -52479.4483 337.0442 -106.2040 -100.6189 240990.2116 ENERGY: 371 396.5765 1151.3266 893.6587 68.1968 -77332.1595 6117.6974 0.0000 0.0000 16224.6345 -52480.0691 337.5130 -82.5116 -78.3628 240990.2116 ENERGY: 372 402.6987 1150.9726 890.1785 68.1541 -77381.8968 6137.9464 0.0000 0.0000 16251.5103 -52480.4363 338.0721 -46.5531 -41.7856 240990.2116 ENERGY: 373 402.6039 1149.9194 887.0474 68.3112 -77425.4170 6160.0745 0.0000 0.0000 16276.2593 -52481.2013 338.5869 4.3133 11.7994 240990.2116 ENERGY: 374 392.2956 1153.0838 885.9280 68.9211 -77454.1896 6183.1922 0.0000 0.0000 16288.6016 -52482.1673 338.8436 70.1807 81.6781 240990.2116 ENERGY: 375 379.1229 1161.6646 887.4665 69.7678 -77463.0638 6206.6274 0.0000 0.0000 16275.9099 -52482.5047 338.5796 146.4837 161.6123 240990.2116 ENERGY: 376 373.3991 1171.5296 890.7941 70.2249 -77451.2391 6229.1021 0.0000 0.0000 16234.5548 -52481.6345 337.7193 225.8253 242.7353 240990.2116 ENERGY: 377 376.5846 1176.9796 893.9694 69.6980 -77423.4935 6249.1170 0.0000 0.0000 16177.1166 -52480.0283 336.5245 301.8620 318.1678 240990.2116 ENERGY: 378 380.3953 1176.5704 895.2748 68.0516 -77390.2648 6265.6168 0.0000 0.0000 16125.4553 -52478.9005 335.4498 369.6615 383.6452 240990.2116 ENERGY: 379 377.3939 1174.8708 894.2407 65.7093 -77364.1838 6277.9399 0.0000 0.0000 16095.1488 -52478.8804 334.8193 423.4365 434.0698 240990.2116 TIMING: 380 CPU: 1956.4, 5.0813/step Wall: 1956.4, 5.0813/step, 0.169377 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 369.9190 1178.4515 891.6560 63.4187 -77354.9497 6285.9501 0.0000 0.0000 16085.8600 -52479.6944 334.6261 454.0673 461.6754 240990.2116 ENERGY: 381 366.8381 1190.0093 888.9336 61.8840 -77365.1902 6290.6032 0.0000 0.0000 16086.7103 -52480.2117 334.6438 455.3679 461.5168 240990.2116 ENERGY: 382 372.6245 1204.8343 887.3311 61.4461 -77390.9526 6293.7111 0.0000 0.0000 16091.1732 -52479.8323 334.7366 430.8707 437.0153 240990.2116 ENERGY: 383 382.1424 1212.6479 887.1883 61.9191 -77424.8657 6296.7556 0.0000 0.0000 16104.9531 -52479.2592 335.0233 392.6910 399.8653 240990.2116 ENERGY: 384 387.2168 1205.5977 887.6959 62.6944 -77459.2931 6300.2990 0.0000 0.0000 16136.0317 -52479.7578 335.6698 354.6750 363.3353 240990.2116 ENERGY: 385 386.7083 1186.7844 887.6135 63.1186 -77487.7134 6304.8696 0.0000 0.0000 16177.1333 -52481.4858 336.5248 325.1223 335.6730 240990.2116 ENERGY: 386 387.4615 1169.2941 886.1817 62.9207 -77504.6276 6311.4374 0.0000 0.0000 16204.4393 -52482.8929 337.0929 306.0248 318.8861 240990.2116 ENERGY: 387 394.9221 1163.5256 883.3802 62.3648 -77505.7176 6320.1196 0.0000 0.0000 16198.8396 -52482.5656 336.9764 297.0720 311.5750 240990.2116 ENERGY: 388 405.4983 1166.3574 879.7951 61.9910 -77489.2651 6329.9245 0.0000 0.0000 16164.7396 -52480.9592 336.2670 297.9382 312.5678 240990.2116 ENERGY: 389 410.3657 1165.5306 876.4609 62.1179 -77457.4945 6338.9121 0.0000 0.0000 16124.3851 -52479.7221 335.4275 307.2086 320.3968 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 405.5139 1154.9535 874.5965 62.5214 -77417.4278 6344.9874 0.0000 0.0000 16095.0044 -52479.8509 334.8163 319.0213 330.2957 240990.2116 ENERGY: 391 395.5364 1143.0496 875.1172 62.6335 -77380.1107 6347.9956 0.0000 0.0000 16075.2866 -52480.4919 334.4062 325.5864 335.6080 240990.2116 ENERGY: 392 387.8536 1143.9810 878.0015 62.0639 -77357.7641 6349.5470 0.0000 0.0000 16055.9928 -52480.3244 334.0048 321.4490 330.6918 240990.2116 ENERGY: 393 385.6142 1161.2436 881.8979 60.8891 -77359.2943 6351.1798 0.0000 0.0000 16039.4648 -52479.0049 333.6610 306.0722 314.3931 240990.2116 ENERGY: 394 386.7934 1181.3888 884.7053 59.5637 -77386.3606 6352.3894 0.0000 0.0000 16043.5356 -52477.9845 333.7457 283.0959 289.3516 240990.2116 ENERGY: 395 388.0889 1187.8592 885.1618 58.6857 -77431.9119 6351.9367 0.0000 0.0000 16081.1781 -52479.0014 334.5287 257.2337 261.6805 240990.2116 ENERGY: 396 387.8574 1179.8000 883.9329 58.7707 -77482.0358 6350.9196 0.0000 0.0000 16139.3725 -52481.3828 335.7393 237.4982 242.6261 240990.2116 ENERGY: 397 386.1328 1172.0708 882.9938 60.0624 -77521.5238 6350.4914 0.0000 0.0000 16186.6499 -52483.1227 336.7228 232.7394 241.4525 240990.2116 ENERGY: 398 384.1914 1177.5281 884.0367 62.3445 -77539.6467 6348.6975 0.0000 0.0000 16199.6570 -52483.1914 336.9934 245.8083 258.2856 240990.2116 ENERGY: 399 384.9596 1194.0316 887.3176 64.9015 -77533.6535 6342.6732 0.0000 0.0000 16177.6408 -52482.1293 336.5354 271.9250 286.0455 240990.2116 TIMING: 400 CPU: 2058.03, 5.08181/step Wall: 2058.03, 5.08181/step, 0.141162 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 392.1246 1209.4236 891.7419 66.8530 -77508.8974 6331.9228 0.0000 0.0000 16135.9034 -52480.9281 335.6671 302.7546 316.0596 240990.2116 ENERGY: 401 406.5342 1215.4241 895.7508 67.6277 -77475.8291 6317.8951 0.0000 0.0000 16092.5319 -52480.0654 334.7649 329.5019 340.6363 240990.2116 ENERGY: 402 423.1220 1213.8135 898.1059 67.1813 -77445.7088 6303.3556 0.0000 0.0000 16060.5988 -52479.5316 334.1006 345.3313 354.8943 240990.2116 ENERGY: 403 433.4115 1210.5360 898.1363 65.9548 -77426.2446 6291.5719 0.0000 0.0000 16047.2635 -52479.3706 333.8232 347.9732 356.8301 240990.2116 ENERGY: 404 433.0236 1208.8014 895.8033 64.6290 -77419.0516 6283.8942 0.0000 0.0000 16053.0583 -52479.8417 333.9438 334.9285 343.6903 240990.2116 ENERGY: 405 425.8540 1207.9771 892.0090 63.7265 -77419.7541 6279.1611 0.0000 0.0000 16070.4007 -52480.6257 334.3045 302.6774 311.9769 240990.2116 ENERGY: 406 419.0926 1205.0558 888.5169 63.3813 -77420.7649 6275.4236 0.0000 0.0000 16088.1352 -52481.1594 334.6734 252.0426 262.4083 240990.2116 ENERGY: 407 415.1953 1198.5179 886.9086 63.4854 -77415.6586 6271.9941 0.0000 0.0000 16098.2597 -52481.2975 334.8841 190.7693 202.7910 240990.2116 ENERGY: 408 410.8950 1190.6232 887.4641 63.9575 -77402.0432 6269.3727 0.0000 0.0000 16098.6362 -52481.0945 334.8919 130.8858 144.5361 240990.2116 ENERGY: 409 403.6788 1183.8714 889.2047 64.8038 -77382.0681 6267.3521 0.0000 0.0000 16092.4125 -52480.7448 334.7624 81.3837 95.2706 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 396.8766 1177.8288 890.8623 65.9431 -77361.3356 6264.4933 0.0000 0.0000 16084.7710 -52480.5605 334.6035 43.4852 55.8705 240990.2116 ENERGY: 411 396.7951 1172.1010 891.6868 67.0365 -77346.5702 6259.6365 0.0000 0.0000 16078.7014 -52480.6128 334.4772 14.5393 24.3676 240990.2116 ENERGY: 412 405.3019 1169.6868 891.7336 67.5757 -77342.5597 6253.2501 0.0000 0.0000 16074.4662 -52480.5453 334.3891 -5.9783 1.9216 240990.2116 ENERGY: 413 416.9674 1173.9134 891.7955 67.2633 -77350.2980 6246.5683 0.0000 0.0000 16073.5817 -52480.2084 334.3707 -14.3974 -7.2108 240990.2116 ENERGY: 414 424.5200 1182.8070 892.8775 66.3596 -77367.1080 6239.9960 0.0000 0.0000 16080.4920 -52480.0558 334.5144 -7.8447 -0.5820 240990.2116 ENERGY: 415 426.4085 1190.0580 895.4095 65.5793 -77388.1367 6233.5465 0.0000 0.0000 16096.4912 -52480.6437 334.8473 11.4335 19.2184 240990.2116 ENERGY: 416 427.7715 1192.7324 898.8887 65.5568 -77408.1071 6228.2064 0.0000 0.0000 16113.4203 -52481.5311 335.1994 37.6747 46.5476 240990.2116 ENERGY: 417 433.6421 1194.2879 902.1757 66.3149 -77423.1158 6224.9986 0.0000 0.0000 16120.1158 -52481.5808 335.3387 65.3816 75.6990 240990.2116 ENERGY: 418 442.1709 1198.3585 904.1918 67.1885 -77432.0687 6223.6942 0.0000 0.0000 16115.6180 -52480.8469 335.2452 91.0869 102.7448 240990.2116 ENERGY: 419 446.0391 1204.9814 904.6409 67.2831 -77436.4845 6223.6717 0.0000 0.0000 16109.5777 -52480.2904 335.1195 114.3222 126.9823 240990.2116 TIMING: 420 CPU: 2159.64, 5.08058/step Wall: 2159.64, 5.08058/step, 0.112902 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 440.5504 1213.9068 904.2359 66.0577 -77439.8502 6224.8698 0.0000 0.0000 16109.7947 -52480.4349 335.1240 135.0447 148.3688 240990.2116 ENERGY: 421 428.6769 1226.1118 904.3297 63.6495 -77446.0504 6227.3665 0.0000 0.0000 16115.1371 -52480.7789 335.2352 150.5681 163.8465 240990.2116 ENERGY: 422 417.6909 1239.3190 906.1613 60.9004 -77457.4888 6230.8477 0.0000 0.0000 16121.9977 -52480.5719 335.3779 155.9830 167.6663 240990.2116 ENERGY: 423 412.4351 1245.7082 909.8542 59.0284 -77474.3088 6233.4621 0.0000 0.0000 16133.8784 -52479.9424 335.6250 144.6219 153.1734 240990.2116 ENERGY: 424 412.6236 1239.8060 914.0389 58.9399 -77494.5640 6231.2193 0.0000 0.0000 16157.6081 -52480.3282 336.1187 109.4972 114.4399 240990.2116 ENERGY: 425 415.0514 1227.2827 916.7209 60.7180 -77514.2162 6224.8526 0.0000 0.0000 16188.3754 -52481.2152 336.7587 54.8380 58.5602 240990.2116 ENERGY: 426 416.3588 1217.8875 916.5400 63.7845 -77527.7345 6217.9760 0.0000 0.0000 16213.6246 -52481.5631 337.2839 -5.6110 -0.5099 240990.2116 ENERGY: 427 413.9396 1213.6058 913.4563 67.4172 -77530.0700 6212.7966 0.0000 0.0000 16227.6561 -52481.1983 337.5758 -59.1681 -51.0339 240990.2116 ENERGY: 428 407.0486 1208.0645 908.6624 71.0151 -77519.6892 6209.4966 0.0000 0.0000 16234.7819 -52480.6202 337.7241 -96.9538 -86.0865 240990.2116 ENERGY: 429 398.9923 1194.5848 904.0579 74.0071 -77500.1312 6205.4370 0.0000 0.0000 16242.5811 -52480.4711 337.8863 -118.5001 -105.8104 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 396.7509 1174.0077 901.5462 75.7431 -77479.2825 6197.3915 0.0000 0.0000 16252.9677 -52480.8753 338.1024 -127.7881 -114.4644 240990.2116 ENERGY: 431 405.3844 1156.0330 902.1676 75.6830 -77466.1087 6185.1073 0.0000 0.0000 16260.5428 -52481.1907 338.2600 -127.7814 -113.9941 240990.2116 ENERGY: 432 421.9105 1151.5843 905.3448 73.7479 -77465.8907 6171.1246 0.0000 0.0000 16261.4164 -52480.7621 338.2781 -116.2486 -102.6240 240990.2116 ENERGY: 433 436.8092 1162.0563 908.9373 70.3782 -77477.3540 6157.4611 0.0000 0.0000 16261.7222 -52479.9897 338.2845 -92.2060 -80.2144 240990.2116 ENERGY: 434 443.0249 1177.3252 910.4781 66.3940 -77493.9482 6144.5337 0.0000 0.0000 16272.2413 -52479.9509 338.5033 -61.0305 -52.2823 240990.2116 ENERGY: 435 441.9944 1186.1739 908.6416 62.9962 -77507.5927 6132.9873 0.0000 0.0000 16293.8125 -52480.9868 338.9520 -33.1410 -27.3711 240990.2116 ENERGY: 436 439.2253 1187.7722 903.8147 61.4636 -77511.5552 6124.9329 0.0000 0.0000 16312.0928 -52482.2537 339.3323 -15.8499 -11.1294 240990.2116 ENERGY: 437 435.7968 1191.0782 897.6921 62.3493 -77501.0622 6122.5205 0.0000 0.0000 16308.9647 -52482.6606 339.2672 -9.9020 -3.2169 240990.2116 ENERGY: 438 427.7143 1202.7819 892.3469 65.0337 -77473.5306 6125.6903 0.0000 0.0000 16277.9681 -52481.9954 338.6224 -10.6674 -0.0373 240990.2116 ENERGY: 439 413.8785 1217.0590 889.1519 68.1831 -77429.6813 6132.1402 0.0000 0.0000 16228.3596 -52480.9090 337.5905 -12.5645 1.7747 240990.2116 TIMING: 440 CPU: 2261.26, 5.08078/step Wall: 2261.26, 5.08078/step, 0.0846797 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 401.1669 1220.8459 888.1264 70.5898 -77375.2620 6138.7522 0.0000 0.0000 16175.4575 -52480.3233 336.4900 -13.0389 3.1582 240990.2116 ENERGY: 441 398.3599 1209.9297 888.4511 71.6986 -77320.5364 6143.5951 0.0000 0.0000 16128.1953 -52480.3067 335.5068 -11.3317 5.3777 240990.2116 ENERGY: 442 405.5283 1194.7643 889.3700 71.6433 -77276.8445 6147.4328 0.0000 0.0000 16088.0758 -52480.0301 334.6722 -1.8968 14.6156 240990.2116 ENERGY: 443 412.6485 1189.2427 890.3788 70.9265 -77252.7734 6151.8086 0.0000 0.0000 16058.4844 -52479.2837 334.0566 22.4955 38.6437 240990.2116 ENERGY: 444 410.0355 1197.5937 891.0449 70.0190 -77252.3222 6156.7518 0.0000 0.0000 16048.1571 -52478.7202 333.8418 64.1006 78.3294 240990.2116 ENERGY: 445 398.3939 1211.5863 890.9844 69.1510 -77275.1015 6162.1847 0.0000 0.0000 16064.0092 -52478.7920 334.1716 115.5698 125.8592 240990.2116 ENERGY: 446 387.3448 1217.6031 889.9780 68.3609 -77316.6996 6169.4895 0.0000 0.0000 16104.4185 -52479.5048 335.0122 164.9365 169.8233 240990.2116 ENERGY: 447 385.1089 1208.3709 888.0791 67.6861 -77368.8044 6180.4355 0.0000 0.0000 16158.3734 -52480.7506 336.1346 201.1879 202.0012 240990.2116 ENERGY: 448 390.7729 1190.4313 885.5961 67.2873 -77420.5289 6196.4213 0.0000 0.0000 16207.9831 -52482.0368 337.1666 222.3785 222.4083 240990.2116 ENERGY: 449 396.2807 1178.8614 882.9943 67.2721 -77461.6240 6218.1177 0.0000 0.0000 16235.5516 -52482.5461 337.7401 234.4207 238.0397 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 395.0028 1182.1355 880.7593 67.4435 -77485.8327 6243.6694 0.0000 0.0000 16234.9989 -52481.8234 337.7286 246.2048 255.0925 240990.2116 ENERGY: 451 387.8148 1191.9465 879.2258 67.5669 -77492.4760 6268.5832 0.0000 0.0000 16216.6890 -52480.6497 337.3477 261.0554 273.9676 240990.2116 ENERGY: 452 381.5250 1192.1949 878.5704 67.8903 -77484.9687 6288.5583 0.0000 0.0000 16195.6957 -52480.5339 336.9110 276.5960 291.2156 240990.2116 ENERGY: 453 382.6226 1179.2252 878.9741 68.9457 -77467.3449 6302.0323 0.0000 0.0000 16174.0948 -52481.4502 336.4616 289.3977 304.8330 240990.2116 ENERGY: 454 392.1776 1165.2536 880.7584 70.7653 -77442.7938 6310.5211 0.0000 0.0000 16141.5750 -52481.7428 335.7851 300.3792 316.3486 240990.2116 ENERGY: 455 404.8932 1160.6039 884.2913 72.6261 -77414.6469 6316.2439 0.0000 0.0000 16095.3138 -52480.6746 334.8228 312.5192 328.0570 240990.2116 ENERGY: 456 412.3805 1163.2035 889.5650 73.6272 -77388.0873 6320.3521 0.0000 0.0000 16049.6160 -52479.3430 333.8721 326.5334 339.5435 240990.2116 ENERGY: 457 409.2053 1166.7328 895.7636 73.3576 -77370.1132 6323.6781 0.0000 0.0000 16022.3843 -52478.9915 333.3057 338.2250 347.6528 240990.2116 ENERGY: 458 397.4867 1170.6897 901.4625 72.0504 -77366.7234 6326.7089 0.0000 0.0000 16018.6792 -52479.6459 333.2286 341.8941 347.9101 240990.2116 ENERGY: 459 385.1297 1179.2843 905.3614 70.3115 -77379.4600 6328.8702 0.0000 0.0000 16030.1209 -52480.3819 333.4666 333.8958 337.9110 240990.2116 TIMING: 460 CPU: 2362.88, 5.08114/step Wall: 2362.88, 5.08114/step, 0.0564572 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 379.0019 1192.6579 906.7305 68.8460 -77403.7545 6328.7432 0.0000 0.0000 16047.2789 -52480.4960 333.8235 317.1041 321.0736 240990.2116 ENERGY: 461 380.3897 1202.6617 905.5137 68.2970 -77430.5617 6324.6859 0.0000 0.0000 16068.6240 -52480.3897 334.2676 301.0856 306.1771 240990.2116 ENERGY: 462 386.8842 1199.7911 902.4818 68.9458 -77450.2774 6315.8239 0.0000 0.0000 16095.5767 -52480.7739 334.8282 296.2540 303.5869 240990.2116 ENERGY: 463 396.5108 1183.7688 898.8861 70.3947 -77456.4751 6302.6024 0.0000 0.0000 16122.6926 -52481.6196 335.3923 309.2440 319.5975 240990.2116 ENERGY: 464 408.0528 1165.1734 895.6052 71.7649 -77447.0895 6285.9982 0.0000 0.0000 16138.3999 -52482.0952 335.7191 339.0970 352.6953 240990.2116 ENERGY: 465 418.5492 1154.9193 892.9400 72.3556 -77423.5665 6266.5538 0.0000 0.0000 16136.6229 -52481.6256 335.6821 378.5827 393.8911 240990.2116 ENERGY: 466 423.9374 1153.0609 891.1743 72.0187 -77389.4093 6245.0699 0.0000 0.0000 16123.2175 -52480.9307 335.4032 416.3197 431.0007 240990.2116 ENERGY: 467 423.4698 1151.6392 890.7213 70.9792 -77349.1836 6224.4792 0.0000 0.0000 16107.0264 -52480.8685 335.0664 442.1342 454.4477 240990.2116 ENERGY: 468 420.8990 1147.5490 891.5902 69.5604 -77308.5550 6208.8869 0.0000 0.0000 16088.9882 -52481.0813 334.6912 448.9141 458.9772 240990.2116 ENERGY: 469 419.0684 1146.2381 893.1101 68.0725 -77273.9169 6200.9697 0.0000 0.0000 16065.6678 -52480.7902 334.2061 434.2871 443.2799 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 415.3701 1152.4546 894.3629 66.7105 -77250.2324 6201.0374 0.0000 0.0000 16040.3250 -52479.9720 333.6789 402.6567 411.4512 240990.2116 ENERGY: 471 405.8957 1162.5909 894.9182 65.4247 -77239.3861 6207.4780 0.0000 0.0000 16023.5830 -52479.4956 333.3306 362.0990 370.8572 240990.2116 ENERGY: 472 393.5940 1167.8361 895.1373 63.9672 -77240.0815 6217.7057 0.0000 0.0000 16021.9269 -52479.9144 333.2961 318.8315 327.3449 240990.2116 ENERGY: 473 388.3921 1163.2389 895.8358 62.2236 -77249.3559 6229.4180 0.0000 0.0000 16029.4580 -52480.7896 333.4528 275.5049 283.7862 240990.2116 ENERGY: 474 396.6881 1152.4277 897.7570 60.5301 -77264.7549 6242.1571 0.0000 0.0000 16034.1363 -52481.0586 333.5501 235.8741 244.5249 240990.2116 ENERGY: 475 412.3752 1141.9517 901.1956 59.5160 -77285.1255 6256.7632 0.0000 0.0000 16032.9676 -52480.3562 333.5258 208.2504 217.7474 240990.2116 ENERGY: 476 421.8799 1133.5944 905.7896 59.6352 -77309.2180 6272.6869 0.0000 0.0000 16035.7343 -52479.8976 333.5834 200.4217 210.0805 240990.2116 ENERGY: 477 418.6977 1127.0788 910.6501 60.9554 -77334.0380 6287.6004 0.0000 0.0000 16048.2615 -52480.7942 333.8440 210.9235 220.7004 240990.2116 ENERGY: 478 409.4890 1125.4673 914.8892 63.3037 -77354.4481 6299.5940 0.0000 0.0000 16059.7535 -52481.9513 334.0830 233.1367 243.0550 240990.2116 ENERGY: 479 403.9058 1131.3426 917.9691 66.4325 -77365.4862 6307.9002 0.0000 0.0000 16056.2749 -52481.6610 334.0107 260.2033 270.0136 240990.2116 TIMING: 480 CPU: 2464.51, 5.08137/step Wall: 2464.51, 5.08137/step, 0.0282298 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 402.0968 1139.7430 919.4591 70.0106 -77364.7255 6311.0564 0.0000 0.0000 16042.1470 -52480.2125 333.7168 288.0047 296.9353 240990.2116 ENERGY: 481 396.8333 1141.0945 918.8293 73.5594 -77352.9667 6306.8884 0.0000 0.0000 16036.1389 -52479.6229 333.5918 314.0103 321.4094 240990.2116 ENERGY: 482 386.1912 1133.6972 915.9243 76.4903 -77333.5589 6295.0804 0.0000 0.0000 16045.3640 -52480.8115 333.7837 334.7789 341.5931 240990.2116 ENERGY: 483 377.6638 1129.3952 911.5597 78.2248 -77311.2090 6278.6937 0.0000 0.0000 16053.4785 -52482.1933 333.9525 347.9607 356.3824 240990.2116 ENERGY: 484 377.7113 1141.3934 907.3040 78.3594 -77290.8525 6262.1665 0.0000 0.0000 16042.3377 -52481.5802 333.7207 355.1291 366.9413 240990.2116 ENERGY: 485 382.5970 1166.0514 904.4651 76.8284 -77276.7802 6247.2120 0.0000 0.0000 16020.2887 -52479.3376 333.2621 360.3591 374.3447 240990.2116 ENERGY: 486 384.4390 1183.3969 903.3127 73.9972 -77271.6880 6232.4943 0.0000 0.0000 16015.6653 -52478.3827 333.1659 363.1762 376.7387 240990.2116 ENERGY: 487 383.3642 1179.9450 903.3673 70.6490 -77274.8471 6217.3763 0.0000 0.0000 16040.1971 -52479.9481 333.6762 359.1848 370.8256 240990.2116 ENERGY: 488 386.8345 1163.4654 904.1874 67.6405 -77281.5067 6203.6376 0.0000 0.0000 16073.9748 -52481.7666 334.3789 344.2262 354.6788 240990.2116 ENERGY: 489 396.5184 1150.3878 905.6511 65.3109 -77285.3544 6192.8081 0.0000 0.0000 16092.9188 -52481.7594 334.7730 319.3088 329.1482 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 403.0246 1147.3111 907.7747 63.4312 -77282.3958 6184.4596 0.0000 0.0000 16095.6053 -52480.7893 334.8288 288.5355 298.1820 240990.2116 ENERGY: 491 397.9044 1151.3155 910.6194 61.8865 -77273.2283 6177.2373 0.0000 0.0000 16093.5689 -52480.6964 334.7865 255.7707 264.9280 240990.2116 ENERGY: 492 386.0156 1160.9769 914.2869 61.0918 -77262.1311 6169.8832 0.0000 0.0000 16088.6011 -52481.2757 334.6831 218.6565 227.4749 240990.2116 ENERGY: 493 379.9159 1176.9939 918.7564 61.4997 -77254.1476 6161.1468 0.0000 0.0000 16074.8859 -52480.9490 334.3978 172.4504 180.8407 240990.2116 ENERGY: 494 383.9965 1194.9186 923.4494 62.9067 -77252.4389 6149.9664 0.0000 0.0000 16057.4419 -52479.7595 334.0349 116.5930 124.3017 240990.2116 ENERGY: 495 390.4951 1207.0025 927.0816 64.5426 -77256.3010 6136.7289 0.0000 0.0000 16050.9668 -52479.4835 333.9002 58.4093 65.8208 240990.2116 ENERGY: 496 391.7319 1211.9253 928.2664 65.7161 -77260.4272 6123.7118 0.0000 0.0000 16058.3951 -52480.6805 334.0548 8.6149 17.8753 240990.2116 ENERGY: 497 390.3516 1215.4647 926.2656 66.1649 -77256.9254 6112.9929 0.0000 0.0000 16063.8077 -52481.8779 334.1674 -24.1344 -11.3772 240990.2116 ENERGY: 498 394.1290 1221.0054 921.2512 65.9867 -77239.7995 6104.6863 0.0000 0.0000 16051.0870 -52481.6541 333.9027 -36.4226 -20.5569 240990.2116 ENERGY: 499 404.4330 1224.6931 914.1700 65.5144 -77209.0811 6097.2830 0.0000 0.0000 16022.6180 -52480.3697 333.3105 -28.9506 -12.1321 240990.2116 TIMING: 500 CPU: 2565.98, 5.07327/step Wall: 2565.98, 5.07327/step, 0 hours remaining, 50624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 500 414.7176 1219.6022 906.4819 65.1968 -77170.9862 6090.1231 0.0000 0.0000 15995.4492 -52479.4154 332.7453 -4.4215 10.4230 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: 2567.231689 CPUTime: 2567.231689 Memory: 50624 kB End of program