256 250 MHZ IP27 Processors Info: NAMD 2.2 for Origin2000-MPI Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.2 Origin2000-MPI 252 balder jphillip Info: Running on 252 processors. Info: 11328 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to /u/ac/jphillip/amber Info: Configuration file is brooks.namd 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: 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 16992 kB of memory in use. Info: Entering startup phase 1 with 17056 kB of memory in use. Info: Entering startup phase 2 with 20672 kB of memory in use. Info: Entering startup phase 3 with 20672 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 91296 kB of memory in use. Info: Entering startup phase 5 with 91296 kB of memory in use. Info: Entering startup phase 6 with 91296 kB of memory in use. Info: Entering startup phase 7 with 91296 kB of memory in use. Info: Finished startup with 91296 kB of memory in use. Info: PME using 64 processors for FFT and reciprocal sum. 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 -72142.3829 4122.0589 0.0000 0.0000 14361.9664 -52492.8607 298.7648 14944.6568 -2270.9357 240990.2116 ENERGY: 1 145.2364 508.5624 752.8893 15.8346 -72214.3870 4055.3620 0.0000 0.0000 14247.8108 -52488.6915 296.3901 -2451.2917 -2422.5295 240990.2116 ENERGY: 2 288.1575 880.6325 783.3147 32.0992 -72424.1912 3948.0988 0.0000 0.0000 14026.3342 -52465.5541 291.7828 -2704.8922 -2692.3616 240990.2116 ENERGY: 3 373.6604 1162.5920 821.2651 51.0630 -72722.3048 3861.3825 0.0000 0.0000 13999.9111 -52452.4307 291.2332 -2885.4584 -2896.5320 240990.2116 ENERGY: 4 353.6959 1175.0362 854.8949 65.3633 -73042.3971 3788.3620 0.0000 0.0000 14338.3303 -52466.7144 298.2731 -2974.2647 -3006.5137 240990.2116 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7484 3723.7745 0.0000 0.0000 14853.2530 -52491.3147 308.9848 -3020.0916 -3049.0833 240990.2116 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9663 3674.4475 0.0000 0.0000 15210.4566 -52500.7991 316.4155 -3050.2405 -3053.4443 240990.2116 ENERGY: 7 308.5787 950.0685 897.6831 63.7439 -73629.9539 3646.5954 0.0000 0.0000 15273.2737 -52490.0105 317.7223 -3049.6116 -3027.1909 240990.2116 ENERGY: 8 328.6361 1091.0772 901.3505 57.9716 -73675.5595 3639.5829 0.0000 0.0000 15182.1875 -52474.7538 315.8275 -2996.0733 -2967.6959 240990.2116 ENERGY: 9 315.0240 1156.8762 904.1698 54.9252 -73697.2248 3648.4029 0.0000 0.0000 15147.3486 -52470.4782 315.1027 -2905.9088 -2889.7021 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 10 300.8961 1088.6028 907.4039 55.4595 -73734.2359 3670.1184 0.0000 0.0000 15234.6394 -52477.1159 316.9186 -2826.6129 -2823.8850 240990.2116 ENERGY: 11 317.0578 974.0711 911.7246 58.7547 -73811.3327 3707.1126 0.0000 0.0000 15358.7824 -52483.8296 319.5011 -2785.5638 -2784.0373 240990.2116 ENERGY: 12 342.7677 937.8013 916.5801 63.0218 -73933.8030 3762.9380 0.0000 0.0000 15427.2690 -52483.4251 320.9258 -2762.6647 -2753.0214 240990.2116 ENERGY: 13 337.7367 1009.3959 919.7976 66.3829 -74090.5314 3837.2060 0.0000 0.0000 15441.3690 -52478.6433 321.2191 -2722.0116 -2707.9608 240990.2116 ENERGY: 14 303.3975 1104.6627 918.9487 67.5582 -74261.1337 3926.4442 0.0000 0.0000 15463.9892 -52476.1331 321.6896 -2655.7466 -2647.9339 240990.2116 ENERGY: 15 282.4928 1124.0830 913.7324 66.1332 -74423.3507 4028.1116 0.0000 0.0000 15530.3448 -52478.4529 323.0700 -2585.7308 -2587.6660 240990.2116 ENERGY: 16 299.1266 1055.6379 906.9678 62.5352 -74559.6462 4142.1933 0.0000 0.0000 15610.2183 -52482.9671 324.7316 -2526.3976 -2529.3819 240990.2116 ENERGY: 17 326.7572 977.8311 902.8899 57.9115 -74662.5299 4269.4161 0.0000 0.0000 15641.8516 -52485.8726 325.3896 -2461.5781 -2452.4425 240990.2116 ENERGY: 18 328.5901 971.5835 903.9740 53.7964 -74736.9994 4408.5958 0.0000 0.0000 15585.3015 -52485.1581 324.2132 -2361.1591 -2336.1486 240990.2116 ENERGY: 19 309.8567 1040.1394 909.0056 51.4731 -74799.3029 4555.5713 0.0000 0.0000 15452.3441 -52480.9126 321.4474 -2217.5359 -2185.3983 240990.2116 TIMING: 20 CPU: 57.7512, 0.3339/step Wall: 57.7512, 0.3339/step, 0.04452 hours remaining, 91296 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 -74871.0197 4704.5810 0.0000 0.0000 15306.0072 -52475.2369 318.4032 -2050.3529 -2024.5661 240990.2116 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5975 4850.6648 0.0000 0.0000 15228.4261 -52472.2426 316.7893 -1881.4987 -1868.8770 240990.2116 ENERGY: 22 359.2693 1050.6983 915.2429 55.8746 -75107.7703 4991.1978 0.0000 0.0000 15260.1321 -52475.3551 317.4489 -1717.2376 -1713.3676 240990.2116 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9915 5125.7703 0.0000 0.0000 15356.5394 -52482.0516 319.4544 -1555.2592 -1550.8862 240990.2116 ENERGY: 24 340.2677 1005.2287 911.8201 61.3797 -75484.2895 5254.8821 0.0000 0.0000 15425.7554 -52484.9559 320.8943 -1400.1244 -1390.9208 240990.2116 ENERGY: 25 338.9630 1096.6758 913.5353 63.9374 -75700.2312 5378.1403 0.0000 0.0000 15428.5437 -52480.4356 320.9523 -1262.0848 -1252.0060 240990.2116 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5120 5493.4823 0.0000 0.0000 15425.3852 -52474.0200 320.8866 -1145.0673 -1141.0001 240990.2116 ENERGY: 27 363.8986 1180.4141 921.4045 68.7138 -76109.4404 5599.1171 0.0000 0.0000 15501.6726 -52474.2197 322.4736 -1045.5411 -1047.8541 240990.2116 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3749 5695.9588 0.0000 0.0000 15654.3242 -52481.8644 325.6491 -960.8290 -961.6722 240990.2116 ENERGY: 29 310.1963 1050.5200 925.4630 70.5640 -76412.9799 5786.8578 0.0000 0.0000 15780.8059 -52488.5729 328.2802 -894.7542 -885.2798 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 -76519.6377 5873.4632 0.0000 0.0000 15792.4197 -52486.3762 328.5218 -848.6574 -828.3043 240990.2116 ENERGY: 31 328.8895 1135.9340 923.1356 67.0784 -76607.8143 5955.0211 0.0000 0.0000 15720.1500 -52477.6056 327.0184 -812.4030 -790.1196 240990.2116 ENERGY: 32 349.2859 1173.6353 919.4882 63.7243 -76691.4587 6030.0401 0.0000 0.0000 15682.9732 -52472.3117 326.2451 -772.5704 -758.2376 240990.2116 ENERGY: 33 347.0754 1133.3606 914.8647 60.1425 -76782.9348 6098.1573 0.0000 0.0000 15753.1021 -52476.2322 327.7039 -729.4316 -724.6206 240990.2116 ENERGY: 34 338.0137 1058.4220 910.8657 57.0702 -76888.4012 6160.8360 0.0000 0.0000 15879.0838 -52484.1098 330.3247 -697.0102 -694.2928 240990.2116 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1009 6220.1119 0.0000 0.0000 15955.8297 -52486.4755 331.9212 -683.2518 -675.1104 240990.2116 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5069 6276.8896 0.0000 0.0000 15950.7423 -52481.2602 331.8153 -677.1728 -664.0118 240990.2116 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1808 6331.2735 0.0000 0.0000 15932.6983 -52475.6105 331.4400 -658.3260 -646.8610 240990.2116 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4697 6383.9149 0.0000 0.0000 15977.0229 -52476.6959 332.3620 -617.7382 -611.9367 240990.2116 ENERGY: 39 375.9354 1102.2936 898.7986 55.5105 -77422.0572 6436.8127 0.0000 0.0000 16069.6361 -52483.0703 334.2886 -562.7325 -558.1936 240990.2116 TIMING: 40 CPU: 61.6011, 0.192496/step Wall: 61.6011, 0.192496/step, 0.0245967 hours remaining, 91296 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 -77473.2345 6491.1761 0.0000 0.0000 16126.1242 -52486.9239 335.4637 -501.7308 -490.4917 240990.2116 ENERGY: 41 398.4544 1030.5750 895.5181 56.8212 -77503.9940 6544.7180 0.0000 0.0000 16093.8336 -52484.0738 334.7920 -433.2807 -412.9890 240990.2116 ENERGY: 42 413.2104 1075.9623 897.9814 57.0519 -77524.8840 6592.7110 0.0000 0.0000 16009.9876 -52477.9795 333.0478 -351.8532 -328.6883 240990.2116 ENERGY: 43 411.5783 1114.3571 900.9300 57.0052 -77547.0343 6630.8754 0.0000 0.0000 15957.4320 -52474.8564 331.9545 -262.8328 -245.1883 240990.2116 ENERGY: 44 399.9345 1101.5173 902.7594 56.7101 -77575.8242 6657.5975 0.0000 0.0000 15980.3875 -52476.9179 332.4320 -183.5770 -174.4031 240990.2116 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8053 6674.4285 0.0000 0.0000 16050.7465 -52481.3494 333.8957 -130.0847 -124.9455 240990.2116 ENERGY: 46 381.2736 1027.8432 904.2930 56.8815 -77643.7511 6683.9861 0.0000 0.0000 16105.5343 -52483.9392 335.0354 -105.7648 -97.9786 240990.2116 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9541 6687.9089 0.0000 0.0000 16106.4411 -52482.8078 335.0543 -103.2871 -91.0149 240990.2116 ENERGY: 48 363.2635 1122.3080 909.0079 60.3501 -77689.6425 6686.4995 0.0000 0.0000 16068.9963 -52479.2173 334.2753 -113.9179 -100.5460 240990.2116 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4073 6679.0758 0.0000 0.0000 16044.1067 -52476.5891 333.7575 -130.7799 -120.5475 240990.2116 Load balancing step 0 starting at 63.130462 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 30=1.32 dCurOverload=1.31465 max=2.69785 avg=2.05215 Info: Ignoring donor 8 because no computes Info: Ignoring donor 62 because no computes Info: Ignoring donor 12 because no computes Info: Ignoring donor 58 because no computes Info: Ignoring donor 13 because no computes Info: Ignoring donor 49 because no computes Info: Ignoring donor 57 because no computes Info: Ignoring donor 43 because no computes Info: Ignoring donor 45 because no computes Info: Ignoring donor 1 because no computes Info: Ignoring donor 4 because no computes Info: Ignoring donor 32 because no computes Info: Ignoring donor 51 because no computes Info: Ignoring donor 60 because no computes Info: Ignoring donor 63 because no computes Info: Ignoring donor 52 because no computes Info: Ignoring donor 61 because no computes Info: Ignoring donor 0 because no computes Info: Ignoring donor 56 because no computes Info: Ignoring donor 53 because no computes Info: Ignoring donor 47 because no computes Info: Ignoring donor 55 because no computes Info: Ignoring donor 16 because no computes Info: Ignoring donor 21 because no computes Info: Ignoring donor 5 because no computes Info: Ignoring donor 31 because no computes Info: Ignoring donor 46 because no computes Info: Ignoring donor 28 because no computes Info: Ignoring donor 17 because no computes Info: Ignoring donor 39 because no computes Info: Ignoring donor 9 because no computes Info: Ignoring donor 42 because no computes Info: Ignoring donor 20 because no computes Info: Ignoring donor 48 because no computes Info: Ignoring donor 44 because no computes Info: Ignoring donor 59 because no computes Info: Ignoring donor 35 because no computes Info: Ignoring donor 54 because no computes Info: Ignoring donor 33 because no computes Info: Ignoring donor 24 because no computes Info: Ignoring donor 37 because no computes Info: Ignoring donor 41 because no computes Info: Ignoring donor 40 because no computes Info: Ignoring donor 36 because no computes Info: Ignoring donor 29 because no computes Info: Ignoring donor 25 because no computes Info: Ignoring donor 7 because no computes Info: Ignoring donor 38 because no computes Info: Ignoring donor 23 because no computes Info: Refinement at overLoad=1.02 Info: min = 0.786238 processor 155 Info: max = 2.69785 processor 8 Info: total = 517.141 average = 2.05215 Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 1 has NO moveable computes. Info: Warning: Processor 3 has NO moveable computes. Info: Warning: Processor 4 has NO moveable computes. Info: Warning: Processor 5 has NO moveable computes. Info: Warning: Processor 7 has NO moveable computes. Info: Warning: Processor 8 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 13 has NO moveable computes. Info: Warning: Processor 14 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 17 has NO moveable computes. Info: Warning: Processor 19 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 22 has NO moveable computes. Info: Warning: Processor 23 has NO moveable computes. Info: Warning: Processor 24 has NO moveable computes. Info: Warning: Processor 25 has NO moveable computes. Info: Warning: Processor 28 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 30 has NO moveable computes. Info: Warning: Processor 31 has NO moveable computes. Info: Warning: Processor 32 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 34 has NO moveable computes. Info: Warning: Processor 35 has NO moveable computes. Info: Warning: Processor 36 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 38 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 40 has NO moveable computes. Info: Warning: Processor 41 has NO moveable computes. Info: Warning: Processor 42 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 45 has NO moveable computes. Info: Warning: Processor 46 has NO moveable computes. Info: Warning: Processor 47 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. Info: Warning: Processor 50 has NO moveable computes. Info: Warning: Processor 51 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 53 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 55 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. Info: Warning: Processor 57 has NO moveable computes. Info: Warning: Processor 58 has NO moveable computes. Info: Warning: Processor 59 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 61 has NO moveable computes. Info: Warning: Processor 62 has NO moveable computes. Info: Warning: Processor 63 has NO moveable computes. Load balancing step 0 finished at 64.177346 duration 1.046884 Info: Initial time: 0.281833 s/step 1.63098 days/ns 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 50 358.0264 1141.0221 912.9842 63.4317 -77687.4273 6665.5175 0.0000 0.0000 16068.8266 -52477.6188 334.2718 -146.2270 -138.9756 240990.2116 ENERGY: 51 353.1196 1085.0695 913.1889 63.3490 -77673.1221 6648.0832 0.0000 0.0000 16128.9440 -52481.3679 335.5224 -149.9158 -140.9592 240990.2116 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7680 6630.3842 0.0000 0.0000 16173.0558 -52483.7304 336.4400 -134.3701 -119.6393 240990.2116 ENERGY: 53 349.6320 1061.2560 911.7720 60.3753 -77646.9617 6613.8352 0.0000 0.0000 16167.9175 -52482.1738 336.3331 -101.1682 -82.4610 240990.2116 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9877 6597.1815 0.0000 0.0000 16134.3988 -52478.3924 335.6358 -59.4735 -42.4797 240990.2116 ENERGY: 55 382.4144 1113.5007 908.1896 56.6383 -77640.8078 6578.9837 0.0000 0.0000 16124.5873 -52476.4938 335.4317 -18.4563 -7.1713 240990.2116 ENERGY: 56 382.5347 1094.9668 906.6678 55.6669 -77642.5691 6559.5743 0.0000 0.0000 16164.5285 -52478.6299 336.2626 13.7002 20.6225 240990.2116 ENERGY: 57 367.2736 1069.9176 906.9554 55.6944 -77649.3025 6541.4903 0.0000 0.0000 16225.8028 -52482.1685 337.5373 28.8216 35.6503 240990.2116 ENERGY: 58 354.7657 1071.8504 909.4644 56.7746 -77663.5807 6526.8086 0.0000 0.0000 16261.0649 -52482.8521 338.2708 19.2988 28.0729 240990.2116 ENERGY: 59 356.7072 1099.7777 912.9111 58.6999 -77685.1262 6515.3071 0.0000 0.0000 16261.6993 -52480.0239 338.2840 -16.4676 -7.7766 240990.2116 TIMING: 60 CPU: 67.3762, 0.288755/step Wall: 67.3762, 0.288755/step, 0.0352922 hours remaining, 91296 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 -77710.5368 6506.3067 0.0000 0.0000 16267.0308 -52477.3317 338.3949 -69.0805 -63.5548 240990.2116 ENERGY: 61 362.9266 1104.1006 914.7818 63.3313 -77736.3896 6500.1021 0.0000 0.0000 16312.4445 -52478.7026 339.3396 -125.0498 -122.9188 240990.2116 ENERGY: 62 355.1122 1068.2268 912.3480 65.1771 -77759.5987 6497.6928 0.0000 0.0000 16378.0522 -52482.9895 340.7044 -176.4009 -172.8609 240990.2116 ENERGY: 63 355.4019 1053.7794 909.7304 66.3369 -77775.6770 6499.4185 0.0000 0.0000 16405.9774 -52485.0325 341.2854 -216.4691 -206.6988 240990.2116 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1490 6503.8345 0.0000 0.0000 16368.5709 -52482.4174 340.5072 -235.3553 -218.7901 240990.2116 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7919 6508.1075 0.0000 0.0000 16300.6179 -52478.4455 339.0936 -221.3799 -202.7413 240990.2116 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5662 6510.2771 0.0000 0.0000 16255.4519 -52477.7507 338.1540 -173.2023 -157.4657 240990.2116 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1841 6510.5771 0.0000 0.0000 16243.1331 -52480.4852 337.8978 -104.9132 -93.0747 240990.2116 ENERGY: 68 354.4061 1099.4205 919.7701 57.5127 -77651.2869 6509.9617 0.0000 0.0000 16227.5863 -52482.6295 337.5744 -36.7736 -26.1545 240990.2116 ENERGY: 69 365.5255 1103.1246 922.4030 55.4316 -77616.8433 6509.1455 0.0000 0.0000 16179.9247 -52481.2885 336.5829 20.9978 33.0940 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 70 375.8960 1139.3013 923.9086 55.0828 -77598.6817 6508.3809 0.0000 0.0000 16118.2121 -52477.8999 335.2991 72.2621 84.5540 240990.2116 ENERGY: 71 373.9316 1175.5244 923.6876 56.7461 -77601.5186 6507.1375 0.0000 0.0000 16088.3218 -52476.1697 334.6773 118.4828 127.4816 240990.2116 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5421 6505.7676 0.0000 0.0000 16114.6418 -52477.4855 335.2248 151.2446 155.4819 240990.2116 ENERGY: 73 373.9709 1144.6234 918.4848 62.7975 -77665.9372 6506.5003 0.0000 0.0000 16179.4314 -52480.1289 336.5726 161.2390 163.3650 240990.2116 ENERGY: 74 387.9676 1106.8168 915.7372 64.5202 -77713.3571 6510.7346 0.0000 0.0000 16245.7310 -52481.8496 337.9518 148.9936 154.2107 240990.2116 ENERGY: 75 391.8254 1098.5708 914.3014 64.4260 -77755.9537 6516.0872 0.0000 0.0000 16288.5203 -52482.2226 338.8420 124.3905 135.4510 240990.2116 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8574 6517.8717 0.0000 0.0000 16302.0408 -52482.0235 339.1232 94.8434 110.3233 240990.2116 ENERGY: 77 358.7548 1167.7046 913.9967 61.5591 -77787.5527 6513.2758 0.0000 0.0000 16290.9448 -52481.3170 338.8924 61.4430 76.9985 240990.2116 ENERGY: 78 354.0164 1190.6870 913.4467 60.8373 -77769.3970 6502.8024 0.0000 0.0000 16267.5889 -52480.0183 338.4065 24.1883 36.4408 240990.2116 ENERGY: 79 360.3642 1181.0096 912.4009 61.1297 -77733.0999 6488.8566 0.0000 0.0000 16250.0522 -52479.2867 338.0417 -10.5282 -1.7781 240990.2116 TIMING: 80 CPU: 70.7085, 0.166615/step Wall: 70.7085, 0.166615/step, 0.0194384 hours remaining, 91296 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 911.4446 62.1148 -77686.7062 6473.9139 0.0000 0.0000 16246.4232 -52480.3178 337.9662 -33.0153 -25.0673 240990.2116 ENERGY: 81 350.0885 1132.5900 910.9702 63.3034 -77639.1074 6459.4721 0.0000 0.0000 16240.5311 -52482.1522 337.8437 -40.5948 -30.5885 240990.2116 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6844 6446.1520 0.0000 0.0000 16207.6009 -52481.9327 337.1586 -39.4440 -27.2920 240990.2116 ENERGY: 83 361.4232 1166.4832 910.1694 64.3293 -77567.3899 6434.0037 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7193 -23.4997 240990.2116 ENERGY: 84 384.3488 1177.1164 908.6415 63.4113 -77550.9625 6422.3104 0.0000 0.0000 16119.6119 -52475.5223 335.3282 -27.1221 -17.2081 240990.2116 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1832 6409.5802 0.0000 0.0000 16151.6830 -52476.4503 335.9954 -10.5018 -2.8177 240990.2116 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5551 6395.3280 0.0000 0.0000 16233.1962 -52481.3792 337.6911 8.3572 16.4135 240990.2116 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6917 6382.0652 0.0000 0.0000 16295.8365 -52485.1253 338.9941 17.8951 29.5941 240990.2116 ENERGY: 88 364.6654 1132.2383 899.0669 60.6348 -77602.2924 6372.8654 0.0000 0.0000 16289.5262 -52483.2953 338.8629 15.3317 29.8238 240990.2116 ENERGY: 89 384.1404 1190.2532 896.6125 61.5171 -77617.2864 6368.0805 0.0000 0.0000 16238.2727 -52478.4101 337.7967 9.0559 22.0631 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 90 392.1891 1221.9193 893.4726 61.9346 -77619.9884 6366.4131 0.0000 0.0000 16207.6555 -52476.4042 337.1598 10.9063 19.1721 240990.2116 ENERGY: 91 380.7539 1205.2937 890.4203 61.4179 -77609.9849 6367.2693 0.0000 0.0000 16225.7013 -52479.1286 337.5352 22.6973 27.5767 240990.2116 ENERGY: 92 367.4011 1165.3616 888.8624 60.0937 -77592.4695 6371.5636 0.0000 0.0000 16256.5055 -52482.6816 338.1760 35.2626 41.2414 240990.2116 ENERGY: 93 370.0706 1142.2204 889.7330 58.6549 -77575.7860 6380.5877 0.0000 0.0000 16251.8713 -52482.6481 338.0796 40.2312 50.2631 240990.2116 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6248 6393.8372 0.0000 0.0000 16211.1928 -52479.3392 337.2333 37.3855 50.1387 240990.2116 ENERGY: 95 393.2110 1158.3764 896.6798 58.9884 -77571.6957 6408.6745 0.0000 0.0000 16178.8807 -52476.8848 336.5612 29.7354 41.1922 240990.2116 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7185 6422.5285 0.0000 0.0000 16188.4763 -52478.1904 336.7608 14.2796 22.5108 240990.2116 ENERGY: 97 392.0559 1108.3808 902.4610 65.0752 -77607.1870 6434.1153 0.0000 0.0000 16223.5895 -52481.5092 337.4912 -15.3691 -8.0640 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3805 -77626.2523 6443.3700 0.0000 0.0000 16240.1538 -52482.9438 337.8358 -57.4699 -47.2071 240990.2116 ENERGY: 99 408.0285 1103.1541 906.1156 70.5378 -77638.3312 6451.2851 0.0000 0.0000 16217.8048 -52481.4052 337.3709 -97.1731 -82.6804 240990.2116 Load balancing step 1 starting at 72.824211 in 0 Info: Load balance cycle 1 using RefineOnly Info: Balancing from 0 = 1.02 to 102=2.04 dCurOverload=2.03505 max=5.56211 avg=2.73316 Info: Refinement at overLoad=1.02 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=2.04 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Testing curOverload 51=1.53 [min,max]=0, 102 Info: Refinement at overLoad=1.53 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Testing curOverload 25=1.27 [min,max]=0, 51 Info: Refinement at overLoad=1.27 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Testing curOverload 12=1.14 [min,max]=0, 25 Info: Refinement at overLoad=1.14 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Testing curOverload 6=1.08 [min,max]=0, 12 Info: Refinement at overLoad=1.08 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Testing curOverload 3=1.05 [min,max]=0, 6 Info: Refinement at overLoad=1.05 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Testing curOverload 1=1.03 [min,max]=0, 3 Info: Refinement at overLoad=1.03 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Refine: No solution found for overLoad = 1.03 Info: Testing curOverload 2=1.04 [min,max]=1, 3 Info: Refinement at overLoad=1.04 Info: min = 2.51274 processor 218 Info: max = 2.82641 processor 226 Info: total = 688.755 average = 2.73316 Info: Warning: Processor 210 has NO moveable computes. Info: Warning: Processor 218 has NO moveable computes. Info: Warning: Processor 239 has NO moveable computes. Info: Warning: Processor 248 has NO moveable computes. Load balancing step 1 finished at 73.737801 duration 0.913590 Info: Removing unused proxy 48 on Pe(70). Info: Removing unused proxy 55 on Pe(66). Info: Removing unused proxy 10 on Pe(100). Info: Removing unused proxy 1 on Pe(101). Info: Removing unused proxy 15 on Pe(103). Info: Removing unused proxy 45 on Pe(134). Info: Removing unused proxy 0 on Pe(138). Info: Removing unused proxy 53 on Pe(138). Info: Removing unused proxy 53 on Pe(140). Info: Removing unused proxy 51 on Pe(188). Info: Removing unused proxy 21 on Pe(146). Info: Removing unused proxy 33 on Pe(87). Info: Removing unused proxy 44 on Pe(202). Info: Removing unused proxy 34 on Pe(214). Info: Removing unused proxy 11 on Pe(216). Info: Removing unused proxy 26 on Pe(216). Info: Removing unused proxy 15 on Pe(76). Info: Removing unused proxy 48 on Pe(144). Info: Removing unused proxy 36 on Pe(213). Info: Removing unused proxy 17 on Pe(217). Info: Removing unused proxy 60 on Pe(217). Info: Removing unused proxy 19 on Pe(219). Info: Removing unused proxy 3 on Pe(219). Info: Removing unused proxy 4 on Pe(219). Info: Removing unused proxy 56 on Pe(219). Info: Removing unused proxy 20 on Pe(219). Info: Removing unused proxy 11 on Pe(219). Info: Removing unused proxy 40 on Pe(194). Info: Removing unused proxy 16 on Pe(228). Info: Removing unused proxy 17 on Pe(228). Info: Removing unused proxy 22 on Pe(230). Info: Removing unused proxy 51 on Pe(230). Info: Removing unused proxy 15 on Pe(231). Info: Removing unused proxy 28 on Pe(189). Info: Removing unused proxy 5 on Pe(191). Info: Removing unused proxy 37 on Pe(191). Info: Removing unused proxy 31 on Pe(193). Info: Removing unused proxy 49 on Pe(167). Info: Removing unused proxy 50 on Pe(167). Info: Removing unused proxy 29 on Pe(192). Info: Removing unused proxy 53 on Pe(195). Info: Removing unused proxy 27 on Pe(200). Info: Removing unused proxy 28 on Pe(200). Info: Removing unused proxy 37 on Pe(200). Info: Removing unused proxy 42 on Pe(200). Info: Removing unused proxy 46 on Pe(200). Info: Removing unused proxy 44 on Pe(200). Info: Removing unused proxy 28 on Pe(201). Info: Removing unused proxy 55 on Pe(203). Info: Removing unused proxy 6 on Pe(218). Info: Removing unused proxy 10 on Pe(218). Info: Removing unused proxy 50 on Pe(242). Info: Removing unused proxy 62 on Pe(242). Info: Removing unused proxy 30 on Pe(242). Info: Removing unused proxy 18 on Pe(79). Info: Removing unused proxy 19 on Pe(143). Info: Removing unused proxy 55 on Pe(149). Info: Removing unused proxy 35 on Pe(204). Info: Removing unused proxy 54 on Pe(210). Info: Removing unused proxy 60 on Pe(210). Info: Removing unused proxy 48 on Pe(210). Info: Removing unused proxy 23 on Pe(243). Info: Removing unused proxy 29 on Pe(243). Info: Removing unused proxy 19 on Pe(243). Info: Removing unused proxy 20 on Pe(243). Info: Removing unused proxy 0 on Pe(248). Info: Removing unused proxy 3 on Pe(208). Info: Removing unused proxy 16 on Pe(208). Info: Removing unused proxy 25 on Pe(208). Info: Removing unused proxy 1 on Pe(209). Info: Removing unused proxy 22 on Pe(211). Info: Removing unused proxy 8 on Pe(211). Info: Removing unused proxy 59 on Pe(211). Info: Removing unused proxy 11 on Pe(211). Info: Removing unused proxy 12 on Pe(211). Info: Removing unused proxy 50 on Pe(211). Info: Removing unused proxy 26 on Pe(215). Info: Removing unused proxy 27 on Pe(215). Info: Removing unused proxy 38 on Pe(215). Info: Removing unused proxy 62 on Pe(215). Info: Removing unused proxy 59 on Pe(215). Info: Removing unused proxy 58 on Pe(215). Info: Removing unused proxy 1 on Pe(220). Info: Removing unused proxy 53 on Pe(220). Info: Removing unused proxy 1 on Pe(223). Info: Removing unused proxy 38 on Pe(223). Info: Removing unused proxy 59 on Pe(223). Info: Removing unused proxy 62 on Pe(223). Info: Removing unused proxy 3 on Pe(224). Info: Removing unused proxy 5 on Pe(226). Info: Removing unused proxy 16 on Pe(226). Info: Removing unused proxy 62 on Pe(232). Info: Removing unused proxy 50 on Pe(232). Info: Removing unused proxy 23 on Pe(236). Info: Removing unused proxy 50 on Pe(237). Info: Removing unused proxy 22 on Pe(237). Info: Removing unused proxy 51 on Pe(237). Info: Removing unused proxy 41 on Pe(237). Info: Removing unused proxy 42 on Pe(237). Info: Removing unused proxy 22 on Pe(239). Info: Removing unused proxy 32 on Pe(239). Info: Removing unused proxy 44 on Pe(239). Info: Removing unused proxy 35 on Pe(239). Info: Removing unused proxy 39 on Pe(239). Info: Removing unused proxy 56 on Pe(244). Info: Removing unused proxy 59 on Pe(245). Info: Removing unused proxy 20 on Pe(246). Info: Removing unused proxy 34 on Pe(250). Info: Removing unused proxy 42 on Pe(251). Info: Removing unused proxy 5 on Pe(251). Info: Removing unused proxy 56 on Pe(251). Info: Removing unused proxy 29 on Pe(251). Info: Removing unused proxy 38 on Pe(251). TIMING: 100 CPU: 74.2338, 0.176265/step Wall: 74.2338, 0.176265/step, 0.0195849 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 100 402.4250 1144.1339 907.5463 71.1370 -77639.6371 6458.3862 0.0000 0.0000 16176.7802 -52479.2285 336.5175 -118.2223 -102.7764 240990.2116 ENERGY: 101 390.3782 1170.8961 908.0079 70.1539 -77628.5252 6463.3492 0.0000 0.0000 16146.8079 -52478.9319 335.8940 -120.7440 -108.6589 240990.2116 ENERGY: 102 390.1598 1162.7637 907.4943 67.6798 -77605.9085 6464.3258 0.0000 0.0000 16133.3700 -52480.1151 335.6144 -118.4220 -110.4659 240990.2116 ENERGY: 103 406.1703 1135.1635 906.7385 64.0336 -77575.0004 6460.5855 0.0000 0.0000 16121.4881 -52480.8209 335.3673 -121.0433 -113.6108 240990.2116 ENERGY: 104 421.0319 1117.8194 906.4044 60.0598 -77539.5191 6452.8822 0.0000 0.0000 16100.7737 -52480.5477 334.9364 -123.4262 -112.8307 240990.2116 ENERGY: 105 418.1715 1124.8819 906.4507 56.9238 -77501.9861 6441.9508 0.0000 0.0000 16073.4517 -52480.1556 334.3680 -116.8224 -102.4672 240990.2116 ENERGY: 106 403.6050 1146.8431 906.3585 55.4419 -77463.7282 6427.1481 0.0000 0.0000 16044.3949 -52479.9366 333.7635 -103.4938 -88.0087 240990.2116 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1704 6407.9750 0.0000 0.0000 16017.7272 -52479.1770 333.2088 -93.0237 -79.8249 240990.2116 ENERGY: 108 400.1474 1163.9695 904.6622 57.0503 -77392.2892 6384.9918 0.0000 0.0000 16003.2984 -52478.1695 332.9086 -90.5170 -80.2010 240990.2116 ENERGY: 109 400.7822 1152.9024 903.9048 58.8021 -77366.4695 6359.3765 0.0000 0.0000 16012.4274 -52478.2741 333.0985 -90.1372 -81.0005 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 110 387.0824 1146.1273 904.2306 60.3139 -77352.7928 6333.3751 0.0000 0.0000 16042.0051 -52479.6583 333.7138 -83.6157 -73.6016 240990.2116 ENERGY: 111 369.7257 1152.5014 905.6579 61.3239 -77353.0392 6309.9834 0.0000 0.0000 16073.2148 -52480.6321 334.3631 -69.8326 -59.0446 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1500 61.8940 -77365.8185 6291.3216 0.0000 0.0000 16094.2140 -52479.7570 334.7999 -54.6227 -45.3261 240990.2116 ENERGY: 113 378.8595 1164.9399 907.2797 62.2919 -77387.2182 6277.9607 0.0000 0.0000 16117.5977 -52478.2887 335.2863 -42.1888 -36.6259 240990.2116 ENERGY: 114 386.5697 1146.7216 905.2276 62.8819 -77411.7041 6268.8394 0.0000 0.0000 16162.6879 -52478.7761 336.2243 -33.8560 -31.1179 240990.2116 ENERGY: 115 378.0287 1124.5346 901.1810 63.9297 -77433.1180 6261.6410 0.0000 0.0000 16222.3853 -52481.4176 337.4662 -33.4333 -29.7824 240990.2116 ENERGY: 116 364.5767 1121.0458 896.0622 65.3433 -77446.0926 6254.6176 0.0000 0.0000 16260.9102 -52483.5368 338.2676 -47.0028 -39.5608 240990.2116 ENERGY: 117 365.7421 1143.7609 891.1429 66.6794 -77447.6897 6247.9522 0.0000 0.0000 16249.7762 -52482.6360 338.0360 -77.0519 -65.4082 240990.2116 ENERGY: 118 383.0217 1176.1204 887.7299 67.4874 -77437.5327 6242.2386 0.0000 0.0000 16201.3815 -52479.5531 337.0292 -115.6446 -102.3059 240990.2116 ENERGY: 119 397.8241 1192.1032 886.7905 67.6123 -77416.8812 6237.2741 0.0000 0.0000 16157.5711 -52477.7057 336.1179 -150.1846 -137.4743 240990.2116 TIMING: 120 CPU: 76.0936, 0.0929886/step Wall: 76.0936, 0.0929886/step, 0.00981546 hours remaining, 91296 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 888.6437 67.2329 -77387.9624 6233.1612 0.0000 0.0000 16143.4561 -52478.9775 335.8243 -172.2863 -160.5682 240990.2116 ENERGY: 121 383.5134 1156.5060 892.7405 66.7459 -77353.9880 6230.7935 0.0000 0.0000 16142.2851 -52481.4037 335.7999 -182.8371 -170.3566 240990.2116 ENERGY: 122 378.0210 1142.1666 897.6717 66.5847 -77319.3206 6231.0687 0.0000 0.0000 16122.2262 -52481.5815 335.3826 -183.9384 -169.7109 240990.2116 ENERGY: 123 382.2995 1144.2157 901.8284 67.0067 -77289.3610 6234.5579 0.0000 0.0000 16080.1791 -52479.2736 334.5079 -171.6211 -156.8274 240990.2116 ENERGY: 124 384.3771 1147.3990 904.2976 68.0360 -77268.7989 6240.9871 0.0000 0.0000 16046.3217 -52477.3803 333.8036 -138.3105 -126.1184 240990.2116 ENERGY: 125 377.2538 1136.2659 905.1206 69.6034 -77260.0803 6248.3960 0.0000 0.0000 16045.1303 -52478.3102 333.7788 -87.6943 -79.4391 240990.2116 ENERGY: 126 370.1748 1116.4589 905.0239 71.5606 -77262.3737 6254.3108 0.0000 0.0000 16064.0581 -52480.7866 334.1726 -34.6543 -28.9656 240990.2116 ENERGY: 127 374.9233 1108.6000 905.0171 73.4826 -77271.8253 6257.7571 0.0000 0.0000 16070.4048 -52481.6405 334.3046 6.7975 13.2192 240990.2116 ENERGY: 128 387.7812 1122.4294 905.8692 74.6649 -77282.6129 6258.8101 0.0000 0.0000 16052.9877 -52480.0705 333.9423 35.6615 44.3415 240990.2116 ENERGY: 129 393.4512 1145.2913 907.6786 74.5161 -77289.1796 6257.0505 0.0000 0.0000 16032.8072 -52478.3848 333.5225 57.1871 66.8380 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 130 385.3231 1156.6452 909.8109 73.0014 -77288.2546 6252.0102 0.0000 0.0000 16032.7813 -52478.6824 333.5219 70.4143 79.6151 240990.2116 ENERGY: 131 373.8562 1149.9007 911.3043 70.6236 -77279.9484 6244.6742 0.0000 0.0000 16049.3053 -52480.2841 333.8657 67.3572 76.3220 240990.2116 ENERGY: 132 372.1115 1137.5781 911.4621 67.9502 -77267.2943 6236.9188 0.0000 0.0000 16060.2219 -52481.0516 334.0928 41.2533 51.7185 240990.2116 ENERGY: 133 379.0373 1136.9521 910.1798 65.3145 -77254.5977 6229.6886 0.0000 0.0000 16053.0489 -52480.3765 333.9436 -5.3067 7.8506 240990.2116 ENERGY: 134 382.8929 1153.0151 907.9340 63.0076 -77245.0413 6223.0341 0.0000 0.0000 16035.9464 -52479.2113 333.5878 -60.6358 -46.1322 240990.2116 ENERGY: 135 378.2726 1172.6783 905.6860 61.4504 -77239.2770 6217.3830 0.0000 0.0000 16025.1776 -52478.6291 333.3638 -112.9713 -100.1716 240990.2116 ENERGY: 136 372.4808 1175.0999 904.6115 61.0075 -77235.4581 6213.6038 0.0000 0.0000 16029.7700 -52478.8846 333.4593 -155.7239 -147.1315 240990.2116 ENERGY: 137 373.8477 1152.4116 905.4611 61.8587 -77231.0349 6211.6345 0.0000 0.0000 16045.9879 -52479.8334 333.7967 -187.4570 -182.4043 240990.2116 ENERGY: 138 379.8108 1121.4817 907.9232 64.0644 -77224.3345 6210.0608 0.0000 0.0000 16060.1592 -52480.8343 334.0915 -206.4436 -201.7007 240990.2116 ENERGY: 139 381.0782 1109.5254 910.6596 67.3463 -77215.5120 6207.5895 0.0000 0.0000 16058.3198 -52480.9932 334.0532 -209.5535 -202.2054 240990.2116 TIMING: 140 CPU: 77.9514, 0.0928894/step Wall: 77.9514, 0.0928895/step, 0.00928895 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 140 374.9069 1125.4397 912.0818 70.6693 -77206.3500 6204.3545 0.0000 0.0000 16038.9646 -52479.9331 333.6506 -195.0940 -185.2477 240990.2116 ENERGY: 141 368.8373 1148.9800 911.1694 72.5101 -77198.9004 6201.0611 0.0000 0.0000 16017.8975 -52478.4450 333.2123 -166.8281 -156.9630 240990.2116 ENERGY: 142 370.3913 1151.1326 907.9694 71.9311 -77193.5472 6197.7019 0.0000 0.0000 16016.3440 -52478.0770 333.1800 -132.2633 -124.1615 240990.2116 ENERGY: 143 377.2255 1125.5158 903.7116 69.2988 -77188.3510 6194.2670 0.0000 0.0000 16038.6242 -52479.7080 333.6435 -96.9363 -88.7576 240990.2116 ENERGY: 144 380.8138 1097.1226 900.1390 65.9257 -77179.5102 6191.6724 0.0000 0.0000 16061.7580 -52482.0787 334.1247 -59.7182 -47.8805 240990.2116 ENERGY: 145 378.4058 1095.6879 898.4331 63.1949 -77162.6932 6190.8510 0.0000 0.0000 16053.3053 -52482.8152 333.9489 -17.3674 -0.9126 240990.2116 ENERGY: 146 376.8636 1121.6074 898.7190 61.9497 -77134.7591 6191.3657 0.0000 0.0000 16003.1747 -52481.0790 332.9061 29.2433 47.0386 240990.2116 ENERGY: 147 382.8583 1145.7259 900.3327 62.3050 -77095.8308 6191.1533 0.0000 0.0000 15934.7874 -52478.6682 331.4834 73.3135 88.3111 240990.2116 ENERGY: 148 393.1003 1143.6959 902.3941 63.6909 -77050.4334 6187.8952 0.0000 0.0000 15881.8586 -52477.7984 330.3824 107.7156 117.8116 240990.2116 ENERGY: 149 398.3399 1122.8238 904.1505 65.2068 -77006.9878 6180.9519 0.0000 0.0000 15856.5032 -52479.0117 329.8549 125.7414 132.9641 240990.2116 Info: Benchmark time: 0.0925058 s/step 0.535335 days/ns 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 395.2453 1112.3108 905.0216 66.2384 -76974.5780 6172.4143 0.0000 0.0000 15842.9998 -52480.3476 329.5740 124.2986 131.7569 240990.2116 ENERGY: 151 389.6072 1130.0788 904.6678 66.7006 -76959.8539 6165.4083 0.0000 0.0000 15823.5945 -52479.7968 329.1703 102.1335 111.0910 240990.2116 ENERGY: 152 387.3081 1162.1912 903.2411 66.6911 -76964.1898 6161.0481 0.0000 0.0000 15805.8761 -52477.8342 328.8017 60.9492 69.7903 240990.2116 ENERGY: 153 386.5976 1176.6553 901.5995 66.1805 -76982.4581 6158.3053 0.0000 0.0000 15816.0340 -52477.0858 329.0131 5.9523 13.0199 240990.2116 ENERGY: 154 382.3047 1156.7549 900.9283 65.1307 -77004.0405 6155.8974 0.0000 0.0000 15863.9842 -52479.0403 330.0105 -53.7181 -47.2853 240990.2116 ENERGY: 155 375.1713 1118.3394 901.9621 63.7772 -77017.4374 6153.2663 0.0000 0.0000 15922.6491 -52482.2719 331.2309 -107.0191 -98.1009 240990.2116 ENERGY: 156 372.4200 1094.0913 904.6209 62.6321 -77015.5628 6150.0201 0.0000 0.0000 15948.0814 -52483.6968 331.7600 -143.4862 -130.3455 240990.2116 ENERGY: 157 378.1530 1102.4206 908.1646 62.1256 -76998.6129 6145.2065 0.0000 0.0000 15920.4862 -52482.0564 331.1859 -156.6233 -140.7690 240990.2116 ENERGY: 158 386.7476 1131.8978 911.6458 62.3172 -76972.2392 6138.4950 0.0000 0.0000 15862.0403 -52479.0954 329.9701 -143.1584 -128.6905 240990.2116 ENERGY: 159 388.8476 1156.0465 914.4437 63.0021 -76943.9701 6130.7677 0.0000 0.0000 15813.3402 -52477.5224 328.9570 -106.0305 -95.7973 240990.2116 TIMING: 160 CPU: 79.7833, 0.0915982/step Wall: 79.7833, 0.0915982/step, 0.00865094 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 160 382.3677 1159.9536 916.5411 63.9693 -76920.5876 6122.9078 0.0000 0.0000 15796.7728 -52478.0753 328.6124 -55.5073 -49.4722 240990.2116 ENERGY: 161 374.0469 1149.5140 918.3718 65.1002 -76906.5744 6115.0011 0.0000 0.0000 15804.9385 -52479.6020 328.7822 -6.2202 -1.5954 240990.2116 ENERGY: 162 370.0994 1141.3068 920.4382 66.3067 -76902.9930 6108.2321 0.0000 0.0000 15816.0437 -52480.5660 329.0133 32.6626 39.1277 240990.2116 ENERGY: 163 368.8302 1147.4122 922.8588 67.4092 -76906.6689 6104.1975 0.0000 0.0000 15815.6299 -52480.3311 329.0046 60.2377 70.1900 240990.2116 ENERGY: 164 364.7318 1165.6767 925.1283 68.0714 -76910.7888 6101.9548 0.0000 0.0000 15805.5699 -52479.6559 328.7954 77.9618 90.5717 240990.2116 ENERGY: 165 358.0173 1182.6319 926.5041 67.9667 -76907.9136 6098.9334 0.0000 0.0000 15794.3683 -52479.4918 328.5624 84.5266 98.3874 240990.2116 ENERGY: 166 355.9636 1186.8173 926.5676 67.0368 -76894.1398 6093.6954 0.0000 0.0000 15784.2565 -52479.8026 328.3520 78.4841 92.7460 240990.2116 ENERGY: 167 363.4025 1179.2837 925.2686 65.4624 -76871.6138 6086.9024 0.0000 0.0000 15771.5819 -52479.7123 328.0883 62.0257 76.3436 240990.2116 ENERGY: 168 375.2142 1171.1389 922.6997 63.4668 -76847.5852 6079.1815 0.0000 0.0000 15756.8097 -52479.0742 327.7810 39.0929 52.7416 240990.2116 ENERGY: 169 381.5826 1171.8308 919.2199 61.4261 -76830.6542 6071.1278 0.0000 0.0000 15746.9724 -52478.4945 327.5764 12.0797 23.5075 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 379.1532 1179.4067 915.6947 60.1189 -76826.4623 6063.9981 0.0000 0.0000 15749.9317 -52478.1590 327.6380 -20.2686 -12.7178 240990.2116 ENERGY: 171 373.3640 1182.1887 913.1706 60.4387 -76835.8844 6058.0052 0.0000 0.0000 15770.5092 -52478.2080 328.0660 -63.5830 -59.8752 240990.2116 ENERGY: 172 370.1294 1170.9967 912.2326 62.6461 -76855.3031 6051.8908 0.0000 0.0000 15808.6913 -52478.7161 328.8603 -119.7678 -118.0474 240990.2116 ENERGY: 173 369.2020 1149.3923 912.7483 66.0096 -76879.1629 6045.2406 0.0000 0.0000 15856.6840 -52479.8862 329.8587 -181.9796 -178.5624 240990.2116 ENERGY: 174 367.4418 1132.3143 914.0316 69.1657 -76902.1065 6039.6975 0.0000 0.0000 15898.5018 -52480.9537 330.7286 -234.6468 -226.6232 240990.2116 ENERGY: 175 365.3751 1132.3494 915.2550 70.7598 -76920.9318 6036.1277 0.0000 0.0000 15920.2397 -52480.8251 331.1808 -265.2114 -252.7430 240990.2116 ENERGY: 176 366.4973 1144.5571 915.8540 70.0120 -76935.1958 6033.8570 0.0000 0.0000 15925.0426 -52479.3757 331.2807 -269.0347 -255.2533 240990.2116 ENERGY: 177 370.7607 1149.1179 915.7586 67.1824 -76946.5553 6032.2550 0.0000 0.0000 15933.3513 -52478.1293 331.4535 -246.5448 -235.0839 240990.2116 ENERGY: 178 373.0419 1134.8200 915.4364 63.6697 -76957.4394 6030.5681 0.0000 0.0000 15961.0874 -52478.8157 332.0305 -204.0326 -195.3000 240990.2116 ENERGY: 179 369.7476 1116.3393 915.4204 61.3445 -76970.0935 6027.8075 0.0000 0.0000 15998.6607 -52480.7735 332.8121 -151.3047 -143.4840 240990.2116 TIMING: 180 CPU: 81.5897, 0.0903172/step Wall: 81.5897, 0.0903172/step, 0.0080282 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 180 363.9167 1119.8300 915.6597 61.4048 -76986.2520 6023.5656 0.0000 0.0000 16020.2578 -52481.6174 333.2614 -99.4931 -90.8932 240990.2116 ENERGY: 181 361.0533 1152.1602 915.5934 63.6884 -77006.4393 6018.9069 0.0000 0.0000 16014.6769 -52480.3601 333.1453 -55.4624 -46.5942 240990.2116 ENERGY: 182 361.6694 1192.4476 914.6852 66.9465 -77029.1200 6016.0999 0.0000 0.0000 15998.7066 -52478.5648 332.8131 -19.4302 -11.6784 240990.2116 ENERGY: 183 361.3467 1215.0509 912.9807 69.7030 -77050.6940 6016.8808 0.0000 0.0000 15996.2954 -52478.4364 332.7629 11.6552 18.4237 240990.2116 ENERGY: 184 357.9255 1213.8926 911.5332 71.0389 -77066.4610 6021.9930 0.0000 0.0000 16010.1012 -52479.9766 333.0501 41.0267 48.7279 240990.2116 ENERGY: 185 354.9531 1202.1139 911.9224 70.8392 -77073.2125 6031.7388 0.0000 0.0000 16020.4417 -52481.2035 333.2652 70.4193 81.2708 240990.2116 ENERGY: 186 356.0980 1193.5304 914.9720 69.5388 -77071.5587 6045.6874 0.0000 0.0000 16011.0368 -52480.6953 333.0696 101.0326 115.0020 240990.2116 ENERGY: 187 358.9038 1188.7098 920.1226 67.8148 -77066.0032 6062.4359 0.0000 0.0000 15988.8615 -52479.1547 332.6083 133.2501 147.9650 240990.2116 ENERGY: 188 357.9997 1179.9568 925.8177 66.3853 -77062.5397 6079.1557 0.0000 0.0000 15974.6394 -52478.5852 332.3124 162.6249 175.6531 240990.2116 ENERGY: 189 353.8459 1167.2222 930.0965 65.7372 -77064.9029 6092.1775 0.0000 0.0000 15976.0764 -52479.7472 332.3423 178.7445 189.2861 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6196 1161.7498 931.1162 65.8607 -77072.1320 6099.8171 0.0000 0.0000 15979.1628 -52480.8059 332.4065 172.5411 181.8615 240990.2116 ENERGY: 191 361.4138 1169.3053 927.8045 66.3037 -77079.0250 6102.7294 0.0000 0.0000 15971.4266 -52480.0417 332.2456 144.7279 153.6153 240990.2116 ENERGY: 192 371.1827 1177.5065 920.6171 66.5661 -77079.6154 6102.2605 0.0000 0.0000 15962.8456 -52478.6370 332.0671 103.5724 111.6638 240990.2116 ENERGY: 193 373.5325 1169.7187 911.7275 66.5047 -77071.6124 6100.2101 0.0000 0.0000 15971.0121 -52478.9068 332.2370 58.2071 65.5678 240990.2116 ENERGY: 194 368.2384 1148.3474 904.1765 66.3871 -77058.2702 6098.5895 0.0000 0.0000 15991.6899 -52480.8413 332.6671 13.3271 21.6344 240990.2116 ENERGY: 195 365.0101 1134.9872 900.3880 66.5136 -77047.0854 6099.2591 0.0000 0.0000 15999.0289 -52481.8984 332.8198 -28.4978 -17.7558 240990.2116 ENERGY: 196 370.4625 1144.2038 901.0324 66.8132 -77046.2051 6103.8180 0.0000 0.0000 15979.6359 -52480.2394 332.4164 -60.6844 -48.0881 240990.2116 ENERGY: 197 379.4599 1163.4611 904.9448 66.8538 -77060.7766 6112.8255 0.0000 0.0000 15955.6068 -52477.6247 331.9165 -73.5972 -61.5656 240990.2116 ENERGY: 198 383.6355 1166.1483 909.8904 66.2009 -77090.2813 6125.0194 0.0000 0.0000 15962.2165 -52477.1704 332.0540 -63.1360 -53.8981 240990.2116 ENERGY: 199 384.4043 1142.3707 913.6063 64.8132 -77129.0163 6137.7233 0.0000 0.0000 16006.6710 -52479.4276 332.9788 -38.1382 -31.6766 240990.2116 TIMING: 200 CPU: 83.3621, 0.0886222/step Wall: 83.3621, 0.0886222/step, 0.00738519 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 390.1974 1111.1112 914.6676 63.2257 -77168.9500 6148.2938 0.0000 0.0000 16059.5704 -52481.8839 334.0792 -14.6183 -8.8901 240990.2116 ENERGY: 201 400.9347 1101.3262 913.0062 62.3024 -77202.5848 6155.3351 0.0000 0.0000 16087.4734 -52482.2068 334.6597 -2.2279 5.1123 240990.2116 ENERGY: 202 403.2672 1123.9697 909.8770 62.6872 -77224.4271 6158.5070 0.0000 0.0000 16085.3385 -52480.7806 334.6153 1.9192 11.9020 240990.2116 ENERGY: 203 386.5985 1163.6947 907.1500 64.4387 -77231.8330 6157.6561 0.0000 0.0000 16072.6046 -52479.6904 334.3504 5.9039 17.1505 240990.2116 ENERGY: 204 359.5315 1195.7348 906.4038 67.0155 -77225.6269 6152.4893 0.0000 0.0000 16064.4028 -52480.0493 334.1797 10.0604 20.9986 240990.2116 ENERGY: 205 343.0079 1207.9928 908.2104 69.4990 -77209.5798 6143.3038 0.0000 0.0000 16056.8121 -52480.7538 334.0218 9.8740 20.1649 240990.2116 ENERGY: 206 347.1040 1206.0248 911.7559 71.0293 -77189.2513 6132.1818 0.0000 0.0000 16040.7913 -52480.3643 333.6886 7.3995 17.8366 240990.2116 ENERGY: 207 360.6469 1200.5042 915.2441 71.2914 -77169.7292 6121.8580 0.0000 0.0000 16020.9448 -52479.2397 333.2757 14.7697 25.6511 240990.2116 ENERGY: 208 366.0357 1196.7416 916.9296 70.6723 -77153.8194 6113.4651 0.0000 0.0000 16010.9785 -52478.9966 333.0684 41.6075 52.8469 240990.2116 ENERGY: 209 359.3666 1195.8645 916.0292 69.9255 -77141.5051 6106.5086 0.0000 0.0000 16013.9664 -52479.8443 333.1305 85.0706 96.5005 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2730 1197.7712 913.0898 69.6722 -77130.9353 6099.8100 0.0000 0.0000 16018.8711 -52480.4479 333.2326 130.9265 142.9021 240990.2116 ENERGY: 211 350.9480 1199.8508 909.5315 70.1625 -77120.0115 6091.9920 0.0000 0.0000 16017.5262 -52480.0004 333.2046 165.0745 177.6250 240990.2116 ENERGY: 212 356.3196 1197.6481 906.6135 71.2352 -77108.1362 6081.8297 0.0000 0.0000 16015.1459 -52479.3443 333.1551 179.7292 192.0410 240990.2116 ENERGY: 213 361.0797 1190.6739 904.6809 72.2642 -77097.2467 6069.2952 0.0000 0.0000 16019.7875 -52479.4652 333.2516 170.6971 181.8309 240990.2116 ENERGY: 214 364.5135 1185.5836 903.2621 72.3330 -77091.3623 6055.8843 0.0000 0.0000 16029.9441 -52479.8417 333.4629 134.1439 143.9411 240990.2116 ENERGY: 215 368.9742 1189.6691 901.7220 70.8649 -77095.0891 6043.6996 0.0000 0.0000 16040.7911 -52479.3681 333.6886 70.0903 78.3581 240990.2116 ENERGY: 216 371.7036 1200.0284 899.8178 68.1804 -77111.2907 6034.4697 0.0000 0.0000 16058.8278 -52478.2630 334.0638 -13.6367 -6.8892 240990.2116 ENERGY: 217 367.0596 1203.2322 897.7642 65.3879 -77138.7132 6028.7101 0.0000 0.0000 16098.2584 -52478.3008 334.8840 -102.6668 -97.2344 240990.2116 ENERGY: 218 357.3518 1189.9308 896.0382 63.7752 -77170.9109 6026.0817 0.0000 0.0000 16157.4148 -52480.3183 336.1146 -184.3402 -179.1561 240990.2116 ENERGY: 219 354.1596 1166.8975 895.1796 64.1880 -77197.7442 6026.2691 0.0000 0.0000 16208.4063 -52482.6441 337.1754 -251.0516 -243.9746 240990.2116 TIMING: 220 CPU: 85.1633, 0.0900604/step Wall: 85.1633, 0.0900604/step, 0.0070047 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.4004 1151.4379 895.5523 66.6435 -77209.9409 6029.6737 0.0000 0.0000 16219.2371 -52482.9959 337.4007 -295.5667 -284.7399 240990.2116 ENERGY: 221 379.5978 1153.9594 897.0380 70.2305 -77203.6073 6036.6893 0.0000 0.0000 16185.0785 -52481.0138 336.6901 -308.6751 -293.9512 240990.2116 ENERGY: 222 385.5478 1166.9715 899.0057 73.4805 -77182.4946 6046.1030 0.0000 0.0000 16132.6032 -52478.7828 335.5985 -286.3144 -269.9259 240990.2116 ENERGY: 223 380.9786 1173.7686 900.7091 75.2153 -77156.9893 6055.5667 0.0000 0.0000 16092.6111 -52478.1400 334.7666 -238.3429 -223.3589 240990.2116 ENERGY: 224 378.9523 1167.4423 901.6529 75.2207 -77140.4446 6062.9851 0.0000 0.0000 16075.6625 -52478.5288 334.4140 -186.0866 -174.5749 240990.2116 ENERGY: 225 388.2157 1155.8927 901.7219 74.1190 -77143.7458 6067.3175 0.0000 0.0000 16078.0142 -52478.4648 334.4629 -149.5916 -141.1441 240990.2116 ENERGY: 226 400.8935 1148.1037 901.2481 72.6926 -77170.2779 6069.4275 0.0000 0.0000 16099.7490 -52478.1635 334.9150 -133.8981 -127.8533 240990.2116 ENERGY: 227 404.2969 1143.6706 900.9615 71.4391 -77213.9687 6071.2601 0.0000 0.0000 16143.4145 -52478.9261 335.8234 -134.6455 -129.8398 240990.2116 ENERGY: 228 399.6982 1138.2677 901.5639 70.6095 -77262.6184 6073.6599 0.0000 0.0000 16198.0565 -52480.7626 336.9601 -149.0588 -144.1534 240990.2116 ENERGY: 229 400.4795 1132.2591 903.1850 70.3333 -77303.9717 6076.3020 0.0000 0.0000 16239.5172 -52481.8957 337.8226 -177.7274 -170.8998 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6310 1128.8433 905.3535 70.6011 -77330.8540 6079.8565 0.0000 0.0000 16253.5188 -52481.0498 338.1138 -213.2946 -203.6430 240990.2116 ENERGY: 231 420.1747 1127.0905 907.4807 71.2435 -77343.0810 6086.1198 0.0000 0.0000 16251.5139 -52479.4578 338.0721 -239.3177 -227.3546 240990.2116 ENERGY: 232 411.8120 1123.6993 909.3630 72.0746 -77346.3745 6096.1388 0.0000 0.0000 16253.8229 -52479.4639 338.1202 -243.4313 -230.3537 240990.2116 ENERGY: 233 391.6590 1121.0930 911.3232 73.0136 -77349.0679 6110.1094 0.0000 0.0000 16261.0278 -52480.8419 338.2700 -226.6749 -213.7694 240990.2116 ENERGY: 234 379.5669 1125.7562 913.7992 73.8459 -77358.3107 6127.8347 0.0000 0.0000 16256.2180 -52481.2897 338.1700 -199.7284 -187.8106 240990.2116 ENERGY: 235 385.2929 1138.2600 916.7173 73.9837 -77377.3439 6149.0680 0.0000 0.0000 16234.0819 -52479.9400 337.7095 -169.1333 -158.9893 240990.2116 ENERGY: 236 396.9456 1151.0466 919.3887 72.8452 -77404.6990 6173.2833 0.0000 0.0000 16212.6961 -52478.4935 337.2646 -132.1534 -123.9241 240990.2116 ENERGY: 237 397.7176 1156.5388 920.9901 70.4863 -77435.5408 6199.5341 0.0000 0.0000 16211.4871 -52478.7868 337.2395 -84.0672 -76.7168 240990.2116 ENERGY: 238 387.4873 1152.7253 921.0431 67.6464 -77463.6441 6226.9740 0.0000 0.0000 16227.4665 -52480.3015 337.5719 -25.2706 -17.5581 240990.2116 ENERGY: 239 380.8010 1141.6381 919.5811 65.2419 -77483.2970 6254.5558 0.0000 0.0000 16240.0417 -52481.4373 337.8335 38.1810 47.2490 240990.2116 TIMING: 240 CPU: 86.9731, 0.0904902/step Wall: 86.9731, 0.0904902/step, 0.0065354 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 386.0554 1129.3537 917.1247 63.9374 -77490.6497 6280.4995 0.0000 0.0000 16232.1267 -52481.5523 337.6688 100.5448 112.1694 240990.2116 ENERGY: 241 395.4624 1125.3709 914.6257 63.9963 -77485.0482 6303.1500 0.0000 0.0000 16201.5691 -52480.8738 337.0332 162.0404 176.5201 240990.2116 ENERGY: 242 398.0733 1133.6899 913.1288 65.2560 -77470.2260 6321.3867 0.0000 0.0000 16158.8714 -52479.8199 336.1449 223.6632 239.3697 240990.2116 ENERGY: 243 394.8530 1147.3771 913.0253 67.1761 -77454.7290 6334.4114 0.0000 0.0000 16118.8636 -52479.0223 335.3127 278.8799 293.3144 240990.2116 ENERGY: 244 394.1222 1158.4710 913.7318 69.0043 -77449.6265 6342.9576 0.0000 0.0000 16092.6409 -52478.6986 334.7672 318.4093 330.2770 240990.2116 ENERGY: 245 396.6448 1168.4654 914.2852 70.1091 -77464.2121 6350.4408 0.0000 0.0000 16085.8352 -52478.4316 334.6256 341.8572 351.2017 240990.2116 ENERGY: 246 394.4872 1181.4998 914.0617 70.3261 -77501.7880 6360.4241 0.0000 0.0000 16102.6844 -52478.3047 334.9761 355.9779 363.0087 240990.2116 ENERGY: 247 385.1854 1192.3680 912.9033 69.9889 -77557.6697 6373.6268 0.0000 0.0000 16144.6333 -52478.9640 335.8487 364.5445 368.9281 240990.2116 ENERGY: 248 378.3391 1190.9013 910.8932 69.5634 -77620.6418 6387.9868 0.0000 0.0000 16202.5796 -52480.3785 337.0542 363.8699 365.9431 240990.2116 ENERGY: 249 382.7876 1174.9691 908.4704 69.2285 -77675.9550 6401.0461 0.0000 0.0000 16257.8435 -52481.6097 338.2038 351.1464 353.7688 240990.2116 Info: Benchmark time: 0.0906495 s/step 0.524592 days/ns 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4234 1153.1340 906.6351 68.7941 -77709.2753 6412.5265 0.0000 0.0000 16293.4710 -52482.2912 338.9449 335.9284 342.5055 240990.2116 ENERGY: 251 392.8579 1137.7294 906.4422 67.9695 -77711.2107 6423.8113 0.0000 0.0000 16299.6359 -52482.7645 339.0732 332.9465 345.8924 240990.2116 ENERGY: 252 381.7789 1137.1553 908.1674 66.7340 -77681.7190 6435.0417 0.0000 0.0000 16270.0486 -52482.7930 338.4577 346.3807 364.9574 240990.2116 ENERGY: 253 373.9379 1149.0488 911.0080 65.4677 -77631.0362 6443.7990 0.0000 0.0000 16206.5292 -52481.2455 337.1363 363.7213 383.8594 240990.2116 ENERGY: 254 381.3490 1159.0165 913.5018 64.6622 -77576.1593 6447.0466 0.0000 0.0000 16132.2659 -52478.3174 335.5915 366.9427 383.9316 240990.2116 ENERGY: 255 395.2316 1152.9338 914.3651 64.5194 -77534.2520 6443.8103 0.0000 0.0000 16086.9127 -52476.4791 334.6480 347.6389 359.4728 240990.2116 ENERGY: 256 396.1416 1133.9586 913.2122 64.8646 -77515.9962 6435.5536 0.0000 0.0000 16094.6170 -52477.6486 334.8083 310.7092 318.5929 240990.2116 ENERGY: 257 380.2907 1121.9459 910.6071 65.3353 -77522.7022 6425.0115 0.0000 0.0000 16138.9093 -52480.6024 335.7297 264.4094 271.3027 240990.2116 ENERGY: 258 366.4713 1131.4314 907.6560 65.5611 -77547.2087 6414.3135 0.0000 0.0000 16179.6925 -52482.0830 336.5781 215.3839 222.5743 240990.2116 ENERGY: 259 373.3358 1153.9701 905.5367 65.2947 -77577.9084 6403.1231 0.0000 0.0000 16195.8123 -52480.8358 336.9134 168.8934 176.0339 240990.2116 TIMING: 260 CPU: 88.8122, 0.0919544/step Wall: 88.8122, 0.0919544/step, 0.0061303 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 396.4937 1166.8833 904.9837 64.5015 -77603.2224 6388.8130 0.0000 0.0000 16202.6566 -52478.8906 337.0558 133.7394 140.4626 240990.2116 ENERGY: 261 414.6487 1157.3028 905.8899 63.3944 -77615.1548 6369.2787 0.0000 0.0000 16225.7294 -52478.9109 337.5357 120.5922 128.0003 240990.2116 ENERGY: 262 415.3478 1134.5152 907.4102 62.4905 -77611.3955 6345.8992 0.0000 0.0000 16264.7262 -52481.0065 338.3470 134.9398 144.6638 240990.2116 ENERGY: 263 406.6323 1120.3236 908.6326 62.4408 -77594.9752 6322.3224 0.0000 0.0000 16291.9231 -52482.7005 338.9127 170.3333 183.0885 240990.2116 ENERGY: 264 402.2163 1129.1906 909.0671 63.5025 -77572.1887 6301.3962 0.0000 0.0000 16284.8866 -52481.9295 338.7664 212.2603 226.6777 240990.2116 ENERGY: 265 403.0052 1155.5217 908.6113 65.2997 -77549.9409 6284.0828 0.0000 0.0000 16253.8921 -52479.5282 338.1216 247.7029 261.0335 240990.2116 ENERGY: 266 399.3566 1179.7975 907.5075 67.2144 -77533.5788 6270.1959 0.0000 0.0000 16231.3475 -52478.1593 337.6526 269.1947 279.7546 240990.2116 ENERGY: 267 387.6605 1188.2326 906.2245 68.7993 -77525.7604 6259.6777 0.0000 0.0000 16236.1749 -52478.9908 337.7530 273.5268 281.7555 240990.2116 ENERGY: 268 375.8460 1183.3834 905.0220 69.7987 -77525.6508 6253.0905 0.0000 0.0000 16258.0002 -52480.5101 338.2071 261.5291 269.3438 240990.2116 ENERGY: 269 370.9221 1175.5092 903.6561 70.0432 -77528.9783 6251.2436 0.0000 0.0000 16276.6596 -52480.9444 338.5952 241.5646 250.1298 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 369.0693 1170.0648 901.6388 69.4306 -77529.5576 6254.0896 0.0000 0.0000 16284.5131 -52480.7514 338.7586 225.7061 235.2144 240990.2116 ENERGY: 271 364.0033 1166.7988 898.7906 68.0297 -77521.5055 6259.7809 0.0000 0.0000 16283.1245 -52480.9776 338.7297 221.1050 231.9760 240990.2116 ENERGY: 272 359.7829 1164.0642 895.5290 66.2671 -77502.4725 6265.0467 0.0000 0.0000 16270.5386 -52481.2441 338.4679 225.3176 237.0689 240990.2116 ENERGY: 273 366.4247 1158.9090 892.7126 64.9486 -77475.3289 6266.9954 0.0000 0.0000 16244.7110 -52480.6276 337.9306 228.6405 240.2055 240990.2116 ENERGY: 274 383.5599 1148.8057 891.3444 64.9542 -77447.0819 6265.0766 0.0000 0.0000 16213.7948 -52479.5464 337.2875 223.3926 234.1197 240990.2116 ENERGY: 275 396.8103 1137.2230 892.1323 66.7131 -77425.2638 6261.0036 0.0000 0.0000 16192.3353 -52479.0461 336.8411 210.1103 220.1761 240990.2116 ENERGY: 276 394.2243 1131.8519 895.0058 69.8456 -77414.7895 6257.2850 0.0000 0.0000 16187.0170 -52479.5598 336.7304 193.3214 203.2585 240990.2116 ENERGY: 277 381.4456 1135.1868 899.1584 73.3623 -77415.8965 6256.1565 0.0000 0.0000 16190.0514 -52480.5355 336.7936 176.2563 185.7626 240990.2116 ENERGY: 278 374.6183 1142.4831 903.6016 76.2249 -77424.0750 6259.0653 0.0000 0.0000 16187.0975 -52480.9842 336.7321 160.0638 169.2768 240990.2116 ENERGY: 279 379.9586 1147.5149 907.7110 77.7072 -77431.6259 6266.0370 0.0000 0.0000 16172.3180 -52480.3792 336.4247 151.1581 160.6843 240990.2116 TIMING: 280 CPU: 90.6405, 0.091414/step Wall: 90.6405, 0.091414/step, 0.00558641 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 387.7939 1145.3328 911.3552 77.4844 -77431.3122 6275.7848 0.0000 0.0000 16153.9380 -52479.6231 336.0423 161.0231 171.3728 240990.2116 ENERGY: 281 388.3115 1134.5234 914.5226 75.6461 -77420.4901 6286.2901 0.0000 0.0000 16141.3837 -52479.8126 335.7811 195.9602 207.0883 240990.2116 ENERGY: 282 385.0046 1121.3367 916.9435 72.5945 -77403.1058 6295.2241 0.0000 0.0000 16131.5152 -52480.4871 335.5759 248.5193 259.6051 240990.2116 ENERGY: 283 386.9359 1116.4846 918.2312 68.8767 -77387.2822 6300.7867 0.0000 0.0000 16115.7646 -52480.2026 335.2482 301.8116 311.9983 240990.2116 ENERGY: 284 393.0862 1123.8012 918.3219 65.1050 -77380.6023 6302.8861 0.0000 0.0000 16098.5921 -52478.8098 334.8910 342.6862 351.2923 240990.2116 ENERGY: 285 392.5455 1136.1368 917.6133 61.9305 -77386.5864 6302.6344 0.0000 0.0000 16097.5445 -52478.1813 334.8692 365.7490 372.7925 240990.2116 ENERGY: 286 380.6190 1146.3521 916.5433 59.9521 -77403.6220 6301.0990 0.0000 0.0000 16119.5196 -52479.5369 335.3263 368.1017 374.8416 240990.2116 ENERGY: 287 367.9205 1156.4173 915.2732 59.4949 -77425.5680 6298.4988 0.0000 0.0000 16146.6875 -52481.2757 335.8915 347.4392 355.0248 240990.2116 ENERGY: 288 368.5173 1170.1948 913.8227 60.4042 -77444.0231 6294.0334 0.0000 0.0000 16155.6717 -52481.3791 336.0784 304.2431 313.3231 240990.2116 ENERGY: 289 382.2233 1183.3613 912.2418 62.1003 -77450.8889 6286.4994 0.0000 0.0000 16144.3473 -52480.1155 335.8428 248.5406 258.6923 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 395.0463 1188.4177 910.6199 63.8548 -77442.1219 6275.8848 0.0000 0.0000 16128.8655 -52479.4329 335.5207 196.4217 207.4630 240990.2116 ENERGY: 291 397.0081 1185.7201 909.0680 65.1308 -77420.2489 6264.0004 0.0000 0.0000 16119.4366 -52479.8849 335.3246 161.1528 173.4616 240990.2116 ENERGY: 292 393.1843 1181.9120 907.7265 65.8518 -77393.7095 6252.5430 0.0000 0.0000 16112.3596 -52480.1323 335.1774 144.7841 157.7979 240990.2116 ENERGY: 293 394.6629 1179.7450 906.6686 66.3642 -77373.6900 6241.5460 0.0000 0.0000 16105.2429 -52479.4604 335.0293 137.2317 149.2354 240990.2116 ENERGY: 294 403.9739 1176.6632 905.7188 67.0929 -77369.5295 6230.3322 0.0000 0.0000 16107.0048 -52478.7437 335.0660 125.3506 134.9371 240990.2116 ENERGY: 295 414.4103 1172.4114 904.4593 68.2542 -77384.7379 6218.8945 0.0000 0.0000 16127.3067 -52479.0014 335.4883 99.8473 107.2155 240990.2116 ENERGY: 296 420.3993 1170.3169 902.7150 69.8224 -77414.7247 6207.7875 0.0000 0.0000 16163.6879 -52479.9956 336.2451 57.8724 64.1835 240990.2116 ENERGY: 297 422.1096 1172.4646 901.0100 71.6119 -77448.7027 6197.7352 0.0000 0.0000 16202.7112 -52481.0603 337.0569 2.4557 9.2147 240990.2116 ENERGY: 298 420.0474 1179.8035 900.2423 73.3529 -77474.2576 6190.0939 0.0000 0.0000 16228.9542 -52481.7634 337.6028 -55.8546 -47.1703 240990.2116 ENERGY: 299 411.7794 1193.4242 900.8535 74.7371 -77481.9532 6186.6807 0.0000 0.0000 16232.6394 -52481.8389 337.6795 -100.7068 -89.3071 240990.2116 TIMING: 300 CPU: 92.4584, 0.0908952/step Wall: 92.4584, 0.0908952/step, 0.00504973 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 397.7560 1210.1769 902.3474 75.4117 -77468.7699 6188.7712 0.0000 0.0000 16212.9280 -52481.3787 337.2694 -118.0746 -104.3396 240990.2116 ENERGY: 301 385.9665 1221.2635 903.6661 75.0450 -77438.9319 6196.6574 0.0000 0.0000 16175.5487 -52480.7847 336.4919 -103.3648 -88.6759 240990.2116 ENERGY: 302 384.9770 1219.8960 904.1121 73.5734 -77401.2651 6209.5360 0.0000 0.0000 16129.2236 -52479.9469 335.5282 -61.2635 -47.2263 240990.2116 ENERGY: 303 392.8224 1206.9209 903.8783 71.4015 -77365.6661 6224.9622 0.0000 0.0000 16086.8256 -52478.8553 334.6462 -2.0449 10.2862 240990.2116 ENERGY: 304 397.7443 1188.8323 903.7582 69.2587 -77340.8515 6239.5610 0.0000 0.0000 16063.2404 -52478.4564 334.1556 61.7979 71.9972 240990.2116 ENERGY: 305 392.1722 1174.6730 904.3702 67.7990 -77332.9166 6251.1141 0.0000 0.0000 16063.6012 -52479.1868 334.1631 116.5330 125.2673 240990.2116 ENERGY: 306 382.3358 1171.7872 905.5844 67.2860 -77344.2374 6258.7970 0.0000 0.0000 16078.4756 -52479.9714 334.4725 149.0110 157.0745 240990.2116 ENERGY: 307 379.8487 1178.5761 906.7512 67.5201 -77372.3217 6261.9278 0.0000 0.0000 16097.9889 -52479.7089 334.8784 151.3206 158.8966 240990.2116 ENERGY: 308 385.9742 1183.2931 907.3008 67.9283 -77409.4857 6260.6136 0.0000 0.0000 16125.2253 -52479.1503 335.4450 127.5061 134.5144 240990.2116 ENERGY: 309 390.3923 1175.5591 907.0469 67.8100 -77444.5510 6256.6899 0.0000 0.0000 16167.3992 -52479.6536 336.3223 92.9877 100.3626 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 386.2060 1158.2387 906.1584 66.7981 -77467.8171 6251.8719 0.0000 0.0000 16217.1795 -52481.3644 337.3579 63.3020 72.0491 240990.2116 ENERGY: 311 379.7165 1144.3411 904.9807 65.2678 -77474.9470 6246.8991 0.0000 0.0000 16250.9274 -52482.8144 338.0599 45.0044 55.4527 240990.2116 ENERGY: 312 381.4599 1143.6414 904.0382 64.1810 -77467.2953 6242.8880 0.0000 0.0000 16248.5412 -52482.5458 338.0103 38.1841 50.1919 240990.2116 ENERGY: 313 391.9715 1153.1509 903.8689 64.3333 -77449.6248 6241.4509 0.0000 0.0000 16214.2014 -52480.6479 337.2959 44.1363 56.6798 240990.2116 ENERGY: 314 402.1779 1159.2700 904.5832 65.7495 -77428.4473 6243.3262 0.0000 0.0000 16174.5080 -52478.8326 336.4702 63.3050 75.2839 240990.2116 ENERGY: 315 406.2132 1149.9031 905.6914 67.8998 -77410.7826 6247.8906 0.0000 0.0000 16154.5321 -52478.6524 336.0547 90.1036 100.8375 240990.2116 ENERGY: 316 407.4400 1127.6591 906.3524 70.4128 -77402.5053 6253.7675 0.0000 0.0000 16157.0215 -52479.8519 336.1065 112.4574 122.2953 240990.2116 ENERGY: 317 410.2286 1110.3196 905.9137 73.4094 -77406.9279 6260.1774 0.0000 0.0000 16166.1567 -52480.7226 336.2965 120.4334 130.4669 240990.2116 ENERGY: 318 411.3208 1113.0893 904.3267 77.1828 -77423.8139 6267.6680 0.0000 0.0000 16169.8678 -52480.3585 336.3737 115.1005 125.5397 240990.2116 ENERGY: 319 404.7911 1132.1147 901.9382 81.6551 -77449.2352 6277.2193 0.0000 0.0000 16171.7311 -52479.7856 336.4124 104.7656 114.7908 240990.2116 TIMING: 320 CPU: 94.2821, 0.0911848/step Wall: 94.2821, 0.0911848/step, 0.00455924 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 393.9732 1150.3112 899.2640 86.0620 -77476.9250 6288.5571 0.0000 0.0000 16178.6211 -52480.1364 336.5558 95.1239 103.4972 240990.2116 ENERGY: 321 391.5261 1156.2198 897.1484 89.1105 -77500.5659 6299.4730 0.0000 0.0000 16186.1261 -52480.9620 336.7119 84.3864 91.1371 240990.2116 ENERGY: 322 404.1487 1152.1254 896.5807 89.6377 -77515.6467 6308.0004 0.0000 0.0000 16184.1304 -52481.0234 336.6704 71.7528 78.1541 240990.2116 ENERGY: 323 421.8803 1146.4549 898.0233 87.2376 -77520.3494 6314.3655 0.0000 0.0000 16172.0142 -52480.3737 336.4183 63.5306 71.1487 240990.2116 ENERGY: 324 428.5024 1144.8667 900.8724 82.2794 -77515.2950 6320.0297 0.0000 0.0000 16158.7182 -52480.0261 336.1417 67.7683 77.2237 240990.2116 ENERGY: 325 420.2633 1148.2469 903.6360 75.6339 -77503.0876 6325.1158 0.0000 0.0000 16149.9963 -52480.1953 335.9603 82.0422 92.9985 240990.2116 ENERGY: 326 407.6726 1153.0932 904.8558 68.6285 -77487.4519 6327.8007 0.0000 0.0000 16145.2652 -52480.1358 335.8619 93.3050 104.8402 240990.2116 ENERGY: 327 399.8580 1152.7565 904.1616 62.8742 -77472.1984 6326.7489 0.0000 0.0000 16146.0631 -52479.7362 335.8785 89.9307 101.4136 240990.2116 ENERGY: 328 395.2780 1143.2095 902.4449 59.5969 -77460.0879 6322.7486 0.0000 0.0000 16156.8779 -52479.9321 336.1035 70.5120 81.9369 240990.2116 ENERGY: 329 390.3028 1129.2819 900.8459 59.0354 -77451.9282 6317.4229 0.0000 0.0000 16173.9867 -52481.0526 336.4594 39.6558 51.0776 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 389.5764 1121.7607 899.7860 60.5130 -77446.9433 6311.6836 0.0000 0.0000 16181.5310 -52482.0926 336.6163 0.1071 11.6337 240990.2116 ENERGY: 331 400.5606 1127.0020 899.0029 62.9459 -77443.2529 6306.1178 0.0000 0.0000 16165.9766 -52481.6470 336.2927 -43.8863 -33.0075 240990.2116 ENERGY: 332 419.5199 1141.5720 897.9570 65.2164 -77438.3958 6300.6442 0.0000 0.0000 16133.5219 -52479.9644 335.6176 -84.6475 -75.1654 240990.2116 ENERGY: 333 431.0055 1156.4886 896.0263 66.3271 -77429.7209 6294.0014 0.0000 0.0000 16107.0838 -52478.7881 335.0676 -112.3664 -103.9765 240990.2116 ENERGY: 334 425.5790 1164.2915 892.6897 65.6844 -77415.8092 6285.5138 0.0000 0.0000 16102.7297 -52479.3211 334.9770 -119.3579 -111.2780 240990.2116 ENERGY: 335 412.8870 1163.6655 887.8372 63.5739 -77397.9211 6276.3842 0.0000 0.0000 16112.8282 -52480.7452 335.1871 -105.9606 -97.2552 240990.2116 ENERGY: 336 410.2910 1159.3525 881.8769 61.2613 -77379.3636 6267.6990 0.0000 0.0000 16117.7558 -52481.1271 335.2896 -79.4375 -69.3944 240990.2116 ENERGY: 337 421.0329 1156.6457 875.6370 60.3352 -77363.9778 6258.7721 0.0000 0.0000 16111.4892 -52480.0656 335.1593 -47.0315 -35.5049 240990.2116 ENERGY: 338 431.4408 1156.2508 870.2342 61.7571 -77354.7758 6248.1975 0.0000 0.0000 16107.8591 -52479.0363 335.0837 -11.2614 0.7131 240990.2116 ENERGY: 339 430.0675 1156.2700 866.6024 65.3678 -77353.3934 6235.0218 0.0000 0.0000 16120.6084 -52479.4555 335.3490 23.7142 35.3157 240990.2116 TIMING: 340 CPU: 96.1345, 0.0926176/step Wall: 96.1345, 0.0926176/step, 0.00411634 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 421.7151 1158.6591 864.9612 70.1330 -77359.2253 6218.4434 0.0000 0.0000 16144.5008 -52480.8127 335.8460 48.8261 59.4473 240990.2116 ENERGY: 341 418.3660 1169.0768 864.6707 74.7003 -77368.4434 6197.9150 0.0000 0.0000 16162.3971 -52481.3175 336.2183 54.6295 64.6675 240990.2116 ENERGY: 342 421.7430 1187.2670 864.5708 77.6662 -77374.7077 6174.3132 0.0000 0.0000 16168.8668 -52480.2808 336.3529 41.8224 51.8214 240990.2116 ENERGY: 343 422.0526 1201.7678 863.7082 77.8529 -77371.9377 6149.0108 0.0000 0.0000 16178.3672 -52479.1781 336.5505 19.1204 28.5692 240990.2116 ENERGY: 344 413.6081 1200.5978 861.9026 75.1785 -77357.6740 6122.2510 0.0000 0.0000 16204.2641 -52479.8719 337.0892 -10.8354 -2.3191 240990.2116 ENERGY: 345 404.6819 1186.1282 859.7878 71.1819 -77334.4144 6095.1015 0.0000 0.0000 16235.8104 -52481.7227 337.7455 -53.3111 -45.2866 240990.2116 ENERGY: 346 407.1630 1173.8392 858.3517 68.0486 -77307.9330 6070.3193 0.0000 0.0000 16247.9020 -52482.3090 337.9970 -112.5471 -103.7729 240990.2116 ENERGY: 347 420.2738 1176.9292 858.2469 67.0521 -77284.3326 6049.4706 0.0000 0.0000 16231.2357 -52481.1244 337.6503 -185.4487 -175.0170 240990.2116 ENERGY: 348 431.1667 1194.6978 859.4879 67.9489 -77267.5509 6032.9806 0.0000 0.0000 16201.7379 -52479.5311 337.0367 -260.2532 -248.2897 240990.2116 ENERGY: 349 431.1980 1213.4804 861.6553 69.5252 -77259.3706 6021.7905 0.0000 0.0000 16182.9548 -52478.7663 336.6459 -321.9094 -310.5039 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 425.2181 1218.5451 864.1424 70.4990 -77259.5948 6015.7448 0.0000 0.0000 16186.2234 -52479.2220 336.7139 -365.1210 -355.4506 240990.2116 ENERGY: 351 422.2294 1207.9186 866.3708 70.0524 -77264.9343 6012.9036 0.0000 0.0000 16205.1977 -52480.2618 337.1086 -391.2382 -382.9377 240990.2116 ENERGY: 352 422.1332 1193.5995 867.8789 68.0288 -77269.2525 6011.8258 0.0000 0.0000 16224.7790 -52481.0073 337.5160 -399.8969 -390.7539 240990.2116 ENERGY: 353 417.6818 1187.5666 868.3528 65.1129 -77266.3179 6013.0044 0.0000 0.0000 16233.4156 -52481.1837 337.6956 -385.7650 -374.4312 240990.2116 ENERGY: 354 407.8447 1188.7987 867.9295 62.6827 -77253.0560 6017.0646 0.0000 0.0000 16227.7005 -52481.0354 337.5767 -348.3421 -335.5731 240990.2116 ENERGY: 355 401.8668 1186.4432 867.3245 61.9668 -77231.2043 6023.3291 0.0000 0.0000 16209.6820 -52480.5919 337.2019 -297.0530 -284.7197 240990.2116 ENERGY: 356 406.9859 1173.2947 867.3367 63.1800 -77206.3010 6029.9387 0.0000 0.0000 16185.7865 -52479.7787 336.7048 -245.0936 -234.5913 240990.2116 ENERGY: 357 417.4570 1153.4984 868.2384 65.5092 -77185.1912 6034.2067 0.0000 0.0000 16167.2666 -52479.0149 336.3196 -201.6422 -192.7923 240990.2116 ENERGY: 358 421.4751 1137.7842 869.5596 67.7943 -77174.0855 6033.8304 0.0000 0.0000 16164.8002 -52478.8417 336.2683 -169.2497 -161.1760 240990.2116 ENERGY: 359 416.5349 1131.8157 870.5106 69.1386 -77176.9463 6028.6519 0.0000 0.0000 16181.0085 -52479.2860 336.6054 -147.3512 -139.6308 240990.2116 TIMING: 360 CPU: 97.9954, 0.093047/step Wall: 97.9954, 0.093047/step, 0.0036185 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 411.5189 1131.0777 870.7752 69.1444 -77193.3615 6020.7452 0.0000 0.0000 16210.2887 -52479.8115 337.2145 -135.4786 -128.0113 240990.2116 ENERGY: 361 413.0972 1128.0668 870.8386 67.9952 -77218.0174 6012.7213 0.0000 0.0000 16245.0950 -52480.2033 337.9386 -132.9340 -125.1643 240990.2116 ENERGY: 362 415.9642 1121.7708 871.5128 66.3452 -77242.6325 6006.6129 0.0000 0.0000 16279.7561 -52480.6705 338.6596 -135.5240 -126.5859 240990.2116 ENERGY: 363 410.5252 1117.4136 873.3554 64.9335 -77260.0767 6004.4441 0.0000 0.0000 16308.0996 -52481.3053 339.2493 -137.5407 -126.5591 240990.2116 ENERGY: 364 397.1033 1117.5183 876.4827 64.2618 -77267.2743 6008.1512 0.0000 0.0000 16322.0603 -52481.6967 339.5397 -135.7993 -123.3144 240990.2116 ENERGY: 365 386.8546 1117.9343 880.7356 64.5038 -77265.7080 6018.0267 0.0000 0.0000 16316.0748 -52481.5783 339.4152 -133.3443 -120.7041 240990.2116 ENERGY: 366 388.1302 1115.5876 885.9247 65.4942 -77260.1408 6032.5428 0.0000 0.0000 16291.4933 -52480.9680 338.9038 -134.0329 -122.1043 240990.2116 ENERGY: 367 396.4881 1115.5083 891.6804 66.8075 -77257.1342 6049.5104 0.0000 0.0000 16257.1300 -52480.0094 338.1890 -136.8149 -125.4895 240990.2116 ENERGY: 368 400.9323 1124.2430 897.0806 68.0180 -77263.2511 6066.8987 0.0000 0.0000 16226.9688 -52479.1097 337.5615 -136.0214 -125.7289 240990.2116 ENERGY: 369 397.6152 1139.2082 900.7426 68.9227 -77282.8983 6084.0261 0.0000 0.0000 16213.3878 -52478.9957 337.2790 -127.1247 -118.8138 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 393.4841 1151.4049 901.5432 69.4743 -77316.0363 6102.2191 0.0000 0.0000 16218.2218 -52479.6887 337.3796 -108.1271 -102.0386 240990.2116 ENERGY: 371 395.9238 1155.7037 899.3467 69.6490 -77357.3142 6123.3217 0.0000 0.0000 16232.9839 -52480.3853 337.6867 -77.3055 -72.1962 240990.2116 ENERGY: 372 402.2391 1153.7781 895.2179 69.5592 -77397.7224 6147.8478 0.0000 0.0000 16248.2963 -52480.7840 338.0052 -31.3641 -25.3176 240990.2116 ENERGY: 373 402.5992 1151.3047 891.0006 69.5335 -77428.1855 6174.6291 0.0000 0.0000 16257.8010 -52481.3174 338.2029 31.4774 40.5509 240990.2116 ENERGY: 374 392.5543 1153.6718 888.4884 69.8170 -77442.8667 6202.3092 0.0000 0.0000 16254.0997 -52481.9263 338.1259 109.7154 122.6910 240990.2116 ENERGY: 375 379.0989 1161.7080 888.5443 70.2449 -77440.8683 6229.7128 0.0000 0.0000 16229.6504 -52481.9090 337.6173 196.7920 212.6009 240990.2116 ENERGY: 376 372.6741 1171.2146 890.5254 70.3117 -77426.0566 6255.1467 0.0000 0.0000 16185.2464 -52480.9377 336.6936 282.3479 298.9292 240990.2116 ENERGY: 377 375.2604 1177.1687 892.7166 69.5452 -77405.7044 6276.8316 0.0000 0.0000 16134.7343 -52479.4476 335.6428 358.4754 373.4398 240990.2116 ENERGY: 378 379.0542 1178.3042 893.5958 67.8499 -77389.2693 6293.6837 0.0000 0.0000 16098.2315 -52478.5501 334.8835 420.3000 432.1510 240990.2116 ENERGY: 379 376.6371 1178.0831 892.7744 65.6017 -77385.3652 6305.2447 0.0000 0.0000 16088.1972 -52478.8270 334.6747 463.8676 472.1343 240990.2116 TIMING: 380 CPU: 99.8172, 0.0910901/step Wall: 99.8172, 0.09109/step, 0.00303633 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 369.8577 1181.9299 890.9343 63.4801 -77398.5109 6311.7311 0.0000 0.0000 16100.6125 -52479.9653 334.9330 483.2382 488.7366 240990.2116 ENERGY: 381 367.0219 1192.4719 889.2322 62.1478 -77426.9147 6314.5697 0.0000 0.0000 16120.7497 -52480.7215 335.3519 475.3826 480.0099 240990.2116 ENERGY: 382 372.5183 1205.6951 888.6169 61.9195 -77464.0688 6316.0109 0.0000 0.0000 16138.8086 -52480.4995 335.7276 445.4128 450.9612 240990.2116 ENERGY: 383 381.6971 1212.2652 889.1055 62.5771 -77501.8458 6317.7107 0.0000 0.0000 16158.5410 -52479.9493 336.1381 405.8377 413.1973 240990.2116 ENERGY: 384 386.9794 1205.1905 889.7023 63.4694 -77533.6882 6320.2354 0.0000 0.0000 16187.8055 -52480.3057 336.7468 369.4128 378.6850 240990.2116 ENERGY: 385 387.3590 1187.8608 889.2908 63.8945 -77555.7878 6324.2160 0.0000 0.0000 16221.4091 -52481.7574 337.4459 342.9793 354.1978 240990.2116 ENERGY: 386 389.1853 1172.7392 887.4382 63.5393 -77565.9418 6330.6161 0.0000 0.0000 16239.6569 -52482.7668 337.8255 327.3857 340.6235 240990.2116 ENERGY: 387 397.1931 1168.7518 884.4134 62.6545 -77562.5487 6339.1170 0.0000 0.0000 16228.2068 -52482.2121 337.5873 320.5532 335.0978 240990.2116 ENERGY: 388 407.4986 1171.1332 880.8851 61.8124 -77544.5341 6348.1910 0.0000 0.0000 16194.3736 -52480.6403 336.8835 321.7458 335.7931 240990.2116 ENERGY: 389 411.6754 1167.4368 877.7208 61.4159 -77512.8380 6355.4758 0.0000 0.0000 16159.4051 -52479.7081 336.1560 328.8618 341.3015 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 406.4145 1153.8928 875.8881 61.3669 -77472.0826 6358.5947 0.0000 0.0000 16135.7485 -52480.1771 335.6639 336.7196 347.4368 240990.2116 ENERGY: 391 396.6085 1141.7108 876.1884 61.2325 -77430.8755 6357.3144 0.0000 0.0000 16116.9052 -52480.9158 335.2719 338.2588 348.4415 240990.2116 ENERGY: 392 389.2738 1144.8498 878.6495 60.7189 -77399.6007 6353.4043 0.0000 0.0000 16092.1186 -52480.5857 334.7563 329.6651 339.7662 240990.2116 ENERGY: 393 386.8851 1163.5957 882.0802 59.9138 -77386.3510 6349.0256 0.0000 0.0000 16065.7034 -52479.1472 334.2068 311.7538 321.4104 240990.2116 ENERGY: 394 387.1596 1182.1029 884.6073 59.1669 -77393.1055 6344.5972 0.0000 0.0000 16057.3204 -52478.1511 334.0324 288.9600 296.8018 240990.2116 ENERGY: 395 387.1510 1184.7127 885.1088 58.8683 -77414.6323 6339.5021 0.0000 0.0000 16080.1901 -52479.0993 334.5082 265.3163 271.7149 240990.2116 ENERGY: 396 385.7649 1173.3701 884.1740 59.2985 -77440.8196 6335.0431 0.0000 0.0000 16121.8750 -52481.2942 335.3753 248.2767 255.5237 240990.2116 ENERGY: 397 383.3220 1164.8188 883.5254 60.5456 -77461.1057 6332.6355 0.0000 0.0000 16153.5634 -52482.6951 336.0345 245.8204 256.2282 240990.2116 ENERGY: 398 381.1178 1171.6757 884.5896 62.3800 -77468.5788 6330.5318 0.0000 0.0000 16155.6664 -52482.6175 336.0783 259.7748 273.1713 240990.2116 ENERGY: 399 382.0866 1190.6162 887.6201 64.2003 -77461.1698 6326.0154 0.0000 0.0000 16128.8711 -52481.7601 335.5209 285.4275 299.7021 240990.2116 TIMING: 400 CPU: 101.707, 0.0944863/step Wall: 101.707, 0.0944864/step, 0.00262462 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 389.9743 1208.5556 891.8413 65.3221 -77441.0470 6318.3196 0.0000 0.0000 16086.2687 -52480.7655 334.6346 315.8086 328.5912 240990.2116 ENERGY: 401 405.5028 1216.2413 896.0318 65.4100 -77413.8224 6307.8807 0.0000 0.0000 16042.7767 -52479.9793 333.7299 342.4857 352.9546 240990.2116 ENERGY: 402 423.1445 1214.5583 899.0405 64.6321 -77387.0544 6296.3918 0.0000 0.0000 16009.8298 -52479.4573 333.0445 359.1079 368.2921 240990.2116 ENERGY: 403 433.9542 1209.8843 900.0770 63.5189 -77367.8000 6286.7383 0.0000 0.0000 15994.4055 -52479.2218 332.7236 364.1109 372.6414 240990.2116 ENERGY: 404 433.5527 1206.9665 898.9784 62.6741 -77360.5422 6280.5197 0.0000 0.0000 15998.4137 -52479.4371 332.8070 353.8924 362.3142 240990.2116 ENERGY: 405 426.2998 1205.9409 896.5502 62.4525 -77366.1425 6276.8874 0.0000 0.0000 16018.1513 -52479.8603 333.2176 323.3356 331.7082 240990.2116 ENERGY: 406 419.7967 1203.2512 894.3486 62.8335 -77381.7850 6273.8918 0.0000 0.0000 16047.3736 -52480.2896 333.8255 270.4497 279.0081 240990.2116 ENERGY: 407 416.4199 1196.5736 893.6809 63.6000 -77401.7199 6270.5860 0.0000 0.0000 16080.1088 -52480.7508 334.5065 201.9552 211.1547 240990.2116 ENERGY: 408 412.5231 1187.7906 894.6627 64.6076 -77418.8649 6267.3884 0.0000 0.0000 16110.7180 -52481.1746 335.1432 130.7692 141.2286 240990.2116 ENERGY: 409 405.4723 1179.3257 896.2510 65.8736 -77426.8021 6264.2686 0.0000 0.0000 16134.0418 -52481.5691 335.6284 68.8137 80.2278 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 398.8257 1171.4403 897.1485 67.4248 -77421.7988 6260.0783 0.0000 0.0000 16144.9002 -52481.9810 335.8543 21.0835 32.5272 240990.2116 ENERGY: 411 398.9770 1165.2041 896.6845 69.0595 -77404.3032 6254.0779 0.0000 0.0000 16138.2429 -52482.0574 335.7158 -12.2637 -1.4949 240990.2116 ENERGY: 412 407.4659 1163.9993 895.1520 70.2932 -77379.0068 6246.7007 0.0000 0.0000 16113.9948 -52481.4008 335.2114 -31.5750 -21.1998 240990.2116 ENERGY: 413 418.4547 1169.7530 893.6059 70.6526 -77353.1777 6238.5372 0.0000 0.0000 16081.9243 -52480.2500 334.5442 -35.1969 -25.2133 240990.2116 ENERGY: 414 424.6642 1179.3647 893.1286 70.0972 -77333.9700 6229.3536 0.0000 0.0000 16057.8632 -52479.4984 334.0437 -24.3938 -14.6293 240990.2116 ENERGY: 415 425.0259 1187.0605 894.0272 69.1088 -77325.6640 6218.8994 0.0000 0.0000 16051.7679 -52479.7744 333.9169 -3.9064 5.4862 240990.2116 ENERGY: 416 425.2731 1190.6561 895.7055 68.2818 -77328.4999 6208.5707 0.0000 0.0000 16059.3627 -52480.6500 334.0749 19.6872 29.0332 240990.2116 ENERGY: 417 430.7262 1193.3892 897.1654 67.7776 -77339.2104 6200.4135 0.0000 0.0000 16068.7177 -52481.0208 334.2695 42.1503 52.0458 240990.2116 ENERGY: 418 439.4868 1198.5479 897.6866 67.2145 -77353.1901 6195.2873 0.0000 0.0000 16074.2891 -52480.6780 334.3854 62.5219 73.3148 240990.2116 ENERGY: 419 444.0931 1206.0469 897.3865 66.0992 -77366.9503 6193.1828 0.0000 0.0000 16079.7178 -52480.4240 334.4983 82.1001 93.7604 240990.2116 TIMING: 420 CPU: 103.615, 0.0953902/step Wall: 103.615, 0.0953902/step, 0.00211978 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 439.7141 1215.3173 897.2097 64.2872 -77379.5726 6194.3425 0.0000 0.0000 16087.9572 -52480.7446 334.6697 101.5247 114.1867 240990.2116 ENERGY: 421 429.0892 1227.3010 898.3202 62.1158 -77392.2649 6199.1371 0.0000 0.0000 16095.2290 -52481.0727 334.8210 119.1788 132.2025 240990.2116 ENERGY: 422 419.1302 1240.8238 901.3756 60.3209 -77406.9799 6207.1269 0.0000 0.0000 16097.4780 -52480.7246 334.8678 129.7561 141.6647 240990.2116 ENERGY: 423 414.3634 1249.1625 905.9718 59.7527 -77424.9206 6215.9911 0.0000 0.0000 16099.8737 -52479.8054 334.9176 126.4359 135.3293 240990.2116 ENERGY: 424 414.3878 1245.3977 910.6976 60.8495 -77446.0734 6221.2379 0.0000 0.0000 16113.8917 -52479.6112 335.2092 101.8522 106.8845 240990.2116 ENERGY: 425 416.0018 1231.6605 913.9566 63.3213 -77468.6018 6221.3891 0.0000 0.0000 16141.9859 -52480.2867 335.7937 56.9369 59.9271 240990.2116 ENERGY: 426 415.8630 1217.0076 914.8386 66.4419 -77488.9510 6218.9053 0.0000 0.0000 16175.0787 -52480.8159 336.4821 3.1265 6.8888 240990.2116 ENERGY: 427 411.6245 1207.1507 913.4800 69.5728 -77503.3859 6215.7658 0.0000 0.0000 16204.9625 -52480.8297 337.1037 -47.3324 -40.8427 240990.2116 ENERGY: 428 403.2767 1200.0035 910.9243 72.3427 -77510.0071 6212.2257 0.0000 0.0000 16230.6515 -52480.5827 337.6381 -85.7475 -76.3055 240990.2116 ENERGY: 429 394.9874 1189.4228 908.6960 74.4608 -77509.2087 6206.1861 0.0000 0.0000 16254.7418 -52480.7138 338.1393 -110.1222 -98.4474 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 393.9107 1173.0817 908.1681 75.5389 -77502.4127 6195.1921 0.0000 0.0000 16275.2195 -52481.3016 338.5653 -121.4491 -108.6341 240990.2116 ENERGY: 431 404.2099 1156.9380 909.8196 75.2360 -77490.8224 6179.2840 0.0000 0.0000 16283.5930 -52481.7419 338.7395 -120.5400 -106.4296 240990.2116 ENERGY: 432 421.6894 1150.4702 912.8124 73.5736 -77474.5788 6160.9275 0.0000 0.0000 16273.7415 -52481.3641 338.5345 -104.6298 -89.5325 240990.2116 ENERGY: 433 436.5260 1157.1889 915.3424 70.9421 -77453.7585 6142.7138 0.0000 0.0000 16250.6718 -52480.3735 338.0546 -73.2657 -58.5518 240990.2116 ENERGY: 434 442.3864 1171.0004 915.6806 67.8909 -77430.1370 6126.0904 0.0000 0.0000 16227.3817 -52479.7066 337.5701 -33.3985 -21.0829 240990.2116 ENERGY: 435 441.2246 1182.8153 913.1786 65.1482 -77407.4908 6112.4623 0.0000 0.0000 16212.8001 -52479.8617 337.2668 2.8254 11.8473 240990.2116 ENERGY: 436 438.1021 1189.8030 908.5347 63.5213 -77389.7289 6104.4029 0.0000 0.0000 16204.9955 -52480.3694 337.1044 26.9646 33.3329 240990.2116 ENERGY: 437 433.5280 1196.7800 903.2531 63.3669 -77378.3663 6104.2319 0.0000 0.0000 16196.6525 -52480.5540 336.9309 37.3937 43.4544 240990.2116 ENERGY: 438 423.9408 1208.0877 898.8338 64.2671 -77371.8148 6111.6502 0.0000 0.0000 16184.8114 -52480.2238 336.6845 37.8975 45.5824 240990.2116 ENERGY: 439 409.4500 1218.7560 896.0738 65.3720 -77367.3399 6123.9360 0.0000 0.0000 16173.9652 -52479.7868 336.4589 33.0380 42.6500 240990.2116 TIMING: 440 CPU: 105.533, 0.0959094/step Wall: 105.533, 0.0959094/step, 0.00159849 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 397.5797 1217.9893 894.8109 65.9929 -77363.5449 6137.6728 0.0000 0.0000 16169.5215 -52479.9779 336.3665 25.1608 35.9067 240990.2116 ENERGY: 441 396.3453 1203.5016 894.4493 65.9434 -77360.4531 6150.7799 0.0000 0.0000 16168.7813 -52480.6524 336.3511 17.0423 28.5497 240990.2116 ENERGY: 442 404.3002 1186.9096 894.5185 65.5213 -77358.2939 6163.6401 0.0000 0.0000 16162.4659 -52480.9382 336.2197 15.9933 29.2301 240990.2116 ENERGY: 443 410.7397 1181.8909 894.7018 65.2042 -77356.4801 6177.1506 0.0000 0.0000 16146.4039 -52480.3889 335.8856 32.9938 47.9709 240990.2116 ENERGY: 444 407.0439 1190.9848 894.6867 65.2654 -77354.9725 6190.8797 0.0000 0.0000 16126.4158 -52479.6961 335.4698 71.4832 86.6983 240990.2116 ENERGY: 445 395.8110 1204.6803 894.0398 65.6445 -77355.4876 6204.5461 0.0000 0.0000 16111.4436 -52479.3224 335.1583 125.2158 138.0480 240990.2116 ENERGY: 446 387.3605 1210.2727 892.2882 66.1445 -77361.3179 6219.1587 0.0000 0.0000 16106.8216 -52479.2717 335.0622 182.0536 190.6013 240990.2116 ENERGY: 447 388.5134 1202.4293 889.2536 66.7060 -77375.1891 6235.6641 0.0000 0.0000 16113.0516 -52479.5711 335.1918 230.6251 235.2468 240990.2116 ENERGY: 448 396.2459 1187.6468 885.2101 67.4854 -77397.4049 6254.6269 0.0000 0.0000 16126.1495 -52480.0403 335.4642 267.0784 270.0549 240990.2116 ENERGY: 449 401.7990 1178.0576 880.7803 68.5772 -77426.3537 6276.8327 0.0000 0.0000 16140.0765 -52480.2306 335.7540 295.0021 299.3590 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 399.6079 1179.2760 876.7895 69.6860 -77459.9517 6301.9186 0.0000 0.0000 16152.7160 -52479.9577 336.0169 319.7045 326.9624 240990.2116 ENERGY: 451 391.7640 1184.0095 874.0269 70.4263 -77495.7860 6327.5511 0.0000 0.0000 16168.2219 -52479.7863 336.3394 342.5935 352.3427 240990.2116 ENERGY: 452 384.9848 1180.3492 873.0755 70.9954 -77529.8466 6351.1578 0.0000 0.0000 16188.6925 -52480.5913 336.7653 362.1840 373.3567 240990.2116 ENERGY: 453 384.8678 1167.4297 874.3213 72.0551 -77555.9096 6371.8923 0.0000 0.0000 16203.2770 -52482.0664 337.0687 377.3256 390.1338 240990.2116 ENERGY: 454 392.5912 1156.6313 877.9144 73.7915 -77567.1642 6390.3274 0.0000 0.0000 16193.3159 -52482.5926 336.8615 390.4457 405.1847 240990.2116 ENERGY: 455 404.5358 1155.3221 883.6219 75.4676 -77559.5455 6406.5134 0.0000 0.0000 16152.6365 -52481.4482 336.0152 404.6504 420.5704 240990.2116 ENERGY: 456 413.7220 1158.3987 890.7127 76.0574 -77534.6089 6419.4667 0.0000 0.0000 16096.3520 -52479.8994 334.8444 420.5861 435.5027 240990.2116 ENERGY: 457 413.8272 1158.4457 897.9949 75.1577 -77499.1340 6428.5615 0.0000 0.0000 16045.8763 -52479.2709 333.7944 435.1505 447.4328 240990.2116 ENERGY: 458 404.3926 1156.9842 904.1550 73.2350 -77462.6623 6433.9678 0.0000 0.0000 16010.3559 -52479.5718 333.0554 443.1465 452.7004 240990.2116 ENERGY: 459 391.6664 1161.3414 908.2806 71.1552 -77434.5554 6436.0125 0.0000 0.0000 15986.4298 -52479.6695 332.5577 440.9951 448.8227 240990.2116 TIMING: 460 CPU: 107.481, 0.0973825/step Wall: 107.481, 0.0973825/step, 0.00108203 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 383.1763 1172.4791 910.0615 69.6218 -77421.8467 6434.3785 0.0000 0.0000 15973.1609 -52478.9686 332.2817 429.6467 436.3549 240990.2116 ENERGY: 461 382.0324 1180.9851 909.6681 68.9431 -77427.5390 6427.8439 0.0000 0.0000 15979.7205 -52478.3458 332.4181 413.4766 419.0490 240990.2116 ENERGY: 462 386.8846 1177.2493 907.7194 68.9901 -77449.6096 6415.5289 0.0000 0.0000 16014.4714 -52478.7659 333.1411 398.0982 403.4005 240990.2116 ENERGY: 463 395.4630 1162.5032 904.9582 69.2453 -77481.4657 6397.4292 0.0000 0.0000 16071.8009 -52480.0659 334.3336 388.4119 394.7843 240990.2116 ENERGY: 464 405.9392 1147.4136 901.7961 69.0971 -77513.7178 6373.6213 0.0000 0.0000 16134.7113 -52481.1393 335.6423 385.3499 393.7407 240990.2116 ENERGY: 465 415.5549 1140.6756 898.5642 68.2801 -77537.3240 6344.0624 0.0000 0.0000 16188.7509 -52481.4358 336.7665 385.3051 395.2536 240990.2116 ENERGY: 466 420.8474 1140.7574 896.0478 67.0393 -77545.6404 6309.9726 0.0000 0.0000 16229.4514 -52481.5245 337.6132 382.8175 393.1693 240990.2116 ENERGY: 467 420.6868 1140.5570 895.2148 65.8951 -77535.5474 6275.4379 0.0000 0.0000 16255.8971 -52481.8588 338.1633 374.8723 384.7787 240990.2116 ENERGY: 468 417.5218 1138.2375 896.3366 65.3195 -77509.0980 6245.6496 0.0000 0.0000 16263.9475 -52482.0854 338.3308 359.7339 369.4228 240990.2116 ENERGY: 469 413.9330 1138.4270 898.6030 65.4913 -77473.1980 6223.6272 0.0000 0.0000 16251.6885 -52481.4281 338.0758 337.1994 346.9349 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 409.2178 1143.5904 900.6056 66.0982 -77437.1048 6209.3742 0.0000 0.0000 16227.9461 -52480.2725 337.5819 307.6257 317.6209 240990.2116 ENERGY: 471 401.6614 1149.4607 901.2047 66.3412 -77407.6179 6200.8728 0.0000 0.0000 16208.4466 -52479.6304 337.1762 273.4821 283.2294 240990.2116 ENERGY: 472 393.6459 1150.0577 900.1331 65.3458 -77386.4130 6195.4318 0.0000 0.0000 16201.7005 -52480.0983 337.0359 235.4180 245.0165 240990.2116 ENERGY: 473 391.5576 1144.8128 898.0967 62.8617 -77370.4401 6191.1170 0.0000 0.0000 16200.8224 -52481.1718 337.0176 194.0099 203.8710 240990.2116 ENERGY: 474 398.8768 1138.9138 896.4473 59.6475 -77354.7193 6187.7167 0.0000 0.0000 16191.5279 -52481.5893 336.8243 152.3994 163.5528 240990.2116 ENERGY: 475 410.5540 1135.6592 896.5206 57.0567 -77335.5457 6185.9840 0.0000 0.0000 16168.8346 -52480.9365 336.3522 118.7704 131.2180 240990.2116 ENERGY: 476 416.8949 1132.0291 898.9220 56.2247 -77312.0268 6186.2329 0.0000 0.0000 16141.4061 -52480.3171 335.7816 101.1972 114.2066 240990.2116 ENERGY: 477 413.7983 1125.9423 903.2623 57.6043 -77286.2386 6188.1365 0.0000 0.0000 16116.8583 -52480.6366 335.2710 102.1318 115.1118 240990.2116 ENERGY: 478 406.6236 1122.4891 908.4784 61.0016 -77262.3193 6191.4947 0.0000 0.0000 16091.1916 -52481.0403 334.7370 118.1453 130.7480 240990.2116 ENERGY: 479 402.1085 1127.2201 913.3000 65.7783 -77245.0739 6196.2948 0.0000 0.0000 16060.1221 -52480.2500 334.0907 144.5666 155.8114 240990.2116 TIMING: 480 CPU: 109.453, 0.0985988/step Wall: 109.453, 0.0985989/step, 0.000547772 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 399.3705 1136.1732 916.4833 70.9825 -77237.7795 6201.3240 0.0000 0.0000 16034.5980 -52478.8479 333.5597 177.4897 186.0521 240990.2116 ENERGY: 481 392.9688 1138.6716 917.0448 75.4984 -77240.0245 6204.3441 0.0000 0.0000 16032.7916 -52478.7052 333.5222 213.1395 218.4935 240990.2116 ENERGY: 482 383.3112 1131.2559 914.8298 78.3876 -77247.7652 6204.2058 0.0000 0.0000 16055.2818 -52480.4931 333.9900 246.0512 250.0491 240990.2116 ENERGY: 483 377.9852 1124.5295 910.9456 79.2045 -77255.3882 6202.4764 0.0000 0.0000 16077.9510 -52482.2960 334.4616 272.9584 278.9454 240990.2116 ENERGY: 484 381.0398 1131.4898 907.2969 78.0294 -77259.0442 6202.0623 0.0000 0.0000 16077.2073 -52481.9186 334.4461 295.6842 305.8175 240990.2116 ENERGY: 485 386.4010 1149.8708 905.3655 75.3526 -77258.2645 6203.3065 0.0000 0.0000 16058.0082 -52479.9600 334.0467 316.8019 330.4034 240990.2116 ENERGY: 486 386.3955 1163.0827 905.3527 72.0005 -77255.1533 6203.8617 0.0000 0.0000 16045.2905 -52479.1697 333.7822 334.0465 348.3923 240990.2116 ENERGY: 487 383.3018 1160.7363 906.4993 68.9840 -77251.6623 6202.3830 0.0000 0.0000 16049.3389 -52480.4190 333.8664 340.4137 353.6297 240990.2116 ENERGY: 488 386.0055 1149.7762 907.9556 66.9869 -77247.8722 6200.3365 0.0000 0.0000 16055.3702 -52481.4414 333.9918 331.1327 343.2336 240990.2116 ENERGY: 489 395.7386 1141.9485 909.2355 65.8076 -77243.0762 6198.9637 0.0000 0.0000 16050.6033 -52480.7791 333.8927 308.5364 319.4823 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 402.2987 1140.0622 910.3617 64.6944 -77237.6838 6197.4446 0.0000 0.0000 16042.9988 -52479.8235 333.7345 279.1236 288.5377 240990.2116 ENERGY: 491 397.5790 1142.2181 911.8412 63.4154 -77233.4208 6194.1457 0.0000 0.0000 16043.8819 -52480.3396 333.7529 247.4511 255.4281 240990.2116 ENERGY: 492 387.4131 1151.4000 914.1936 62.6061 -77231.3869 6187.8414 0.0000 0.0000 16046.4059 -52481.5267 333.8054 212.3891 220.0807 240990.2116 ENERGY: 493 384.3425 1170.9393 917.2761 62.9064 -77230.7219 6177.7202 0.0000 0.0000 16036.3038 -52481.2336 333.5952 172.1293 179.9136 240990.2116 ENERGY: 494 391.2209 1193.4795 920.0935 64.1025 -77229.5367 6163.3765 0.0000 0.0000 16017.6105 -52479.6533 333.2064 128.0044 135.7763 240990.2116 ENERGY: 495 398.5557 1205.4546 921.2975 65.3950 -77225.5344 6145.5944 0.0000 0.0000 16010.1276 -52479.1096 333.0507 86.5670 94.3756 240990.2116 ENERGY: 496 398.3768 1204.0595 919.8418 66.2351 -77215.7010 6126.3978 0.0000 0.0000 16020.2944 -52480.4956 333.2622 53.5934 63.2447 240990.2116 ENERGY: 497 394.5346 1200.9996 915.3467 66.6310 -77196.9797 6107.7328 0.0000 0.0000 16029.7208 -52482.0143 333.4583 30.8044 44.3650 240990.2116 ENERGY: 498 396.3460 1206.7638 908.2467 66.9201 -77168.7757 6090.4334 0.0000 0.0000 16018.4257 -52481.6401 333.2233 17.7586 34.8724 240990.2116 ENERGY: 499 406.3273 1217.5554 899.7242 67.4894 -77135.9193 6074.2696 0.0000 0.0000 15990.7579 -52479.7955 332.6478 13.5194 31.1337 240990.2116 TIMING: 500 CPU: 111.436, 0.099184/step Wall: 111.436, 0.099184/step, 0 hours remaining, 91296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP